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 1bq1_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFAIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.106 0.000 0.988 2 K CA 0.000 56.349 56.287 0.104 0.000 0.838 2 K CB 0.000 32.548 32.500 0.080 0.000 1.064 3 Q N 0.804 120.680 119.800 0.126 0.000 2.297 3 Q HA -0.068 nan 4.340 nan 0.000 0.204 3 Q C 1.742 177.830 176.000 0.147 0.000 0.962 3 Q CA 2.412 58.270 55.803 0.092 0.000 0.879 3 Q CB -0.332 28.395 28.738 -0.018 0.000 0.947 3 Q HN 0.462 8.823 8.270 0.151 0.000 0.462 4 Y N 1.282 121.633 120.300 0.085 0.000 2.206 4 Y HA -0.289 nan 4.550 nan 0.000 0.292 4 Y C 0.775 176.672 175.900 -0.004 0.000 1.123 4 Y CA 3.188 61.308 58.100 0.033 0.000 1.142 4 Y CB -0.415 38.056 38.460 0.019 0.000 1.006 4 Y HN -0.210 8.236 8.280 0.337 0.037 0.518 5 L N -1.467 119.758 121.223 0.004 0.000 2.083 5 L HA -0.410 nan 4.340 nan 0.000 0.209 5 L C 2.233 179.042 176.870 -0.103 0.000 1.083 5 L CA 2.769 57.551 54.840 -0.096 0.000 0.752 5 L CB -0.421 41.650 42.059 0.020 0.000 0.899 5 L HN -0.361 7.982 8.230 0.188 0.000 0.433 6 E N -1.100 119.076 120.200 -0.040 0.000 2.153 6 E HA -0.356 nan 4.350 nan 0.000 0.194 6 E C 2.642 179.197 176.600 -0.075 0.000 0.988 6 E CA 3.194 59.575 56.400 -0.031 0.000 0.811 6 E CB -0.147 29.561 29.700 0.012 0.000 0.746 6 E HN -0.028 8.336 8.360 0.006 0.000 0.466 7 L N 0.533 121.684 121.223 -0.122 0.000 2.093 7 L HA -0.241 nan 4.340 nan 0.000 0.208 7 L C 1.479 178.186 176.870 -0.272 0.000 1.085 7 L CA 2.990 57.684 54.840 -0.244 0.000 0.755 7 L CB -0.293 41.596 42.059 -0.284 0.000 0.904 7 L HN -0.436 7.659 8.230 -0.092 0.080 0.435 8 M N -1.613 117.793 119.600 -0.322 0.000 2.108 8 M HA -0.550 nan 4.480 nan 0.000 0.261 8 M C 2.239 178.448 176.300 -0.153 0.000 1.066 8 M CA 4.264 59.404 55.300 -0.267 0.000 1.107 8 M CB -0.512 31.913 32.600 -0.292 0.000 1.356 8 M HN -0.098 7.883 8.290 -0.395 0.072 0.406 9 Q N -0.865 118.866 119.800 -0.116 0.000 2.084 9 Q HA -0.297 nan 4.340 nan 0.000 0.202 9 Q C 1.799 177.764 176.000 -0.058 0.000 0.978 9 Q CA 3.082 58.849 55.803 -0.061 0.000 0.844 9 Q CB -0.609 28.108 28.738 -0.035 0.000 0.898 9 Q HN -0.167 8.026 8.270 -0.128 0.000 0.426 10 K N -0.100 120.252 120.400 -0.080 0.000 2.097 10 K HA -0.320 nan 4.320 nan 0.000 0.206 10 K C 2.211 178.769 176.600 -0.070 0.000 1.049 10 K CA 3.445 59.690 56.287 -0.070 0.000 0.933 10 K CB -0.025 32.415 32.500 -0.101 0.000 0.717 10 K HN -0.441 7.671 8.250 -0.101 0.078 0.442 11 V N -0.096 119.758 119.914 -0.099 0.000 