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 3d1l_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIEDTPIVLI GAGNLATNLA KALYRKGFRI VQVYSRTEES ARELAQKVEA DATA SEQUENCE EYTTDLAEVN PYAKLYIVSL KDSAFAELLQ GIVEGKREEA LXVHTAGSIP DATA SEQUENCE XNVWEGHVPH YGVFYPXQTF SKQREVDFKE IPFFIEASST EDAAFLKAIA DATA SEQUENCE STLSNRVYDA DSEQRKSLHL AAVFTCNFTN HXYALAAELL KKYNLPFDVX DATA SEQUENCE LPLIDETARK VHELEPKTAQ TGPAIRYDEN VIGNHLRXLA DDPAXQRLYE DATA SEQUENCE LLSRSIHER 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.560 174.600 -0.067 0.000 1.055 4 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 4 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 5 I N 2.002 122.525 120.570 -0.078 0.000 2.614 5 I HA -0.056 4.108 4.170 -0.011 0.000 0.258 5 I C 1.717 177.694 176.117 -0.233 0.000 1.189 5 I CA 1.360 62.633 61.300 -0.046 0.000 1.462 5 I CB 0.165 38.168 38.000 0.004 0.000 1.092 5 I HN 0.484 nan 8.210 nan 0.000 0.442 6 E N 0.654 120.537 120.200 -0.529 0.000 2.409 6 E HA -0.176 4.167 4.350 -0.011 0.000 0.198 6 E C 1.174 177.530 176.600 -0.407 0.000 1.024 6 E CA 0.664 56.498 56.400 -0.942 0.000 0.861 6 E CB -0.117 29.137 29.700 -0.743 0.000 0.788 6 E HN 0.456 nan 8.360 nan 0.000 0.521 7 D N -0.208 120.081 120.400 -0.186 0.000 2.349 7 D HA -0.029 4.604 4.640 -0.011 0.000 0.224 7 D C -0.138 176.174 176.300 0.020 0.000 1.029 7 D CA 0.405 54.365 54.000 -0.066 0.000 0.879 7 D CB -0.113 40.658 40.800 -0.048 0.000 0.906 7 D HN 0.003 nan 8.370 nan 0.000 0.528 8 T N 4.108 118.718 114.554 0.093 0.000 2.793 8 T HA 0.129 4.473 4.350 -0.011 0.000 0.289 8 T C -2.317 172.464 174.700 0.135 0.000 0.956 8 T CA -0.903 61.304 62.100 0.177 0.000 1.177 8 T CB 1.057 70.119 68.868 0.324 0.000 0.897 8 T HN 0.064 nan 8.240 nan 0.000 0.533 9 P HA 0.394 nan 4.420 nan 0.000 0.282 9 P C -0.652 176.619 177.300 -0.050 0.000 1.262 9 P CA -0.321 62.791 63.100 0.021 0.000 0.773 9 P CB 0.582 32.286 31.700 0.007 0.000 0.879 10 I N 3.060 123.597 120.570 -0.055 0.000 2.474 10 I HA 0.373 4.537 4.170 -0.011 0.000 0.294 10 I C -0.062 175.953 176.117 -0.169 0.000 1.005 10 I CA -1.200 60.017 61.300 -0.138 0.000 1.113 10 I CB 2.335 40.285 38.000 -0.083 0.000 1.289 10 I HN -0.001 nan 8.210 nan 0.000 0.436 11 V N 6.581 126.314 119.914 -0.301 0.000 2.513 11 V HA 0.447 4.560 4.120 -0.011 0.000 0.299 11 V C -0.067 176.013 176.094 -0.023 0.000 1.035 11 V CA -0.663 61.541 62.300 -0.161 0.000 0.889 11 V CB 1.979 33.672 31.823 -0.216 0.000 0.988 11 V HN 0.441 nan 8.190 nan 0.000 0.440 12 L N 5.317 126.574 121.223 0.057 0.000 2.282 12 L HA 0.556 4.890 4.340 -0.011 0.000 0.288 12 L C -0.787 176.190 176.870 0.177 0.000 1.033 12 L CA -0.600 54.302 54.840 0.103 0.000 0.807 12 L CB 1.506 43.609 42.059 0.073 0.000 1.209 12 L HN 0.394 nan 8.230 nan 0.000 0.423 13 I N 3.431 124.121 120.570 0.201 0.000 2.347 13 I HA 0.559 4.723 4.170 -0.011 0.000 0.283 13 I C 0.651 176.918 176.117 0.250 0.000 1.058 13 I CA -0.195 61.260 61.300 0.259 0.000 1.202 13 I CB 0.303 38.374 38.000 0.117 0.000 1.386 13 I HN 0.825 nan 8.210 nan 0.000 0.475 14 G N 4.529 113.495 108.800 0.276 0.000 2.885 14 G HA2 0.229 4.183 3.960 -0.011 0.000 0.685 14 G HA3 0.229 4.183 3.960 -0.011 0.000 0.685 14 G C -0.464 174.478 174.900 0.069 0.000 1.216 14 G CA -0.335 44.850 45.100 0.141 0.000 0.790 14 G HN 0.852 nan 8.290 nan 0.000 0.631 15 A N 1.063 123.890 122.820 0.012 0.000 2.594 15 A HA 0.802 5.115 4.320 -0.011 0.000 0.292 15 A C 1.293 178.866 177.584 -0.019 0.000 1.026 15 A CA 1.152 53.178 52.037 -0.018 0.000 0.983 15 A CB -0.087 18.875 19.000 -0.064 0.000 1.233 15 A HN 2.203 nan 8.150 nan 0.000 0.519 16 G N 0.004 108.806 108.800 0.004 0.000 2.485 16 G HA2 0.235 4.189 3.960 -0.011 0.000 0.260 16 G HA3 0.235 4.189 3.960 -0.011 0.000 0.260 16 G C 0.711 175.616 174.900 0.009 0.000 1.459 16 G CA 0.066 45.173 45.100 0.012 0.000 1.060 16 G HN 0.241 nan 8.290 nan 0.000 0.546 17 N N -0.618 118.102 118.700 0.035 0.000 2.058 17 N HA -0.118 4.616 4.740 -0.011 0.000 0.191 17 N C 2.243 177.735 175.510 -0.030 0.000 1.037 17 N CA 1.031 54.114 53.050 0.056 0.000 0.848 17 N CB -0.604 37.962 38.487 0.132 0.000 1.021 17 N HN 0.395 nan 8.380 nan 0.000 0.422 18 L N 0.589 121.759 121.223 -0.087 0.000 2.017 18 L HA -0.112 4.222 4.340 -0.011 0.000 0.208 18 L C 2.123 178.786 176.870 -0.345 0.000 1.073 18 L CA 1.597 56.160 54.840 -0.462 0.000 0.745 18 L CB -0.384 41.575 42.059 -0.165 0.000 0.894 18 L HN 0.129 nan 8.230 nan 0.000 0.432 19 A N -0.881 121.870 122.820 -0.116 0.000 1.902 19 A HA -0.197 4.116 4.320 -0.011 0.000 0.217 19 A C 2.226 179.769 177.584 -0.067 0.000 1.181 19 A CA 2.238 54.244 52.037 -0.051 0.000 0.623 19 A CB -1.122 17.887 19.000 0.014 0.000 0.818 19 A HN 0.524 nan 8.150 nan 0.000 0.443 20 T N 0.711 115.226 114.554 -0.065 0.000 2.652 20 T HA -0.157 4.187 4.350 -0.011 0.000 0.267 20 T C 1.899 176.574 174.700 -0.041 0.000 1.039 20 T CA 1.537 63.610 62.100 -0.045 0.000 1.153 20 T CB -0.427 68.429 68.868 -0.021 0.000 0.863 20 T HN 0.532 nan 8.240 nan 0.000 0.428 21 N N 0.986 119.650 118.700 -0.060 0.000 2.142 21 N HA -0.045 4.688 4.740 -0.011 0.000 0.186 21 N C 1.865 177.361 175.510 -0.022 0.000 1.023 21 N CA 0.845 53.920 53.050 0.042 0.000 0.852 21 N CB -0.400 38.150 38.487 0.103 0.000 0.998 21 N HN 0.191 nan 8.380 nan 0.000 0.424 22 L N 1.521 122.670 121.223 -0.123 0.000 2.083 22 L HA -0.015 4.319 4.340 -0.011 0.000 0.209 22 L C 2.207 178.968 176.870 -0.181 0.000 1.083 22 L CA 1.393 56.115 54.840 -0.197 0.000 0.752 22 L CB -0.826 41.212 42.059 -0.035 0.000 0.899 22 L HN 0.066 nan 8.230 nan 0.000 0.433 23 A N -0.599 122.168 122.820 -0.090 0.000 1.902 23 A HA -0.229 4.084 4.320 -0.011 0.000 0.217 23 A C 2.334 179.905 177.584 -0.021 0.000 1.181 23 A CA 1.930 53.937 52.037 -0.049 0.000 0.623 23 A CB -0.481 18.497 19.000 -0.036 0.000 0.818 23 A HN 0.492 nan 8.150 nan 0.000 0.443 24 K N -0.248 120.137 120.400 -0.024 0.000 2.057 24 K HA -0.036 4.278 4.320 -0.011 0.000 0.207 24 K C 2.280 178.910 176.600 0.050 0.000 1.049 24 K CA 1.149 57.471 56.287 0.058 0.000 0.931 24 K CB -0.320 32.217 32.500 0.060 0.000 0.714 24 K HN 0.440 nan 8.250 nan 0.000 0.440 25 A N 1.207 123.938 122.820 -0.148 0.000 1.902 25 A HA -0.130 4.183 4.320 -0.011 0.000 0.217 25 A C 2.114 179.617 177.584 -0.136 0.000 1.181 25 A CA 1.250 53.131 52.037 -0.260 0.000 0.623 25 A CB -0.626 17.845 19.000 -0.882 0.000 0.818 25 A HN 0.144 nan 8.150 nan 0.000 0.443 26 L N -2.106 119.039 121.223 -0.130 0.000 1.994 26 L HA -0.209 4.124 4.340 -0.011 0.000 0.208 26 L C 2.598 179.593 176.870 0.208 0.000 1.071 26 L CA 1.964 56.795 54.840 -0.015 0.000 0.745 26 L CB -0.801 41.170 42.059 -0.146 0.000 0.892 26 L HN 0.585 nan 8.230 nan 0.000 0.431 27 Y N 1.082 121.407 120.300 0.042 0.000 2.151 27 Y HA -0.297 4.247 4.550 -0.011 0.000 0.284 27 Y C 2.702 178.629 175.900 0.045 0.000 1.166 27 Y CA 1.615 59.747 58.100 0.053 0.000 1.163 27 Y CB -0.223 38.248 38.460 0.020 0.000 0.974 27 Y HN -0.019 nan 8.280 nan 0.000 0.511 28 R N -0.112 120.361 120.500 -0.044 0.000 2.115 28 R HA -0.089 4.244 4.340 -0.011 0.000 0.230 28 R C 1.828 178.072 176.300 -0.094 0.000 1.111 28 R CA 1.173 57.196 56.100 -0.130 0.000 0.976 28 R CB -0.081 30.217 30.300 -0.004 0.000 0.870 28 R HN 0.103 nan 8.270 nan 0.000 0.445 29 K N -0.589 119.812 120.400 0.001 0.000 2.487 29 K HA 0.093 4.406 4.320 -0.011 0.000 0.192 29 K C 0.883 177.452 176.600 -0.052 0.000 1.027 29 K CA 0.811 57.115 56.287 0.029 0.000 1.054 29 K CB 0.882 33.477 32.500 0.157 0.000 0.824 29 K HN 0.429 nan 8.250 nan 0.000 0.510 30 G N 0.956 109.706 108.800 -0.083 0.000 2.159 30 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.227 30 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.227 30 G C 0.010 174.808 174.900 -0.171 0.000 0.986 30 G CA -0.496 44.503 45.100 -0.169 0.000 0.651 30 G HN 0.162 nan 8.290 nan 0.000 0.523 31 F N 0.439 120.353 119.950 -0.060 0.000 2.444 31 F HA 0.550 5.071 4.527 -0.011 0.000 0.331 31 F C 1.297 177.105 175.800 0.013 0.000 1.167 31 F CA -0.073 57.910 58.000 -0.029 0.000 1.262 31 F CB 0.653 39.634 39.000 -0.033 0.000 1.196 31 F HN 0.052 nan 8.300 nan 0.000 0.583 32 R N 2.872 123.498 120.500 0.210 0.000 2.215 32 R HA 0.483 4.817 4.340 -0.011 0.000 0.337 32 R C -1.395 174.980 176.300 0.126 0.000 1.010 32 R CA -0.434 55.749 56.100 0.138 0.000 0.871 32 R CB 0.023 30.368 30.300 0.076 