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 1ort_1_I DATA FIRST_RESID 1 DATA SEQUENCE AFNMHNRNLL SLMHHSTREL RYLLDLSRDL KRAKYTGTEQ QHLKRKNIAL DATA SEQUENCE IFEKTSTRTR CAFEVAAYDQ GANVTYIDPN SSQIGHKESM KDTARVLGRM DATA SEQUENCE YDAIGYRGFK QEIVEELAKF AGVPVFNGLT DEYHPTQMLA DVLTMREHSD DATA SEQUENCE KPLHDISYAY LGDARNNMGN SLLLIGAKLG MDVRIAAPKA LWPHDEFVAQ DATA SEQUENCE CKKFAEESGA KLTLTEDPKE AVKGVDFVHT DVWVSMGEPV EAWGERIKEL DATA SEQUENCE LPYQVNMEIM KATGNPRAKF MHCLPAFHNS ETKVGKQIAE QYPNLANGIE DATA SEQUENCE VTEDVFESPY NIAFEQAENR MHTIKAILVS TLADI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 F N 0.656 120.551 119.950 -0.091 0.000 2.172 2 F HA 0.064 4.590 4.527 -0.001 0.000 0.517 2 F C -0.689 174.931 175.800 -0.300 0.000 1.283 2 F CA 0.547 58.434 58.000 -0.190 0.000 1.659 2 F CB -1.017 37.846 39.000 -0.228 0.000 2.647 2 F HN 1.424 nan 8.300 nan 0.000 0.726 3 N N 5.978 124.173 118.700 -0.843 0.000 2.708 3 N HA 0.675 5.414 4.740 -0.000 0.000 0.257 3 N C -0.753 174.397 175.510 -0.600 0.000 1.373 3 N CA -0.876 51.822 53.050 -0.587 0.000 0.843 3 N CB 1.873 40.251 38.487 -0.183 0.000 1.503 3 N HN 0.492 nan 8.380 nan 0.000 0.504 4 M N 0.112 119.487 119.600 -0.376 0.000 3.002 4 M HA 0.184 4.663 4.480 -0.000 0.000 0.398 4 M C -0.555 175.711 176.300 -0.057 0.000 1.366 4 M CA -0.563 54.624 55.300 -0.188 0.000 0.824 4 M CB 0.040 32.577 32.600 -0.107 0.000 1.414 4 M HN 0.351 nan 8.290 nan 0.000 0.501 5 H N 2.638 121.682 119.070 -0.043 0.000 3.094 5 H HA 0.012 4.567 4.556 -0.001 0.000 0.320 5 H C 0.856 176.198 175.328 0.023 0.000 1.000 5 H CA 1.470 57.523 56.048 0.007 0.000 1.413 5 H CB 0.493 30.245 29.762 -0.016 0.000 1.405 5 H HN 0.569 nan 8.280 nan 0.000 0.586 6 N N 1.001 119.814 118.700 0.190 0.000 2.900 6 N HA -0.256 4.484 4.740 -0.000 0.000 0.240 6 N C 0.299 175.860 175.510 0.086 0.000 0.953 6 N CA 0.722 53.843 53.050 0.119 0.000 0.950 6 N CB -0.289 38.245 38.487 0.079 0.000 1.102 6 N HN 0.504 nan 8.380 nan 0.000 0.593 7 R N 2.442 123.003 120.500 0.103 0.000 2.401 7 R HA 0.141 4.481 4.340 -0.000 0.000 0.299 7 R C -0.170 176.207 176.300 0.129 0.000 1.064 7 R CA -0.176 55.983 56.100 0.099 0.000 1.000 7 R CB 0.353 30.712 30.300 0.097 0.000 0.973 7 R HN 0.077 nan 8.270 nan 0.000 0.438 8 N N 3.658 122.400 118.700 0.070 0.000 2.395 8 N HA -0.053 4.686 4.740 -0.000 0.000 0.246 8 N C -0.354 175.269 175.510 0.189 0.000 1.246 8 N CA 0.035 53.115 53.050 0.050 0.000 0.879 8 N CB 0.476 38.965 38.487 0.002 0.000 1.098 8 N HN 0.495 nan 8.380 nan 0.000 0.444 9 L N 3.351 124.763 121.223 0.315 0.000 2.783 9 L HA 0.155 4.495 4.340 -0.000 0.000 0.235 9 L C -0.440 176.566 176.870 0.225 0.000 1.260 9 L CA -0.465 54.560 54.840 0.309 0.000 1.184 9 L CB -0.515 41.756 42.059 0.353 0.000 1.472 9 L HN 0.347 nan 8.230 nan 0.000 0.426 10 L N 0.633 121.933 121.223 0.129 0.000 2.536 10 L HA 0.422 4.762 4.340 -0.000 0.000 0.242 10 L C 0.055 176.959 176.870 0.056 0.000 1.280 10 L CA -0.236 54.657 54.840 0.089 0.000 1.221 10 L CB -0.949 41.130 42.059 0.033 0.000 1.449 10 L HN 0.491 nan 8.230 nan 0.000 0.405 11 S N 1.702 117.451 115.700 0.082 0.000 3.823 11 S HA -0.111 4.359 4.470 -0.000 0.000 0.560 11 S C -0.137 174.455 174.600 -0.013 0.000 0.724 11 S CA 0.021 58.251 58.200 0.049 0.000 1.394 11 S CB -1.940 61.276 63.200 0.027 0.000 0.856 11 S HN 0.640 nan 8.310 nan 0.000 0.768 12 L N 2.999 124.207 121.223 -0.026 0.000 2.277 12 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 12 L C 1.338 178.111 176.870 -0.161 0.000 1.028 12 L CA -0.672 54.050 54.840 -0.197 0.000 0.835 12 L CB 1.077 42.786 42.059 -0.584 0.000 1.215 12 L HN 0.648 nan 8.230 nan 0.000 0.425 13 M N 2.089 121.605 119.600 -0.141 0.000 2.460 13 M HA -0.015 4.464 4.480 -0.000 0.000 0.263 13 M C -0.077 176.243 176.300 0.033 0.000 1.071 13 M CA 1.517 56.773 55.300 -0.073 0.000 1.096 13 M CB -0.275 32.227 32.600 -0.163 0.000 1.408 13 M HN 0.337 nan 8.290 nan 0.000 0.463 14 H N 0.741 119.713 119.070 -0.165 0.000 2.646 14 H HA 0.603 5.159 4.556 -0.000 0.000 0.328 14 H C -1.084 174.058 175.328 -0.310 0.000 0.998 14 H CA -0.720 55.248 56.048 -0.133 0.000 1.225 14 H CB 0.261 29.986 29.762 -0.061 0.000 1.457 14 H HN 0.185 nan 8.280 nan 0.000 0.505 15 H N 0.170 119.317 119.070 0.129 0.000 3.098 15 H HA 0.069 4.625 4.556 0.000 0.000 0.293 15 H C -0.378 174.964 175.328 0.022 0.000 1.231 15 H CA -0.996 55.094 56.048 0.070 0.000 1.592 15 H CB 0.599 30.396 29.762 0.058 0.000 2.251 15 H HN 0.638 nan 8.280 nan 0.000 0.415 16 S N 1.285 117.098 115.700 0.187 0.000 2.571 16 S HA -0.079 4.390 4.470 -0.000 0.000 0.298 16 S C 1.293 175.927 174.600 0.057 0.000 1.280 16 S CA 0.567 58.827 58.200 0.101 0.000 1.052 16 S CB 0.569 63.842 63.200 0.120 0.000 0.799 16 S HN 0.631 nan 8.310 nan 0.000 0.501 17 T N 1.683 116.244 114.554 0.012 0.000 2.849 17 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 17 T C 1.854 176.562 174.700 0.013 0.000 1.066 17 T CA 1.549 63.646 62.100 -0.005 0.000 1.130 17 T CB -0.283 68.577 68.868 -0.014 0.000 0.864 17 T HN 0.695 nan 8.240 nan 0.000 0.481 18 R N 1.043 121.557 120.500 0.023 0.000 2.081 18 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 18 R C 2.226 178.571 176.300 0.075 0.000 1.131 18 R CA 1.590 57.694 56.100 0.007 0.000 0.960 18 R CB -0.068 30.231 30.300 -0.001 0.000 0.856 18 R HN 0.463 nan 8.270 nan 0.000 0.436 19 E N 0.238 120.526 120.200 0.146 0.000 2.107 19 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 19 E C 2.084 178.743 176.600 0.099 0.000 0.982 19 E CA 1.093 57.605 56.400 0.187 0.000 0.809 19 E CB 0.022 29.731 29.700 0.015 0.000 0.756 19 E HN 0.353 nan 8.360 nan 0.000 0.459 20 L N 0.409 121.651 121.223 0.032 0.000 2.017 20 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 20 L C 2.670 179.539 176.870 -0.001 0.000 1.073 20 L CA 1.124 55.967 54.840 0.004 0.000 0.745 20 L CB -0.412 41.654 42.059 0.010 0.000 0.894 20 L HN 0.075 nan 8.230 nan 0.000 0.432 21 R N -0.916 119.590 120.500 0.011 0.000 2.120 21 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 21 R C 2.325 178.620 176.300 -0.009 0.000 1.123 21 R CA 1.518 57.613 56.100 -0.010 0.000 0.975 21 R CB -0.344 29.948 30.300 -0.014 0.000 0.866 21 R HN 0.302 nan 8.270 nan 0.000 0.446 22 Y N 1.013 121.276 120.300 -0.062 0.000 2.114 22 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 22 Y C 1.889 177.772 175.900 -0.027 0.000 1.143 22 Y CA 1.325 59.402 58.100 -0.038 0.000 1.135 22 Y CB -0.471 38.027 38.460 0.062 0.000 0.980 22 Y HN -0.064 nan 8.280 nan 0.000 0.499 23 L N 0.099 121.159 121.223 -0.272 0.000 2.127 23 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 23 L C 2.180 178.896 176.870 -0.257 0.000 1.089 23 L CA 1.691 56.336 54.840 -0.325 0.000 0.757 23 L CB -0.887 41.087 42.059 -0.141 0.000 0.899 23 L HN 0.368 nan 8.230 nan 0.000 0.434 24 L N -1.806 119.313 121.223 -0.174 0.000 2.270 24 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 24 L C 1.951 178.732 176.870 -0.147 0.000 1.104 24 L CA 0.256 55.012 54.840 -0.140 0.000 0.804 24 L CB -0.476 41.524 42.059 -0.098 0.000 0.937 24 L HN 0.133 nan 8.230 nan 0.000 0.450 25 D N 0.315 120.616 120.400 -0.165 0.000 2.091 25 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 25 D C 2.079 178.269 176.300 -0.183 0.000 0.980 25 D CA 1.001 54.916 54.000 -0.141 0.000 0.831 25 D CB -0.130 40.603 40.800 -0.111 0.000 0.987 25 D HN 0.073 nan 8.370 nan 0.000 0.460 26 L N 1.146 122.188 121.223 -0.302 0.000 2.079 26 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 26 L C 2.037 178.792 176.870 -0.192 0.000 1.081 26 L CA 1.680 56.351 54.840 -0.282 0.000 0.752 26 L CB -0.653 41.131 42.059 -0.460 0.000 0.896 26 L HN -0.049 nan 8.230 nan 0.000 0.433 27 S N -0.987 114.607 115.700 -0.177 0.000 2.453 27 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 27 S C 2.025 176.560 174.600 -0.108 0.000 1.005 27 S CA 0.803 58.931 58.200 -0.120 0.000 0.949 27 S CB -0.522 62.615 63.200 -0.104 0.000 0.774 27 S HN 0.533 nan 8.310 nan 0.000 0.510 28 R N 1.716 122.149 120.500 -0.113 0.000 2.066 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 28 R C 1.001 177.243 176.300 -0.097 0.000 1.131 28 R CA 1.798 57.838 56.100 -0.100 0.000 0.955 28 R CB -0.341 29.909 30.300 -0.085 0.000 0.851 28 R HN 0.277 nan 8.270 nan 0.000 0.432 29 D N 0.497 120.842 120.400 -0.092 0.000 2.277 29 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 29 D C 1.667 177.922 176.300 -0.076 0.000 0.962 29 D CA 0.477 54.434 54.000 -0.073 0.000 0.865 29 D CB 0.114 40.876 40.800 -0.064 0.000 0.939 29 D HN 0.179 nan 8.370 nan 0.000 0.510 30 L N 0.893 122.063 121.223 -0.090 0.000 2.395 30 L HA 0.013 4.352 4.340 -0.000 0.000 0.218 30 L C 2.046 178.841 176.870 -0.125 0.000 1.130 30 L CA 1.111 55.905 54.840 -0.077 0.000 0.826 30 L CB -0.461 41.560 42.059 -0.062 0.000 0.941 30 L HN -0.107 nan 8.230 nan 0.000 0.451 31 K N -0.527 119.739 120.400 -0.223 0.000 2.021 31 K HA -0.089 4.230 4.320 -0.000 0.000 0.205 31 K C 2.144 178.589 176.600 -0.259 0.000 1.047 31 K CA 0.756 56.742 56.287 -0.500 0.000 0.943 31 K CB 0.091 32.253 32.500 -0.565 0.000 0.725 31 K HN 0.168 nan 8.250 nan 0.000 0.439 32 R N 0.144 120.594 120.500 -0.083 0.000 2.127 32 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 32 R C 2.287 178.589 176.300 0.003 0.000 1.134 32 R CA 1.236 57.353 56.100 0.029 0.000 0.975 32 R CB -0.321 29.981 30.300 0.003 0.000 0.865 32 R HN 0.224 nan 8.270 nan 0.000 0.447 33 A N 1.393 124.183 122.820 -0.049 0.000 1.968 33 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 33 A C 2.073 179.629 177.584 -0.048 0.000 1.169 33 A CA 1.112 53.131 52.037 -0.030 0.000 0.638 33 A CB -0.257 18.729 19.000 -0.023 0.000 0.812 33 A HN 0.194 nan 8.150 nan 0.000 0.446 34 K N -1.352 118.966 120.400 -0.137 0.000 2.001 34 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 34 K C 1.780 178.296 176.600 -0.140 0.000 1.048 34 K CA 1.682 57.857 56.287 -0.186 0.000 0.932 34 K CB -0.374 31.929 32.500 -0.329 0.000 0.715 34 K HN 0.449 nan 8.250 nan 0.000 0.437 35 Y N 1.023 121.316 120.300 -0.012 0.000 2.256 35 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 35 Y C 2.360 178.253 175.900 -0.012 0.000 1.155 35 Y CA 1.520 59.611 58.100 -0.014 0.000 1.203 35 Y CB -0.590 37.849 38.460 -0.035 0.000 0.980 35 Y HN 0.158 nan 8.280 nan 0.000 0.530 36 T N -2.148 112.497 114.554 0.152 0.000 3.057 36 T HA 0.229 4.579 4.350 -0.000 0.000 0.254 36 T C 1.674 176.404 174.700 0.050 0.000 1.094 36 T CA 0.700 62.848 62.100 0.080 0.000 1.088 36 T CB -0.290 68.613 68.868 0.058 0.000 0.934 36 T HN 0.479 nan 8.240 nan 0.000 0.497 37 G N 1.346 110.170 108.800 0.040 0.000 2.176 37 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 37 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 37 G C 0.791 175.703 174.900 0.019 0.000 1.024 37 G CA 0.716 45.831 45.100 0.024 0.000 0.755 37 G HN 0.460 nan 8.290 nan 0.000 0.507 38 T N -0.541 114.025 114.554 0.020 0.000 3.081 38 T HA 0.174 4.523 4.350 -0.000 0.000 0.250 38 T C 1.013 175.728 174.700 0.025 0.000 1.100 38 T CA 0.697 62.809 62.100 0.021 0.000 1.038 38 T CB 0.054 68.934 68.868 0.020 0.000 0.962 38 T HN 0.635 nan 8.240 nan 0.000 0.516 39 E N 2.075 122.286 120.200 0.018 0.000 2.366 39 E HA 0.054 4.403 4.350 -0.000 0.000 0.266 39 E C -0.279 176.344 176.600 0.038 0.000 1.015 39 E CA 0.143 56.559 56.400 0.027 0.000 0.906 39 E CB 0.435 30.138 29.700 0.006 0.000 0.979 39 E HN 0.383 nan 8.360 nan 0.000 0.443 40 Q N 3.011 122.858 119.800 0.079 0.000 2.274 40 Q HA 0.180 4.520 4.340 -0.000 0.000 0.260 40 Q C -0.820 175.171 176.000 -0.014 0.000 0.974 40 Q CA -0.663 55.163 55.803 0.037 0.000 0.876 40 Q CB 1.833 30.636 28.738 0.109 0.000 1.297 40 Q HN 0.543 nan 8.270 nan 0.000 0.446 41 Q N 2.107 121.829 119.800 -0.129 0.000 2.344 41 Q HA 0.091 4.430 4.340 -0.000 0.000 0.253 41 Q C -0.143 175.682 176.000 -0.291 0.000 1.050 41 Q CA 0.101 55.835 55.803 -0.115 0.000 0.912 41 Q CB 0.550 29.246 28.738 -0.070 0.000 1.258 41 Q HN 0.526 nan 8.270 nan 0.000 0.443 