2.307 11 V HA -0.372 nan 4.120 nan 0.000 0.245 11 V C 2.289 178.358 176.094 -0.041 0.000 1.045 11 V CA 4.372 66.630 62.300 -0.070 0.000 1.024 11 V CB -0.653 31.119 31.823 -0.085 0.000 0.651 11 V HN -0.168 7.934 8.190 -0.135 0.007 0.449 12 L N -1.916 119.280 121.223 -0.045 0.000 2.131 12 L HA -0.419 nan 4.340 nan 0.000 0.210 12 L C 1.945 178.814 176.870 -0.002 0.000 1.092 12 L CA 3.061 57.888 54.840 -0.023 0.000 0.759 12 L CB -0.587 41.461 42.059 -0.020 0.000 0.903 12 L HN -0.302 7.890 8.230 -0.064 0.000 0.435 13 D N -1.119 119.279 120.400 -0.005 0.000 2.162 13 D HA -0.077 nan 4.640 nan 0.000 0.203 13 D C 1.542 177.845 176.300 0.005 0.000 0.967 13 D CA 2.553 56.556 54.000 0.005 0.000 0.840 13 D CB 0.410 41.212 40.800 0.004 0.000 0.972 13 D HN -0.129 8.231 8.370 -0.016 0.000 0.482 14 E N -1.582 118.618 120.200 0.001 0.000 2.489 14 E HA 0.197 nan 4.350 nan 0.000 0.204 14 E C 0.298 176.905 176.600 0.011 0.000 1.006 14 E CA -0.358 56.046 56.400 0.008 0.000 0.936 14 E CB 1.186 30.893 29.700 0.011 0.000 1.002 14 E HN -0.161 8.194 8.360 -0.008 0.000 0.488 15 G N 0.233 109.037 108.800 0.006 0.000 2.491 15 G HA2 -0.094 nan 3.960 nan 0.000 0.238 15 G HA3 -0.094 nan 3.960 nan 0.000 0.238 15 G C -0.461 174.445 174.900 0.010 0.000 1.277 15 G CA 0.024 45.130 45.100 0.010 0.000 0.851 15 G HN -0.543 7.746 8.290 -0.001 0.000 0.573 16 T N 3.900 118.460 114.554 0.011 0.000 2.837 16 T HA 0.128 nan 4.350 nan 0.000 0.285 16 T C -0.175 174.522 174.700 -0.005 0.000 0.984 16 T CA -0.009 62.093 62.100 0.004 0.000 1.049 16 T CB 1.478 70.349 68.868 0.005 0.000 0.947 16 T HN -0.037 8.255 8.240 0.018 -0.041 0.472 17 Q N 4.998 124.794 119.800 -0.006 0.000 2.281 17 Q HA 0.119 nan 4.340 nan 0.000 0.267 17 Q C -1.025 174.964 176.000 -0.018 0.000 1.053 17 Q CA 0.918 56.713 55.803 -0.012 0.000 0.905 17 Q CB 0.166 28.901 28.738 -0.006 0.000 1.195 17 Q HN 0.371 8.640 8.270 -0.003 0.000 0.398 18 K N 4.998 125.379 120.400 -0.032 0.000 2.259 18 K HA 0.249 nan 4.320 nan 0.000 0.252 18 K C -1.573 175.006 176.600 -0.035 0.000 0.936 18 K CA -1.613 54.652 56.287 -0.037 0.000 0.810 18 K CB 3.185 35.654 32.500 -0.052 0.000 1.143 18 K HN 0.597 8.715 8.250 -0.042 0.107 0.427 19 N N 3.531 122.219 118.700 -0.020 0.000 2.419 19 N HA 0.021 nan 4.740 nan 0.000 0.264 19 N C -1.408 174.099 175.510 -0.006 0.000 1.031 19 N CA -0.217 52.830 53.050 -0.005 0.000 0.951 19 N CB 0.917 39.405 38.487 0.002 0.000 1.101 19 N HN 0.266 8.635 8.380 -0.019 0.000 0.488 20 D N 5.984 126.388 120.400 0.006 0.000 2.440 20 