0.000 1.134 32 R HN 0.605 nan 8.270 nan 0.000 0.477 33 I N 6.233 126.879 120.570 0.126 0.000 2.291 33 I HA 0.028 4.192 4.170 -0.011 0.000 0.292 33 I C 1.452 177.601 176.117 0.052 0.000 1.064 33 I CA -0.297 61.044 61.300 0.069 0.000 1.269 33 I CB 1.746 39.782 38.000 0.060 0.000 1.418 33 I HN 0.553 nan 8.210 nan 0.000 0.485 34 V N 3.165 123.097 119.914 0.030 0.000 2.535 34 V HA 0.044 4.157 4.120 -0.011 0.000 0.246 34 V C 0.485 176.607 176.094 0.046 0.000 1.045 34 V CA 1.038 63.361 62.300 0.037 0.000 1.058 34 V CB -0.803 31.040 31.823 0.032 0.000 0.689 34 V HN 0.894 nan 8.190 nan 0.000 0.461 35 Q N -1.308 118.520 119.800 0.046 0.000 2.633 35 Q HA 0.693 5.026 4.340 -0.011 0.000 0.289 35 Q C -1.996 174.060 176.000 0.093 0.000 0.940 35 Q CA -0.850 54.999 55.803 0.077 0.000 0.785 35 Q CB 2.326 31.117 28.738 0.088 0.000 1.467 35 Q HN 0.000 nan 8.270 nan 0.000 0.401 36 V N 1.803 121.796 119.914 0.131 0.000 2.540 36 V HA 0.491 4.604 4.120 -0.011 0.000 0.302 36 V C -1.465 174.746 176.094 0.196 0.000 1.035 36 V CA -0.705 61.673 62.300 0.131 0.000 0.873 36 V CB 1.545 33.410 31.823 0.071 0.000 0.992 36 V HN 0.762 nan 8.190 nan 0.000 0.428 37 Y N 3.607 123.957 120.300 0.083 0.000 2.360 37 Y HA 0.767 5.310 4.550 -0.011 0.000 0.337 37 Y C 0.014 175.947 175.900 0.055 0.000 1.039 37 Y CA 0.008 58.158 58.100 0.082 0.000 1.109 37 Y CB 1.904 40.403 38.460 0.065 0.000 1.201 37 Y HN 0.653 nan 8.280 nan 0.000 0.458 38 S N 4.511 119.607 115.700 -1.005 0.000 2.579 38 S HA 0.423 4.887 4.470 -0.011 0.000 0.272 38 S C 0.346 174.378 174.600 -0.945 0.000 1.141 38 S CA -0.865 56.839 58.200 -0.826 0.000 0.843 38 S CB 1.498 64.494 63.200 -0.339 0.000 1.122 38 S HN 0.930 nan 8.310 nan 0.000 0.468 39 R N 0.384 120.590 120.500 -0.489 0.000 2.096 39 R HA -0.019 4.314 4.340 -0.011 0.000 0.235 39 R C 0.556 176.768 176.300 -0.146 0.000 1.127 39 R CA 1.637 57.614 56.100 -0.204 0.000 0.968 39 R CB -0.511 29.759 30.300 -0.050 0.000 0.861 39 R HN 0.770 nan 8.270 nan 0.000 0.440 40 T N -2.489 111.975 114.554 -0.151 0.000 2.823 40 T HA 0.192 4.535 4.350 -0.011 0.000 0.279 40 T C 0.663 175.290 174.700 -0.121 0.000 0.998 40 T CA -0.880 61.160 62.100 -0.100 0.000 0.994 40 T CB 2.657 71.481 68.868 -0.073 0.000 0.960 40 T HN 0.104 nan 8.240 nan 0.000 0.448 41 E N 1.213 121.369 120.200 -0.073 0.000 2.097 41 E HA -0.253 4.091 4.350 -0.011 0.000 0.196 41 E C 1.706 178.183 176.600 -0.205 0.000 1.000 41 E CA 1.538 57.892 56.400 -0.077 0.000 0.804 41 E CB -0.011 29.704 29.700 0.024 0.000 0.740 41 E HN 0.796 nan 8.360 nan 0.000 0.454 42 E N -0.139 119.976 120.200 -0.142 0.000 2.110 42 E HA -0.113 4.230 4.350 -0.011 0.000 0.193 42 E C 2.012 178.501 176.600 -0.184 0.000 0.988 42 E CA 1.456 57.767 56.400 -0.148 0.000 0.804 42 E CB -0.085 29.563 29.700 -0.087 0.000 0.745 42 E HN 0.151 nan 8.360 nan 0.000 0.458 43 S N -0.220 115.379 115.700 -0.169 0.000 2.371 43 S HA -0.051 4.413 4.470 -0.011 0.000 0.224 43 S C 1.996 176.467 174.600 -0.215 0.000 1.029 43 S CA 0.768 58.874 58.200 -0.158 0.000 0.978 43 S CB -0.281 62.847 63.200 -0.120 0.000 0.833 43 S HN 0.445 nan 8.310 nan 0.000 0.466 44 A N 2.153 124.800 122.820 -0.289 0.000 1.877 44 A HA -0.139 4.174 4.320 -0.011 0.000 0.216 44 A C 2.117 179.353 177.584 -0.580 0.000 1.186 44 A CA 1.538 53.367 52.037 -0.347 0.000 0.620 44 A CB -0.559 18.276 19.000 -0.275 0.000 0.822 44 A HN 0.393 nan 8.150 nan 0.000 0.443 45 R N -0.311 119.650 120.500 -0.898 0.000 2.062 45 R HA -0.143 4.190 4.340 -0.011 0.000 0.231 45 R C 2.120 178.214 176.300 -0.343 0.000 1.136 45 R CA 1.717 57.308 56.100 -0.850 0.000 0.948 45 R CB -0.359 29.532 30.300 -0.682 0.000 0.845 45 R HN 0.696 nan 8.270 nan 0.000 0.430 46 E N 0.339 120.388 120.200 -0.252 0.000 2.049 46 E HA -0.254 4.089 4.350 -0.011 0.000 0.198 46 E C 1.964 178.486 176.600 -0.129 0.000 1.007 46 E CA 1.618 57.929 56.400 -0.148 0.000 0.809 46 E CB -0.179 29.452 29.700 -0.114 0.000 0.749 46 E HN 0.168 nan 8.360 nan 0.000 0.450 47 L N 0.678 121.818 121.223 -0.139 0.000 2.056 47 L HA -0.063 4.270 4.340 -0.011 0.000 0.207 47 L C 2.155 178.959 176.870 -0.110 0.000 1.078 47 L CA 1.983 56.758 54.840 -0.109 0.000 0.749 47 L CB -0.692 41.315 42.059 -0.087 0.000 0.901 47 L HN 0.044 nan 8.230 nan 0.000 0.433 48 A N -1.184 121.577 122.820 -0.100 0.000 1.933 48 A HA -0.255 4.059 4.320 -0.011 0.000 0.218 48 A C 2.201 179.749 177.584 -0.061 0.000 1.175 48 A CA 1.781 53.796 52.037 -0.038 0.000 0.628 48 A CB -0.549 18.503 19.000 0.087 0.000 0.814 48 A HN 0.657 nan 8.150 nan 0.000 0.444 49 Q N -0.575 119.182 119.800 -0.071 0.000 2.167 49 Q HA -0.139 4.195 4.340 -0.011 0.000 0.202 49 Q C 1.887 177.814 176.000 -0.121 0.000 0.970 49 Q CA 1.507 57.271 55.803 -0.066 0.000 0.855 49 Q CB -0.122 28.585 28.738 -0.052 0.000 0.911 49 Q HN 0.659 nan 8.270 nan 0.000 0.438 50 K N 0.004 120.309 120.400 -0.158 0.000 2.217 50 K HA -0.069 4.244 4.320 -0.011 0.000 0.202 50 K C 1.509 177.801 176.600 -0.514 0.000 1.051 50 K CA 1.226 57.383 56.287 -0.216 0.000 0.952 50 K CB 0.399 32.809 32.500 -0.149 0.000 0.736 50 K HN 0.143 nan 8.250 nan 0.000 0.453 51 V N -2.507 117.076 119.914 -0.551 0.000 3.166 51 V HA 0.219 4.333 4.120 -0.011 0.000 0.332 51 V C -0.646 175.139 176.094 -0.514 0.000 1.434 51 V CA -0.581 61.139 62.300 -0.967 0.000 1.121 51 V CB -0.346 31.200 31.823 -0.462 0.000 1.062 51 V HN 0.210 nan 8.190 nan 0.000 0.489 52 E N 0.411 120.434 120.200 -0.295 0.000 2.228 52 E HA -0.209 4.135 4.350 -0.011 0.000 0.213 52 E C 0.455 177.052 176.600 -0.005 0.000 1.282 52 E CA 0.591 56.953 56.400 -0.064 0.000 0.707 52 E CB -1.307 28.427 29.700 0.057 0.000 1.150 52 E HN 1.105 nan 8.360 nan 0.000 0.362 53 A N 0.921 123.736 122.820 -0.009 0.000 2.350 53 A HA 0.548 4.862 4.320 -0.011 0.000 0.318 53 A C 0.154 177.780 177.584 0.071 0.000 1.132 53 A CA -0.703 51.354 52.037 0.033 0.000 0.811 53 A CB 1.087 20.103 19.000 0.026 0.000 1.313 53 A HN 0.193 nan 8.150 nan 0.000 0.454 54 E N -0.595 119.646 120.200 0.069 0.000 2.392 54 E HA 0.414 4.757 4.350 -0.011 0.000 0.256 54 E C -1.160 175.523 176.600 0.139 0.000 1.145 54 E CA 0.223 56.660 56.400 0.062 0.000 0.929 54 E CB 0.716 30.428 29.700 0.021 0.000 0.998 54 E HN 0.612 nan 8.360 nan 0.000 0.442 55 Y N -2.117 118.192 120.300 0.016 0.000 2.588 55 Y HA 0.672 5.215 4.550 -0.011 0.000 0.343 55 Y C -0.719 175.200 175.900 0.031 0.000 1.065 55 Y CA -0.930 57.181 58.100 0.017 0.000 1.038 55 Y CB 1.861 40.313 38.460 -0.014 0.000 1.297 55 Y HN 0.400 nan 8.280 nan 0.000 0.467 56 T N 0.102 114.782 114.554 0.211 0.000 2.883 56 T HA 0.433 4.776 4.350 -0.011 0.000 0.301 56 T C -0.072 174.749 174.700 0.203 0.000 1.158 56 T CA -0.055 62.130 62.100 0.141 0.000 1.007 56 T CB 1.379 70.324 68.868 0.128 0.000 1.186 56 T HN 1.083 nan 8.240 nan 0.000 0.499 57 T N -0.593 114.050 114.554 0.148 0.000 3.129 57 T HA 0.335 4.678 4.350 -0.011 0.000 0.267 57 T C -0.216 174.635 174.700 0.253 0.000 1.018 57 T CA -0.343 61.783 62.100 0.042 0.000 0.903 57 T CB 0.035 68.914 68.868 0.019 0.000 1.067 57 T HN 0.441 nan 8.240 nan 0.000 0.549 58 D N 0.729 121.310 120.400 0.301 0.000 2.549 58 D HA 0.360 4.993 4.640 -0.011 0.000 0.251 58 D C 1.034 177.436 176.300 0.170 0.000 1.153 58 D CA -0.815 53.316 54.000 0.218 0.000 0.861 58 D CB 1.422 42.283 40.800 0.103 0.000 1.207 58 D HN 0.069 nan 8.370 nan 0.000 0.543 59 L N 2.710 123.953 121.223 0.034 0.000 2.187 59 L HA -0.114 4.220 4.340 -0.011 0.000 0.213 59 L C 2.306 179.124 176.870 -0.086 0.000 1.100 59 L CA 1.271 56.008 54.840 -0.172 0.000 0.765 59 L CB -0.242 41.642 42.059 -0.291 0.000 0.904 59 L HN 0.477 nan 8.230 nan 0.000 0.437 60 A N -0.563 122.236 122.820 -0.036 0.000 2.067 60 A HA -0.114 4.200 4.320 -0.011 0.000 0.219 60 A C 1.861 179.434 177.584 -0.020 0.000 1.158 60 A CA 1.091 53.109 52.037 -0.032 0.000 0.661 60 A CB -0.154 18.837 19.000 -0.016 0.000 0.801 60 A HN 0.373 nan 8.150 nan 0.000 0.452 61 E N -0.071 120.132 120.200 0.006 0.000 2.444 61 E HA 0.161 4.505 4.350 -0.011 0.000 0.191 61 E C -0.413 176.202 176.600 0.023 0.000 1.041 61 E CA -0.142 56.267 56.400 0.014 0.000 0.883 61 E CB 0.148 29.862 29.700 0.024 0.000 1.024 61 E HN 0.275 nan 8.360 nan 0.000 0.470 62 V N 3.287 123.207 119.914 0.009 0.000 2.572 62 V HA -0.039 4.075 4.120 -0.011 0.000 0.291 62 V C 0.807 176.908 176.094 0.011 0.000 1.039 62 V CA -0.432 61.887 62.300 0.031 0.000 1.055 62 V CB 