42 H N 2.744 121.835 119.070 0.036 0.000 2.505 42 H HA 0.164 4.723 4.556 0.004 0.000 0.289 42 H C 0.225 175.586 175.328 0.057 0.000 1.052 42 H CA 0.297 56.373 56.048 0.046 0.000 1.156 42 H CB 0.618 30.408 29.762 0.047 0.000 1.507 42 H HN 0.513 nan 8.280 nan 0.000 0.548 43 L N 0.702 121.982 121.223 0.095 0.000 3.366 43 L HA 0.172 4.511 4.340 -0.000 0.000 0.304 43 L C 0.150 177.064 176.870 0.074 0.000 1.292 43 L CA -0.167 54.732 54.840 0.099 0.000 1.012 43 L CB 0.512 42.633 42.059 0.102 0.000 1.414 43 L HN -0.092 nan 8.230 nan 0.000 0.603 44 K N 1.568 121.992 120.400 0.041 0.000 2.448 44 K HA 0.153 4.473 4.320 -0.000 0.000 0.278 44 K C 0.365 176.991 176.600 0.045 0.000 1.009 44 K CA -0.066 56.240 56.287 0.033 0.000 0.995 44 K CB 0.564 33.067 32.500 0.005 0.000 0.917 44 K HN 0.208 nan 8.250 nan 0.000 0.481 45 R N -0.245 120.285 120.500 0.050 0.000 3.908 45 R HA -0.159 4.181 4.340 -0.000 0.000 0.381 45 R C -0.621 175.715 176.300 0.058 0.000 1.135 45 R CA 0.756 56.883 56.100 0.045 0.000 0.990 45 R CB -1.449 28.870 30.300 0.031 0.000 1.557 45 R HN 0.372 nan 8.270 nan 0.000 0.535 46 K N 1.378 121.827 120.400 0.082 0.000 2.206 46 K HA 0.409 4.729 4.320 -0.000 0.000 0.264 46 K C -0.780 175.896 176.600 0.127 0.000 0.967 46 K CA -0.616 55.733 56.287 0.104 0.000 0.844 46 K CB 1.141 33.716 32.500 0.124 0.000 1.099 46 K HN 0.181 nan 8.250 nan 0.000 0.441 47 N N 2.698 121.484 118.700 0.145 0.000 2.372 47 N HA 0.474 5.214 4.740 -0.000 0.000 0.285 47 N C -0.929 174.789 175.510 0.347 0.000 1.008 47 N CA -0.794 52.382 53.050 0.211 0.000 0.880 47 N CB 1.362 39.945 38.487 0.160 0.000 1.239 47 N HN 0.505 nan 8.380 nan 0.000 0.484 48 I N -0.506 120.247 120.570 0.305 0.000 2.693 48 I HA 0.903 5.073 4.170 -0.000 0.000 0.303 48 I C -0.743 175.408 176.117 0.058 0.000 1.025 48 I CA -0.865 60.585 61.300 0.251 0.000 1.086 48 I CB 1.710 39.847 38.000 0.227 0.000 1.268 48 I HN 0.471 nan 8.210 nan 0.000 0.440 49 A N 5.638 128.310 122.820 -0.248 0.000 2.312 49 A HA 0.836 5.156 4.320 -0.000 0.000 0.328 49 A C -1.147 176.296 177.584 -0.235 0.000 1.158 49 A CA -0.537 51.159 52.037 -0.568 0.000 0.821 49 A CB 1.144 19.601 19.000 -0.906 0.000 1.170 49 A HN 0.700 nan 8.150 nan 0.000 0.490 50 L N 2.431 123.551 121.223 -0.172 0.000 2.427 50 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 50 L C -0.907 175.949 176.870 -0.022 0.000 0.989 50 L CA 0.200 55.001 54.840 -0.065 0.000 0.865 50 L CB 1.212 43.219 42.059 -0.086 0.000 1.209 50 L HN 0.624 nan 8.230 nan 0.000 0.430 51 I N 4.198 124.818 120.570 0.083 0.000 2.291 51 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 51 I C -0.787 175.407 176.117 0.128 0.000 1.064 51 I CA -0.145 61.194 61.300 0.064 0.000 1.269 51 I CB 0.365 38.470 38.000 0.176 0.000 1.418 51 I HN 0.313 nan 8.210 nan 0.000 0.485 52 F N 5.637 125.411 119.950 -0.293 0.000 2.375 52 F HA 0.326 4.853 4.527 -0.000 0.000 0.361 52 F C 1.402 177.077 175.800 -0.209 0.000 1.117 52 F CA -0.786 57.061 58.000 -0.255 0.000 1.037 52 F CB 1.141 40.120 39.000 -0.036 0.000 1.192 52 F HN 0.480 nan 8.300 nan 0.000 0.452 53 E N 1.968 122.070 120.200 -0.163 0.000 2.076 53 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 53 E C 0.559 177.160 176.600 0.001 0.000 0.979 53 E CA 0.620 56.998 56.400 -0.036 0.000 0.807 53 E CB 0.379 30.087 29.700 0.012 0.000 0.761 53 E HN 0.375 nan 8.360 nan 0.000 0.454 54 K N 1.421 121.806 120.400 -0.025 0.000 2.138 54 K HA 0.158 4.478 4.320 -0.000 0.000 0.263 54 K C -0.618 176.052 176.600 0.117 0.000 0.965 54 K CA -0.193 56.119 56.287 0.041 0.000 0.868 54 K CB 1.496 34.017 32.500 0.035 0.000 1.083 54 K HN -0.251 nan 8.250 nan 0.000 0.443 55 T N 1.819 116.468 114.554 0.158 0.000 2.867 55 T HA -0.002 4.348 4.350 -0.000 0.000 0.297 55 T C -0.235 174.599 174.700 0.223 0.000 0.989 55 T CA 0.616 62.859 62.100 0.237 0.000 1.159 55 T CB 0.293 69.262 68.868 0.168 0.000 0.928 55 T HN 0.486 nan 8.240 nan 0.000 0.538 56 S N 2.929 118.828 115.700 0.331 0.000 2.386 56 S HA 0.220 4.689 4.470 -0.000 0.000 0.152 56 S C 1.406 176.157 174.600 0.252 0.000 1.511 56 S CA -0.687 57.668 58.200 0.258 0.000 1.246 56 S CB 0.240 63.568 63.200 0.213 0.000 1.338 56 S HN 0.746 nan 8.310 nan 0.000 0.409 57 T N 2.898 117.533 114.554 0.135 0.000 2.653 57 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 57 T C 1.869 176.606 174.700 0.061 0.000 1.035 57 T CA 1.514 63.646 62.100 0.052 0.000 1.154 57 T CB -0.182 68.706 68.868 0.033 0.000 0.862 57 T HN 0.527 nan 8.240 nan 0.000 0.441 58 R N -0.082 120.474 120.500 0.093 0.000 2.152 58 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 58 R C 2.229 178.598 176.300 0.115 0.000 1.117 58 R CA 1.366 57.517 56.100 0.086 0.000 0.981 58 R CB -0.134 30.224 30.300 0.097 0.000 0.870 58 R HN 0.322 nan 8.270 nan 0.000 0.451 59 T N -0.474 114.204 114.554 0.207 0.000 3.044 59 T HA 0.029 4.379 4.350 -0.000 0.000 0.255 59 T C 1.569 176.537 174.700 0.446 0.000 1.073 59 T CA 0.218 62.505 62.100 0.311 0.000 1.125 59 T CB 0.101 69.177 68.868 0.347 0.000 0.908 59 T HN 0.240 nan 8.240 nan 0.000 0.480 60 R N 0.684 121.372 120.500 0.312 0.000 2.075 60 R HA -0.103 4.236 4.340 -0.000 0.000 0.230 60 R C 2.416 178.686 176.300 -0.050 0.000 1.140 60 R CA 1.848 57.893 56.100 -0.091 0.000 0.928 60 R CB -0.886 29.095 30.300 -0.530 0.000 0.834 60 R HN 0.337 nan 8.270 nan 0.000 0.429 61 C N 0.639 119.900 119.300 -0.064 0.000 2.391 61 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 61 C C 2.956 177.917 174.990 -0.048 0.000 1.217 61 C CA 0.915 59.899 59.018 -0.058 0.000 1.766 61 C CB -1.326 26.392 27.740 -0.037 0.000 2.046 61 C HN 0.723 nan 8.230 nan 0.000 0.475 62 A N -0.382 122.419 122.820 -0.031 0.000 1.902 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 62 A C 1.888 179.376 177.584 -0.159 0.000 1.181 62 A CA 1.584 53.551 52.037 -0.117 0.000 0.623 62 A CB -0.785 18.127 19.000 -0.146 0.000 0.818 62 A HN 0.501 nan 8.150 nan 0.000 0.443 63 F N 0.186 120.084 119.950 -0.086 0.000 2.102 63 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 63 F C 2.575 178.239 175.800 -0.226 0.000 1.105 63 F CA 1.876 59.811 58.000 -0.107 0.000 1.239 63 F CB -0.262 38.722 39.000 -0.025 0.000 0.991 63 F HN 0.282 nan 8.300 nan 0.000 0.474 64 E N -0.069 120.075 120.200 -0.094 0.000 2.023 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 64 E C 2.397 178.686 176.600 -0.517 0.000 1.003 64 E CA 1.808 57.960 56.400 -0.412 0.000 0.809 64 E CB -0.644 28.896 29.700 -0.266 0.000 0.755 64 E HN 0.159 nan 8.360 nan 0.000 0.449 65 V N 1.427 121.237 119.914 -0.172 0.000 2.332 65 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 65 V C 2.356 178.396 176.094 -0.089 0.000 1.055 65 V CA 1.925 64.204 62.300 -0.036 0.000 1.038 65 V CB -0.749 31.053 31.823 -0.036 0.000 0.651 65 V HN 0.321 nan 8.190 nan 0.000 0.450 66 A N -0.207 122.517 122.820 -0.159 0.000 1.902 66 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 66 A C 2.424 179.947 177.584 -0.101 0.000 1.181 66 A CA 2.008 53.957 52.037 -0.148 0.000 0.623 66 A CB -0.758 18.110 19.000 -0.219 0.000 0.818 66 A HN 0.573 nan 8.150 nan 0.000 0.443 67 A N -1.237 121.499 122.820 -0.141 0.000 1.902 67 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 67 A C 2.077 179.653 177.584 -0.013 0.000 1.181 67 A CA 1.606 53.589 52.037 -0.090 0.000 0.623 67 A CB -0.760 18.160 19.000 -0.133 0.000 0.818 67 A HN 0.555 nan 8.150 nan 0.000 0.443 68 Y N 0.745 121.055 120.300 0.017 0.000 2.200 68 Y HA -0.129 4.421 4.550 -0.001 0.000 0.290 68 Y C 2.151 178.049 175.900 -0.004 0.000 1.137 68 Y CA 0.749 58.854 58.100 0.008 0.000 1.163 68 Y CB -0.778 37.681 38.460 -0.003 0.000 0.988 68 Y HN 0.316 nan 8.280 nan 0.000 0.518 69 D N -0.325 120.164 120.400 0.149 0.000 2.182 69 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 69 D C 1.291 177.625 176.300 0.056 0.000 0.986 69 D CA 1.091 55.135 54.000 0.073 0.000 0.847 69 D CB -0.211 40.604 40.800 0.025 0.000 0.942 69 D HN 0.318 nan 8.370 nan 0.000 0.467 70 Q N -0.216 119.619 119.800 0.059 0.000 2.239 70 Q HA 0.228 4.568 4.340 -0.000 0.000 0.219 70 Q C 1.112 177.150 176.000 0.063 0.000 0.901 70 Q CA 0.152 55.987 55.803 0.053 0.000 0.949 70 Q CB 0.290 29.060 28.738 0.052 0.000 1.038 70 Q HN 0.328 nan 8.270 nan 0.000 0.458 71 G N 0.455 109.301 108.800 0.076 0.000 2.186 71 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.266 71 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.266 71 G C 0.531 175.496 174.900 0.109 0.000 0.982 71 G CA 0.555 45.702 45.100 0.077 0.000 0.670 71 G HN 0.626 nan 8.290 nan 0.000 0.533 72 A N -0.698 122.203 122.820 0.135 0.000 2.250 72 A HA 0.753 5.073 4.320 -0.000 0.000 0.283 72 A C 0.330 178.035 177.584 0.202 0.000 1.206 72 A CA 0.300 52.422 52.037 0.142 0.000 0.840 72 A CB 0.488 19.562 19.000 0.124 0.000 1.220 72 A HN 0.573 nan 8.150 nan 0.000 0.505 73 N N -2.441 116.373 118.700 0.190 0.000 2.262 73 N HA 0.583 5.323 4.740 -0.000 0.000 0.295 73 N C -1.720 173.915 175.510 0.208 0.000 1.161 73 N CA -0.461 52.732 53.050 0.238 0.000 0.767 73 N CB 2.393 40.992 38.487 0.186 0.000 1.499 73 N HN 0.351 nan 8.380 nan 0.000 0.476 74 V N 0.871 120.913 119.914 0.213 0.000 2.588 74 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 74 V C -0.632 175.545 176.094 0.139 0.000 1.042 74 V CA -0.585 61.786 62.300 0.119 0.000 0.877 74 V CB 1.978 33.782 31.823 -0.032 0.000 0.996 74 V HN 0.692 nan 8.190 nan 0.000 0.425 75 T N 4.670 119.280 114.554 0.093 0.000 2.801 75 T HA 0.337 4.687 4.350 -0.000 0.000 0.306 75 T C -0.690 174.022 174.700 0.019 0.000 1.020 75 T CA -0.111 62.032 62.100 0.071 0.000 0.948 75 T CB 0.032 68.929 68.868 0.049 0.000 0.962 75 T HN 0.487 nan 8.240 nan 0.000 0.465 76 Y N 4.419 124.657 120.300 -0.103 0.000 2.402 76 Y HA 0.476 5.026 4.550 -0.001 0.000 0.333 76 Y C -0.425 175.401 175.900 -0.123 0.000 1.076 76 Y CA -1.302 56.694 58.100 -0.174 0.000 1.299 76 Y CB 0.211 38.555 38.460 -0.193 0.000 1.197 76 Y HN 0.545 nan 8.280 nan 0.000 0.517 77 I N 6.925 127.140 120.570 -0.593 0.000 2.382 77 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 77 I C 0.025 175.730 176.117 -0.686 0.000 1.007 77 I CA -0.687 60.338 61.300 -0.458 0.000 1.142 77 I CB 0.781 38.636 38.000 -0.241 0.000 1.289 77 I HN 0.617 nan 8.210 nan 0.000 0.453 78 D N 7.440 127.492 120.400 -0.579 0.000 2.307 78 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 78 D C -1.549 174.652 176.300 -0.165 0.000 1.308 78 D CA -0.355 53.414 54.000 -0.386 0.000 0.886 78 D CB 0.459 41.157 40.800 -0.170 0.000 1.202 78 D HN 0.260 nan 8.370 nan 0.000 0.479 79 P HA -0.034 nan 4.420 nan 0.000 0.215 79 P C 0.794 178.090 177.300 -0.007 0.000 1.157 79 P CA 0.901 64.001 63.100 0.001 0.000 0.856 79 P CB 0.257 31.982 31.700 0.042 0.000 0.786 80 N N -0.633 118.062 118.700 -0.007 0.000 2.258 80 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 80 N C 0.091 175.589 175.510 -0.020 0.000 1.012 80 N CA 1.516 54.563 53.050 -0.006 0.000 0.870 80 N CB -0.267 38.219 38.487 -0.001 0.000 0.977 80 N HN 0.122 nan 8.380 nan 0.000 0.434 81 S N -2.812 112.866 115.700 -0.036 0.000 2.630 81 S HA 0.266 4.736 4.470 -0.000 0.000 0.173 81 S C -0.502 174.073 174.600 -0.042 0.000 1.048 81 S CA -0.865 57.312 58.200 -0.038 0.000 1.172 81 S CB 0.127 63.305 63.200 -0.036 0.000 1.638 81 S HN -0.043 nan 8.310 nan 0.000 0.429 82 S N 2.698 118.379 115.700 -0.030 0.000 2.112 82 S HA 0.203 4.672 4.470 -0.000 0.000 0.151 82 S C 0.164 174.772 174.600 0.012 0.000 1.723 82 S CA -0.544 57.647 58.200 -0.016 0.000 1.263 82 S CB 0.124 63.311 63.200 -0.021 0.000 1.194 82 S HN 0.637 nan 8.310 nan 0.000 0.419 83 Q N 3.781 123.587 119.800 0.011 0.000 3.107 83 Q HA 0.201 4.540 4.340 -0.000 0.000 0.268 83 Q C 1.012 177.068 176.000 0.093 0.000 1.382 83 Q CA -0.221 55.611 55.803 0.048 0.000 0.927 83 Q CB -0.193 28.525 28.738 -0.033 0.000 1.755 83 Q HN 0.627 nan 8.270 nan 0.000 0.545 84 I N 1.265 121.880 120.570 0.075 0.000 2.058 84 I HA -0.247 3.923 4.170 -0.000 0.000 0.235 84 I C 2.095 