D HA 0.130 nan 4.640 nan 0.000 0.258 20 D C 0.298 176.630 176.300 0.052 0.000 1.092 20 D CA -0.939 53.070 54.000 0.015 0.000 1.016 20 D CB 2.228 43.028 40.800 -0.000 0.000 1.141 20 D HN 0.145 8.529 8.370 0.024 0.000 0.552 21 R N -1.220 119.320 120.500 0.067 0.000 2.190 21 R HA -0.379 nan 4.340 nan 0.000 0.255 21 R C 1.294 177.641 176.300 0.077 0.000 1.143 21 R CA 3.092 59.239 56.100 0.079 0.000 0.965 21 R CB -0.205 30.158 30.300 0.105 0.000 0.889 21 R HN 0.325 8.631 8.270 0.060 0.000 0.448 22 T N -4.398 110.210 114.554 0.089 0.000 3.113 22 T HA 0.036 nan 4.350 nan 0.000 0.256 22 T C 0.722 175.445 174.700 0.038 0.000 1.131 22 T CA -0.131 62.005 62.100 0.060 0.000 1.074 22 T CB 0.229 69.126 68.868 0.048 0.000 0.944 22 T HN -0.487 8.035 8.240 0.119 -0.211 0.516 23 G N 1.824 110.653 108.800 0.047 0.000 2.143 23 G HA2 -0.344 nan 3.960 nan 0.000 0.248 23 G HA3 -0.344 nan 3.960 nan 0.000 0.248 23 G C 0.237 175.154 174.900 0.029 0.000 0.991 23 G CA 1.099 46.218 45.100 0.032 0.000 0.689 23 G HN 0.274 8.419 8.290 0.058 0.180 0.522 24 T N 0.895 115.478 114.554 0.049 0.000 2.814 24 T HA -0.016 nan 4.350 nan 0.000 0.254 24 T C 0.509 175.256 174.700 0.079 0.000 1.037 24 T CA 1.875 64.002 62.100 0.046 0.000 1.143 24 T CB 0.585 69.463 68.868 0.018 0.000 0.866 24 T HN -0.112 8.194 8.240 0.067 -0.025 0.431 25 G N 2.653 111.523 108.800 0.117 0.000 3.055 25 G HA2 -0.250 nan 3.960 nan 0.000 0.685 25 G HA3 -0.250 nan 3.960 nan 0.000 0.685 25 G C -2.329 172.596 174.900 0.043 0.000 1.212 25 G CA -0.286 44.848 45.100 0.056 0.000 0.822 25 G HN -0.468 8.216 8.290 0.170 -0.292 0.610 26 T N -0.738 113.768 114.554 -0.080 0.000 2.930 26 T HA 0.969 nan 4.350 nan 0.000 0.290 26 T C -1.904 172.737 174.700 -0.098 0.000 1.052 26 T CA -2.380 59.597 62.100 -0.204 0.000 1.017 26 T CB 3.452 72.037 68.868 -0.473 0.000 1.137 26 T HN 0.686 8.885 8.240 -0.069 0.000 0.511 27 L N 1.740 122.922 121.223 -0.069 0.000 2.325 27 L HA 0.792 nan 4.340 nan 0.000 0.281 27 L C -2.461 174.412 176.870 0.004 0.000 1.004 27 L CA -1.629 53.197 54.840 -0.023 0.000 0.823 27 L CB 2.816 44.867 42.059 -0.013 0.000 1.236 27 L HN 0.483 8.665 8.230 -0.081 0.000 0.415 28 S N 5.177 120.889 115.700 0.019 0.000 2.588 28 S HA 0.885 nan 4.470 nan 0.000 0.275 28 S C -1.619 173.022 174.600 0.069 0.000 1.130 28 S CA -1.703 56.536 58.200 0.066 0.000 0.855 28 S CB 2.881 66.141 63.200 0.099 0.000 1.116 28 S HN 0.636 9.012 8.310 0.007 -0.061 0.472 29 I N -5.702 114.924 120.570 0.094 0.000 3.108 29 I HA 0.759 nan 4.170 nan 0.000 