0.690 32.509 31.823 -0.008 0.000 0.969 62 V HN 0.215 nan 8.190 nan 0.000 0.482 63 N N 8.461 127.194 118.700 0.056 0.000 2.414 63 N HA 0.036 4.769 4.740 -0.011 0.000 0.268 63 N C -1.555 173.953 175.510 -0.003 0.000 1.286 63 N CA -1.086 51.978 53.050 0.022 0.000 0.896 63 N CB 1.364 39.901 38.487 0.084 0.000 1.093 63 N HN 0.393 nan 8.380 nan 0.000 0.480 64 P HA 0.064 nan 4.420 nan 0.000 0.257 64 P C -0.312 176.804 177.300 -0.307 0.000 1.281 64 P CA 0.406 63.294 63.100 -0.354 0.000 0.826 64 P CB -0.073 31.281 31.700 -0.577 0.000 1.237 65 Y N -0.533 119.855 120.300 0.147 0.000 2.467 65 Y HA 0.482 5.025 4.550 -0.011 0.000 0.250 65 Y C 1.494 177.425 175.900 0.053 0.000 1.155 65 Y CA -0.896 57.253 58.100 0.083 0.000 1.249 65 Y CB -0.443 38.043 38.460 0.042 0.000 1.146 65 Y HN -0.075 nan 8.280 nan 0.000 0.524 66 A N 0.624 123.513 122.820 0.115 0.000 2.287 66 A HA 0.381 4.694 4.320 -0.011 0.000 0.273 66 A C 1.413 178.962 177.584 -0.060 0.000 1.091 66 A CA -0.313 51.664 52.037 -0.100 0.000 0.817 66 A CB 0.763 19.475 19.000 -0.480 0.000 1.069 66 A HN 0.199 nan 8.150 nan 0.000 0.492 67 K N -0.505 119.838 120.400 -0.095 0.000 2.242 67 K HA 0.217 4.530 4.320 -0.011 0.000 0.200 67 K C -0.222 176.349 176.600 -0.049 0.000 1.050 67 K CA 0.791 57.049 56.287 -0.048 0.000 0.981 67 K CB -0.118 32.367 32.500 -0.025 0.000 0.795 67 K HN 0.504 nan 8.250 nan 0.000 0.477 68 L N 1.135 122.261 121.223 -0.163 0.000 2.409 68 L HA 0.424 4.758 4.340 -0.011 0.000 0.272 68 L C -1.951 174.714 176.870 -0.342 0.000 0.980 68 L CA -0.732 54.029 54.840 -0.132 0.000 0.826 68 L CB 1.518 43.532 42.059 -0.076 0.000 1.268 68 L HN 0.053 nan 8.230 nan 0.000 0.407 69 Y N 5.756 126.012 120.300 -0.074 0.000 2.345 69 Y HA 0.556 5.099 4.550 -0.011 0.000 0.331 69 Y C -0.146 175.735 175.900 -0.032 0.000 0.959 69 Y CA -0.511 57.558 58.100 -0.051 0.000 1.204 69 Y CB 1.414 39.833 38.460 -0.068 0.000 1.135 69 Y HN 0.393 nan 8.280 nan 0.000 0.477 70 I N 4.957 125.592 120.570 0.108 0.000 2.297 70 I HA 0.288 4.451 4.170 -0.011 0.000 0.291 70 I C -0.752 175.494 176.117 0.214 0.000 1.033 70 I CA -0.775 60.612 61.300 0.146 0.000 1.253 70 I CB 0.731 38.799 38.000 0.113 0.000 1.396 70 I HN 0.242 nan 8.210 nan 0.000 0.476 71 V N 5.296 125.390 119.914 0.300 0.000 2.347 71 V HA 0.272 4.385 4.120 -0.011 0.000 0.280 71 V C 0.255 176.532 176.094 0.306 0.000 1.021 71 V CA -0.264 62.204 62.300 0.281 0.000 0.847 71 V CB 1.278 33.300 31.823 0.331 0.000 0.990 71 V HN 0.733 nan 8.190 nan 0.000 0.444 72 S N 6.776 122.601 115.700 0.210 0.000 2.150 72 S HA 0.635 5.099 4.470 -0.011 0.000 0.171 72 S C -0.481 174.208 174.600 0.148 0.000 1.620 72 S CA -0.340 57.981 58.200 0.201 0.000 1.190 72 S CB 0.045 63.339 63.200 0.156 0.000 1.102 72 S HN 0.522 nan 8.310 nan 0.000 0.464 73 L N 1.555 122.867 121.223 0.148 0.000 2.371 73 L HA 0.635 4.969 4.340 -0.011 0.000 0.262 73 L C 0.548 177.520 176.870 0.170 0.000 1.006 73 L CA -1.067 53.834 54.840 0.102 0.000 0.818 73 L CB 1.505 43.548 42.059 -0.028 0.000 1.354 73 L HN 0.420 nan 8.230 nan 0.000 0.415 74 K N 0.404 120.878 120.400 0.124 0.000 2.188 74 K HA 0.048 4.361 4.320 -0.011 0.000 0.246 74 K C 0.393 177.090 176.600 0.161 0.000 1.026 74 K CA 0.642 56.998 56.287 0.114 0.000 0.871 74 K CB -0.109 32.433 32.500 0.071 0.000 1.042 74 K HN 0.706 nan 8.250 nan 0.000 0.509 75 D N 0.154 120.607 120.400 0.087 0.000 2.084 75 D HA -0.060 4.573 4.640 -0.011 0.000 0.194 75 D C 2.526 178.872 176.300 0.075 0.000 0.990 75 D CA 2.480 56.512 54.000 0.053 0.000 0.826 75 D CB -0.377 40.400 40.800 -0.038 0.000 0.971 75 D HN 0.785 nan 8.370 nan 0.000 0.453 76 S N 0.143 115.869 115.700 0.044 0.000 2.440 76 S HA -0.043 4.421 4.470 -0.011 0.000 0.240 76 S C 1.945 176.568 174.600 0.039 0.000 1.014 76 S CA 1.716 59.935 58.200 0.032 0.000 0.980 76 S CB -0.475 62.738 63.200 0.021 0.000 0.775 76 S HN 0.264 nan 8.310 nan 0.000 0.499 77 A N -0.753 122.100 122.820 0.056 0.000 2.095 77 A HA 0.482 4.796 4.320 -0.011 0.000 0.212 77 A C 1.690 179.270 177.584 -0.006 0.000 1.162 77 A CA 0.214 52.268 52.037 0.028 0.000 0.753 77 A CB -0.331 18.690 19.000 0.034 0.000 0.840 77 A HN 0.409 nan 8.150 nan 0.000 0.468 78 F N 0.930 120.831 119.950 -0.082 0.000 2.000 78 F HA -0.180 4.341 4.527 -0.010 0.000 0.296 78 F C 2.792 178.493 175.800 -0.164 0.000 1.159 78 F CA 1.870 59.782 58.000 -0.146 0.000 1.183 78 F CB -0.656 38.217 39.000 -0.211 0.000 0.959 78 F HN 0.259 nan 8.300 nan 0.000 0.490 79 A N -0.309 122.572 122.820 0.101 0.000 1.869 79 A HA -0.349 3.965 4.320 -0.011 0.000 0.218 79 A C 2.154 179.717 177.584 -0.035 0.000 1.203 79 A CA 2.161 54.196 52.037 -0.003 0.000 0.638 79 A CB -1.397 17.594 19.000 -0.016 0.000 0.831 79 A HN 0.572 nan 8.150 nan 0.000 0.450 80 E N -0.518 119.669 120.200 -0.022 0.000 2.164 80 E HA -0.236 4.108 4.350 -0.011 0.000 0.206 80 E C 1.396 177.961 176.600 -0.058 0.000 1.032 80 E CA 1.822 58.204 56.400 -0.030 0.000 0.832 80 E CB -0.186 29.505 29.700 -0.014 0.000 0.742 80 E HN 0.656 nan 8.360 nan 0.000 0.460 81 L N -0.000 121.168 121.223 -0.091 0.000 2.858 81 L HA 0.092 4.426 4.340 -0.011 0.000 0.251 81 L C 1.858 178.622 176.870 -0.178 0.000 1.149 81 L CA -0.437 54.318 54.840 -0.141 0.000 0.955 81 L CB 0.217 42.174 42.059 -0.170 0.000 1.289 81 L HN 0.158 nan 8.230 nan 0.000 0.542 82 L N 0.494 121.619 121.223 -0.163 0.000 1.989 82 L HA -0.198 4.136 4.340 -0.011 0.000 0.211 82 L C 2.561 179.356 176.870 -0.125 0.000 1.071 82 L CA 2.021 56.757 54.840 -0.172 0.000 0.749 82 L CB -0.496 41.436 42.059 -0.213 0.000 0.890 82 L HN 0.251 nan 8.230 nan 0.000 0.431 83 Q N -0.696 119.035 119.800 -0.115 0.000 2.172 83 Q HA -0.016 4.317 4.340 -0.011 0.000 0.200 83 Q C 2.072 178.024 176.000 -0.080 0.000 0.964 83 Q CA 1.220 56.980 55.803 -0.073 0.000 0.855 83 Q CB -0.481 28.229 28.738 -0.045 0.000 0.918 83 Q HN 0.668 nan 8.270 nan 0.000 0.444 84 G N 0.587 109.325 108.800 -0.104 0.000 2.443 84 G HA2 -0.159 3.794 3.960 -0.011 0.000 0.219 84 G HA3 -0.159 3.794 3.960 -0.011 0.000 0.219 84 G C 1.498 176.298 174.900 -0.168 0.000 1.131 84 G CA 0.252 45.277 45.100 -0.126 0.000 0.775 84 G HN 0.264 nan 8.290 nan 0.000 0.547 85 I N 0.714 121.180 120.570 -0.173 0.000 2.406 85 I HA -0.080 4.084 4.170 -0.011 0.000 0.249 85 I C 2.740 178.732 176.117 -0.209 0.000 1.122 85 I CA 0.961 62.145 61.300 -0.193 0.000 1.431 85 I CB 0.064 37.989 38.000 -0.126 0.000 1.087 85 I HN 0.166 nan 8.210 nan 0.000 0.424 86 V N -2.597 117.248 119.914 -0.116 0.000 3.174 86 V HA 0.105 4.219 4.120 -0.011 0.000 0.254 86 V C 1.085 177.114 176.094 -0.108 0.000 1.120 86 V CA 0.232 62.471 62.300 -0.101 0.000 1.114 86 V CB -0.417 31.431 31.823 0.041 0.000 0.756 86 V HN 0.223 nan 8.190 nan 0.000 0.467 87 E N 0.918 121.062 120.200 -0.093 0.000 2.383 87 E HA 0.391 4.735 4.350 -0.011 0.000 0.264 87 E C 1.185 177.726 176.600 -0.098 0.000 1.050 87 E CA 0.631 56.989 56.400 -0.071 0.000 0.896 87 E CB 0.896 30.566 29.700 -0.050 0.000 0.982 87 E HN 0.710 nan 8.360 nan 0.000 0.424 88 G N 3.179 111.937 108.800 -0.069 0.000 2.168 88 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.257 88 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.257 88 G C 0.047 174.891 174.900 -0.095 0.000 0.997 88 G CA 0.409 45.466 45.100 -0.072 0.000 0.708 88 G HN 0.368 nan 8.290 nan 0.000 0.520 89 K N -0.074 120.267 120.400 -0.097 0.000 2.109 89 K HA 0.488 4.802 4.320 -0.011 0.000 0.243 89 K C 0.984 177.581 176.600 -0.005 0.000 1.006 89 K CA -0.835 55.401 56.287 -0.085 0.000 0.917 89 K CB 0.755 33.155 32.500 -0.167 0.000 1.081 89 K HN 0.350 nan 8.250 nan 0.000 0.468 90 R N 1.279 121.806 120.500 0.044 0.000 2.590 90 R HA -0.016 4.318 4.340 -0.011 0.000 0.274 90 R C 1.423 177.751 176.300 0.046 0.000 1.061 90 R CA -0.204 55.930 56.100 0.056 0.000 1.081 90 R CB 0.382 30.723 30.300 0.069 0.000 0.984 90 R HN 0.567 nan 8.270 nan 0.000 0.448 91 E N 2.526 122.755 120.200 0.048 0.000 2.097 91 E HA -0.265 4.078 4.350 -0.011 0.000 0.196 91 E C 1.241 177.906 176.600 0.108 0.000 1.000 91 E CA 2.017 58.465 56.400 0.080 0.000 0.804 91 E CB 0.172 29.914 29.700 0.070 0.000 0.740 91 E HN 0.708 nan 8.360 nan 0.000 0.454 92 E N 0.101 120.286 120.200 -0.025 0.000 2.502 92 E HA 0.166 4.509 4.350 -0.011 0.000 0.194 92 E C 0.432 176.897 176.600 -0.225 0.000 1.062 92 E CA 0.148 56.396 56.400 -0.254 0.000 0.867 92 E CB 0.064 29.597 29.700 -0.278 0.000 0.888 92 