178.245 176.117 0.055 0.000 1.053 84 I CA 1.829 63.165 61.300 0.059 0.000 1.313 84 I CB -0.555 37.484 38.000 0.064 0.000 1.039 84 I HN 0.712 nan 8.210 nan 0.000 0.396 85 G N -1.551 107.280 108.800 0.052 0.000 2.559 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 85 G C 1.269 176.172 174.900 0.005 0.000 1.126 85 G CA 0.516 45.624 45.100 0.015 0.000 0.778 85 G HN 0.425 nan 8.290 nan 0.000 0.543 86 H N 1.467 120.536 119.070 -0.001 0.000 2.253 86 H HA -0.081 4.475 4.556 -0.000 0.000 0.296 86 H C 2.086 177.410 175.328 -0.006 0.000 1.067 86 H CA 2.284 58.331 56.048 -0.002 0.000 1.245 86 H CB 0.189 29.951 29.762 -0.001 0.000 1.364 86 H HN 0.488 nan 8.280 nan 0.000 0.494 87 K N -1.521 118.971 120.400 0.153 0.000 2.644 87 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 87 K C 0.617 177.240 176.600 0.039 0.000 1.113 87 K CA -0.051 56.286 56.287 0.083 0.000 1.073 87 K CB 1.101 33.671 32.500 0.117 0.000 0.811 87 K HN 0.259 nan 8.250 nan 0.000 0.508 88 E N 0.935 121.151 120.200 0.027 0.000 3.596 88 E HA 0.091 4.441 4.350 -0.000 0.000 0.188 88 E C -1.222 175.362 176.600 -0.026 0.000 1.232 88 E CA 0.718 57.118 56.400 0.001 0.000 1.460 88 E CB 1.063 30.766 29.700 0.005 0.000 1.513 88 E HN 0.338 nan 8.360 nan 0.000 0.530 89 S N -0.447 115.234 115.700 -0.030 0.000 2.736 89 S HA -0.131 4.339 4.470 -0.000 0.000 0.857 89 S C 0.437 174.989 174.600 -0.079 0.000 0.822 89 S CA 0.455 58.618 58.200 -0.061 0.000 1.543 89 S CB -1.067 62.077 63.200 -0.094 0.000 1.111 89 S HN 0.309 nan 8.310 nan 0.000 0.220 90 M N 2.594 122.145 119.600 -0.081 0.000 2.116 90 M HA -0.135 4.345 4.480 -0.000 0.000 0.255 90 M C 1.981 178.202 176.300 -0.131 0.000 1.075 90 M CA 2.759 58.002 55.300 -0.095 0.000 1.087 90 M CB -0.697 31.835 32.600 -0.112 0.000 1.340 90 M HN 0.801 nan 8.290 nan 0.000 0.402 91 K N -0.755 119.508 120.400 -0.229 0.000 2.057 91 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 91 K C 1.325 177.741 176.600 -0.307 0.000 1.049 91 K CA 1.849 57.864 56.287 -0.453 0.000 0.931 91 K CB -0.219 31.820 32.500 -0.769 0.000 0.714 91 K HN 0.361 nan 8.250 nan 0.000 0.440 92 D N -0.508 119.773 120.400 -0.198 0.000 2.194 92 D HA -0.095 4.544 4.640 -0.000 0.000 0.204 92 D C 1.832 178.098 176.300 -0.057 0.000 0.964 92 D CA 1.496 55.428 54.000 -0.113 0.000 0.846 92 D CB 0.031 40.780 40.800 -0.085 0.000 0.962 92 D HN 0.420 nan 8.370 nan 0.000 0.490 93 T N -1.657 112.868 114.554 -0.048 0.000 3.054 93 T HA 0.216 4.566 4.350 -0.000 0.000 0.259 93 T C 1.956 176.656 174.700 0.001 0.000 1.092 93 T CA 0.877 62.968 62.100 -0.014 0.000 1.121 93 T CB 0.124 68.987 68.868 -0.008 0.000 0.912 93 T HN -0.013 nan 8.240 nan 0.000 0.489 94 A N 1.827 124.644 122.820 -0.005 0.000 1.930 94 A HA 0.080 4.399 4.320 -0.000 0.000 0.217 94 A C 2.509 180.126 177.584 0.055 0.000 1.175 94 A CA 1.280 53.332 52.037 0.025 0.000 0.627 94 A CB -0.606 18.419 19.000 0.042 0.000 0.815 94 A HN 0.516 nan 8.150 nan 0.000 0.443 95 R N -0.875 119.657 120.500 0.052 0.000 2.096 95 R HA -0.041 4.298 4.340 -0.000 0.000 0.235 95 R C 1.981 178.312 176.300 0.051 0.000 1.127 95 R CA 1.346 57.485 56.100 0.065 0.000 0.968 95 R CB -0.445 29.889 30.300 0.057 0.000 0.861 95 R HN 0.374 nan 8.270 nan 0.000 0.440 96 V N 0.338 120.276 119.914 0.041 0.000 2.283 96 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 96 V C 1.870 178.010 176.094 0.078 0.000 1.039 96 V CA 1.396 63.724 62.300 0.048 0.000 1.016 96 V CB -0.311 31.535 31.823 0.039 0.000 0.650 96 V HN 0.187 nan 8.190 nan 0.000 0.449 97 L N 1.063 122.346 121.223 0.099 0.000 2.265 97 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 97 L C 2.350 179.335 176.870 0.191 0.000 1.117 97 L CA 2.023 56.971 54.840 0.181 0.000 0.782 97 L CB -1.333 40.801 42.059 0.126 0.000 0.914 97 L HN 0.372 nan 8.230 nan 0.000 0.441 98 G N -1.747 107.121 108.800 0.113 0.000 2.598 98 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 98 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 98 G C 1.839 176.782 174.900 0.072 0.000 1.131 98 G CA 0.072 45.228 45.100 0.094 0.000 0.785 98 G HN 0.296 nan 8.290 nan 0.000 0.539 99 R N -0.914 119.623 120.500 0.062 0.000 2.173 99 R HA 0.286 4.626 4.340 -0.000 0.000 0.208 99 R C 2.310 178.605 176.300 -0.008 0.000 1.035 99 R CA 0.552 56.668 56.100 0.026 0.000 1.004 99 R CB -0.041 30.273 30.300 0.023 0.000 0.917 99 R HN 0.352 nan 8.270 nan 0.000 0.462 100 M N -1.350 118.240 119.600 -0.017 0.000 2.552 100 M HA 0.101 4.581 4.480 -0.000 0.000 0.264 100 M C 0.004 176.070 176.300 -0.390 0.000 1.159 100 M CA 0.760 55.943 55.300 -0.196 0.000 1.176 100 M CB 0.311 32.773 32.600 -0.230 0.000 1.327 100 M HN -0.073 nan 8.290 nan 0.000 0.481 101 Y N 0.052 120.368 120.300 0.027 0.000 2.418 101 Y HA 0.084 4.634 4.550 -0.000 0.000 0.327 101 Y C 0.690 176.612 175.900 0.038 0.000 1.309 101 Y CA -0.172 57.950 58.100 0.036 0.000 1.423 101 Y CB 0.504 38.986 38.460 0.037 0.000 1.423 101 Y HN -0.014 nan 8.280 nan 0.000 0.532 102 D N -0.477 120.055 120.400 0.221 0.000 2.423 102 D HA 0.425 5.064 4.640 -0.000 0.000 0.208 102 D C -0.529 175.858 176.300 0.145 0.000 1.068 102 D CA 0.392 54.480 54.000 0.147 0.000 0.860 102 D CB 0.707 41.592 40.800 0.141 0.000 0.992 102 D HN 0.512 nan 8.370 nan 0.000 0.504 103 A N 0.053 122.971 122.820 0.165 0.000 2.586 103 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 103 A C -1.873 175.740 177.584 0.048 0.000 1.086 103 A CA -0.601 51.475 52.037 0.066 0.000 0.665 103 A CB 0.969 20.120 19.000 0.252 0.000 1.279 103 A HN 0.031 nan 8.150 nan 0.000 0.423 104 I N 0.334 120.858 120.570 -0.076 0.000 2.619 104 I HA 0.575 4.744 4.170 -0.000 0.000 0.292 104 I C 0.442 176.564 176.117 0.009 0.000 1.100 104 I CA -0.614 60.667 61.300 -0.031 0.000 1.043 104 I CB 2.566 40.539 38.000 -0.045 0.000 1.239 104 I HN 0.859 nan 8.210 nan 0.000 0.420 105 G N 3.852 112.647 108.800 -0.008 0.000 2.371 105 G HA2 0.558 4.518 3.960 -0.000 0.000 0.326 105 G HA3 0.558 4.518 3.960 -0.000 0.000 0.326 105 G C -1.982 172.925 174.900 0.012 0.000 1.127 105 G CA -0.239 44.800 45.100 -0.103 0.000 0.885 105 G HN 0.455 nan 8.290 nan 0.000 0.477 106 Y N 1.569 121.806 120.300 -0.106 0.000 2.512 106 Y HA 0.744 5.294 4.550 -0.001 0.000 0.348 106 Y C -0.237 175.504 175.900 -0.265 0.000 0.990 106 Y CA -1.411 56.613 58.100 -0.126 0.000 1.033 106 Y CB 2.156 40.566 38.460 -0.084 0.000 1.259 106 Y HN 0.506 nan 8.280 nan 0.000 0.461 107 R N 3.915 123.568 120.500 -1.411 0.000 2.659 107 R HA 0.535 4.875 4.340 -0.000 0.000 0.290 107 R C -1.505 174.162 176.300 -1.057 0.000 1.253 107 R CA -0.134 55.281 56.100 -1.143 0.000 1.010 107 R CB 0.802 30.227 30.300 -1.458 0.000 1.236 107 R HN 0.998 nan 8.270 nan 0.000 0.413 108 G N 1.289 109.678 108.800 -0.685 0.000 2.921 108 G HA2 0.284 4.243 3.960 -0.000 0.000 0.291 108 G HA3 0.284 4.243 3.960 -0.000 0.000 0.291 108 G C -0.710 174.182 174.900 -0.014 0.000 1.370 108 G CA -0.485 44.476 45.100 -0.232 0.000 0.847 108 G HN 0.379 nan 8.290 nan 0.000 0.532 109 F N -0.048 119.905 119.950 0.005 0.000 2.188 109 F HA 0.424 4.951 4.527 -0.000 0.000 0.289 109 F C 1.495 177.319 175.800 0.040 0.000 1.082 109 F CA 0.852 58.858 58.000 0.012 0.000 1.282 109 F CB 0.248 39.258 39.000 0.016 0.000 1.060 109 F HN 0.182 nan 8.300 nan 0.000 0.493 110 K N 2.136 122.417 120.400 -0.198 0.000 2.155 110 K HA -0.024 4.296 4.320 -0.000 0.000 0.240 110 K C 1.064 177.557 176.600 -0.177 0.000 1.193 110 K CA -0.082 56.038 56.287 -0.279 0.000 1.104 110 K CB 0.420 32.975 32.500 0.092 0.000 1.558 110 K HN 0.305 nan 8.250 nan 0.000 0.313 111 Q N 1.520 121.177 119.800 -0.239 0.000 2.250 111 Q HA -0.316 4.024 4.340 -0.000 0.000 0.215 111 Q C 0.743 176.687 176.000 -0.093 0.000 1.002 111 Q CA 2.269 57.995 55.803 -0.128 0.000 0.910 111 Q CB 0.096 28.757 28.738 -0.128 0.000 0.939 111 Q HN 0.491 nan 8.270 nan 0.000 0.416 112 E N -0.256 119.892 120.200 -0.087 0.000 2.086 112 E HA -0.222 4.128 4.350 -0.000 0.000 0.205 112 E C 1.788 178.352 176.600 -0.061 0.000 1.027 112 E CA 1.734 58.102 56.400 -0.054 0.000 0.830 112 E CB -0.389 29.293 29.700 -0.030 0.000 0.751 112 E HN 0.400 nan 8.360 nan 0.000 0.456 113 I N 0.350 120.877 120.570 -0.072 0.000 2.208 113 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 113 I C 2.241 178.209 176.117 -0.247 0.000 1.097 113 I CA 1.002 62.225 61.300 -0.129 0.000 1.363 113 I CB -1.121 36.813 38.000 -0.109 0.000 1.051 113 I HN 0.022 nan 8.210 nan 0.000 0.413 114 V N 0.798 120.550 119.914 -0.270 0.000 2.324 114 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 114 V C 2.413 178.404 176.094 -0.172 0.000 1.060 114 V CA 1.865 63.986 62.300 -0.298 0.000 1.042 114 V CB -0.878 30.886 31.823 -0.098 0.000 0.650 114 V HN 0.446 nan 8.190 nan 0.000 0.450 115 E N -0.227 119.911 120.200 -0.102 0.000 2.110 115 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 115 E C 2.322 178.908 176.600 -0.023 0.000 0.988 115 E CA 1.361 57.727 56.400 -0.056 0.000 0.804 115 E CB -0.153 29.525 29.700 -0.037 0.000 0.745 115 E HN 0.697 nan 8.360 nan 0.000 0.458 116 E N 0.507 120.703 120.200 -0.006 0.000 2.077 116 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 116 E C 2.153 178.836 176.600 0.137 0.000 0.989 116 E CA 0.674 57.143 56.400 0.114 0.000 0.800 116 E CB -0.069 29.653 29.700 0.036 0.000 0.746 116 E HN 0.089 nan 8.360 nan 0.000 0.452 117 L N 1.038 122.236 121.223 -0.042 0.000 1.989 117 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 117 L C 2.235 179.086 176.870 -0.031 0.000 1.071 117 L CA 2.267 57.063 54.840 -0.073 0.000 0.749 117 L CB -0.715 41.200 42.059 -0.241 0.000 0.890 117 L HN 0.040 nan 8.230 nan 0.000 0.431 118 A N -0.927 121.855 122.820 -0.063 0.000 1.972 118 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 118 A C 2.467 180.010 177.584 -0.069 0.000 1.169 118 A CA 1.976 53.974 52.037 -0.066 0.000 0.635 118 A CB -0.607 18.354 19.000 -0.064 0.000 0.810 118 A HN 0.533 nan 8.150 nan 0.000 0.446 119 K N -1.612 118.749 120.400 -0.065 0.000 2.031 119 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 119 K C 1.345 177.718 176.600 -0.378 0.000 1.049 119 K CA 1.487 57.639 56.287 -0.225 0.000 0.939 119 K CB -0.190 32.147 32.500 -0.272 0.000 0.717 119 K HN 0.437 nan 8.250 nan 0.000 0.438 120 F N 0.198 120.119 119.950 -0.048 0.000 2.619 120 F HA 0.229 4.755 4.527 -0.001 0.000 0.293 120 F C 2.150 177.929 175.800 -0.034 0.000 1.119 120 F CA 0.349 58.327 58.000 -0.037 0.000 1.445 120 F CB -0.130 38.849 39.000 -0.036 0.000 1.119 120 F HN 0.057 nan 8.300 nan 0.000 0.573 121 A N 0.366 123.249 122.820 0.105 0.000 1.917 121 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 121 A C 2.291 179.896 177.584 0.036 0.000 1.182 121 A CA 1.904 53.976 52.037 0.058 0.000 0.633 121 A CB -1.346 17.660 19.000 0.010 0.000 0.819 121 A HN 0.696 nan 8.150 nan 0.000 0.448 122 G N -3.071 105.730 108.800 0.002 0.000 2.175 122 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.244 122 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.244 122 G C 0.168 175.064 174.900 -0.007 0.000 0.982 122 G CA 0.431 45.529 45.100 -0.004 0.000 0.641 122 G HN 1.564 nan 8.290 nan 0.000 0.527 123 V N 0.153 120.056 119.914 -0.019 0.000 3.012 123 V HA 0.700 4.819 4.120 -0.000 0.000 0.307 123 V C -2.249 173.792 176.094 -0.089 0.000 1.166 123 V CA -1.820 60.467 62.300 -0.023 0.000 0.974 123 V CB 2.285 34.116 31.823 0.014 0.000 1.040 123 V HN 0.031 nan 8.190 nan 0.000 0.428 124 P HA -0.042 nan 4.420 nan 0.000 0.257 124 P C -1.104 175.847 177.300 -0.581 0.000 1.144 124 P CA 0.715 63.616 63.100 -0.332 0.000 0.761 124 P CB 0.100 31.619 31.700 -0.301 0.000 0.734 125 V N 6.031 125.660 119.914 -0.475 0.000 2.417 125 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 125 V C -0.183 175.690 176.094 -0.368 0.000 1.024 125 V CA -0.297 61.769 62.300 -0.390 0.000 0.861 125 V CB 0.819 32.543 31.823 -0.165 0.000 0.985 125 V HN 0.266 nan 8.190 nan 0.000 0.436 126 F N 2.798 122.826 119.950 0.129 0.000 2.402 126 F HA 0.392 4.919 4.527 -0.001 0.000 