0.312 29 I C -2.306 173.937 176.117 0.210 0.000 1.095 29 I CA -1.969 59.399 61.300 0.114 0.000 1.000 29 I CB 4.019 42.054 38.000 0.058 0.000 1.229 29 I HN 0.523 8.793 8.210 0.100 0.000 0.454 30 F N 2.421 122.385 119.950 0.024 0.000 2.499 30 F HA 0.449 nan 4.527 nan 0.000 0.333 30 F C -0.681 175.131 175.800 0.020 0.000 1.138 30 F CA -1.488 56.523 58.000 0.019 0.000 0.945 30 F CB 1.511 40.519 39.000 0.013 0.000 1.181 30 F HN 0.031 8.471 8.300 0.233 0.000 0.435 31 G N 9.274 117.792 108.800 -0.470 0.000 3.439 31 G HA2 -0.298 nan 3.960 nan 0.000 0.686 31 G HA3 -0.298 nan 3.960 nan 0.000 0.686 31 G C -2.882 171.959 174.900 -0.097 0.000 1.075 31 G CA 0.158 45.000 45.100 -0.429 0.000 0.926 31 G HN 0.389 8.446 8.290 -0.388 0.000 0.485 32 H N 1.819 120.742 119.070 -0.246 0.000 3.094 32 H HA 0.234 nan 4.556 nan 0.000 0.346 32 H C -2.851 172.393 175.328 -0.141 0.000 1.238 32 H CA -0.124 55.863 56.048 -0.102 0.000 1.209 32 H CB 3.862 33.663 29.762 0.064 0.000 1.911 32 H HN -0.417 7.704 8.280 -0.265 0.000 0.540 33 Q N 3.017 122.506 119.800 -0.519 0.000 2.421 33 Q HA 0.816 nan 4.340 nan 0.000 0.280 33 Q C -1.898 173.934 176.000 -0.280 0.000 1.085 33 Q CA -1.299 54.320 55.803 -0.306 0.000 0.807 33 Q CB 3.695 32.253 28.738 -0.301 0.000 1.405 33 Q HN 0.248 7.975 8.270 -0.904 0.000 0.419 34 M N 2.580 122.112 119.600 -0.115 0.000 2.378 34 M HA 0.348 nan 4.480 nan 0.000 0.289 34 M C -2.549 173.499 176.300 -0.420 0.000 1.136 34 M CA -0.470 54.669 55.300 -0.268 0.000 0.917 34 M CB 4.643 37.103 32.600 -0.234 0.000 1.669 34 M HN 0.615 8.878 8.290 -0.045 0.000 0.461 35 R N 1.537 121.740 120.500 -0.494 0.000 2.532 35 R HA 0.726 nan 4.340 nan 0.000 0.295 35 R C -1.096 174.905 176.300 -0.498 0.000 0.968 35 R CA -0.967 54.919 56.100 -0.356 0.000 0.916 35 R CB 2.604 32.788 30.300 -0.194 0.000 1.124 35 R HN 0.295 8.282 8.270 -0.471 0.000 0.463 36 F N 3.844 123.827 119.950 0.056 0.000 2.539 36 F HA 0.141 nan 4.527 nan 0.000 0.328 36 F C -1.529 174.327 175.800 0.093 0.000 1.148 36 F CA -1.178 56.876 58.000 0.091 0.000 0.940 36 F CB 3.013 42.107 39.000 0.157 0.000 1.194 36 F HN 0.704 9.094 8.300 0.149 0.000 0.438 37 N N 4.960 123.799 118.700 0.232 0.000 2.406 37 N HA 0.207 nan 4.740 nan 0.000 0.251 37 N C 0.908 176.521 175.510 0.172 0.000 1.069 37 N CA -0.700 52.449 53.050 0.166 0.000 0.947 37 N CB 0.018 38.572 38.487 0.111 0.000 1.111 37 N HN 0.501 9.010 8.380 0.216 0.000 0.497 38 L N 5.461 126.787 121.223 0.171 0.000 2.376 38 L HA -0.276 nan 4.340 nan 0.000 0.219 38 L C 2.057 