E HN 0.040 nan 8.360 nan 0.000 0.510 93 A N 1.547 124.343 122.820 -0.040 0.000 2.531 93 A HA 0.251 4.564 4.320 -0.011 0.000 0.236 93 A C -0.108 177.490 177.584 0.023 0.000 1.062 93 A CA -0.349 51.708 52.037 0.033 0.000 0.760 93 A CB 0.302 19.409 19.000 0.178 0.000 0.995 93 A HN 0.344 nan 8.150 nan 0.000 0.501 97 H N 0.258 119.749 119.070 0.702 0.000 2.676 97 H HA 0.893 5.442 4.556 -0.011 0.000 0.352 97 H C 0.524 176.138 175.328 0.476 0.000 1.193 97 H CA -0.153 56.273 56.048 0.630 0.000 1.243 97 H CB 2.005 32.211 29.762 0.739 0.000 1.751 97 H HN 0.965 nan 8.280 nan 0.000 0.567 98 T N -2.141 112.785 114.554 0.620 0.000 3.182 98 T HA 0.592 4.935 4.350 -0.011 0.000 0.277 98 T C 0.510 175.481 174.700 0.451 0.000 1.013 98 T CA -0.150 62.243 62.100 0.489 0.000 0.900 98 T CB -0.502 68.594 68.868 0.379 0.000 1.098 98 T HN 0.812 nan 8.240 nan 0.000 0.543 99 A N 0.558 123.666 122.820 0.480 0.000 2.331 99 A HA 0.744 5.057 4.320 -0.011 0.000 0.283 99 A C 1.596 179.026 177.584 -0.258 0.000 1.142 99 A CA -0.203 51.900 52.037 0.111 0.000 0.812 99 A CB 0.462 19.472 19.000 0.015 0.000 1.074 99 A HN 0.357 nan 8.150 nan 0.000 0.497 100 G N 0.485 108.843 108.800 -0.737 0.000 2.422 100 G HA2 -0.009 3.945 3.960 -0.011 0.000 0.218 100 G HA3 -0.009 3.945 3.960 -0.011 0.000 0.218 100 G C 0.971 175.637 174.900 -0.390 0.000 1.140 100 G CA 1.311 45.709 45.100 -1.170 0.000 0.775 100 G HN 0.671 nan 8.290 nan 0.000 0.545 101 S N -0.152 115.469 115.700 -0.132 0.000 2.664 101 S HA 0.427 4.890 4.470 -0.011 0.000 0.245 101 S C 0.057 174.615 174.600 -0.070 0.000 1.019 101 S CA -0.451 57.753 58.200 0.006 0.000 0.996 101 S CB 0.240 63.534 63.200 0.158 0.000 0.878 101 S HN 0.198 nan 8.310 nan 0.000 0.493 102 I N 3.718 124.219 120.570 -0.115 0.000 2.354 102 I HA 0.358 4.522 4.170 -0.011 0.000 0.292 102 I C -2.172 173.913 176.117 -0.053 0.000 0.989 102 I CA -2.474 58.696 61.300 -0.217 0.000 1.188 102 I CB 1.840 39.496 38.000 -0.572 0.000 1.342 102 I HN 0.012 nan 8.210 nan 0.000 0.457 106 V N -1.576 118.239 119.914 -0.165 0.000 2.317 106 V HA -0.144 3.970 4.120 -0.011 0.000 0.251 106 V C 1.750 177.709 176.094 -0.226 0.000 1.065 106 V CA 1.912 64.010 62.300 -0.337 0.000 1.049 106 V CB -1.279 30.101 31.823 -0.738 0.000 0.651 106 V HN 0.380 nan 8.190 nan 0.000 0.450 107 W N 1.916 123.145 121.300 -0.119 0.000 2.519 107 W HA 0.150 4.803 4.660 -0.011 0.000 0.266 107 W C 1.430 177.659 176.519 -0.483 0.000 1.253 107 W CA 0.315 57.511 57.345 -0.249 0.000 1.274 107 W CB -0.127 29.057 29.460 -0.460 0.000 1.114 107 W HN 0.527 nan 8.180 nan 0.000 0.596 108 E N 0.586 120.554 120.200 -0.387 0.000 2.376 108 E HA 0.323 4.666 4.350 -0.011 0.000 0.266 108 E C 1.279 177.750 176.600 -0.216 0.000 1.009 108 E CA 0.644 56.840 56.400 -0.340 0.000 0.902 108 E CB 0.771 30.408 29.700 -0.106 0.000 0.972 108 E HN 0.173 nan 8.360 nan 0.000 0.439 109 G N 3.554 112.270 108.800 -0.139 0.000 2.284 109 G HA2 -0.365 3.589 3.960 -0.011 0.000 0.247 109 G HA3 -0.365 3.589 3.960 -0.011 0.000 0.247 109 G C 0.686 175.444 174.900 -0.235 0.000 1.012 109 G CA 0.560 45.537 45.100 -0.205 0.000 0.618 109 G HN 0.783 nan 8.290 nan 0.000 0.521 110 H N -0.327 118.758 119.070 0.026 0.000 2.451 110 H HA 0.484 5.034 4.556 -0.011 0.000 0.294 110 H C 1.121 176.505 175.328 0.094 0.000 1.028 110 H CA 1.244 57.335 56.048 0.072 0.000 1.349 110 H CB 0.617 30.453 29.762 0.124 0.000 1.444 110 H HN 0.837 nan 8.280 nan 0.000 0.538 111 V N -2.041 118.008 119.914 0.224 0.000 2.971 111 V HA 0.261 4.375 4.120 -0.011 0.000 0.309 111 V C -2.144 174.071 176.094 0.203 0.000 1.130 111 V CA -1.830 60.578 62.300 0.181 0.000 0.964 111 V CB 2.626 34.540 31.823 0.152 0.000 1.029 111 V HN -0.099 nan 8.190 nan 0.000 0.427 112 P HA 0.015 nan 4.420 nan 0.000 0.221 112 P C 0.083 177.162 177.300 -0.367 0.000 1.150 112 P CA 1.219 64.251 63.100 -0.114 0.000 0.800 112 P CB 0.038 31.627 31.700 -0.186 0.000 0.787 113 H N -0.715 118.400 119.070 0.075 0.000 2.609 113 H HA 0.404 4.953 4.556 -0.011 0.000 0.344 113 H C -0.568 174.748 175.328 -0.021 0.000 1.040 113 H CA -0.486 55.524 56.048 -0.062 0.000 1.216 113 H CB 1.598 31.304 29.762 -0.093 0.000 1.529 113 H HN 0.095 nan 8.280 nan 0.000 0.519 114 Y N 0.143 120.423 120.300 -0.033 0.000 2.713 114 Y HA 0.668 5.211 4.550 -0.011 0.000 0.335 114 Y C -0.510 175.356 175.900 -0.057 0.000 1.222 114 Y CA -0.888 57.090 58.100 -0.204 0.000 1.061 114 Y CB 1.204 39.526 38.460 -0.230 0.000 1.314 114 Y HN 0.880 nan 8.280 nan 0.000 0.453 115 G N -0.192 108.701 108.800 0.155 0.000 2.340 115 G HA2 0.502 4.455 3.960 -0.011 0.000 0.299 115 G HA3 0.502 4.455 3.960 -0.011 0.000 0.299 115 G C -2.558 172.449 174.900 0.178 0.000 1.291 115 G CA -0.481 44.730 45.100 0.185 0.000 0.841 115 G HN 0.919 nan 8.290 nan 0.000 0.500 116 V N 0.155 120.164 119.914 0.159 0.000 2.588 116 V HA 0.687 4.801 4.120 -0.011 0.000 0.304 116 V C -1.380 174.923 176.094 0.348 0.000 1.042 116 V CA -0.506 61.845 62.300 0.085 0.000 0.877 116 V CB 1.778 33.611 31.823 0.018 0.000 0.996 116 V HN 0.719 nan 8.190 nan 0.000 0.425 117 F N 5.946 126.021 119.950 0.209 0.000 2.564 117 F HA 0.480 5.001 4.527 -0.010 0.000 0.361 117 F C -1.026 175.033 175.800 0.432 0.000 1.161 117 F CA -0.978 57.222 58.000 0.333 0.000 1.198 117 F CB 0.764 39.920 39.000 0.260 0.000 1.424 117 F HN 0.532 nan 8.300 nan 0.000 0.517 118 Y N 7.897 128.314 120.300 0.196 0.000 2.593 118 Y HA 0.550 5.093 4.550 -0.011 0.000 0.331 118 Y C -2.657 173.138 175.900 -0.175 0.000 0.986 118 Y CA -3.413 54.739 58.100 0.088 0.000 1.262 118 Y CB 0.426 39.012 38.460 0.210 0.000 1.098 118 Y HN 0.293 nan 8.280 nan 0.000 0.506 122 T N 2.105 116.316 114.554 -0.572 0.000 2.794 122 T HA 0.674 5.018 4.350 -0.011 0.000 0.296 122 T C -1.048 173.360 174.700 -0.487 0.000 0.949 122 T CA 0.213 62.094 62.100 -0.365 0.000 1.101 122 T CB -0.189 68.580 68.868 -0.165 0.000 0.905 122 T HN 0.279 nan 8.240 nan 0.000 0.516 123 F N 2.682 122.619 119.950 -0.021 0.000 2.532 123 F HA 0.655 5.175 4.527 -0.010 0.000 0.321 123 F C 0.529 176.340 175.800 0.018 0.000 1.089 123 F CA -0.745 57.252 58.000 -0.005 0.000 0.926 123 F CB 2.496 41.500 39.000 0.006 0.000 1.168 123 F HN 0.461 nan 8.300 nan 0.000 0.459 124 S N 1.288 117.128 115.700 0.233 0.000 2.546 124 S HA 0.331 4.795 4.470 -0.011 0.000 0.274 124 S C 0.504 175.182 174.600 0.129 0.000 1.121 124 S CA -1.001 57.284 58.200 0.142 0.000 0.887 124 S CB 2.391 65.647 63.200 0.094 0.000 1.094 124 S HN 0.612 nan 8.310 nan 0.000 0.474 125 K N 0.893 121.345 120.400 0.087 0.000 2.057 125 K HA -0.039 4.274 4.320 -0.011 0.000 0.207 125 K C 0.895 177.531 176.600 0.060 0.000 1.049 125 K CA 1.045 57.369 56.287 0.062 0.000 0.931 125 K CB 0.028 32.548 32.500 0.033 0.000 0.714 125 K HN 0.419 nan 8.250 nan 0.000 0.440 126 Q N 0.757 120.591 119.800 0.055 0.000 2.282 126 Q HA 0.034 4.367 4.340 -0.011 0.000 0.205 126 Q C -0.343 175.693 176.000 0.060 0.000 0.915 126 Q CA 0.257 56.090 55.803 0.049 0.000 0.949 126 Q CB 0.511 29.271 28.738 0.037 0.000 1.035 126 Q HN 0.048 nan 8.270 nan 0.000 0.484 127 R N 0.907 121.455 120.500 0.079 0.000 2.514 127 R HA 0.198 4.532 4.340 -0.011 0.000 0.296 127 R C -0.917 175.450 176.300 0.112 0.000 1.012 127 R CA -0.115 56.035 56.100 0.084 0.000 0.897 127 R CB 0.912 31.258 30.300 0.076 0.000 1.184 127 R HN -0.225 nan 8.270 nan 0.000 0.440 128 E N 3.377 123.639 120.200 0.103 0.000 2.313 128 E HA 0.293 4.636 4.350 -0.011 0.000 0.276 128 E C -0.370 176.306 176.600 0.126 0.000 1.031 128 E CA -0.400 56.077 56.400 0.128 0.000 0.857 128 E CB 1.705 31.469 29.700 0.106 0.000 1.040 128 E HN 0.477 nan 8.360 nan 0.000 0.408 129 V N -0.728 119.291 119.914 0.174 0.000 2.789 129 V HA 0.351 4.464 4.120 -0.011 0.000 0.311 129 V C -0.246 175.946 176.094 0.164 0.000 1.073 129 V CA -1.247 61.122 62.300 0.116 0.000 0.921 129 V CB 2.156 33.994 31.823 0.026 0.000 1.009 129 V HN 0.348 nan 8.190 nan 0.000 0.426 130 D N 2.216 122.671 120.400 0.091 0.000 2.342 130 D HA 0.273 4.906 4.640 -0.011 0.000 0.260 130 D C 0.605 176.962 176.300 0.096 0.000 1.278 130 D CA -0.075 53.996 54.000 0.120 0.000 0.910 130 D CB 0.419 41.260 40.800 0.068 0.000 1.079 130 D HN 0.521 nan 8.370 nan 0.000 0.496 131 F N 2.608 122.605 119.950 0.078 0.000 2.307 131 F HA -0.149 4.372 4.527 -0.010 0.000 0.301 131 F C 2.265 178.101 175.800 0.060 0.000 1.076 131 F CA 0.764 58.818 58.000 0.090 0.000 