0.355 126 F C 0.471 176.383 175.800 0.186 0.000 1.123 126 F CA -1.230 56.882 58.000 0.186 0.000 1.021 126 F CB 0.983 40.168 39.000 0.309 0.000 1.160 126 F HN 0.530 nan 8.300 nan 0.000 0.451 127 N N 1.934 120.818 118.700 0.305 0.000 2.400 127 N HA 0.195 4.935 4.740 -0.000 0.000 0.267 127 N C 1.329 177.006 175.510 0.278 0.000 1.208 127 N CA 0.249 53.437 53.050 0.230 0.000 0.951 127 N CB 0.951 39.524 38.487 0.143 0.000 1.227 127 N HN 0.763 nan 8.380 nan 0.000 0.488 128 G N 3.816 112.779 108.800 0.271 0.000 2.446 128 G HA2 0.027 3.987 3.960 -0.000 0.000 0.217 128 G HA3 0.027 3.987 3.960 -0.000 0.000 0.217 128 G C 0.289 175.247 174.900 0.096 0.000 1.168 128 G CA 1.494 46.816 45.100 0.370 0.000 0.771 128 G HN 0.690 nan 8.290 nan 0.000 0.551 129 L N -3.520 117.609 121.223 -0.156 0.000 3.167 129 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 129 L C -0.759 175.947 176.870 -0.273 0.000 0.969 129 L CA -0.053 54.579 54.840 -0.347 0.000 1.033 129 L CB 0.646 42.145 42.059 -0.935 0.000 1.544 129 L HN 0.460 nan 8.230 nan 0.000 0.393 130 T N -3.609 110.797 114.554 -0.246 0.000 2.645 130 T HA 0.414 4.764 4.350 -0.000 0.000 0.300 130 T C 0.475 175.096 174.700 -0.132 0.000 1.210 130 T CA 0.257 62.249 62.100 -0.179 0.000 1.034 130 T CB 1.420 70.194 68.868 -0.158 0.000 1.537 130 T HN 0.911 nan 8.240 nan 0.000 0.492 131 D N 0.145 120.423 120.400 -0.204 0.000 2.117 131 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 131 D C 1.510 177.812 176.300 0.003 0.000 0.987 131 D CA 1.378 55.339 54.000 -0.065 0.000 0.829 131 D CB -0.521 40.152 40.800 -0.211 0.000 0.961 131 D HN 0.582 nan 8.370 nan 0.000 0.460 132 E N -0.092 120.058 120.200 -0.083 0.000 2.171 132 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 132 E C -0.244 176.412 176.600 0.094 0.000 0.997 132 E CA 0.424 56.805 56.400 -0.032 0.000 0.810 132 E CB -0.363 29.291 29.700 -0.077 0.000 0.738 132 E HN 0.432 nan 8.360 nan 0.000 0.467 133 Y N -0.545 119.687 120.300 -0.114 0.000 2.504 133 Y HA -0.295 4.255 4.550 0.000 0.000 0.025 133 Y C -0.280 175.615 175.900 -0.009 0.000 1.700 133 Y CA 0.684 58.725 58.100 -0.098 0.000 1.420 133 Y CB -0.947 37.480 38.460 -0.054 0.000 2.066 133 Y HN 0.266 nan 8.280 nan 0.000 0.254 134 H N 4.771 123.712 119.070 -0.216 0.000 3.343 134 H HA -0.085 4.471 4.556 -0.000 0.000 0.207 134 H C -1.272 174.056 175.328 0.000 0.000 0.784 134 H CA -0.024 55.890 56.048 -0.223 0.000 1.351 134 H CB 0.315 29.712 29.762 -0.608 0.000 1.527 134 H HN 0.304 nan 8.280 nan 0.000 0.512 135 P HA -0.251 nan 4.420 nan 0.000 0.216 135 P C 1.459 178.763 177.300 0.006 0.000 1.154 135 P CA 2.074 65.235 63.100 0.101 0.000 0.865 135 P CB 0.216 31.991 31.700 0.125 0.000 0.789 136 T N -4.038 110.454 114.554 -0.103 0.000 3.035 136 T HA -0.013 4.337 4.350 -0.000 0.000 0.259 136 T C 2.074 176.564 174.700 -0.349 0.000 1.078 136 T CA 0.538 62.498 62.100 -0.233 0.000 1.132 136 T CB -0.585 68.126 68.868 -0.262 0.000 0.900 136 T HN -0.029 nan 8.240 nan 0.000 0.480 137 Q N 0.241 119.690 119.800 -0.586 0.000 2.230 137 Q HA 0.165 4.504 4.340 -0.000 0.000 0.202 137 Q C 2.029 177.951 176.000 -0.130 0.000 0.963 137 Q CA 0.912 56.511 55.803 -0.340 0.000 0.866 137 Q CB -0.577 28.011 28.738 -0.251 0.000 0.931 137 Q HN 0.316 nan 8.270 nan 0.000 0.452 138 M N -0.422 119.142 119.600 -0.060 0.000 2.073 138 M HA -0.137 4.343 4.480 -0.000 0.000 0.258 138 M C 1.734 177.997 176.300 -0.062 0.000 1.070 138 M CA 1.573 56.862 55.300 -0.019 0.000 1.103 138 M CB -0.794 31.825 32.600 0.032 0.000 1.321 138 M HN 0.264 nan 8.290 nan 0.000 0.405 139 L N -1.509 119.668 121.223 -0.077 0.000 2.313 139 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 139 L C 2.400 179.205 176.870 -0.109 0.000 1.119 139 L CA 0.528 55.316 54.840 -0.087 0.000 0.809 139 L CB -0.885 41.126 42.059 -0.081 0.000 0.933 139 L HN 0.249 nan 8.230 nan 0.000 0.449 140 A N 0.564 123.309 122.820 -0.124 0.000 1.845 140 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 140 A C 1.934 179.443 177.584 -0.126 0.000 1.195 140 A CA 1.923 53.889 52.037 -0.118 0.000 0.616 140 A CB -0.534 18.389 19.000 -0.129 0.000 0.832 140 A HN 0.334 nan 8.150 nan 0.000 0.443 141 D N -0.366 119.954 120.400 -0.133 0.000 2.116 141 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 141 D C 1.986 178.144 176.300 -0.238 0.000 0.998 141 D CA 1.733 55.629 54.000 -0.173 0.000 0.836 141 D CB -0.880 39.849 40.800 -0.118 0.000 0.951 141 D HN 0.303 nan 8.370 nan 0.000 0.449 142 V N 0.992 120.786 119.914 -0.200 0.000 2.667 142 V HA -0.114 4.005 4.120 -0.000 0.000 0.252 142 V C 2.169 178.156 176.094 -0.179 0.000 1.065 142 V CA 0.904 63.075 62.300 -0.216 0.000 1.083 142 V CB -0.319 31.414 31.823 -0.150 0.000 0.692 142 V HN 0.108 nan 8.190 nan 0.000 0.468 143 L N 1.105 122.244 121.223 -0.140 0.000 2.079 143 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 143 L C 2.369 179.167 176.870 -0.121 0.000 1.081 143 L CA 3.045 57.819 54.840 -0.110 0.000 0.752 143 L CB -1.373 40.635 42.059 -0.085 0.000 0.896 143 L HN 0.430 nan 8.230 nan 0.000 0.433 144 T N -0.433 114.021 114.554 -0.166 0.000 2.857 144 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 144 T C 1.888 176.401 174.700 -0.312 0.000 1.048 144 T CA 1.859 63.851 62.100 -0.181 0.000 1.139 144 T CB -0.243 68.497 68.868 -0.214 0.000 0.874 144 T HN 0.343 nan 8.240 nan 0.000 0.455 145 M N 0.509 119.783 119.600 -0.543 0.000 2.175 145 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 145 M C 2.565 178.737 176.300 -0.214 0.000 1.063 145 M CA 1.273 56.043 55.300 -0.884 0.000 1.119 145 M CB -0.306 31.787 32.600 -0.847 0.000 1.377 145 M HN 0.063 nan 8.290 nan 0.000 0.415 146 R N 1.080 121.500 120.500 -0.133 0.000 2.090 146 R HA -0.142 4.198 4.340 -0.000 0.000 0.228 146 R C 1.936 178.246 176.300 0.018 0.000 1.110 146 R CA 1.635 57.717 56.100 -0.031 0.000 0.973 146 R CB 0.023 30.288 30.300 -0.057 0.000 0.869 146 R HN 0.558 nan 8.270 nan 0.000 0.440 147 E N -2.198 118.011 120.200 0.015 0.000 2.371 147 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 147 E C 1.419 178.058 176.600 0.065 0.000 1.012 147 E CA 0.904 57.320 56.400 0.027 0.000 0.860 147 E CB -0.139 29.562 29.700 0.001 0.000 0.811 147 E HN 0.504 nan 8.360 nan 0.000 0.502 148 H N 1.275 120.398 119.070 0.089 0.000 2.399 148 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 148 H C 2.178 177.612 175.328 0.175 0.000 1.048 148 H CA 1.777 57.920 56.048 0.158 0.000 1.370 148 H CB 0.390 30.328 29.762 0.292 0.000 1.428 148 H HN 0.244 nan 8.280 nan 0.000 0.534 149 S N -0.746 115.205 115.700 0.418 0.000 2.461 149 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 149 S C 0.978 175.649 174.600 0.118 0.000 1.005 149 S CA 0.943 59.305 58.200 0.270 0.000 0.942 149 S CB 0.237 63.639 63.200 0.336 0.000 0.776 149 S HN 0.567 nan 8.310 nan 0.000 0.514 150 D N 0.579 121.027 120.400 0.081 0.000 3.076 150 D HA -0.130 4.509 4.640 -0.000 0.000 0.218 150 D C -0.453 175.854 176.300 0.012 0.000 1.156 150 D CA 0.991 55.005 54.000 0.023 0.000 0.921 150 D CB -1.288 39.512 40.800 -0.001 0.000 1.113 150 D HN 0.627 nan 8.370 nan 0.000 0.418 151 K N 0.003 120.415 120.400 0.021 0.000 2.123 151 K HA 0.588 4.908 4.320 -0.000 0.000 0.248 151 K C -2.383 174.179 176.600 -0.064 0.000 0.969 151 K CA -1.724 54.554 56.287 -0.015 0.000 0.882 151 K CB 1.019 33.522 32.500 0.005 0.000 1.080 151 K HN -0.072 nan 8.250 nan 0.000 0.441 152 P HA 0.016 nan 4.420 nan 0.000 0.270 152 P C 0.892 178.047 177.300 -0.242 0.000 1.223 152 P CA -0.127 62.839 63.100 -0.223 0.000 0.785 152 P CB 0.510 31.972 31.700 -0.397 0.000 0.923 153 L N 1.548 122.687 121.223 -0.139 0.000 1.991 153 L HA -0.267 4.073 4.340 -0.000 0.000 0.221 153 L C 2.280 179.114 176.870 -0.060 0.000 1.079 153 L CA 1.933 56.736 54.840 -0.062 0.000 0.778 153 L CB -1.197 40.861 42.059 -0.000 0.000 0.893 153 L HN 0.686 nan 8.230 nan 0.000 0.437 154 H N -1.279 117.814 119.070 0.039 0.000 2.565 154 H HA -0.088 4.468 4.556 -0.000 0.000 0.285 154 H C -0.144 175.213 175.328 0.049 0.000 1.064 154 H CA 0.724 56.796 56.048 0.040 0.000 1.196 154 H CB -0.537 29.240 29.762 0.024 0.000 1.332 154 H HN 0.401 nan 8.280 nan 0.000 0.621 155 D N 1.042 121.350 120.400 -0.153 0.000 2.696 155 D HA 0.328 4.967 4.640 -0.000 0.000 0.269 155 D C -0.155 176.172 176.300 0.045 0.000 1.319 155 D CA -0.177 53.815 54.000 -0.014 0.000 0.826 155 D CB 0.312 41.084 40.800 -0.047 0.000 1.086 155 D HN 0.386 nan 8.370 nan 0.000 0.481 156 I N 0.963 121.587 120.570 0.091 0.000 2.433 156 I HA 0.264 4.433 4.170 -0.000 0.000 0.292 156 I C 0.034 176.290 176.117 0.231 0.000 1.001 156 I CA -0.548 60.864 61.300 0.188 0.000 1.119 156 I CB 1.823 39.943 38.000 0.199 0.000 1.289 156 I HN -0.170 nan 8.210 nan 0.000 0.438 157 S N 5.447 121.297 115.700 0.249 0.000 2.566 157 S HA 0.850 5.320 4.470 -0.000 0.000 0.298 157 S C -0.977 173.832 174.600 0.348 0.000 1.083 157 S CA -0.691 57.624 58.200 0.191 0.000 0.978 157 S CB 1.885 65.133 63.200 0.081 0.000 1.073 157 S HN 0.607 nan 8.310 nan 0.000 0.491 158 Y N -1.533 118.845 120.300 0.130 0.000 2.638 158 Y HA 0.900 5.450 4.550 0.000 0.000 0.335 158 Y C -0.918 175.053 175.900 0.118 0.000 1.155 158 Y CA -1.486 56.722 58.100 0.181 0.000 1.046 158 Y CB 0.776 39.380 38.460 0.240 0.000 1.303 158 Y HN 0.989 nan 8.280 nan 0.000 0.460 159 A N 1.199 124.212 122.820 0.322 0.000 2.454 159 A HA 0.716 5.035 4.320 -0.000 0.000 0.302 159 A C -2.504 175.260 177.584 0.299 0.000 1.079 159 A CA -0.848 51.303 52.037 0.190 0.000 0.731 159 A CB 1.482 20.569 19.000 0.144 0.000 1.299 159 A HN 0.924 nan 8.150 nan 0.000 0.413 160 Y N 1.261 121.614 120.300 0.088 0.000 2.341 160 Y HA 0.649 5.198 4.550 -0.000 0.000 0.338 160 Y C -1.572 174.391 175.900 0.105 0.000 0.965 160 Y CA -1.032 57.130 58.100 0.103 0.000 1.108 160 Y CB 1.482 39.955 38.460 0.021 0.000 1.180 160 Y HN 0.472 nan 8.280 nan 0.000 0.458 161 L N 6.141 127.148 121.223 -0.361 0.000 2.295 161 L HA 0.663 5.002 4.340 -0.000 0.000 0.281 161 L C 0.073 176.764 176.870 -0.299 0.000 1.018 161 L CA -0.281 54.467 54.840 -0.153 0.000 0.841 161 L CB 1.178 43.316 42.059 0.132 0.000 1.218 161 L HN 0.876 nan 8.230 nan 0.000 0.424 162 G N 2.683 111.220 108.800 -0.438 0.000 3.379 162 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.653 162 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.653 162 G C -0.179 174.500 174.900 -0.369 0.000 0.872 162 G CA -0.018 44.688 45.100 -0.658 0.000 0.754 162 G HN 1.004 nan 8.290 nan 0.000 0.467 163 D N -0.045 120.229 120.400 -0.210 0.000 3.579 163 D HA 0.071 4.711 4.640 -0.000 0.000 0.236 163 D C 0.601 177.014 176.300 0.188 0.000 1.020 163 D CA 1.070 55.052 54.000 -0.030 0.000 1.030 163 D CB -1.276 39.543 40.800 0.031 0.000 0.902 163 D HN 1.916 nan 8.370 nan 0.000 0.409 164 A N 2.805 125.720 122.820 0.158 0.000 3.117 164 A HA 0.399 4.719 4.320 -0.000 0.000 0.255 164 A C 1.434 179.020 177.584 0.004 0.000 1.583 164 A CA 0.332 52.452 52.037 0.138 0.000 1.234 164 A CB 0.124 19.178 19.000 0.090 0.000 1.076 164 A HN 0.401 nan 8.150 nan 0.000 0.653 165 R N -0.236 120.258 120.500 -0.009 0.000 3.059 165 R HA 0.131 4.471 4.340 -0.000 0.000 0.161 165 R C -0.215 176.026 176.300 -0.099 0.000 0.758 165 R CA 0.160 56.222 56.100 -0.063 0.000 1.064 165 R CB 0.014 30.294 30.300 -0.034 0.000 1.538 165 R HN 0.513 nan 8.270 nan 0.000 0.574 166 N N 2.083 120.753 118.700 -0.050 0.000 2.394 166 N HA -0.066 4.674 4.740 -0.000 0.000 0.277 166 N C -0.462 174.960 175.510 -0.148 0.000 1.346 166 N CA 0.168 53.179 53.050 -0.065 0.000 0.910 166 N CB 0.303 38.802 38.487 0.019 0.000 1.201 166 N HN 0.253 nan 8.380 nan 0.000 0.488 167 N N 2.040 120.583 118.700 -0.261 0.000 2.666 167 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 167 N C 0.973 176.222 175.510 -0.435 0.000 1.220 167 N CA 0.263 53.103 53.050 -0.351 0.000 0.928 167 N CB 0.036 38.322 38.487 -0.334 0.000 0.997 167 N HN 0.549 nan 8.380 nan 0.000 0.447 168 M N 0.233 119.568 119.600 -0.441 0.000 2.279 168 M HA 