179.023 176.870 0.160 0.000 1.133 38 L CA 2.309 57.251 54.840 0.169 0.000 0.816 38 L CB -0.408 41.758 42.059 0.178 0.000 0.933 38 L HN 0.577 8.909 8.230 0.171 0.000 0.449 39 Q N 0.105 119.978 119.800 0.121 0.000 2.167 39 Q HA -0.239 nan 4.340 nan 0.000 0.202 39 Q C 1.220 177.283 176.000 0.105 0.000 0.970 39 Q CA 2.697 58.562 55.803 0.103 0.000 0.855 39 Q CB -0.304 28.480 28.738 0.078 0.000 0.911 39 Q HN 0.100 8.656 8.270 0.112 -0.219 0.438 40 D N -3.668 116.796 120.400 0.107 0.000 2.371 40 D HA -0.008 nan 4.640 nan 0.000 0.221 40 D C -0.389 175.973 176.300 0.104 0.000 0.986 40 D CA 0.416 54.475 54.000 0.099 0.000 0.899 40 D CB 0.361 41.221 40.800 0.100 0.000 0.902 40 D HN -0.480 7.972 8.370 0.113 -0.013 0.530 41 G N -3.354 105.519 108.800 0.122 0.000 2.326 41 G HA2 -0.167 nan 3.960 nan 0.000 0.413 41 G HA3 -0.167 nan 3.960 nan 0.000 0.413 41 G C -1.807 173.166 174.900 0.123 0.000 1.444 41 G CA -0.772 44.403 45.100 0.124 0.000 1.002 41 G HN -0.845 7.360 8.290 0.138 0.168 0.649 42 F N 2.087 122.006 119.950 -0.051 0.000 2.472 42 F HA 0.208 nan 4.527 nan 0.000 0.364 42 F C -0.943 174.754 175.800 -0.171 0.000 1.090 42 F CA -2.461 55.458 58.000 -0.136 0.000 1.188 42 F CB 2.488 41.353 39.000 -0.225 0.000 1.105 42 F HN 0.125 8.555 8.300 0.217 0.000 0.536 43 P HA 0.019 nan 4.420 nan 0.000 0.230 43 P C -1.832 175.137 177.300 -0.551 0.000 1.791 43 P CA -0.925 61.842 63.100 -0.555 0.000 1.020 43 P CB -1.479 29.730 31.700 -0.819 0.000 1.977 44 L N 1.100 122.149 121.223 -0.290 0.000 2.309 44 L HA 0.217 nan 4.340 nan 0.000 0.282 44 L C -0.433 176.342 176.870 -0.159 0.000 1.036 44 L CA -0.862 53.833 54.840 -0.241 0.000 0.806 44 L CB 2.426 44.360 42.059 -0.207 0.000 1.220 44 L HN -0.509 7.574 8.230 -0.162 0.050 0.429 45 V N 5.242 125.043 119.914 -0.188 0.000 2.673 45 V HA -0.016 nan 4.120 nan 0.000 0.303 45 V C 0.920 177.064 176.094 0.083 0.000 1.046 45 V CA 1.019 63.232 62.300 -0.145 0.000 1.126 45 V CB 0.352 31.979 31.823 -0.327 0.000 0.934 45 V HN 0.419 8.472 8.190 -0.229 0.000 0.487 46 T N 0.087 114.700 114.554 0.098 0.000 2.985 46 T HA 0.049 nan 4.350 nan 0.000 0.254 46 T C 1.481 176.260 174.700 0.132 0.000 1.021 46 T CA 1.789 63.988 62.100 0.164 0.000 0.957 46 T CB 0.202 69.175 68.868 0.176 0.000 1.047 46 T HN 0.129 8.399 8.240 0.050 0.000 0.511 47 T N -2.111 112.457 114.554 0.024 0.000 3.113 47 T HA -0.112 nan 4.350 nan 0.000 0.263 47 T C -0.992 173.669 174.700 -0.065 0.000 1.143 47 T CA 1.516 63.543 62.100 -0.122 0.000 1.090 47 T CB -1.037 67.767 68.868 -0.108 0.000 0.922 47 T HN 0.155 8.405 8.240 0.016 0.000 0.521 48 K N -1.847 118.545 120.400 -0.014 0.000 2.575 48 K HA 0.370 nan 4.320 nan 0.000 0.279 48 K C -1.887 174.708 176.600 -0.009 0.000 0.969 48 K CA -1.805 54.476 56.287 -0.010 0.000 0.868 48 K CB 2.718 35.185 32.500 -0.056 0.000 1.457 48 K HN -0.966 7.239 8.250 -0.011 0.039 0.426 49 R N 1.665 122.152 120.500 -0.022 0.000 2.347 49 R HA 0.022 nan 4.340 nan 0.000 0.304 49 R C -0.292 175.991 176.300 -0.028 0.000 1.072 49 R CA 0.555 56.653 56.100 -0.003 0.000 0.980 49 R CB 0.306 30.577 30.300 -0.047 0.000 0.986 49 R HN -0.053 8.205 8.270 -0.021 0.000 0.448 50 C N 7.159 126.500 119.300 0.067 0.000 2.358 50 C HA 0.323 nan 4.460 nan 0.000 0.354 50 C C 0.054 175.039 174.990 -0.008 0.000 1.183 50 C CA -1.312 57.673 59.018 -0.054 0.000 2.150 50 C CB 1.157 28.841 27.740 -0.093 0.000 2.361 50 C HN 0.212 8.593 8.230 0.251 0.000 0.535 51 H N 2.708 121.787 119.070 0.014 0.000 2.556 51 H HA 0.145 nan 4.556 nan 0.000 0.310 51 H C 0.505 175.787 175.328 -0.078 0.000 1.057 51 H CA -1.098 54.957 56.048 0.012 0.000 1.264 51 H CB 0.792 30.583 29.762 0.049 0.000 1.404 51 H HN 0.406 8.677 8.280 -0.015 0.000 0.462 52 L N 4.207 125.441 121.223 0.017 0.000 2.362 52 L HA -0.223 nan 4.340 nan 0.000 0.219 52 L C 1.018 177.887 176.870 -0.001 0.000 1.134 52 L CA 1.365 56.140 54.840 -0.109 0.000 0.807 52 L CB -0.736 41.209 42.059 -0.189 0.000 0.927 52 L HN 0.774 9.033 8.230 0.049 0.000 0.447 53 R N -2.063 118.519 120.500 0.137 0.000 2.148 53 R HA -0.297 nan 4.340 nan 0.000 0.227 53 R C 1.942 178.349 176.300 0.180 0.000 1.103 53 R CA 3.035 59.292 56.100 0.262 0.000 0.983 53 R CB -0.912 29.490 30.300 0.170 0.000 0.874 53 R HN 0.234 8.542 8.270 0.131 0.040 0.451 54 S N 1.045 116.819 115.700 0.124 0.000 2.362 54 S HA -0.177 nan 4.470 nan 0.000 0.221 54 S C 1.726 176.376 174.600 0.083 0.000 1.032 54 S CA 3.624 61.929 58.200 0.175 0.000 0.973 54 S CB -0.304 63.091 63.200 0.325 0.000 0.849 54 S HN -0.617 7.767 8.310 0.122 0.000 0.465 55 I N 2.540 122.961 120.570 -0.249 0.000 2.118 55 I HA -0.533 nan 4.170 nan 0.000 0.241 55 I C 1.711 177.693 176.117 -0.224 0.000 1.070 55 I CA 4.257 65.282 61.300 -0.459 0.000 1.327 55 I CB -0.113 37.490 38.000 -0.662 0.000 1.034 55 I HN -0.995 7.037 8.210 -0.298 0.000 0.405 56 I N -1.420 119.034 120.570 -0.193 0.000 2.202 56 I HA -0.631 nan 4.170 nan 0.000 0.242 56 I C 1.913 177.985 176.117 -0.075 0.000 1.091 56 I CA 4.454 65.631 61.300 -0.205 0.000 1.368 56 I CB -0.389 37.492 38.000 -0.199 