1.383 131 F CB 0.131 39.206 39.000 0.125 0.000 1.055 131 F HN 0.334 nan 8.300 nan 0.000 0.526 132 K N 0.061 120.570 120.400 0.182 0.000 2.113 132 K HA -0.176 4.138 4.320 -0.011 0.000 0.208 132 K C 1.345 177.970 176.600 0.041 0.000 1.047 132 K CA 1.264 57.610 56.287 0.098 0.000 0.928 132 K CB -0.323 32.219 32.500 0.070 0.000 0.716 132 K HN 0.277 nan 8.250 nan 0.000 0.446 133 E N 0.277 120.483 120.200 0.010 0.000 2.465 133 E HA 0.162 4.506 4.350 -0.011 0.000 0.195 133 E C 0.118 176.676 176.600 -0.071 0.000 1.028 133 E CA -0.143 56.245 56.400 -0.020 0.000 0.899 133 E CB 0.220 29.916 29.700 -0.005 0.000 1.032 133 E HN 0.272 nan 8.360 nan 0.000 0.468 134 I N 3.314 123.815 120.570 -0.116 0.000 2.379 134 I HA 0.097 4.260 4.170 -0.011 0.000 0.290 134 I C -2.177 173.833 176.117 -0.179 0.000 1.063 134 I CA -1.948 59.220 61.300 -0.220 0.000 1.351 134 I CB 0.529 38.259 38.000 -0.449 0.000 1.410 134 I HN -0.335 nan 8.210 nan 0.000 0.505 135 P HA -0.009 nan 4.420 nan 0.000 0.262 135 P C -0.819 176.173 177.300 -0.514 0.000 1.199 135 P CA 0.338 63.277 63.100 -0.269 0.000 0.763 135 P CB 0.059 31.719 31.700 -0.066 0.000 0.790 136 F N 4.683 124.226 119.950 -0.678 0.000 2.403 136 F HA 0.443 4.963 4.527 -0.011 0.000 0.355 136 F C -0.480 174.974 175.800 -0.576 0.000 1.119 136 F CA -0.674 57.008 58.000 -0.531 0.000 1.007 136 F CB 0.419 39.180 39.000 -0.399 0.000 1.194 136 F HN 0.139 nan 8.300 nan 0.000 0.443 137 F N 5.803 125.907 119.950 0.257 0.000 2.420 137 F HA 0.547 5.068 4.527 -0.011 0.000 0.342 137 F C -0.288 175.700 175.800 0.312 0.000 1.113 137 F CA -0.900 57.288 58.000 0.313 0.000 1.059 137 F CB 0.929 40.144 39.000 0.358 0.000 1.128 137 F HN 0.035 nan 8.300 nan 0.000 0.475 138 I N 2.478 123.293 120.570 0.408 0.000 2.465 138 I HA 0.390 4.554 4.170 -0.011 0.000 0.291 138 I C -0.491 175.790 176.117 0.272 0.000 1.014 138 I CA -1.029 60.465 61.300 0.322 0.000 1.093 138 I CB 1.638 39.778 38.000 0.233 0.000 1.267 138 I HN 0.673 nan 8.210 nan 0.000 0.431 139 E N 3.448 123.795 120.200 0.245 0.000 2.340 139 E HA 0.856 5.200 4.350 -0.011 0.000 0.273 139 E C -1.602 175.093 176.600 0.158 0.000 0.891 139 E CA -0.680 55.832 56.400 0.187 0.000 0.757 139 E CB 3.233 33.044 29.700 0.184 0.000 1.231 139 E HN 0.776 nan 8.360 nan 0.000 0.439 140 A N 0.955 123.834 122.820 0.099 0.000 2.609 140 A HA 0.382 4.696 4.320 -0.011 0.000 0.291 140 A C 0.345 177.872 177.584 -0.096 0.000 1.096 140 A CA -0.116 51.930 52.037 0.016 0.000 0.684 140 A CB 1.204 20.221 19.000 0.030 0.000 1.282 140 A HN 0.640 nan 8.150 nan 0.000 0.412 141 S N -0.076 115.412 115.700 -0.354 0.000 2.469 141 S HA 0.147 4.611 4.470 -0.011 0.000 0.238 141 S C 0.792 175.257 174.600 -0.225 0.000 0.998 141 S CA 1.183 59.071 58.200 -0.521 0.000 0.957 141 S CB -0.720 61.785 63.200 -1.159 0.000 0.764 141 S HN 2.152 nan 8.310 nan 0.000 0.514 142 S N -0.964 114.667 115.700 -0.116 0.000 2.596 142 S HA 0.470 4.934 4.470 -0.011 0.000 0.270 142 S C 0.569 175.172 174.600 0.005 0.000 1.155 142 S CA -0.238 57.939 58.200 -0.038 0.000 0.827 142 S CB 0.984 64.175 63.200 -0.016 0.000 1.130 142 S HN 0.094 nan 8.310 nan 0.000 0.467 143 T N 0.996 115.562 114.554 0.019 0.000 2.759 143 T HA -0.084 4.260 4.350 -0.011 0.000 0.269 143 T C 1.213 175.940 174.700 0.045 0.000 1.042 143 T CA 2.005 64.126 62.100 0.035 0.000 1.140 143 T CB -0.576 68.311 68.868 0.032 0.000 0.864 143 T HN 0.706 nan 8.240 nan 0.000 0.455 144 E N 1.366 121.589 120.200 0.039 0.000 2.107 144 E HA -0.052 4.292 4.350 -0.011 0.000 0.191 144 E C 2.117 178.755 176.600 0.063 0.000 0.982 144 E CA 0.869 57.294 56.400 0.042 0.000 0.809 144 E CB -0.297 29.413 29.700 0.017 0.000 0.756 144 E HN 0.455 nan 8.360 nan 0.000 0.459 145 D N 0.329 120.762 120.400 0.054 0.000 2.117 145 D HA -0.087 4.547 4.640 -0.011 0.000 0.198 145 D C 1.855 178.237 176.300 0.136 0.000 0.982 145 D CA 1.367 55.415 54.000 0.080 0.000 0.828 145 D CB -0.127 40.698 40.800 0.041 0.000 0.967 145 D HN 0.195 nan 8.370 nan 0.000 0.464 146 A N 1.371 124.248 122.820 0.096 0.000 1.902 146 A HA -0.059 4.254 4.320 -0.011 0.000 0.217 146 A C 2.355 180.002 177.584 0.106 0.000 1.181 146 A CA 2.096 54.196 52.037 0.105 0.000 0.623 146 A CB -0.619 18.433 19.000 0.088 0.000 0.818 146 A HN 0.235 nan 8.150 nan 0.000 0.443 147 A N -1.145 121.735 122.820 0.101 0.000 1.902 147 A HA -0.056 4.258 4.320 -0.011 0.000 0.217 147 A C 2.035 179.685 177.584 0.111 0.000 1.181 147 A CA 1.645 53.736 52.037 0.089 0.000 0.623 147 A CB -0.730 18.318 19.000 0.080 0.000 0.818 147 A HN 0.654 nan 8.150 nan 0.000 0.443 148 F N 0.667 120.613 119.950 -0.008 0.000 2.069 148 F HA -0.172 4.348 4.527 -0.011 0.000 0.298 148 F C 1.969 177.756 175.800 -0.021 0.000 1.113 148 F CA 1.869 59.856 58.000 -0.021 0.000 1.214 148 F CB -0.413 38.559 39.000 -0.047 0.000 0.978 148 F HN 0.148 nan 8.300 nan 0.000 0.474 149 L N 0.045 121.255 121.223 -0.021 0.000 2.012 149 L HA -0.264 4.070 4.340 -0.011 0.000 0.210 149 L C 2.451 179.323 176.870 0.003 0.000 1.073 149 L CA 1.786 56.587 54.840 -0.066 0.000 0.748 149 L CB -0.758 41.384 42.059 0.137 0.000 0.891 149 L HN 0.087 nan 8.230 nan 0.000 0.431 150 K N -0.045 120.356 120.400 0.001 0.000 2.097 150 K HA -0.147 4.167 4.320 -0.011 0.000 0.206 150 K C 2.220 178.751 176.600 -0.114 0.000 1.049 150 K CA 1.318 57.572 56.287 -0.056 0.000 0.933 150 K CB -0.265 32.224 32.500 -0.018 0.000 0.717 150 K HN 0.306 nan 8.250 nan 0.000 0.442 151 A N 1.304 124.057 122.820 -0.112 0.000 1.898 151 A HA -0.128 4.185 4.320 -0.011 0.000 0.216 151 A C 2.102 179.607 177.584 -0.132 0.000 1.181 151 A CA 1.192 53.163 52.037 -0.110 0.000 0.620 151 A CB -0.512 18.436 19.000 -0.088 0.000 0.819 151 A HN 0.155 nan 8.150 nan 0.000 0.442 152 I N -0.216 120.216 120.570 -0.230 0.000 2.142 152 I HA -0.284 3.879 4.170 -0.011 0.000 0.240 152 I C 2.992 178.974 176.117 -0.224 0.000 1.078 152 I CA 1.181 62.347 61.300 -0.223 0.000 1.343 152 I CB -0.408 37.322 38.000 -0.449 0.000 1.046 152 I HN 0.348 nan 8.210 nan 0.000 0.405 153 A N 0.037 122.680 122.820 -0.295 0.000 1.933 153 A HA -0.192 4.122 4.320 -0.011 0.000 0.218 153 A C 2.427 179.730 177.584 -0.468 0.000 1.175 153 A CA 2.118 53.704 52.037 -0.751 0.000 0.628 153 A CB -0.694 17.538 19.000 -1.281 0.000 0.814 153 A HN 0.410 nan 8.150 nan 0.000 0.444 154 S N -0.276 115.263 115.700 -0.268 0.000 2.447 154 S HA -0.122 4.342 4.470 -0.011 0.000 0.233 154 S C 2.055 176.602 174.600 -0.087 0.000 1.006 154 S CA 1.640 59.743 58.200 -0.160 0.000 0.957 154 S CB -0.577 62.553 63.200 -0.117 0.000 0.773 154 S HN 0.916 nan 8.310 nan 0.000 0.507 155 T N 0.060 114.582 114.554 -0.054 0.000 3.035 155 T HA 0.149 4.493 4.350 -0.011 0.000 0.268 155 T C 1.467 176.177 174.700 0.017 0.000 1.109 155 T CA 0.655 62.767 62.100 0.020 0.000 1.119 155 T CB -0.297 68.659 68.868 0.146 0.000 0.900 155 T HN 0.328 nan 8.240 nan 0.000 0.503 156 L N -0.113 121.095 121.223 -0.025 0.000 2.362 156 L HA 0.378 4.712 4.340 -0.011 0.000 0.204 156 L C 1.359 178.313 176.870 0.140 0.000 1.060 156 L CA -0.003 54.865 54.840 0.047 0.000 0.827 156 L CB 0.021 42.091 42.059 0.019 0.000 1.027 156 L HN 0.206 nan 8.230 nan 0.000 0.474 157 S N -0.476 115.270 115.700 0.077 0.000 2.513 157 S HA 0.338 4.801 4.470 -0.011 0.000 0.299 157 S C 0.259 174.838 174.600 -0.036 0.000 1.087 157 S CA -0.696 57.553 58.200 0.082 0.000 1.012 157 S CB 1.167 64.473 63.200 0.177 0.000 1.044 157 S HN 0.101 nan 8.310 nan 0.000 0.485 158 N N 2.677 121.354 118.700 -0.037 0.000 2.398 158 N HA 0.121 4.854 4.740 -0.011 0.000 0.188 158 N C -0.228 175.190 175.510 -0.154 0.000 1.122 158 N CA 0.309 53.314 53.050 -0.075 0.000 0.866 158 N CB 0.084 38.551 38.487 -0.034 0.000 0.970 158 N HN 0.512 nan 8.380 nan 0.000 0.462 159 R N 0.718 121.081 120.500 -0.228 0.000 2.868 159 R HA 0.331 4.664 4.340 -0.011 0.000 0.289 159 R C -0.934 174.857 176.300 -0.848 0.000 1.443 159 R CA -0.215 55.594 56.100 -0.484 0.000 1.651 159 R CB 1.069 31.233 30.300 -0.226 0.000 1.242 159 R HN -0.177 nan 8.270 nan 0.000 0.621 160 V N 2.679 122.115 119.914 -0.796 0.000 2.370 160 V HA 0.391 4.504 4.120 -0.011 0.000 0.279 160 V C -0.798 174.912 176.094 -0.639 0.000 1.029 160 V CA -0.571 61.375 62.300 -0.590 0.000 0.870 160 V CB 0.752 32.373 31.823 -0.335 0.000 0.984 160 V HN 0.350 nan 8.190 nan 0.000 0.451 161 Y N 1.447 121.683 120.300 -0.107 0.000 2.462 161 Y HA 0.453 4.997 4.550 -0.010 0.000 0.346 161 Y C 0.220 176.196 175.900 0.127 0.000 0.976 161 Y CA -1.496 56.610 58.100 0.010 0.000 1.044 161 Y CB 1.378 39.860 38.460 0.037 0.000 1.230 161 Y HN 0.545 nan 8.280 nan 0.000 0.455 162 D N 2.212 122.796 120.400 0.306 0.000 2.312 162 D HA 0.535 5.168 4.640 -0.011 0.000 0.252 162 D C -0.613 175.869 176.300 0.303 0.000 1.150 162 D CA 0.314 54.468 54.000 0.257 0.000 0.870 162 D CB 1.471 42.377 40.800 0.177 0.000 1.153 162 D HN 0.652 nan 8.370 nan 0.000 0.457 163 A N 2.540 125.545 122.820 0.310 0.000 2.520 163 A HA 0.450 4.763 4.320 -0.011 0.000 0.298 163 A C -0.745 176.942 177.584 0.171 0.000 1.051 163 A CA -0.948 51.235 52.037 0.244 0.000 0.690 163 A CB 1.584 20.760 19.000 0.293 0.000 1.281 163 A HN 0.499 nan 8.150 nan 0.000 0.402 164 D N 0.727 121.193 120.400 0.109 0.000 2.451 164 D HA 0.407 5.040 4.640 -0.011 0.000 0.259 164 D C 0.985 177.324 176.300 0.065 0.000 1.201 164 D CA 0.068 54.124 54.000 0.092 0.000 1.028 164 D CB 0.372 41.217 40.800 0.075 0.000 1.095 164 D HN 0.146 nan 8.370 nan 0.000 0.539 165 S N -1.127 114.612 115.700 0.065 0.000 2.399 165 S HA -0.175 4.288 4.470 -0.011 0.000 0.231 165 S C 1.516 176.121 174.600 0.008 0.000 1.022 165 S CA 1.263 59.489 58.200 0.044 0.000 0.983 165 S CB -0.329 62.907 63.200 0.061 0.000 0.803 165 S HN 0.670 nan 8.310 nan 0.000 0.480 166 E N 1.141 121.348 120.200 0.012 0.000 2.028 166 E HA -0.176 4.168 4.350 -0.011 0.000 0.190 166 E C 2.074 178.663 176.600 -0.019 0.000 0.984 166 E CA 1.004 57.403 56.400 -0.002 0.000 0.800 166 E CB -0.138 29.565 29.700 0.006 0.000 0.758 166 E HN 0.505 nan 8.360 nan 0.000 0.448 167 Q N 0.122 119.911 119.800 -0.018 0.000 2.135 167 Q HA -0.214 4.120 4.340 -0.011 0.000 0.204 167 Q C 2.320 178.259 176.000 -0.102 0.000 0.981 167 Q CA 1.706 57.480 55.803 -0.049 0.000 0.856 167 Q CB -0.189 28.529 28.738 -0.033 0.000 0.902 167 Q HN 0.176 nan 8.270 nan 0.000 0.425 168 R N 0.842 121.282 120.500 -0.100 0.000 2.090 168 R HA -0.085 4.249 4.340 -0.011 0.000 0.228 168 R C 2.030 178.260 176.300 -0.116 0.000 1.110 168 R CA 0.977 56.977 56.100 -0.166 0.000 0.973 168 R CB 0.121 30.341 30.300 -0.133 0.000 0.869 168 R HN 0.044 nan 8.270 nan 0.000 0.440 169 K N -0.013 120.348 120.400 -0.066 0.000 2.032 169 K HA -0.109 4.204 4.320 -0.011 0.000 0.209 169 K C 2.102 178.694 176.600 -0.014 0.000 1.048 169 K CA 1.866 58.140 56.287 -0.023 0.000 0.927 169 K CB -0.095 32.392 32.500 -0.022 0.000 0.712 169 K HN 0.124 nan 8.250 nan 0.000 0.441 170 S N 1.445 117.124 115.700 -0.034 0.000 2.359 170 S HA -0.140 4.323 4.470 -0.011 0.000 0.224 170 S C 1.969 176.551 174.600 -0.029 0.000 1.035 170 S CA 1.208 59.388 58.200 -0.033 0.000 1.018 170 S CB -0.223 62.951 63.200 -0.044 0.000 0.876 170 S HN 0.209 nan 8.310 nan 0.000 0.448 171 L N 0.292 121.481 121.223 -0.057 0.000 2.056 171 L HA -0.143 4.190 4.340 -0.011 0.000 0.207 171 L C 2.491 179.404 176.870 0.071 0.000 1.078 171 L CA 1.571 56.382 54.840 -0.048 0.000 0.749 171 L CB -0.650 41.285 42.059 -0.206 0.000 0.901 171 L HN 0.491 nan 8.230 nan 0.000 0.433 172 H N -0.119 118.937 119.070 -0.024 0.000 2.387 172 H HA -0.216 4.334 4.556 -0.010 0.000 0.299 172 H C 2.285 177.606 175.328 -0.012 0.000 1.090 172 H CA 1.508 57.565 56.048 0.014 0.000 1.332 172 H CB 0.299 30.036 29.762 -0.042 0.000 1.386 172 H HN 0.201 nan 8.280 nan 0.000 0.516 173 L N 1.166 122.346 121.223 -0.072 0.000 2.017 173 L HA -0.109 4.225 4.340 -0.011 0.000 0.208 173 L C 2.636 179.536 176.870 0.050 0.000 1.073 173 L CA 1.999 56.785 54.840 -0.090 0.000 0.745 173 L CB -0.944 41.108 42.059 -0.012 0.000 0.894 173 L HN 0.300 nan 8.230 nan 0.000 0.432 174 A N -0.450 122.407 122.820 0.062 0.000 1.933 174 A HA -0.096 4.217 4.320 -0.011 0.000 0.218 174 A C 2.422 180.055 177.584 0.083 0.000 1.175 174 A CA 1.748 53.836 52.037 0.084 0.000 0.628 174 A CB -1.154 17.853 19.000 0.010 0.000 0.814 174 A HN 0.615 nan 8.150 nan 0.000 0.444 175 A N -0.710 122.139 122.820 0.048 0.000 2.015 175 A HA 0.101 4.415 4.320 -0.011 0.000 0.219 175 A C 2.157 179.697 177.584 -0.073 0.000 1.163 175 A CA 1.488 53.545 52.037 0.034 0.000 0.646 175 A CB -0.654 18.424 19.000 0.131 0.000 0.806 175 A HN 0.340 nan 8.150 nan 0.000 0.448 176 V N -1.131 118.658 119.914 -0.209 0.000 2.358 176 V HA -0.233 3.880 4.120 -0.011 0.000 0.246 176 V C 2.262 177.849 176.094 -0.845 0.000 1.047 176 V CA 1.992 63.961 62.300 -0.552 0.000 1.035 176 V CB -0.992 30.376 31.823 -0.759 0.000 0.658 176 V HN 0.574 nan 8.190 nan 0.000 0.452 177 F N 0.774 120.376 119.950 -0.580 0.000 2.069 177 F HA -0.209 4.312 4.527 -0.009 0.000 0.298 177 F C 2.679 178.389 175.800 -0.149 0.000 1.113 177 F CA 2.222 60.038 58.000 -0.307 0.000 1.214 177 F CB -1.223 37.734 39.000 -0.072 0.000 0.978 177 F HN 0.058 nan 8.300 nan 0.000 0.474 178 T N -1.258 113.342 114.554 0.077 0.000 2.746 178 T HA -0.189 4.154 4.350 -0.011 0.000 0.267 178 T C 1.964 176.657 174.700 -0.013 0.000 1.039 178 T CA 1.630 63.754 62.100 0.040 0.000 1.142 178 T CB -0.590 68.293 68.868 0.024 0.000 0.866 178 T HN 0.332 nan 8.240 nan 0.000 0.444 179 C N 0.375 119.635 119.300 -0.066 0.000 2.393 179 C HA 0.220 4.673 4.460 -0.011 0.000 0.332 179 C C 2.604 177.541 174.990 -0.089 0.000 1.423 179 C CA -0.367 58.609 59.018 -0.070 0.000 2.097 179 C CB -0.994 26.705 27.740 -0.068 0.000 2.274 179 C HN 0.605 nan 8.230 nan 0.000 0.570 180 N N 0.882 119.493 118.700 -0.149 0.000 2.109 180 N HA -0.071 4.663 4.740 -0.011 0.000 0.188 180 N C 1.371 176.917 175.510 0.060 0.000 1.034 180 N CA 1.336 54.324 53.050 -0.103 0.000 0.846 180 N CB -0.195 38.153 38.487 -0.232 0.000 1.010 180 N HN 0.281 nan 8.380 nan 0.000 0.425 181 F N 1.453 121.335 119.950 -0.115 0.000 2.259 181 F HA -0.017 4.503 4.527 -0.012 0.000 0.298 181 F C 2.596 178.349 175.800 -0.078 0.000 1.088 181 F CA 0.702 58.649 58.000 -0.088 0.000 1.358 181 F CB -1.332 37.589 39.000 -0.132 0.000 1.040 181 F HN -0.034 nan 8.300 nan 0.000 0.505 182 T N -0.110 114.469 114.554 0.041 0.000 2.674 182 T HA -0.239 4.105 4.350 -0.011 0.000 0.265 182 T C 1.853 176.219 174.700 -0.557 0.000 1.039 182 T CA 1.799 63.780 62.100 -0.198 0.000 1.150 182 T CB -0.532 68.230 68.868 -0.177 0.000 0.864 182 T HN 0.207 nan 8.240 nan 0.000 0.427 183 N N 0.000 118.461 118.700 -0.399 0.000 2.166 183 N HA -0.116 4.617 4.740 -0.011 0.000 0.186 183 N C 0.891 176.314 175.510 -0.146 0.000 1.019 183 N CA 0.846 53.678 53.050 -0.365 0.000 0.856 183 N CB -0.184 38.266 38.487 -0.062 0.000 0.993 183 N HN 0.476 nan 8.380 nan 0.000 0.426 187 A N 1.096 123.907 122.820 -0.016 0.000 1.898 187 A HA -0.053 4.260 4.320 -0.011 0.000 0.216 187 A C 2.055 179.562 177.584 -0.127 0.000 1.181 187 A CA 1.903 53.865 52.037 -0.124 0.000 0.620 187 A CB -0.838 18.109 19.000 -0.088 0.000 0.819 187 A HN 0.361 nan 8.150 nan 0.000 0.442 188 L N -0.808 120.295 121.223 -0.200 0.000 2.027 188 L HA -0.182 4.151 4.340 -0.011 0.000 0.206 188 L C 3.151 180.016 176.870 -0.007 0.000 1.074 188 L CA 1.060 55.816 54.840 -0.140 0.000 0.745 188 L CB -0.704 41.236 42.059 -0.199 0.000 0.898 188 L HN 0.434 nan 8.230 nan 0.000 0.433 189 A N 0.321 123.177 122.820 0.059 0.000 1.892 189 A HA -0.279 4.034 4.320 -0.011 0.000 0.218 189 A C 2.541 180.228 177.584 0.171 0.000 1.188 189 A CA 2.173 54.290 52.037 0.132 0.000 0.631 189 A CB -0.874 18.254 19.000 0.214 0.000 0.822 189 A HN 0.435 nan 8.150 nan 0.000 0.447 190 A N -0.512 122.422 122.820 0.191 0.000 1.908 190 A HA -0.215 4.099 4.320 -0.011 0.000 0.218 190 A C 1.935 179.572 177.584 0.089 0.000 1.181 190 A CA 1.790 53.927 52.037 0.167 0.000 0.627 190 A CB -0.611 18.340 19.000 -0.082 0.000 0.818 190 A HN 0.665 nan 8.150 nan 0.000 0.445 191 E N -0.384 119.839 120.200 0.038 0.000 2.085 191 E HA -0.180 4.164 4.350 -0.011 0.000 0.194 191 E C 1.988 178.625 176.600 0.061 0.000 0.994 191 E CA 1.266 57.684 56.400 0.031 0.000 0.801 191 E CB -0.287 29.417 29.700 0.006 0.000 0.743 191 E HN 0.642 nan 8.360 nan 0.000 0.453 192 L N 0.473 121.745 121.223 0.083 0.000 2.027 192 L HA -0.203 4.131 4.340 -0.011 0.000 0.206 192 L C 2.473 179.467 176.870 0.207 0.000 1.074 192 L CA 0.900 55.822 54.840 0.136 0.000 0.745 192 L CB -0.321 41.797 42.059 0.098 0.000 0.898 192 L HN 0.159 nan 8.230 nan 0.000 0.433 193 L N -0.243 121.074 121.223 0.158 0.000 2.083 193 L HA -0.255 4.078 4.340 -0.011 0.000 0.209 193 L C 2.678 179.642 176.870 0.156 0.000 1.083 193 L