0.039 4.519 4.480 -0.000 0.000 0.264 168 M C 1.966 177.890 176.300 -0.627 0.000 1.062 168 M CA 0.900 55.973 55.300 -0.379 0.000 1.099 168 M CB -0.634 31.884 32.600 -0.136 0.000 1.394 168 M HN 0.272 nan 8.290 nan 0.000 0.426 169 G N -0.631 107.660 108.800 -0.848 0.000 2.418 169 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 169 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 169 G C 1.318 175.964 174.900 -0.424 0.000 1.158 169 G CA 1.182 45.692 45.100 -0.982 0.000 0.771 169 G HN 0.525 nan 8.290 nan 0.000 0.545 170 N N 0.446 118.963 118.700 -0.306 0.000 2.270 170 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 170 N C 2.354 177.901 175.510 0.061 0.000 1.016 170 N CA 1.237 54.191 53.050 -0.160 0.000 0.870 170 N CB 0.036 38.196 38.487 -0.545 0.000 0.979 170 N HN 0.227 nan 8.380 nan 0.000 0.431 171 S N 0.186 115.856 115.700 -0.050 0.000 2.406 171 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 171 S C 1.826 176.442 174.600 0.026 0.000 1.030 171 S CA 0.366 58.598 58.200 0.054 0.000 0.958 171 S CB -0.069 63.173 63.200 0.072 0.000 0.811 171 S HN 0.191 nan 8.310 nan 0.000 0.489 172 L N 0.922 122.101 121.223 -0.073 0.000 2.027 172 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 172 L C 2.363 179.272 176.870 0.064 0.000 1.074 172 L CA 0.837 55.662 54.840 -0.026 0.000 0.745 172 L CB -0.474 41.511 42.059 -0.123 0.000 0.898 172 L HN 0.281 nan 8.230 nan 0.000 0.433 173 L N -0.520 120.719 121.223 0.025 0.000 2.042 173 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 173 L C 2.284 179.192 176.870 0.062 0.000 1.076 173 L CA 1.612 56.477 54.840 0.040 0.000 0.749 173 L CB -0.545 41.560 42.059 0.076 0.000 0.893 173 L HN 0.159 nan 8.230 nan 0.000 0.432 174 L N -0.647 120.651 121.223 0.125 0.000 2.017 174 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 174 L C 2.497 179.373 176.870 0.011 0.000 1.073 174 L CA 2.344 57.228 54.840 0.074 0.000 0.745 174 L CB -0.516 41.653 42.059 0.183 0.000 0.894 174 L HN 0.437 nan 8.230 nan 0.000 0.432 175 I N -0.546 120.046 120.570 0.036 0.000 2.406 175 I HA -0.112 4.058 4.170 -0.000 0.000 0.249 175 I C 2.414 178.556 176.117 0.042 0.000 1.122 175 I CA 0.989 62.295 61.300 0.010 0.000 1.431 175 I CB -0.229 37.779 38.000 0.013 0.000 1.087 175 I HN 0.288 nan 8.210 nan 0.000 0.424 176 G N 0.442 109.314 108.800 0.120 0.000 2.469 176 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 176 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 176 G C 1.694 176.617 174.900 0.038 0.000 1.136 176 G CA 0.881 46.061 45.100 0.133 0.000 0.759 176 G HN 0.542 nan 8.290 nan 0.000 0.562 177 A N 0.693 123.521 122.820 0.013 0.000 1.872 177 A HA 0.072 4.391 4.320 -0.000 0.000 0.214 177 A C 2.295 179.874 177.584 -0.008 0.000 1.187 177 A CA 1.794 53.843 52.037 0.020 0.000 0.614 177 A CB -0.299 18.743 19.000 0.070 0.000 0.826 177 A HN 0.356 nan 8.150 nan 0.000 0.442 178 K N -0.516 119.815 120.400 -0.115 0.000 2.283 178 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 178 K C 1.146 177.706 176.600 -0.068 0.000 1.048 178 K CA 0.901 57.078 56.287 -0.182 0.000 0.948 178 K CB -0.185 32.124 32.500 -0.318 0.000 0.742 178 K HN 0.454 nan 8.250 nan 0.000 0.458 179 L N -0.543 120.667 121.223 -0.021 0.000 2.640 179 L HA 0.208 4.548 4.340 -0.000 0.000 0.230 179 L C 0.774 177.672 176.870 0.047 0.000 1.123 179 L CA -0.029 54.818 54.840 0.011 0.000 0.900 179 L CB 0.420 42.488 42.059 0.015 0.000 1.146 179 L HN 0.283 nan 8.230 nan 0.000 0.484 180 G N 0.828 109.655 108.800 0.044 0.000 2.198 180 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 180 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 180 G C 0.118 175.073 174.900 0.091 0.000 1.042 180 G CA 0.204 45.340 45.100 0.061 0.000 0.791 180 G HN 0.237 nan 8.290 nan 0.000 0.502 181 M N -0.540 119.111 119.600 0.085 0.000 2.336 181 M HA 0.471 4.951 4.480 -0.000 0.000 0.256 181 M C 0.328 176.646 176.300 0.030 0.000 1.176 181 M CA -0.576 54.786 55.300 0.104 0.000 0.948 181 M CB 0.493 33.210 32.600 0.195 0.000 1.393 181 M HN 0.085 nan 8.290 nan 0.000 0.528 182 D N 1.242 121.641 120.400 -0.001 0.000 2.485 182 D HA 0.317 4.957 4.640 -0.000 0.000 0.229 182 D C -1.681 174.458 176.300 -0.269 0.000 1.101 182 D CA -0.248 53.705 54.000 -0.079 0.000 0.906 182 D CB 0.745 41.533 40.800 -0.020 0.000 1.019 182 D HN 0.287 nan 8.370 nan 0.000 0.516 183 V N 5.012 124.707 119.914 -0.364 0.000 2.370 183 V HA 0.558 4.678 4.120 -0.000 0.000 0.279 183 V C -0.666 175.209 176.094 -0.364 0.000 1.029 183 V CA -0.506 61.409 62.300 -0.642 0.000 0.870 183 V CB 0.723 32.188 31.823 -0.596 0.000 0.984 183 V HN 0.390 nan 8.190 nan 0.000 0.451 184 R N 6.802 127.117 120.500 -0.309 0.000 2.387 184 R HA 0.629 4.968 4.340 -0.000 0.000 0.314 184 R C -0.669 175.566 176.300 -0.109 0.000 0.958 184 R CA -0.381 55.621 56.100 -0.163 0.000 0.846 184 R CB 1.723 31.971 30.300 -0.088 0.000 1.147 184 R HN 0.655 nan 8.270 nan 0.000 0.447 185 I N 1.843 122.335 120.570 -0.130 0.000 2.392 185 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 185 I C -0.044 176.031 176.117 -0.071 0.000 0.985 185 I CA -0.855 60.405 61.300 -0.067 0.000 1.221 185 I CB 1.953 39.867 38.000 -0.144 0.000 1.366 185 I HN 0.658 nan 8.210 nan 0.000 0.467 186 A N 5.746 128.580 122.820 0.023 0.000 2.536 186 A HA 0.812 5.132 4.320 -0.000 0.000 0.329 186 A C -0.375 177.185 177.584 -0.039 0.000 1.321 186 A CA -0.333 51.755 52.037 0.086 0.000 0.804 186 A CB 0.596 19.704 19.000 0.181 0.000 1.126 186 A HN 0.819 nan 8.150 nan 0.000 0.480 187 A N 3.166 125.974 122.820 -0.019 0.000 2.566 187 A HA 0.980 5.300 4.320 -0.000 0.000 0.292 187 A C -3.206 174.423 177.584 0.074 0.000 1.112 187 A CA -1.780 50.037 52.037 -0.367 0.000 0.707 187 A CB 1.443 20.366 19.000 -0.127 0.000 1.302 187 A HN 0.446 nan 8.150 nan 0.000 0.409 188 P HA 0.121 nan 4.420 nan 0.000 0.271 188 P C 0.050 177.214 177.300 -0.228 0.000 1.216 188 P CA -0.053 63.058 63.100 0.018 0.000 0.771 188 P CB 0.964 32.686 31.700 0.036 0.000 0.864 189 K N 2.895 122.922 120.400 -0.621 0.000 2.242 189 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 189 K C 1.708 177.973 176.600 -0.558 0.000 1.045 189 K CA 2.267 57.838 56.287 -1.193 0.000 0.930 189 K CB -1.500 30.419 32.500 -0.968 0.000 0.726 189 K HN 0.338 nan 8.250 nan 0.000 0.462 190 A N 0.080 122.731 122.820 -0.281 0.000 2.172 190 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 190 A C 1.246 178.787 177.584 -0.071 0.000 1.154 190 A CA 0.778 52.730 52.037 -0.142 0.000 0.701 190 A CB -0.037 18.901 19.000 -0.103 0.000 0.789 190 A HN 0.271 nan 8.150 nan 0.000 0.465 191 L N -1.394 119.805 121.223 -0.040 0.000 3.366 191 L HA 0.353 4.693 4.340 -0.000 0.000 0.304 191 L C -0.736 176.282 176.870 0.248 0.000 1.292 191 L CA -0.422 54.447 54.840 0.049 0.000 1.012 191 L CB 0.075 42.112 42.059 -0.037 0.000 1.414 191 L HN 0.369 nan 8.230 nan 0.000 0.603 192 W N 0.892 122.181 121.300 -0.018 0.000 2.183 192 W HA 0.424 5.084 4.660 -0.000 0.000 0.348 192 W C -1.823 174.712 176.519 0.027 0.000 1.257 192 W CA -2.757 54.593 57.345 0.007 0.000 1.324 192 W CB -0.448 29.026 29.460 0.024 0.000 1.144 192 W HN -0.089 nan 8.180 nan 0.000 0.622 193 P HA -0.069 nan 4.420 nan 0.000 0.269 193 P C -0.389 177.050 177.300 0.230 0.000 1.209 193 P CA 0.310 63.481 63.100 0.118 0.000 0.776 193 P CB 0.328 32.109 31.700 0.135 0.000 0.876 194 H N 1.980 121.093 119.070 0.071 0.000 2.764 194 H HA 0.003 4.559 4.556 -0.000 0.000 0.341 194 H C 0.839 176.259 175.328 0.153 0.000 1.072 194 H CA 0.150 56.260 56.048 0.103 0.000 1.444 194 H CB 0.229 30.029 29.762 0.063 0.000 1.458 194 H HN 0.433 nan 8.280 nan 0.000 0.572 195 D N 2.608 122.981 120.400 -0.046 0.000 2.254 195 D HA -0.238 4.402 4.640 -0.000 0.000 0.201 195 D C 1.480 177.764 176.300 -0.026 0.000 0.998 195 D CA 1.285 55.249 54.000 -0.060 0.000 0.885 195 D CB 0.076 40.778 40.800 -0.163 0.000 0.915 195 D HN 0.539 nan 8.370 nan 0.000 0.460 196 E N -0.864 119.333 120.200 -0.006 0.000 2.150 196 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 196 E C 1.502 178.152 176.600 0.083 0.000 0.985 196 E CA 0.295 56.714 56.400 0.031 0.000 0.814 196 E CB -0.402 29.329 29.700 0.052 0.000 0.752 196 E HN 0.421 nan 8.360 nan 0.000 0.466 197 F N -0.185 119.771 119.950 0.009 0.000 2.113 197 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 197 F C 1.953 177.750 175.800 -0.005 0.000 1.103 197 F CA 1.049 59.057 58.000 0.013 0.000 1.248 197 F CB -0.273 38.748 39.000 0.036 0.000 0.999 197 F HN -0.134 nan 8.300 nan 0.000 0.475 198 V N 0.680 120.679 119.914 0.142 0.000 2.469 198 V HA -0.333 3.786 4.120 -0.000 0.000 0.251 198 V C 2.686 178.726 176.094 -0.091 0.000 1.064 198 V CA 1.654 63.952 62.300 -0.004 0.000 1.066 198 V CB -1.651 30.186 31.823 0.023 0.000 0.667 198 V HN 0.502 nan 8.190 nan 0.000 0.461 199 A N -0.888 121.887 122.820 -0.075 0.000 1.933 199 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 199 A C 2.222 179.695 177.584 -0.184 0.000 1.175 199 A CA 1.626 53.600 52.037 -0.105 0.000 0.628 199 A CB -0.336 18.616 19.000 -0.079 0.000 0.814 199 A HN 0.610 nan 8.150 nan 0.000 0.444 200 Q N -0.800 118.851 119.800 -0.248 0.000 2.016 200 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 200 Q C 2.343 178.076 176.000 -0.446 0.000 0.978 200 Q CA 1.732 57.289 55.803 -0.410 0.000 0.833 200 Q CB -0.542 27.938 28.738 -0.429 0.000 0.895 200 Q HN 0.722 nan 8.270 nan 0.000 0.427 201 C N 1.171 120.255 119.300 -0.360 0.000 2.401 201 C HA -0.114 4.346 4.460 -0.000 0.000 0.286 201 C C 2.458 177.391 174.990 -0.094 0.000 1.332 201 C CA 0.623 59.543 59.018 -0.162 0.000 1.795 201 C CB -0.726 26.890 27.740 -0.206 0.000 1.922 201 C HN 0.393 nan 8.230 nan 0.000 0.520 202 K N 0.436 120.755 120.400 -0.136 0.000 2.186 202 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 202 K C 2.335 178.876 176.600 -0.099 0.000 1.052 202 K CA 0.399 56.631 56.287 -0.091 0.000 0.965 202 K CB -0.146 32.304 32.500 -0.083 0.000 0.746 202 K HN 0.298 nan 8.250 nan 0.000 0.457 203 K N 0.977 121.262 120.400 -0.192 0.000 2.001 203 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 203 K C 1.984 178.515 176.600 -0.115 0.000 1.050 203 K CA 1.651 57.808 56.287 -0.217 0.000 0.934 203 K CB -0.379 31.883 32.500 -0.396 0.000 0.718 203 K HN -0.035 nan 8.250 nan 0.000 0.443 204 F N 0.972 120.879 119.950 -0.071 0.000 2.065 204 F HA -0.175 4.352 4.527 0.000 0.000 0.298 204 F C 2.510 178.280 175.800 -0.049 0.000 1.112 204 F CA 1.280 59.245 58.000 -0.058 0.000 1.212 204 F CB -1.410 37.547 39.000 -0.072 0.000 0.975 204 F HN 0.151 nan 8.300 nan 0.000 0.476 205 A N -0.964 121.942 122.820 0.143 0.000 2.186 205 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 205 A C 2.151 179.755 177.584 0.033 0.000 1.159 205 A CA 1.844 53.917 52.037 0.060 0.000 0.680 205 A CB -0.848 18.160 19.000 0.013 0.000 0.787 205 A HN 0.535 nan 8.150 nan 0.000 0.467 206 E N -0.896 119.322 120.200 0.030 0.000 2.216 206 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 206 E C 1.919 178.530 176.600 0.018 0.000 0.973 206 E CA 0.516 56.922 56.400 0.011 0.000 0.851 206 E CB -0.053 29.643 29.700 -0.007 0.000 0.804 206 E HN 0.721 nan 8.360 nan 0.000 0.477 207 E N 0.633 120.858 120.200 0.041 0.000 2.047 207 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 207 E C 0.554 177.171 176.600 0.028 0.000 0.987 207 E CA 0.933 57.357 56.400 0.039 0.000 0.799 207 E CB 0.105 29.849 29.700 0.073 0.000 0.752 207 E HN 0.187 nan 8.360 nan 0.000 0.449 208 S N -1.215 114.507 115.700 0.036 0.000 2.655 208 S HA 0.326 4.796 4.470 -0.000 0.000 0.265 208 S C 0.797 175.403 174.600 0.010 0.000 1.240 208 S CA -0.410 57.802 58.200 0.019 0.000 0.986 208 S CB 1.524 64.740 63.200 0.026 0.000 0.985 208 S HN 0.187 nan 8.310 nan 0.000 0.562 209 G N -0.176 108.624 108.800 -0.000 0.000 3.574 209 G HA2 0.489 4.449 3.960 -0.000 0.000 0.262 209 G HA3 0.489 4.449 3.960 -0.000 0.000 0.262 209 G C 0.217 175.123 174.900 0.009 0.000 1.231 209 G CA -0.238 44.860 45.100 -0.004 