0.000 1.058 56 I HN 0.185 8.294 8.210 -0.169 0.000 0.410 57 H N -1.100 118.040 119.070 0.116 0.000 2.423 57 H HA -0.264 nan 4.556 nan 0.000 0.297 57 H C 2.687 178.144 175.328 0.215 0.000 1.075 57 H CA 3.728 59.889 56.048 0.189 0.000 1.342 57 H CB -0.136 29.647 29.762 0.033 0.000 1.395 57 H HN -0.416 7.895 8.280 0.051 0.000 0.530 58 E N 0.268 120.572 120.200 0.173 0.000 2.047 58 E HA -0.303 nan 4.350 nan 0.000 0.191 58 E C 2.173 178.606 176.600 -0.278 0.000 0.987 58 E CA 2.870 59.282 56.400 0.020 0.000 0.799 58 E CB 0.097 29.831 29.700 0.056 0.000 0.752 58 E HN -0.188 8.259 8.360 0.145 0.000 0.449 59 L N 0.433 121.542 121.223 -0.190 0.000 2.046 59 L HA -0.295 nan 4.340 nan 0.000 0.208 59 L C 1.676 178.599 176.870 0.088 0.000 1.077 59 L CA 3.112 57.903 54.840 -0.082 0.000 0.747 59 L CB -0.198 41.824 42.059 -0.062 0.000 0.896 59 L HN -0.525 7.638 8.230 -0.112 0.000 0.432 60 L N -3.100 118.189 121.223 0.110 0.000 2.141 60 L HA -0.395 nan 4.340 nan 0.000 0.209 60 L C 2.344 179.288 176.870 0.123 0.000 1.094 60 L CA 2.803 57.747 54.840 0.173 0.000 0.763 60 L CB -0.674 41.525 42.059 0.232 0.000 0.908 60 L HN -0.415 7.863 8.230 0.080 0.000 0.437 61 W N 0.227 121.439 121.300 -0.147 0.000 2.381 61 W HA -0.376 nan 4.660 nan 0.000 0.301 61 W C 1.602 178.122 176.519 0.002 0.000 1.205 61 W CA 3.919 61.119 57.345 -0.242 0.000 1.285 61 W CB -0.106 29.282 29.460 -0.119 0.000 1.133 61 W HN -0.378 7.869 8.180 0.275 0.098 0.521 62 F N -1.644 118.296 119.950 -0.018 0.000 2.069 62 F HA -0.404 nan 4.527 nan 0.000 0.298 62 F C 2.865 178.680 175.800 0.025 0.000 1.113 62 F CA 2.191 60.051 58.000 -0.234 0.000 1.214 62 F CB -0.753 38.039 39.000 -0.346 0.000 0.978 62 F HN -0.105 8.127 8.300 0.014 0.077 0.474 63 L N -3.931 117.578 121.223 0.477 0.000 2.353 63 L HA -0.372 nan 4.340 nan 0.000 0.220 63 L C 1.751 178.822 176.870 0.335 0.000 1.133 63 L CA 2.228 57.396 54.840 0.546 0.000 0.798 63 L CB -1.004 41.389 42.059 0.557 0.000 0.922 63 L HN 0.054 8.563 8.230 0.464 0.000 0.445 64 Q N -2.642 117.240 119.800 0.138 0.000 2.435 64 Q HA -0.186 nan 4.340 nan 0.000 0.207 64 Q C 0.960 176.908 176.000 -0.087 0.000 0.956 64 Q CA 0.944 56.743 55.803 -0.006 0.000 0.917 64 Q CB 0.353 29.046 28.738 -0.074 0.000 0.997 64 Q HN -0.583 7.590 8.270 0.116 0.167 0.497 65 G N -0.657 108.093 108.800 -0.083 0.000 2.143 65 G HA2 -0.419 nan 3.960 nan 0.000 0.248 65 G HA3 -0.419 nan 3.960 nan 0.000 0.248 65 G C -0.874 173.898 174.900 -0.213 0.000 0.991 65 G CA 0.231 45.257 45.100 -0.123 0.000 0.689 65 G