CA 1.342 56.277 54.840 0.159 0.000 0.752 193 L CB -0.486 41.651 42.059 0.130 0.000 0.899 193 L HN 0.252 nan 8.230 nan 0.000 0.433 194 K N 0.793 121.262 120.400 0.116 0.000 2.057 194 K HA -0.249 4.065 4.320 -0.011 0.000 0.207 194 K C 2.217 178.838 176.600 0.035 0.000 1.049 194 K CA 1.472 57.802 56.287 0.071 0.000 0.931 194 K CB -0.011 32.518 32.500 0.049 0.000 0.714 194 K HN 0.098 nan 8.250 nan 0.000 0.440 195 K N -0.428 119.985 120.400 0.021 0.000 2.211 195 K HA -0.167 4.146 4.320 -0.011 0.000 0.204 195 K C 0.398 176.828 176.600 -0.284 0.000 1.047 195 K CA 1.339 57.552 56.287 -0.122 0.000 0.935 195 K CB 0.037 32.451 32.500 -0.143 0.000 0.728 195 K HN 0.218 nan 8.250 nan 0.000 0.452 196 Y N 0.774 121.077 120.300 0.004 0.000 2.720 196 Y HA 0.236 4.780 4.550 -0.011 0.000 0.277 196 Y C -0.586 175.317 175.900 0.005 0.000 1.144 196 Y CA -0.531 57.570 58.100 0.002 0.000 1.221 196 Y CB -0.185 38.274 38.460 -0.002 0.000 1.163 196 Y HN 0.147 nan 8.280 nan 0.000 0.537 197 N N 0.808 119.562 118.700 0.090 0.000 2.714 197 N HA -0.222 4.512 4.740 -0.011 0.000 0.252 197 N C -1.377 174.177 175.510 0.074 0.000 1.014 197 N CA 0.388 53.476 53.050 0.063 0.000 0.735 197 N CB -1.201 37.309 38.487 0.040 0.000 0.924 197 N HN 0.314 nan 8.380 nan 0.000 0.540 198 L N -0.241 121.035 121.223 0.088 0.000 2.401 198 L HA 0.649 4.982 4.340 -0.011 0.000 0.266 198 L C -2.156 174.756 176.870 0.071 0.000 0.991 198 L CA -1.970 52.910 54.840 0.067 0.000 0.818 198 L CB 2.125 44.221 42.059 0.063 0.000 1.321 198 L HN -0.146 nan 8.230 nan 0.000 0.413 199 P HA 0.067 nan 4.420 nan 0.000 0.278 199 P C 0.396 177.745 177.300 0.082 0.000 1.238 199 P CA -0.379 62.765 63.100 0.073 0.000 0.794 199 P CB 0.784 32.510 31.700 0.043 0.000 0.955 200 F N 2.650 122.601 119.950 0.002 0.000 2.216 200 F HA -0.188 4.332 4.527 -0.011 0.000 0.300 200 F C 1.505 177.290 175.800 -0.025 0.000 1.085 200 F CA 1.667 59.663 58.000 -0.007 0.000 1.326 200 F CB -0.610 38.389 39.000 -0.002 0.000 1.027 200 F HN 0.220 nan 8.300 nan 0.000 0.497 201 D N 1.093 121.348 120.400 -0.243 0.000 2.271 201 D HA -0.140 4.493 4.640 -0.011 0.000 0.207 201 D C 1.431 177.522 176.300 -0.348 0.000 0.983 201 D CA 1.346 55.154 54.000 -0.321 0.000 0.878 201 D CB -0.722 40.023 40.800 -0.092 0.000 0.920 201 D HN 0.347 nan 8.370 nan 0.000 0.479 205 P HA -0.146 nan 4.420 nan 0.000 0.216 205 P C 1.757 179.009 177.300 -0.081 0.000 1.154 205 P CA 1.641 64.683 63.100 -0.096 0.000 0.865 205 P CB 0.126 31.775 31.700 -0.085 0.000 0.789 206 L N -1.892 119.275 121.223 -0.094 0.000 2.109 206 L HA -0.092 4.242 4.340 -0.011 0.000 0.207 206 L C 2.502 179.346 176.870 -0.043 0.000 1.086 206 L CA 1.038 55.843 54.840 -0.058 0.000 0.760 206 L CB -0.757 41.269 42.059 -0.055 0.000 0.910 206 L HN -0.082 nan 8.230 nan 0.000 0.437 207 I N 0.190 120.702 120.570 -0.097 0.000 2.179 207 I HA -0.303 3.860 4.170 -0.011 0.000 0.242 207 I C 2.129 178.229 176.117 -0.028 0.000 1.088 207 I CA 1.314 62.556 61.300 -0.097 0.000 1.357 207 I CB -0.338 37.467 38.000 -0.324 0.000 1.051 207 I HN 0.276 nan 8.210 nan 0.000 0.409 208 D N 0.426 120.796 120.400 -0.051 0.000 2.097 208 D HA -0.211 4.423 4.640 -0.011 0.000 0.195 208 D C 2.090 178.388 176.300 -0.002 0.000 0.989 208 D CA 1.152 55.139 54.000 -0.022 0.000 0.827 208 D CB -0.260 40.516 40.800 -0.041 0.000 0.966 208 D HN 0.174 nan 8.370 nan 0.000 0.456 209 E N 0.099 120.294 120.200 -0.008 0.000 2.106 209 E HA -0.092 4.252 4.350 -0.011 0.000 0.192 209 E C 1.932 178.550 176.600 0.030 0.000 0.984 209 E CA 1.093 57.495 56.400 0.004 0.000 0.806 209 E CB -0.426 29.272 29.700 -0.004 0.000 0.750 209 E HN 0.156 nan 8.360 nan 0.000 0.458 210 T N 0.130 114.711 114.554 0.045 0.000 2.746 210 T HA -0.123 4.221 4.350 -0.011 0.000 0.267 210 T C 1.787 176.543 174.700 0.094 0.000 1.039 210 T CA 1.510 63.653 62.100 0.072 0.000 1.142 210 T CB -0.399 68.526 68.868 0.095 0.000 0.866 210 T HN 0.314 nan 8.240 nan 0.000 0.444 211 A N 1.678 124.561 122.820 0.105 0.000 1.873 211 A HA -0.055 4.258 4.320 -0.011 0.000 0.215 211 A C 2.298 179.983 177.584 0.170 0.000 1.186 211 A CA 1.640 53.758 52.037 0.136 0.000 0.616 211 A CB -0.612 18.470 19.000 0.136 0.000 0.823 211 A HN 0.405 nan 8.150 nan 0.000 0.442 212 R N -0.179 120.378 120.500 0.094 0.000 2.105 212 R HA -0.188 4.146 4.340 -0.011 0.000 0.239 212 R C 2.116 178.477 176.300 0.103 0.000 1.135 212 R CA 1.974 58.096 56.100 0.036 0.000 0.967 212 R CB -0.257 30.020 30.300 -0.039 0.000 0.861 212 R HN 0.491 nan 8.270 nan 0.000 0.442 213 K N -0.030 120.424 120.400 0.089 0.000 2.103 213 K HA -0.108 4.206 4.320 -0.011 0.000 0.207 213 K C 1.737 178.397 176.600 0.099 0.000 1.048 213 K CA 1.640 57.973 56.287 0.077 0.000 0.930 213 K CB 0.089 32.624 32.500 0.058 0.000 0.716 213 K HN 0.270 nan 8.250 nan 0.000 0.444 214 V N -2.419 117.569 119.914 0.122 0.000 3.573 214 V HA -0.037 4.077 4.120 -0.011 0.000 0.270 214 V C 1.606 177.732 176.094 0.053 0.000 1.221 214 V CA 0.862 63.205 62.300 0.072 0.000 1.163 214 V CB -0.651 31.195 31.823 0.037 0.000 0.847 214 V HN 0.300 nan 8.190 nan 0.000 0.468 215 H N 0.626 119.705 119.070 0.015 0.000 2.389 215 H HA -0.046 4.504 4.556 -0.011 0.000 0.299 215 H C 2.173 177.507 175.328 0.011 0.000 1.081 215 H CA 2.093 58.148 56.048 0.013 0.000 1.345 215 H CB 0.471 30.241 29.762 0.013 0.000 1.393 215 H HN 0.507 nan 8.280 nan 0.000 0.520 216 E N 0.333 120.614 120.200 0.136 0.000 2.201 216 E HA 0.148 4.491 4.350 -0.011 0.000 0.193 216 E C 0.026 176.653 176.600 0.045 0.000 0.957 216 E CA 0.150 56.595 56.400 0.074 0.000 0.858 216 E CB 0.450 30.185 29.700 0.059 0.000 0.816 216 E HN 0.196 nan 8.360 nan 0.000 0.475 217 L N 1.247 122.496 121.223 0.043 0.000 2.334 217 L HA 0.442 4.776 4.340 -0.011 0.000 0.273 217 L C 0.069 176.949 176.870 0.017 0.000 1.013 217 L CA -0.963 53.893 54.840 0.026 0.000 0.816 217 L CB 1.792 43.867 42.059 0.026 0.000 1.278 217 L HN -0.084 nan 8.230 nan 0.000 0.431 218 E N 2.276 122.480 120.200 0.007 0.000 2.442 218 E HA -0.030 4.313 4.350 -0.011 0.000 0.262 218 E C -1.608 174.994 176.600 0.003 0.000 1.004 218 E CA -1.253 55.146 56.400 -0.001 0.000 0.928 218 E CB 0.719 30.416 29.700 -0.006 0.000 0.937 218 E HN 0.360 nan 8.360 nan 0.000 0.446 219 P HA -0.230 nan 4.420 nan 0.000 0.216 219 P C 0.940 178.244 177.300 0.006 0.000 1.154 219 P CA 1.471 64.575 63.100 0.007 0.000 0.865 219 P CB 0.214 31.913 31.700 -0.001 0.000 0.789 220 K N -1.142 119.256 120.400 -0.003 0.000 2.103 220 K HA -0.100 4.214 4.320 -0.011 0.000 0.207 220 K C 1.812 178.414 176.600 0.003 0.000 1.048 220 K CA 1.755 58.040 56.287 -0.003 0.000 0.930 220 K CB -0.472 32.021 32.500 -0.012 0.000 0.716 220 K HN 0.168 nan 8.250 nan 0.000 0.444 221 T N 0.096 114.653 114.554 0.005 0.000 2.985 221 T HA -0.008 4.336 4.350 -0.011 0.000 0.266 221 T C 1.724 176.432 174.700 0.015 0.000 1.076 221 T CA 0.982 63.087 62.100 0.009 0.000 1.135 221 T CB 0.059 68.932 68.868 0.008 0.000 0.890 221 T HN 0.258 nan 8.240 nan 0.000 0.480 222 A N 0.825 123.656 122.820 0.018 0.000 2.067 222 A HA 0.130 4.444 4.320 -0.011 0.000 0.217 222 A C 1.354 178.954 177.584 0.026 0.000 1.156 222 A CA 0.235 52.286 52.037 0.025 0.000 0.683 222 A CB -0.383 18.635 19.000 0.031 0.000 0.808 222 A HN 0.392 nan 8.150 nan 0.000 0.455 223 Q N 1.634 121.449 119.800 0.024 0.000 2.262 223 Q HA 0.214 4.547 4.340 -0.011 0.000 0.298 223 Q C 0.342 176.359 176.000 0.028 0.000 1.083 223 Q CA 1.143 56.962 55.803 0.027 0.000 0.962 223 Q CB 0.094 28.848 28.738 0.025 0.000 1.104 223 Q HN 0.596 nan 8.270 nan 0.000 0.376 224 T N 0.820 115.392 114.554 0.030 0.000 2.883 224 T HA 0.955 5.299 4.350 -0.011 0.000 0.284 224 T C 0.182 174.900 174.700 0.030 0.000 1.041 224 T CA -0.354 61.763 62.100 0.029 0.000 1.007 224 T CB 1.528 70.412 68.868 0.027 0.000 1.220 224 T HN 1.148 nan 8.240 nan 0.000 0.552 225 G N 0.818 109.636 108.800 0.029 0.000 2.541 225 G HA2 0.087 4.040 3.960 -0.011 0.000 0.686 225 G HA3 0.087 4.040 3.960 -0.011 0.000 0.686 225 G C -2.331 172.581 174.900 0.020 0.000 1.286 225 G CA -0.315 44.802 45.100 0.029 0.000 0.894 225 G HN 0.739 nan 8.290 nan 0.000 0.575 226 P HA 0.207 nan 4.420 nan 0.000 0.245 226 P C 1.454 178.717 177.300 -0.062 0.000 1.212 226 P CA 1.465 64.548 63.100 -0.029 0.000 0.774 226 P CB 0.246 31.917 31.700 -0.048 0.000 0.999 227 A N -0.088 122.715 122.820 -0.029 0.000 2.021 227 A HA 0.023 4.336 4.320 -0.011 0.000 0.216 227 A C 2.133 179.814 177.584 0.163 0.000 1.163 227 A CA 0.352 52.394 52.037 0.009 0.000 0.676 227 A CB -1.116 17.891 19.000 0.012 0.000 0.818 227 A HN 0.076 nan 8.150 nan 0.000 0.453 228 I N -0.372 120.279 120.570 0.134 0.000 2.151 228 I HA -0.280 3.883 4.170 -0.011 0.000 0.243 228 I C 2.437 178.725 176.117 0.285 0.000 1.080 228 I CA 1.303 62.713 61.300 0.183 0.000 1.339 228 I CB -0.098 37.960 38.000 0.097 0.000 1.039 228 I HN 0.194 nan 8.210 nan 0.000 0.409 229 R N -0.621 119.981 120.500 0.171 0.000 2.276 229 R HA -0.007 4.326 4.340 -0.011 0.000 0.196 229 R C 0.043 176.405 176.300 0.103 0.000 0.961 229 R CA -0.101 56.093 56.100 0.157 0.000 1.024 229 R CB -0.446 29.898 30.300 0.073 0.000 0.940 229 R HN 0.350 nan 8.270 nan 0.000 0.480 230 Y N 1.976 122.184 120.300 -0.154 0.000 3.125 230 Y HA -0.254 4.291 4.550 -0.008 0.000 0.200 230 Y C -0.352 175.467 175.900 -0.134 0.000 1.373 230 Y CA -0.234 57.702 58.100 -0.273 0.000 1.180 230 Y CB -1.447 36.620 38.460 -0.655 0.000 1.381 230 Y HN 0.065 nan 8.280 nan 0.000 0.501 231 D N 2.000 122.300 120.400 -0.166 0.000 2.422 231 D HA -0.044 4.590 4.640 -0.011 0.000 0.283 231 D C 1.113 177.287 176.300 -0.210 0.000 1.428 231 D CA 0.791 54.708 54.000 -0.139 0.000 1.117 231 D CB 0.337 41.067 40.800 -0.117 0.000 1.120 231 D HN 0.703 nan 8.370 nan 0.000 0.543 232 E N 1.998 122.117 120.200 -0.134 0.000 2.274 232 E HA -0.153 4.191 4.350 -0.011 0.000 0.194 232 E C 1.526 178.063 176.600 -0.104 0.000 0.996 232 E CA 0.326 56.657 56.400 -0.115 0.000 0.840 232 E CB 0.185 29.891 29.700 0.011 0.000 0.772 232 E HN 0.463 nan 8.360 nan 0.000 0.491 233 N N 0.104 118.745 118.700 -0.099 0.000 2.022 233 N HA -0.184 4.550 4.740 -0.011 0.000 0.194 233 N C 1.938 177.350 175.510 -0.165 0.000 1.057 233 N CA 2.276 55.264 53.050 -0.103 0.000 0.849 233 N CB -0.094 38.343 38.487 -0.084 0.000 1.044 233 N HN 0.092 nan 8.380 nan 0.000 0.424 234 V N -0.870 118.917 119.914 -0.212 0.000 2.407 234 V HA -0.127 3.986 4.120 -0.011 0.000 0.248 234 V C 2.110 177.935 176.094 -0.450 0.000 1.055 234 V CA 1.644 63.724 62.300 -0.365 0.000 1.049 234 V CB -0.918 30.698 31.823 -0.344 0.000 0.662 234 V HN 0.348 nan 8.190 nan 0.000 0.455 235 I N 1.681 122.089 120.570 -0.269 0.000 2.252 235 I HA -0.052 4.111 4.170 -0.011 0.000 0.245 235 I C 2.811 178.860 176.117 -0.113 0.000 1.102 235 I CA 1.637 62.854 61.300 -0.137 0.000 1.385 235 I CB -1.034 36.787 38.000 -0.299 0.000 1.064 235 I HN 0.447 nan 8.210 nan 0.000 0.414 236 G N 1.002 109.731 108.800 -0.119 0.000 2.459 236 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.217 236 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.217 236 G C 1.423 176.269 174.900 -0.089 0.000 1.183 236 G CA 0.849 45.904 45.100 -0.074 0.000 0.776 236 G HN 0.284 nan 8.290 nan 0.000 0.552 237 N N 0.476 119.101 118.700 -0.124 0.000 2.061 237 N HA -0.118 4.615 4.740 -0.011 0.000 0.193 237 N C 1.848 177.327 175.510 -0.052 0.000 1.030 237 N CA 1.369 54.359 53.050 -0.100 0.000 0.856 237 N CB -0.736 37.669 38.487 -0.137 0.000 1.023 237 N HN 0.628 nan 8.380 nan 0.000 0.424 238 H N 0.084 119.025 119.070 -0.214 0.000 2.357 238 H HA 0.055 4.604 4.556 -0.011 0.000 0.301 238 H C 2.053 177.100 175.328 -0.468 0.000 1.082 238 H CA 0.602 56.412 56.048 -0.396 0.000 1.342 238 H CB 0.057 29.449 29.762 -0.616 0.000 1.389 238 H HN 0.098 nan 8.280 nan 0.000 0.511 239 L N 0.411 121.482 121.223 -0.253 0.000 2.093 239 L HA -0.106 4.228 4.340 -0.011 0.000 0.208 239 L C 1.727 178.543 176.870 -0.089 0.000 1.085 239 L CA 0.611 55.348 54.840 -0.173 0.000 0.755 239 L CB -0.210 41.812 42.059 -0.061 0.000 0.904 239 L HN 0.132 nan 8.230 nan 0.000 0.435 243 A N 0.194 123.009 122.820 -0.009 0.000 1.948 243 A HA -0.232 4.081 4.320 -0.011 0.000 0.220 243 A C 1.658 179.243 177.584 0.002 0.000 1.177 243 A CA 2.385 54.421 52.037 -0.002 0.000 0.636 243 A CB -0.293 18.707 19.000 -0.001 0.000 0.815 243 A HN 0.402 nan 8.150 nan 0.000 0.449 244 D N -0.352 120.049 120.400 0.002 0.000 2.311 244 D HA -0.056 4.578 4.640 -0.011 0.000 0.212 244 D C 0.094 176.395 176.300 0.002 0.000 0.972 244 D CA 1.126 55.126 54.000 -0.001 0.000 0.887 244 D CB 0.019 40.815 40.800 -0.006 0.000 0.915 244 D HN 0.392 nan 8.370 nan 0.000 0.497 245 D N -1.561 118.842 120.400 0.006 0.000 2.443 245 D HA 0.130 4.763 4.640 -0.011 0.000 0.281 245 D C -1.926 174.384 176.300 0.016 0.000 1.210 245 D CA -1.899 52.107 54.000 0.011 0.000 0.875 245 D CB 1.326 42.135 40.800 0.014 0.000 1.125 245 D HN -0.167 nan 8.370 nan 0.000 0.503 246 P HA -0.158 nan 4.420 nan 0.000 0.217 246 P C 0.411 177.727 177.300 0.026 0.000 1.158 246 P CA 1.166 64.277 63.100 0.019 0.000 0.887 246 P CB 0.233 31.941 31.700 0.014 0.000 0.792 250 R N 0.963 121.513 120.500 0.083 0.000 2.096 250 R HA 0.008 4.342 4.340 -0.011 0.000 0.235 250 R C 2.096 178.452 176.300 0.094 0.000 1.127 250 R CA 1.318 57.468 56.100 0.082 0.000 0.968 250 R CB -0.078 30.251 30.300 0.050 0.000 0.861 250 R HN 0.319 nan 8.270 nan 0.000 0.440 251 L N -0.417 120.858 121.223 0.087 0.000 2.012 251 L HA -0.244 4.089 4.340 -0.011 0.000 0.210 251 L C 2.360 179.292 176.870 0.103 0.000 1.073 251 L CA 1.646 56.528 54.840 0.071 0.000 0.748 251 L CB -0.669 41.425 42.059 0.058 0.000 0.891 251 L HN 0.276 nan 8.230 nan 0.000 0.431 252 Y N 0.895 121.213 120.300 0.030 0.000 2.114 252 Y HA -0.370 4.174 4.550 -0.010 0.000 0.282 252 Y C 2.702 178.642 175.900 0.067 0.000 1.165 252 Y CA 2.260 60.385 58.100 0.041 0.000 1.148 252 Y CB -0.054 38.426 38.460 0.034 0.000 0.972 252 Y HN 0.271 nan 8.280 nan 0.000 0.504 253 E N -0.040 120.339 120.200 0.299 0.000 2.047 253 E HA -0.205 4.139 4.350 -0.011 0.000 0.191 253 E C 2.033 178.726 176.600 0.155 0.000 0.987 253 E CA 1.664 58.218 56.400 0.256 0.000 0.799 253 E CB -0.369 29.462 29.700 0.219 0.000 0.752 253 E HN 0.601 nan 8.360 nan 0.000 0.449 254 L N 0.491 121.773 121.223 0.098 0.000 2.109 254 L HA -0.119 4.215 4.340 -0.011 0.000 0.207 254 L C 2.600 179.496 176.870 0.044 0.000 1.086 254 L CA 0.566 55.444 54.840 0.064 0.000 0.760 254 L CB -0.298 41.786 42.059 0.043 0.000 0.910 254 L HN 0.237 nan 8.230 nan 0.000 0.437 255 L N -0.961 120.269 121.223 0.011 0.000 2.046 255 L HA -0.195 4.138 4.340 -0.011 0.000 0.208 255 L C 2.722 179.578 176.870 -0.024 0.000 1.077 255 L CA 1.098 55.927 54.840 -0.019 0.000 0.747 255 L CB -0.473 41.548 42.059 -0.062 0.000 0.896 255 L HN 0.171 nan 8.230 nan 0.000 0.432 256 S N -0.647 115.018 115.700 -0.059 0.000 2.356 256 S HA -0.204 4.260 4.470 -0.011 0.000 0.223 256 S C 2.048 176.790 174.600 0.236 0.000 1.032 256 S CA 1.162 59.375 58.200 0.021 0.000 1.005 256 S CB -0.292 62.882 63.200 -0.043 0.000 0.867 256 S HN 0.306 nan 8.310 nan 0.000 0.449 257 R N 0.856 121.497 120.500 0.235 0.000 2.103 257 R HA -0.123 4.211 4.340 -0.011 0.000 0.242 257 R C 2.545 178.913 176.300 0.113 0.000 1.142 257 R CA 1.719 57.899 56.100 0.133 0.000 0.960 257 R CB -0.476 29.858 30.300 0.055 0.000 0.858 257 R HN 0.355 nan 8.270 nan 0.000 0.439 258 S N -0.092 115.658 115.700 0.083 0.000 2.371 258 S HA -0.056 4.407 4.470 -0.011 0.000 0.224 258 S C 1.907 176.541 174.600 0.057 0.000 1.029 258 S CA 1.055 59.287 58.200 0.053 0.000 0.978 258 S CB -0.121 63.105 63.200 0.043 0.000 0.833 258 S HN 0.327 nan 8.310 nan 0.000 0.466 259 I N 0.811 121.426 120.570 0.075 0.000 2.163 259 I HA -0.204 3.959 4.170 -0.011 0.000 0.243 259 I C 2.458 178.641 176.117 0.110 0.000 1.085 259 I CA 1.857 63.203 61.300 0.075 0.000 1.347 259 I CB -0.507 37.535 38.000 0.069 0.000 1.044 259 I HN 0.411 nan 8.210 nan 0.000 0.408 260 H N 1.358 120.468 119.070 0.066 0.000 2.353 260 H HA -0.196 4.357 4.556 -0.005 0.000 0.298 260 H C 2.028 177.363 175.328 0.011 0.000 1.103 260 H CA 1.811 57.897 56.048 0.063 0.000 1.293 260 H CB 0.026 29.843 29.762 0.092 0.000 1.372 260 H HN 0.233 nan 8.280 nan 0.000 0.501 261 E N 0.501 120.667 120.200 -0.056 0.000 2.204 261 E HA -0.059 4.285 4.350 -0.011 0.000 0.195 261 E C 0.806 177.343 176.600 -0.104 0.000 0.990 261 E CA 0.733 57.063 56.400 -0.117 0.000 0.821 261 E CB 0.043 29.712 29.700 -0.053 0.000 0.750 261 E HN 0.514 nan 8.360 nan 0.000 0.477 262 R N 0.000 120.463 120.500 -0.062 0.000 2.786 262 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 262 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 262 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535