0.000 1.608 209 G HN 1.046 nan 8.290 nan 0.000 0.628 210 A N 0.965 123.793 122.820 0.013 0.000 2.366 210 A HA 0.569 4.889 4.320 -0.000 0.000 0.272 210 A C 0.431 178.007 177.584 -0.013 0.000 1.135 210 A CA -0.320 51.721 52.037 0.008 0.000 0.804 210 A CB 0.666 19.673 19.000 0.012 0.000 1.064 210 A HN 0.399 nan 8.150 nan 0.000 0.499 211 K N 1.612 121.996 120.400 -0.028 0.000 2.183 211 K HA 0.492 4.811 4.320 -0.000 0.000 0.274 211 K C -1.510 175.044 176.600 -0.077 0.000 1.009 211 K CA -0.453 55.808 56.287 -0.043 0.000 0.888 211 K CB 1.236 33.714 32.500 -0.037 0.000 1.078 211 K HN 0.423 nan 8.250 nan 0.000 0.459 212 L N 3.222 124.396 121.223 -0.081 0.000 2.353 212 L HA 0.192 4.532 4.340 -0.000 0.000 0.270 212 L C 0.496 177.293 176.870 -0.121 0.000 1.003 212 L CA -0.367 54.405 54.840 -0.112 0.000 0.862 212 L CB 1.026 43.024 42.059 -0.102 0.000 1.221 212 L HN 0.709 nan 8.230 nan 0.000 0.430 213 T N 0.422 114.897 114.554 -0.131 0.000 2.824 213 T HA 0.815 5.165 4.350 -0.000 0.000 0.277 213 T C -0.269 174.292 174.700 -0.231 0.000 0.975 213 T CA -0.626 61.394 62.100 -0.133 0.000 0.966 213 T CB 1.171 69.986 68.868 -0.089 0.000 1.054 213 T HN 0.206 nan 8.240 nan 0.000 0.533 214 L N 0.943 121.974 121.223 -0.321 0.000 2.611 214 L HA 0.524 4.863 4.340 -0.000 0.000 0.263 214 L C 0.210 176.806 176.870 -0.456 0.000 0.969 214 L CA -0.343 54.101 54.840 -0.660 0.000 0.894 214 L CB 1.961 43.290 42.059 -1.217 0.000 1.229 214 L HN 1.127 nan 8.230 nan 0.000 0.416 215 T N -0.053 114.433 114.554 -0.115 0.000 2.768 215 T HA 0.577 4.927 4.350 -0.000 0.000 0.268 215 T C 0.284 175.259 174.700 0.458 0.000 0.969 215 T CA -0.142 62.087 62.100 0.215 0.000 1.008 215 T CB 1.397 70.335 68.868 0.117 0.000 1.371 215 T HN 0.665 nan 8.240 nan 0.000 0.587 216 E N -0.276 120.161 120.200 0.396 0.000 2.702 216 E HA 0.157 4.507 4.350 -0.000 0.000 0.225 216 E C -1.127 175.668 176.600 0.325 0.000 0.942 216 E CA -0.204 56.449 56.400 0.422 0.000 1.210 216 E CB 0.739 30.619 29.700 0.300 0.000 1.143 216 E HN 0.495 nan 8.360 nan 0.000 0.544 217 D N 1.947 122.476 120.400 0.215 0.000 2.467 217 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 217 D C -1.567 174.800 176.300 0.111 0.000 1.103 217 D CA -2.544 51.521 54.000 0.108 0.000 0.886 217 D CB 1.369 42.217 40.800 0.080 0.000 1.025 217 D HN -0.178 nan 8.370 nan 0.000 0.514 218 P HA -0.259 nan 4.420 nan 0.000 0.211 218 P C 1.378 178.713 177.300 0.058 0.000 1.181 218 P CA 1.141 64.296 63.100 0.092 0.000 0.929 218 P CB 0.181 31.901 31.700 0.034 0.000 0.789 219 K N 0.490 120.905 120.400 0.024 0.000 2.242 219 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 219 K C 2.063 178.680 176.600 0.029 0.000 1.045 219 K CA 1.807 58.106 56.287 0.021 0.000 0.930 219 K CB -0.287 32.218 32.500 0.008 0.000 0.726 219 K HN 0.222 nan 8.250 nan 0.000 0.462 220 E N -0.353 119.870 120.200 0.037 0.000 2.021 220 E HA -0.117 4.232 4.350 -0.000 0.000 0.189 220 E C 1.931 178.554 176.600 0.039 0.000 0.980 220 E CA 0.859 57.282 56.400 0.037 0.000 0.803 220 E CB -0.184 29.542 29.700 0.044 0.000 0.766 220 E HN 0.336 nan 8.360 nan 0.000 0.449 221 A N 1.053 123.905 122.820 0.053 0.000 1.903 221 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 221 A C 2.289 179.901 177.584 0.047 0.000 1.191 221 A CA 1.720 53.786 52.037 0.048 0.000 0.638 221 A CB -0.894 18.150 19.000 0.073 0.000 0.823 221 A HN 0.290 nan 8.150 nan 0.000 0.451 222 V N 0.297 120.247 119.914 0.059 0.000 3.636 222 V HA 0.024 4.144 4.120 -0.000 0.000 0.279 222 V C 0.862 176.980 176.094 0.040 0.000 1.263 222 V CA 0.404 62.740 62.300 0.059 0.000 1.182 222 V CB -0.928 30.933 31.823 0.063 0.000 0.955 222 V HN 0.398 nan 8.190 nan 0.000 0.443 223 K N 0.330 120.749 120.400 0.032 0.000 2.339 223 K HA 0.334 4.654 4.320 -0.000 0.000 0.286 223 K C 1.195 177.810 176.600 0.025 0.000 1.050 223 K CA 0.663 56.964 56.287 0.025 0.000 0.956 223 K CB 0.667 33.179 32.500 0.021 0.000 0.990 223 K HN 0.406 nan 8.250 nan 0.000 0.475 224 G N 2.156 110.970 108.800 0.023 0.000 2.233 224 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.270 224 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.270 224 G C 0.242 175.161 174.900 0.031 0.000 1.011 224 G CA 0.424 45.538 45.100 0.023 0.000 0.762 224 G HN 0.480 nan 8.290 nan 0.000 0.511 225 V N 0.385 120.323 119.914 0.040 0.000 3.264 225 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 225 V C 0.190 176.309 176.094 0.042 0.000 1.086 225 V CA -0.372 61.970 62.300 0.069 0.000 1.090 225 V CB 1.232 33.109 31.823 0.091 0.000 1.112 225 V HN 0.356 nan 8.190 nan 0.000 0.472 226 D N 3.679 124.119 120.400 0.066 0.000 2.308 226 D HA 0.470 5.110 4.640 -0.000 0.000 0.242 226 D C -1.024 175.207 176.300 -0.116 0.000 1.059 226 D CA 0.032 53.950 54.000 -0.137 0.000 0.830 226 D CB 1.381 42.111 40.800 -0.117 0.000 1.161 226 D HN 0.383 nan 8.370 nan 0.000 0.494 227 F N -0.723 119.269 119.950 0.071 0.000 2.134 227 F HA -0.226 4.301 4.527 -0.000 0.000 0.495 227 F C -0.727 175.174 175.800 0.168 0.000 1.259 227 F CA -0.417 57.615 58.000 0.054 0.000 1.591 227 F CB -1.088 37.942 39.000 0.050 0.000 2.539 227 F HN 0.088 nan 8.300 nan 0.000 0.726 228 V N 4.527 124.595 119.914 0.258 0.000 2.448 228 V HA 0.498 4.617 4.120 -0.000 0.000 0.295 228 V C 0.112 176.317 176.094 0.184 0.000 1.025 228 V CA -0.681 61.775 62.300 0.259 0.000 0.859 228 V CB 2.055 33.993 31.823 0.192 0.000 0.988 228 V HN 0.695 nan 8.190 nan 0.000 0.431 229 H N 2.034 121.160 119.070 0.093 0.000 2.569 229 H HA 0.685 5.241 4.556 -0.000 0.000 0.357 229 H C -0.294 175.005 175.328 -0.049 0.000 1.153 229 H CA -0.317 55.720 56.048 -0.019 0.000 1.193 229 H CB 2.702 32.553 29.762 0.150 0.000 1.602 229 H HN 0.660 nan 8.280 nan 0.000 0.523 230 T N 0.394 114.942 114.554 -0.010 0.000 2.654 230 T HA 0.293 4.643 4.350 -0.000 0.000 0.289 230 T C -1.693 172.872 174.700 -0.225 0.000 1.062 230 T CA -0.598 61.458 62.100 -0.073 0.000 1.041 230 T CB 2.257 71.231 68.868 0.177 0.000 1.417 230 T HN 0.697 nan 8.240 nan 0.000 0.510 231 D N -0.161 120.108 120.400 -0.219 0.000 2.685 231 D HA 0.284 4.924 4.640 -0.000 0.000 0.236 231 D C -0.980 175.231 176.300 -0.150 0.000 1.233 231 D CA -0.286 53.530 54.000 -0.306 0.000 0.760 231 D CB 1.839 42.633 40.800 -0.009 0.000 1.410 231 D HN 0.527 nan 8.370 nan 0.000 0.439 232 V N 3.321 123.229 119.914 -0.010 0.000 2.493 232 V HA 0.250 4.370 4.120 -0.000 0.000 0.292 232 V C 0.540 176.612 176.094 -0.036 0.000 1.016 232 V CA 0.463 62.735 62.300 -0.047 0.000 1.097 232 V CB 0.186 32.197 31.823 0.313 0.000 0.947 232 V HN 0.667 nan 8.190 nan 0.000 0.479 233 W N 5.083 126.366 121.300 -0.027 0.000 3.211 233 W HA 0.477 5.137 4.660 -0.000 0.000 0.292 233 W C 0.374 176.743 176.519 -0.250 0.000 1.268 233 W CA 0.005 57.286 57.345 -0.106 0.000 1.702 233 W CB -1.116 28.292 29.460 -0.087 0.000 1.092 233 W HN 0.550 nan 8.180 nan 0.000 0.643 234 V N 1.499 121.245 119.914 -0.281 0.000 2.498 234 V HA 0.534 4.654 4.120 -0.000 0.000 0.279 234 V C 0.488 176.214 176.094 -0.612 0.000 1.048 234 V CA -1.072 60.804 62.300 -0.707 0.000 0.967 234 V CB 0.815 31.803 31.823 -1.392 0.000 0.988 234 V HN 0.176 nan 8.190 nan 0.000 0.473 235 S N 4.810 120.189 115.700 -0.536 0.000 2.464 235 S HA 0.492 4.962 4.470 -0.000 0.000 0.313 235 S C -0.113 174.377 174.600 -0.182 0.000 1.078 235 S CA -0.666 57.378 58.200 -0.260 0.000 1.096 235 S CB 0.349 63.469 63.200 -0.133 0.000 1.032 235 S HN 0.775 nan 8.310 nan 0.000 0.498 236 M N 4.164 123.703 119.600 -0.102 0.000 2.394 236 M HA 0.243 4.723 4.480 -0.000 0.000 0.394 236 M C 1.361 177.728 176.300 0.113 0.000 1.611 236 M CA 1.843 57.202 55.300 0.098 0.000 0.941 236 M CB -1.051 31.622 32.600 0.123 0.000 2.094 236 M HN 1.139 nan 8.290 nan 0.000 0.485 237 G N 3.125 112.032 108.800 0.178 0.000 2.905 237 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.199 237 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.199 237 G C -0.200 174.779 174.900 0.132 0.000 1.370 237 G CA -0.302 44.871 45.100 0.122 0.000 0.966 237 G HN 0.600 nan 8.290 nan 0.000 0.522 238 E N 2.820 123.094 120.200 0.123 0.000 2.238 238 E HA 0.277 4.627 4.350 -0.000 0.000 0.264 238 E C -1.395 175.359 176.600 0.257 0.000 1.136 238 E CA -1.272 55.204 56.400 0.128 0.000 0.929 238 E CB 1.351 31.097 29.700 0.076 0.000 1.010 238 E HN 0.216 nan 8.360 nan 0.000 0.440 239 P HA -0.291 nan 4.420 nan 0.000 0.205 239 P C 0.978 178.415 177.300 0.228 0.000 1.046 239 P CA 1.373 64.569 63.100 0.161 0.000 0.968 239 P CB 0.282 32.033 31.700 0.085 0.000 0.753 240 V N -5.295 114.666 119.914 0.078 0.000 3.591 240 V HA -0.014 4.106 4.120 -0.000 0.000 0.226 240 V C -1.078 174.714 176.094 -0.503 0.000 1.689 240 V CA -0.026 61.987 62.300 -0.478 0.000 0.878 240 V CB -0.725 30.822 31.823 -0.461 0.000 0.930 240 V HN -0.089 nan 8.190 nan 0.000 0.463 241 E N 2.723 122.810 120.200 -0.190 0.000 2.614 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.245 241 E C 0.559 177.155 176.600 -0.006 0.000 1.039 241 E CA 1.063 57.403 56.400 -0.101 0.000 0.948 241 E CB -0.073 29.592 29.700 -0.058 0.000 0.937 241 E HN 1.525 nan 8.360 nan 0.000 0.498 242 A N 4.476 127.317 122.820 0.036 0.000 2.108 242 A HA -0.159 4.161 4.320 -0.000 0.000 0.270 242 A C 0.572 178.323 177.584 0.279 0.000 1.390 242 A CA 0.408 52.546 52.037 0.167 0.000 0.729 242 A CB -1.728 17.341 19.000 0.116 0.000 1.185 242 A HN 0.672 nan 8.150 nan 0.000 0.318 243 W N 0.819 122.220 121.300 0.168 0.000 2.576 243 W HA 0.193 4.852 4.660 -0.000 0.000 0.270 243 W C 2.036 178.577 176.519 0.037 0.000 1.255 243 W CA 0.646 58.011 57.345 0.033 0.000 1.314 243 W CB -1.372 28.033 29.460 -0.092 0.000 1.101 243 W HN 1.316 nan 8.180 nan 0.000 0.595 244 G N 1.428 110.428 108.800 0.334 0.000 3.206 244 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.339 244 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.339 244 G C 1.359 176.353 174.900 0.157 0.000 1.543 244 G CA 2.322 47.581 45.100 0.265 0.000 1.623 244 G HN 0.291 nan 8.290 nan 0.000 0.965 245 E N -0.484 119.791 120.200 0.125 0.000 2.051 245 E HA 0.010 4.359 4.350 -0.000 0.000 0.192 245 E C 2.517 179.150 176.600 0.055 0.000 0.991 245 E CA 1.350 57.796 56.400 0.076 0.000 0.799 245 E CB -0.241 29.493 29.700 0.056 0.000 0.748 245 E HN 0.448 nan 8.360 nan 0.000 0.449 246 R N 0.655 121.191 120.500 0.061 0.000 2.091 246 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 246 R C 1.988 178.304 176.300 0.027 0.000 1.136 246 R CA 1.422 57.532 56.100 0.016 0.000 0.959 246 R CB -0.466 29.835 30.300 0.002 0.000 0.856 246 R HN 0.226 nan 8.270 nan 0.000 0.437 247 I N 0.028 120.642 120.570 0.073 0.000 2.493 247 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 247 I C 2.293 178.449 176.117 0.065 0.000 1.160 247 I CA 1.158 62.501 61.300 0.071 0.000 1.445 247 I CB -0.327 37.659 38.000 -0.023 0.000 1.086 247 I HN 0.216 nan 8.210 nan 0.000 0.433 248 K N 0.983 121.417 120.400 0.058 0.000 2.228 248 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 248 K C 1.897 178.510 176.600 0.022 0.000 1.051 248 K CA 0.892 57.208 56.287 0.048 0.000 0.960 248 K CB 0.207 32.738 32.500 0.052 0.000 0.743 248 K HN 0.275 nan 8.250 nan 0.000 0.458 249 E N 0.325 120.526 120.200 0.001 0.000 2.016 249 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 249 E C 1.679 178.269 176.600 -0.017 0.000 0.985 249 E CA 1.087 57.478 56.400 -0.016 0.000 0.802 249 E CB 0.119 29.786 29.700 -0.054 0.000 0.762 249 E HN 0.180 nan 8.360 nan 0.000 0.448 250 L N 1.061 122.192 121.223 -0.153 0.000 2.492 250 L HA -0.010 4.330 4.340 -0.000 0.000 0.223 250 L C 2.079 178.910 176.870 -0.065 0.000 1.132 250 L CA -0.189 54.449 54.840 -0.337 0.000 0.850 250 L CB 0.030 41.330 42.059 -1.265 0.000 0.966 250 L HN 0.233 nan 8.230 nan 0.000 0.454 251 L N 1.545 122.806 121.223 0.064 0.000 2.191 251 L HA -0.084 4.255 4.340 -0.000 0.000 0.212 251 L C -0.057 176.847 176.870 0.058 0.000 1.103 251 L CA 1.791 56.720 54.840 0.148 0.000 0.769 251 L CB -1.563 40.565 42.059 0.115 0.000 0.908 251 L HN 0.230 nan 8.230 nan 0.000 0.438 252 P HA -0.209 nan 4.420 nan 0.000 0.218 252 P C 0.779 177.904 177.300 -0.291 0.000 1.149 252 P CA 1.376 64.335 63.100 -0.234 0.000 0.817 252 P CB -0.283 31.183 31.700 -0.390 0.000 0.785 253 Y N 0.003 120.287 120.300 -0.028 0.000 2.471 253 Y HA 0.138 4.688 4.550 -0.000 0.000 0.321 253 Y C 1.513 177.542 175.900 0.216 0.000 1.195 253 Y CA -0.143 57.955 58.100 -0.004 0.000 1.272 253 Y CB -0.951 37.382 38.460 -0.212 0.000 1.097 253 Y HN 0.072 nan 8.280 nan 0.000 0.507 254 Q N 1.391 121.394 119.800 0.339 0.000 2.262 254 Q HA 0.113 4.452 4.340 -0.000 0.000 0.272 254 Q C -0.400 175.748 176.000 0.248 0.000 1.076 254 Q CA -0.184 55.846 55.803 0.379 0.000 0.905 254 Q CB 0.705 29.584 28.738 0.236 0.000 1.182 254 Q HN 0.096 nan 8.270 nan 0.000 0.390 255 V N 5.908 125.968 119.914 0.243 0.000 2.485 255 V HA -0.010 4.110 4.120 -0.000 0.000 0.287 255 V C 0.170 176.282 176.094 0.029 0.000 1.022 255 V CA 0.224 62.610 62.300 0.143 0.000 1.067 255 V CB 0.120 32.067 31.823 0.207 0.000 0.967 255 V HN 0.875 nan 8.190 nan 0.000 0.479 256 N N 3.782 122.483 118.700 0.000 0.000 2.972 256 N HA 0.382 5.122 4.740 -0.000 0.000 0.262 256 N C 0.058 175.538 175.510 -0.051 0.000 1.478 256 N CA -1.065 51.968 53.050 -0.028 0.000 0.841 256 N CB 0.838 39.332 38.487 0.011 0.000 1.512 256 N HN 0.235 nan 8.380 nan 0.000 0.548 257 M N -0.009 119.572 119.600 -0.032 0.000 2.530 257 M HA -0.019 4.461 4.480 -0.000 0.000 0.261 257 M C 1.519 177.805 176.300 -0.023 0.000 1.067 257 M CA 1.288 56.573 55.300 -0.026 0.000 1.071 257 M CB -0.416 32.205 32.600 0.034 0.000 1.405 257 M HN 0.764 nan 8.290 nan 0.000 0.478 258 E N -0.082 120.109 120.200 -0.014 0.000 2.014 258 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 258 E C 1.814 178.399 176.600 -0.024 0.000 0.980 258 E CA 0.889 57.283 56.400 -0.009 0.000 0.807 258 E CB 0.021 29.720 29.700 -0.001 0.000 0.770 258 E HN 0.294 nan 8.360 nan 0.000 0.451 259 I N 1.431 121.988 120.570 -0.020 0.000 2.185 259 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 259 I C 2.441 178.522 176.117 -0.061 0.000 1.088 259 I CA 1.347 62.636 61.300 -0.017 0.000 1.347 259 I CB -0.822 37.190 38.000 0.020 0.000 1.041 259 I HN 0.360 nan 8.210 nan 0.000 0.415 260 M N 0.199 119.714 119.600 -0.142 0.000 2.099 260 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 260 M C 2.119 178.279 176.300 -0.232 0.000 1.067 260 M CA 1.591 56.703 55.300 -0.313 0.000 1.124 260 M CB -1.125 31.050 32.600 -0.709 0.000 1.353 260 M HN 0.177 nan 8.290 nan 0.000 0.410 261 K N -0.173 120.153 120.400 -0.123 0.000 2.283 261 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 261 K C 1.903 178.495 176.600 -0.013 0.000 1.048 261 K CA 1.043 57.318 56.287 -0.021 0.000 0.948 261 K CB -0.187 32.326 32.500 0.022 0.000 0.742 261 K HN 0.281 nan 8.250 nan 0.000 0.458 262 A N 1.748 124.554 122.820 -0.023 0.000 2.067 262 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 262 A C 1.430 179.012 177.584 -0.002 0.000 1.158 262 A CA 1.281 53.314 52.037 -0.007 0.000 0.661 262 A CB -0.820 18.178 19.000 -0.004 0.000 0.801 262 A HN 0.459 nan 8.150 nan 0.000 0.452 263 T N -3.774 110.772 114.554 -0.014 0.000 2.802 263 T HA 0.393 4.742 4.350 -0.000 0.000 0.305 263 T C 1.325 176.030 174.700 0.007 0.000 1.053 263 T CA 0.039 62.138 62.100 -0.002 0.000 1.058 263 T CB 1.265 70.124 68.868 -0.015 0.000 0.988 263 T HN 0.312 nan 8.240 nan 0.000 0.539 264 G N 0.869 109.677 108.800 0.013 0.000 2.448 264 G HA2 0.021 3.981 3.960 -0.000 0.000 0.218 264 G HA3 0.021 3.981 3.960 -0.000 0.000 0.218 264 G C 0.582 175.496 174.900 0.022 0.000 1.135 264 G CA 0.373 45.483 45.100 0.017 0.000 0.784 264 G HN 1.077 nan 8.290 nan 0.000 0.543 265 N N -0.371 118.343 118.700 0.023 0.000 2.284 265 N HA 0.406 5.146 4.740 -0.000 0.000 0.300 265 N C -1.787 173.755 175.510 0.052 0.000 1.047 265 N CA -2.136 50.930 53.050 0.027 0.000 0.821 265 N CB 2.682 41.176 38.487 0.011 0.000 1.337 265 N HN -0.201 nan 8.380 nan 0.000 0.482 266 P HA -0.022 nan 4.420 nan 0.000 0.239 266 P C -0.093 177.248 177.300 0.068 0.000 1.184 266 P CA 0.716 63.861 63.100 0.076 0.000 0.760 266 P CB 0.257 31.978 31.700 0.035 0.000 0.884 267 R N -0.855 119.670 120.500 0.042 0.000 2.437 267 R HA 0.364 4.704 4.340 -0.000 0.000 0.257 267 R C 0.796 177.070 176.300 -0.042 0.000 0.927 267 R CA -0.270 55.834 56.100 0.007 0.000 1.078 267 R CB 0.496 30.788 30.300 -0.013 0.000 1.161 267 R HN 0.055 nan 8.270 nan 0.000 0.529 268 A N 2.224 125.042 122.820 -0.003 0.000 2.531 268 A HA 0.154 4.474 4.320 -0.000 0.000 0.236 268 A C -0.004 177.561 177.584 -0.032 0.000 1.062 268 A CA 0.433 52.413 52.037 -0.096 0.000 0.760 268 A CB 0.335 19.303 19.000 -0.052 0.000 0.995 268 A HN -0.055 nan 8.150 nan 0.000 0.501 269 K N 0.509 120.787 120.400 -0.203 0.000 2.340 269 K HA 0.545 4.864 4.320 -0.000 0.000 0.244 269 K C -1.103 175.536 176.600 0.065 0.000 0.973 269 K CA -0.519 55.740 56.287 -0.047 0.000 0.828 269 K CB 1.696 34.080 32.500 -0.193 0.000 1.226 269 K HN 0.594 nan 8.250 nan 0.000 0.437 270 F N 1.636 121.566 119.950 -0.032 0.000 2.422 270 F HA 0.591 5.118 4.527 -0.000 0.000 0.333 270 F C -0.625 175.113 175.800 -0.103 0.000 1.095 270 F CA -0.559 57.409 58.000 -0.053 0.000 1.038 270 F CB 1.028 39.993 39.000 -0.057 0.000 1.156 270 F HN 0.388 nan 8.300 nan 0.000 0.483 271 M N 4.776 123.670 119.600 -1.176 0.000 2.593 271 M HA 0.342 4.822 4.480 -0.000 0.000 0.290 271 M C -1.887 173.790 176.300 -1.038 0.000 1.244 271 M CA -0.732 53.986 55.300 -0.970 0.000 0.857 271 M CB 2.738 34.824 32.600 -0.857 0.000 1.738 271 M HN 0.833 nan 8.290 nan 0.000 0.461 272 H N 0.452 119.138 119.070 -0.641 0.000 3.188 272 H HA 0.340 4.896 4.556 -0.000 0.000 0.325 272 H C -1.044 174.224 175.328 -0.102 0.000 1.033 272 H CA -0.956 54.912 56.048 -0.300 0.000 1.443 272 H CB 1.049 30.720 29.762 -0.151 0.000 1.968 272 H HN 0.945 nan 8.280 nan 0.000 0.449 273 C N 6.322 125.687 119.300 0.110 0.000 2.365 273 C HA 0.387 4.847 4.460 -0.000 0.000 0.412 273 C C 0.986 176.161 174.990 0.309 0.000 1.023 273 C CA -1.066 58.057 59.018 0.176 0.000 1.287 273 C CB -2.352 25.487 27.740 0.165 0.000 1.675 273 C HN 0.679 nan 8.230 nan 0.000 0.520 274 L N 1.899 123.315 121.223 0.323 0.000 3.561 274 L HA -0.089 4.251 4.340 -0.000 0.000 0.450 274 L C -1.774 175.204 176.870 0.180 0.000 1.220 274 L CA 0.365 55.334 54.840 0.214 0.000 0.729 274 L CB -0.229 41.917 42.059 0.145 0.000 0.934 274 L HN 0.374 nan 8.230 nan 0.000 0.801 275 P HA 0.405 nan 4.420 nan 0.000 0.286 275 P C -1.171 176.028 177.300 -0.169 0.000 1.261 275 P CA -0.429 62.630 63.100 -0.069 0.000 0.821 275 P CB 1.517 33.122 31.700 -0.160 0.000 1.013 276 A N 2.502 125.098 122.820 -0.373 0.000 2.318 276 A HA 0.553 4.873 4.320 -0.000 0.000 0.317 276 A C -0.884 176.470 177.584 -0.384 0.000 1.159 276 A CA -0.526 51.227 52.037 -0.474 0.000 0.799 276 A CB 0.035 18.612 19.000 -0.705 0.000 1.194 276 A HN 0.403 nan 8.150 nan 0.000 0.479 277 F N 4.282 124.180 119.950 -0.086 0.000 2.468 277 F HA 0.190 4.717 4.527 0.000 0.000 0.356 277 F C 1.659 177.396 175.800 -0.106 0.000 1.167 277 F CA 0.641 58.574 58.000 -0.113 0.000 1.135 277 F CB 0.383 39.328 39.000 -0.092 0.000 1.197 277 F HN 0.761 nan 8.300 nan 0.000 0.569 278 H N 1.446 120.395 119.070 -0.201 0.000 3.052 278 H HA 0.348 4.904 4.556 -0.000 0.000 0.257 278 H C -0.692 174.553 175.328 -0.138 0.000 1.193 278 H CA -0.340 55.577 56.048 -0.219 0.000 1.072 278 H CB 0.027 29.480 29.762 -0.514 0.000 1.685 278 H HN 0.574 nan 8.280 nan 0.000 0.630 279 N N -0.574 117.970 118.700 -0.259 0.000 3.856 279 N HA -0.046 4.694 4.740 -0.000 0.000 0.237 279 N C -0.564 174.880 175.510 -0.110 0.000 1.351 279 N CA 0.037 52.991 53.050 -0.160 0.000 0.805 279 N CB 0.258 38.627 38.487 -0.197 0.000 1.487 279 N HN -0.098 nan 8.380 nan 0.000 0.431 280 S N -0.902 114.764 115.700 -0.056 0.000 2.562 280 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 280 S C 0.330 174.909 174.600 -0.036 0.000 0.975 280 S CA 0.180 58.369 58.200 -0.019 0.000 0.918 280 S CB -0.386 62.816 63.200 0.002 0.000 0.772 280 S HN 0.601 nan 8.310 nan 0.000 0.531 281 E N 2.372 122.526 120.200 -0.078 0.000 3.079 281 E HA 0.087 4.437 4.350 -0.000 0.000 0.267 281 E C 0.273 176.834 176.600 -0.065 0.000 1.509 281 E CA -0.006 56.355 56.400 -0.066 0.000 1.630 281 E CB -0.118 29.537 29.700 -0.076 0.000 1.373 281 E HN 0.301 nan 8.360 nan 0.000 0.439 282 T N -2.118 112.414 114.554 -0.036 0.000 2.792 282 T HA 0.149 4.499 4.350 -0.000 0.000 0.303 282 T C 0.304 175.018 174.700 0.024 0.000 1.310 282 T CA -0.831 61.259 62.100 -0.017 0.000 1.007 282 T CB 1.529 70.371 68.868 -0.043 0.000 1.335 282 T HN -0.076 nan 8.240 nan 0.000 0.504 283 K N 1.343 121.766 120.400 0.039 0.000 2.137 283 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 283 K C 2.027 178.675 176.600 0.079 0.000 1.052 283 K CA 1.366 57.682 56.287 0.048 0.000 0.961 283 K CB -0.588 31.936 32.500 0.040 0.000 0.741 283 K HN 0.465 nan 8.250 nan 0.000 0.452 284 V N 0.987 120.979 119.914 0.130 0.000 2.287 284 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 284 V C 2.327 178.532 176.094 0.184 0.000 1.053 284 V CA 2.207 64.622 62.300 0.193 0.000 1.027 284 V CB -0.851 31.186 31.823 0.355 0.000 0.646 284 V HN 0.525 nan 8.190 nan 0.000 0.447 285 G N -1.394 107.524 108.800 0.196 0.000 2.776 285 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.209 285 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.209 285 G C 1.531 176.479 174.900 0.080 0.000 1.145 285 G CA 0.284 45.481 45.100 0.161 0.000 0.791 285 G HN 0.476 nan 8.290 nan 0.000 0.530 286 K N -0.747 119.687 120.400 0.057 0.000 2.313 286 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 286 K C 2.425 179.037 176.600 0.020 0.000 1.061 286 K CA 0.031 56.336 56.287 0.030 0.000 0.980 286 K CB 0.130 32.641 32.500 0.018 0.000 0.888 286 K HN 0.211 nan 8.250 nan 0.000 0.502 287 Q N 1.067 120.878 119.800 0.018 0.000 1.956 287 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 287 Q C 2.022 178.003 176.000 -0.031 0.000 0.998 287 Q CA 2.091 57.883 55.803 -0.017 0.000 0.855 287 Q CB -0.298 28.428 28.738 -0.020 0.000 0.928 287 Q HN 0.234 nan 8.270 nan 0.000 0.418 288 I N 0.601 121.162 120.570 -0.015 0.000 2.118 288 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 288 I C 2.452 178.644 176.117 0.126 0.000 1.070 288 I CA 1.184 62.504 61.300 0.033 0.000 1.327 288 I CB -0.619 37.421 38.000 0.066 0.000 1.034 288 I HN 0.243 nan 8.210 nan 0.000 0.405 289 A N 0.339 123.211 122.820 0.087 0.000 1.986 289 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 289 A C 2.148 179.755 177.584 0.038 0.000 1.171 289 A CA 2.180 54.263 52.037 0.075 0.000 0.640 289 A CB -0.646 18.384 19.000 0.049 0.000 0.811 289 A HN 0.530 nan 8.150 nan 0.000 0.451 290 E N -1.045 119.154 120.200 -0.001 0.000 2.008 290 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 290 E C 2.192 178.732 176.600 -0.100 0.000 0.986 290 E CA 1.317 57.691 56.400 -0.043 0.000 0.807 290 E CB -0.235 29.431 29.700 -0.056 0.000 0.766 290 E HN 0.721 nan 8.360 nan 0.000 0.450 291 Q N -0.547 119.156 119.800 -0.162 0.000 2.439 291 Q HA -0.101 4.239 4.340 -0.000 0.000 0.211 291 Q C -0.619 174.973 176.000 -0.681 0.000 0.978 291 Q CA 0.956 56.513 55.803 -0.410 0.000 0.897 291 Q CB 0.241 28.680 28.738 -0.500 0.000 0.956 291 Q HN 0.264 nan 8.270 nan 0.000 0.483 292 Y N -2.317 117.949 120.300 -0.055 0.000 2.422 292 Y HA 0.268 4.818 4.550 -0.000 0.000 0.344 292 Y C -2.178 173.721 175.900 -0.002 0.000 1.097 292 Y CA -2.125 55.965 58.100 -0.017 0.000 1.307 292 Y CB 1.619 40.083 38.460 0.006 0.000 1.102 292 Y HN 0.004 nan 8.280 nan 0.000 0.520 293 P HA -0.189 nan 4.420 nan 0.000 0.216 293 P C 1.264 178.618 177.300 0.090 0.000 1.150 293 P CA 1.731 64.869 63.100 0.064 0.000 0.837 293 P CB 0.363 32.080 31.700 0.028 0.000 0.786 294 N N -1.395 117.376 118.700 0.119 0.000 2.467 294 N HA -0.031 4.708 4.740 -0.000 0.000 0.184 294 N C 0.823 176.395 175.510 0.104 0.000 1.106 294 N CA 0.570 53.680 53.050 0.100 0.000 0.892 294 N CB -0.474 38.071 38.487 0.097 0.000 0.969 294 N HN 0.078 nan 8.380 nan 0.000 0.454 295 L N 0.739 122.039 121.223 0.128 0.000 2.606 295 L HA 0.409 4.749 4.340 -0.000 0.000 0.147 295 L C 1.296 178.219 176.870 0.088 0.000 1.620 295 L CA 1.003 55.905 54.840 0.104 0.000 3.110 295 L CB -1.418 40.705 42.059 0.106 0.000 3.027 295 L HN 0.279 nan 8.230 nan 0.000 0.899 296 A N -0.034 122.835 122.820 0.081 0.000 2.822 296 A HA -0.263 4.057 4.320 -0.000 0.000 0.287 296 A C 0.795 178.403 177.584 0.040 0.000 1.479 296 A CA 1.369 53.440 52.037 0.057 0.000 0.779 296 A CB -2.029 17.004 19.000 0.054 0.000 1.022 296 A HN 0.730 nan 8.150 nan 0.000 0.532 297 N N -2.731 115.993 118.700 0.040 0.000 2.032 297 N HA 0.335 5.075 4.740 -0.000 0.000 0.240 297 N C -0.056 175.481 175.510 0.044 0.000 1.470 297 N CA 1.474 54.545 53.050 0.036 0.000 1.093 297 N CB 0.333 38.846 38.487 0.043 0.000 1.157 297 N HN 2.077 nan 8.380 nan 0.000 0.691 298 G N 0.694 109.524 108.800 0.050 0.000 2.621 298 G HA2 0.093 4.053 3.960 -0.000 0.000 0.355 298 G HA3 0.093 4.053 3.960 -0.000 0.000 0.355 298 G C 0.169 175.105 174.900 0.060 0.000 1.509 298 G CA -0.459 44.676 45.100 0.058 0.000 1.000 298 G HN 0.042 nan 8.290 nan 0.000 0.646 299 I N 1.080 121.681 120.570 0.053 0.000 2.404 299 I HA 0.037 4.207 4.170 -0.000 0.000 0.231 299 I C 2.447 178.526 176.117 -0.062 0.000 1.064 299 I CA 1.094 62.394 61.300 0.000 0.000 1.383 299 I CB -0.130 37.825 38.000 -0.075 0.000 1.171 299 I HN 0.662 nan 8.210 nan 0.000 0.422 300 E N 1.811 121.850 120.200 -0.267 0.000 2.479 300 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 300 E C -0.194 176.369 176.600 -0.062 0.000 1.049 300 E CA 0.417 56.543 56.400 -0.457 0.000 0.870 300 E CB 0.148 29.058 29.700 -1.317 0.000 0.944 300 E HN 0.280 nan 8.360 nan 0.000 0.492 301 V N 1.176 121.097 119.914 0.011 0.000 2.851 301 V HA 0.305 4.425 4.120 -0.000 0.000 0.307 301 V C -0.134 175.954 176.094 -0.009 0.000 1.129 301 V CA -0.658 61.630 62.300 -0.019 0.000 0.932 301 V CB 1.682 33.470 31.823 -0.058 0.000 1.024 301 V HN 0.250 nan 8.190 nan 0.000 0.426 302 T N -0.867 113.670 114.554 -0.028 0.000 2.922 302 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 302 T C 0.899 175.625 174.700 0.043 0.000 1.005 302 T CA -0.086 62.027 62.100 0.021 0.000 1.061 302 T CB 1.883 70.764 68.868 0.022 0.000 1.007 302 T HN 0.800 nan 8.240 nan 0.000 0.502 303 E N 0.801 121.060 120.200 0.099 0.000 2.171 303 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 303 E C 1.502 178.166 176.600 0.107 0.000 0.997 303 E CA 2.006 58.501 56.400 0.159 0.000 0.810 303 E CB -0.294 29.497 29.700 0.152 0.000 0.738 303 E HN 0.929 nan 8.360 nan 0.000 0.467 304 D N -1.086 119.352 120.400 0.064 0.000 2.263 304 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 304 D C 1.663 177.993 176.300 0.050 0.000 0.971 304 D CA 0.998 55.031 54.000 0.056 0.000 0.867 304 D CB -0.021 40.807 40.800 0.046 0.000 0.929 304 D HN 0.185 nan 8.370 nan 0.000 0.492 305 V N -0.991 118.920 119.914 -0.004 0.000 2.672 305 V HA 0.055 4.175 4.120 -0.000 0.000 0.242 305 V C 1.821 177.848 176.094 -0.111 0.000 1.059 305 V CA 0.536 62.800 62.300 -0.060 0.000 1.081 305 V CB -0.500 31.183 31.823 -0.234 0.000 0.752 305 V HN 0.138 nan 8.190 nan 0.000 0.472 306 F N 1.685 121.451 119.950 -0.306 0.000 2.046 306 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 306 F C 1.705 177.413 175.800 -0.153 0.000 1.123 306 F CA 1.979 59.775 58.000 -0.340 0.000 1.199 306 F CB 0.162 38.849 39.000 -0.520 0.000 0.972 306 F HN 0.106 nan 8.300 nan 0.000 0.474 307 E N 0.805 121.135 120.200 0.215 0.000 2.341 307 E HA 0.287 4.637 4.350 -0.000 0.000 0.279 307 E C -1.218 175.431 176.600 0.081 0.000 1.395 307 E CA -0.126 56.381 56.400 0.179 0.000 1.648 307 E CB -0.002 29.858 29.700 0.267 0.000 1.524 307 E HN 0.124 nan 8.360 nan 0.000 0.462 308 S N 0.449 116.163 115.700 0.022 0.000 2.606 308 S HA 0.105 4.575 4.470 -0.000 0.000 0.290 308 S C -2.470 172.109 174.600 -0.034 0.000 1.103 308 S CA -0.930 57.272 58.200 0.003 0.000 0.870 308 S CB 1.172 64.380 63.200 0.014 0.000 1.077 308 S HN 0.195 nan 8.310 nan 0.000 0.448 309 P HA -0.141 nan 4.420 nan 0.000 0.245 309 P C 0.357 177.589 177.300 -0.114 0.000 1.203 309 P CA 0.999 64.035 63.100 -0.106 0.000 0.754 309 P CB -0.215 31.408 31.700 -0.129 0.000 0.896 310 Y N -0.110 120.169 120.300 -0.034 0.000 2.578 310 Y HA 0.055 4.605 4.550 -0.000 0.000 0.297 310 Y C 1.406 177.302 175.900 -0.007 0.000 1.176 310 Y CA -0.031 58.055 58.100 -0.022 0.000 1.315 310 Y CB -0.515 37.940 38.460 -0.008 0.000 1.031 310 Y HN 0.113 nan 8.280 nan 0.000 0.524 311 N N 1.341 120.086 118.700 0.075 0.000 2.501 311 N HA 0.192 4.932 4.740 -0.000 0.000 0.245 311 N C 0.055 175.506 175.510 -0.099 0.000 0.974 311 N CA -0.092 52.956 53.050 -0.003 0.000 0.941 311 N CB 0.463 38.815 38.487 -0.225 0.000 1.122 311 N HN 0.275 nan 8.380 nan 0.000 0.507 312 I N 1.598 122.100 120.570 -0.113 0.000 3.805 312 I HA 0.335 4.505 4.170 -0.000 0.000 0.337 312 I C 1.179 177.153 176.117 -0.238 0.000 1.539 312 I CA -0.467 60.758 61.300 -0.125 0.000 1.176 312 I CB 0.348 38.283 38.000 -0.109 0.000 1.248 312 I HN 0.279 nan 8.210 nan 0.000 0.437 313 A N 1.168 123.715 122.820 -0.454 0.000 2.015 313 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 313 A C 1.655 178.949 177.584 -0.484 0.000 1.163 313 A CA 1.396 53.111 52.037 -0.538 0.000 0.646 313 A CB -0.609 17.972 19.000 -0.699 0.000 0.806 313 A HN 0.546 nan 8.150 nan 0.000 0.448 314 F N -0.068 119.848 119.950 -0.055 0.000 2.387 314 F HA 0.059 4.586 4.527 -0.001 0.000 0.294 314 F C 2.230 178.033 175.800 0.004 0.000 1.093 314 F CA 0.910 58.902 58.000 -0.014 0.000 1.420 314 F CB -0.568 38.427 39.000 -0.008 0.000 1.086 314 F HN 0.474 nan 8.300 nan 0.000 0.531 315 E N 0.877 121.170 120.200 0.155 0.000 2.077 315 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 315 E C 2.178 178.818 176.600 0.067 0.000 0.989 315 E CA 1.589 58.060 56.400 0.120 0.000 0.800 315 E CB -0.486 29.282 29.700 0.115 0.000 0.746 315 E HN 0.534 nan 8.360 nan 0.000 0.452 316 Q N 0.306 120.101 119.800 -0.008 0.000 2.084 316 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 316 Q C 2.182 178.169 176.000 -0.021 0.000 0.978 316 Q CA 1.643 57.415 55.803 -0.051 0.000 0.844 316 Q CB -0.322 28.337 28.738 -0.133 0.000 0.898 316 Q HN 0.407 nan 8.270 nan 0.000 0.426 317 A N 1.171 123.998 122.820 0.013 0.000 1.940 317 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 317 A C 1.941 179.542 177.584 0.028 0.000 1.176 317 A CA 1.720 53.783 52.037 0.043 0.000 0.631 317 A CB -0.763 18.314 19.000 0.127 0.000 0.814 317 A HN 0.686 nan 8.150 nan 0.000 0.446 318 E N 0.055 120.288 120.200 0.055 0.000 2.031 318 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 318 E C 1.377 177.964 176.600 -0.023 0.000 0.994 318 E CA 1.316 57.728 56.400 0.021 0.000 0.800 318 E CB -0.260 29.507 29.700 0.111 0.000 0.752 318 E HN 0.511 nan 8.360 nan 0.000 0.447 319 N N 0.784 119.530 118.700 0.078 0.000 2.580 319 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 319 N C 1.496 176.986 175.510 -0.033 0.000 1.075 319 N CA 0.606 53.716 53.050 0.100 0.000 0.921 319 N CB -0.323 38.195 38.487 0.051 0.000 0.950 319 N HN 0.191 nan 8.380 nan 0.000 0.449 320 R N -0.147 120.295 120.500 -0.097 0.000 2.200 320 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 320 R C 1.798 177.964 176.300 -0.224 0.000 1.033 320 R CA 0.339 56.344 56.100 -0.157 0.000 1.000 320 R CB -0.031 30.189 30.300 -0.134 0.000 0.906 320 R HN 0.208 nan 8.270 nan 0.000 0.462 321 M N -0.021 119.418 119.600 -0.268 0.000 2.193 321 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 321 M C 1.365 177.439 176.300 -0.377 0.000 1.071 321 M CA 1.622 56.707 55.300 -0.358 0.000 1.140 321 M CB -0.436 31.915 32.600 -0.415 0.000 1.369 321 M HN 0.176 nan 8.290 nan 0.000 0.423 322 H N -0.611 118.373 119.070 -0.144 0.000 2.428 322 H HA -0.005 4.550 4.556 -0.001 0.000 0.296 322 H C 1.863 177.091 175.328 -0.168 0.000 1.062 322 H CA 1.923 57.883 56.048 -0.146 0.000 1.350 322 H CB -0.668 29.023 29.762 -0.118 0.000 1.403 322 H HN 0.389 nan 8.280 nan 0.000 0.533 323 T N 1.352 115.849 114.554 -0.095 0.000 2.737 323 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 323 T C 2.358 176.922 174.700 -0.226 0.000 1.038 323 T CA 0.785 62.794 62.100 -0.152 0.000 1.144 323 T CB -0.190 68.582 68.868 -0.159 0.000 0.866 323 T HN 0.221 nan 8.240 nan 0.000 0.434 324 I N 0.845 121.226 120.570 -0.315 0.000 2.361 324 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 324 I C 2.630 178.523 176.117 -0.373 0.000 1.133 324 I CA 1.136 62.165 61.300 -0.452 0.000 1.413 324 I CB -0.283 37.281 38.000 -0.726 0.000 1.073 324 I HN 0.181 nan 8.210 nan 0.000 0.424 325 K N 1.287 121.524 120.400 -0.271 0.000 2.147 325 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 325 K C 2.191 178.690 176.600 -0.169 0.000 1.049 325 K CA 1.346 57.518 56.287 -0.191 0.000 0.936 325 K CB -0.031 32.393 32.500 -0.126 0.000 0.722 325 K HN 0.303 nan 8.250 nan 0.000 0.446 326 A N 0.967 123.686 122.820 -0.169 0.000 1.902 326 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 326 A C 1.982 179.462 177.584 -0.174 0.000 1.181 326 A CA 1.275 53.211 52.037 -0.168 0.000 0.623 326 A CB -0.390 18.497 19.000 -0.188 0.000 0.818 326 A HN 0.265 nan 8.150 nan 0.000 0.443 327 I N -0.039 120.403 120.570 -0.214 0.000 2.252 327 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 327 I C 2.309 178.219 176.117 -0.344 0.000 1.102 327 I CA 1.036 62.190 61.300 -0.242 0.000 1.385 327 I CB -0.207 37.619 38.000 -0.291 0.000 1.064 327 I HN 0.287 nan 8.210 nan 0.000 0.414 328 L N -1.040 119.953 121.223 -0.384 0.000 2.109 328 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 328 L C 2.464 179.292 176.870 -0.071 0.000 1.086 328 L CA 0.703 55.370 54.840 -0.289 0.000 0.760 328 L CB -0.761 41.183 42.059 -0.191 0.000 0.910 328 L HN 0.055 nan 8.230 nan 0.000 0.437 329 V N -0.005 119.870 119.914 -0.065 0.000 2.453 329 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 329 V C 2.557 178.646 176.094 -0.008 0.000 1.048 329 V CA 1.943 64.239 62.300 -0.007 0.000 1.049 329 V CB -0.341 31.471 31.823 -0.019 0.000 0.672 329 V HN 0.585 nan 8.190 nan 0.000 0.457 330 S N -1.139 114.547 115.700 -0.024 0.000 2.527 330 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 330 S C 1.704 176.271 174.600 -0.055 0.000 0.985 330 S CA 1.052 59.236 58.200 -0.027 0.000 0.921 330 S CB -0.151 63.119 63.200 0.116 0.000 0.772 330 S HN 0.584 nan 8.310 nan 0.000 0.529 331 T N 2.171 116.769 114.554 0.075 0.000 2.866 331 T HA 0.257 4.606 4.350 -0.000 0.000 0.250 331 T C 1.311 176.164 174.700 0.254 0.000 1.033 331 T CA 0.607 62.831 62.100 0.207 0.000 1.145 331 T CB -0.189 68.953 68.868 0.456 0.000 0.866 331 T HN 0.150 nan 8.240 nan 0.000 0.434 332 L N 1.015 122.384 121.223 0.244 0.000 2.428 332 L HA 0.579 4.919 4.340 -0.000 0.000 0.190 332 L C 1.457 178.461 176.870 0.224 0.000 1.255 332 L CA 0.364 55.347 54.840 0.239 0.000 0.848 332 L CB -1.678 40.524 42.059 0.237 0.000 1.088 332 L HN 0.268 nan 8.230 nan 0.000 0.500 333 A N 1.348 124.278 122.820 0.184 0.000 2.555 333 A HA -0.147 4.172 4.320 -0.000 0.000 0.239 333 A C -0.071 177.659 177.584 0.243 0.000 1.105 333 A CA 0.725 52.880 52.037 0.197 0.000 0.993 333 A CB -0.669 18.426 19.000 0.157 0.000 0.894 333 A HN 0.591 nan 8.150 nan 0.000 0.446 334 D N 1.233 121.756 120.400 0.206 0.000 2.619 334 D HA 0.413 5.053 4.640 -0.000 0.000 0.224 334 D C 0.160 176.540 176.300 0.133 0.000 1.133 334 D CA 0.177 54.276 54.000 0.165 0.000 1.017 334 D CB -0.790 40.099 40.800 0.148 0.000 1.077 334 D HN 0.627 nan 8.370 nan 0.000 0.503 335 I N 0.000 120.656 120.570 0.144 0.000 2.984 335 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 335 I CA 0.000 61.340 61.300 0.067 0.000 1.566 335 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494