HN -0.191 7.912 8.290 -0.019 0.176 0.522 66 D N 0.182 120.379 120.400 -0.339 0.000 2.177 66 D HA 0.173 nan 4.640 nan 0.000 0.247 66 D C -0.621 175.295 176.300 -0.640 0.000 1.063 66 D CA -1.011 52.764 54.000 -0.375 0.000 0.867 66 D CB 2.173 42.819 40.800 -0.257 0.000 1.168 66 D HN -0.809 7.305 8.370 -0.375 0.031 0.445 67 T N -2.531 111.846 114.554 -0.295 0.000 3.252 67 T HA 0.167 nan 4.350 nan 0.000 0.286 67 T C -0.982 173.798 174.700 0.134 0.000 1.013 67 T CA -1.820 60.155 62.100 -0.209 0.000 0.914 67 T CB -0.631 68.122 68.868 -0.192 0.000 1.131 67 T HN 0.209 8.352 8.240 -0.162 0.000 0.529 68 N N 0.912 119.796 118.700 0.307 0.000 2.314 68 N HA 0.518 nan 4.740 nan 0.000 0.294 68 N C 0.346 176.106 175.510 0.416 0.000 1.029 68 N CA -1.511 51.715 53.050 0.294 0.000 0.845 68 N CB 3.033 41.622 38.487 0.170 0.000 1.321 68 N HN -0.720 8.052 8.380 0.330 -0.194 0.481 69 I N -0.047 120.626 120.570 0.172 0.000 3.456 69 I HA -0.050 nan 4.170 nan 0.000 0.291 69 I C -0.027 175.943 176.117 -0.244 0.000 1.307 69 I CA 1.174 62.387 61.300 -0.145 0.000 1.333 69 I CB -1.378 36.446 38.000 -0.293 0.000 1.032 69 I HN 0.674 8.962 8.210 0.130 0.000 0.506 70 A N 2.107 124.915 122.820 -0.020 0.000 1.883 70 A HA -0.378 nan 4.320 nan 0.000 0.217 70 A C 1.028 178.637 177.584 0.042 0.000 1.186 70 A CA 3.311 55.367 52.037 0.032 0.000 0.624 70 A CB -1.354 17.708 19.000 0.103 0.000 0.822 70 A HN 0.465 8.938 8.150 0.080 -0.276 0.444 71 Y N -0.935 119.356 120.300 -0.015 0.000 2.081 71 Y HA -0.481 nan 4.550 nan 0.000 0.280 71 Y C 1.434 177.227 175.900 -0.178 0.000 1.163 71 Y CA 3.758 61.839 58.100 -0.033 0.000 1.135 71 Y CB -0.216 38.307 38.460 0.106 0.000 0.970 71 Y HN -0.351 8.101 8.280 0.287 0.000 0.498 72 L N -3.660 117.379 121.223 -0.307 0.000 2.042 72 L HA -0.570 nan 4.340 nan 0.000 0.210 72 L C 2.517 179.222 176.870 -0.275 0.000 1.076 72 L CA 3.208 57.796 54.840 -0.420 0.000 0.749 72 L CB -0.607 41.158 42.059 -0.491 0.000 0.893 72 L HN -0.201 7.866 8.230 -0.272 0.000 0.432 73 H N -0.297 118.629 119.070 -0.239 0.000 2.321 73 H HA -0.373 nan 4.556 nan 0.000 0.300 73 H C 3.087 178.278 175.328 -0.227 0.000 1.087 73 H CA 3.175 59.112 56.048 -0.184 0.000 1.319 73 H CB 0.065 29.764 29.762 -0.104 0.000 1.379 73 H HN 0.007 8.082 8.280 -0.179 0.097 0.501 74 E N -1.732 118.396 120.200 -0.121 0.000 2.265 74 E HA -0.321 nan 4.350 nan 0.000 0.196 74 E C 1.036 177.436 176.600 -0.334 0.000 0.996 74 E CA 2.061 58.345 56.400 -0.193 0.000 0.832 74 E CB -0.014 29.584 29.700 -0.169 0.000 0.756 74 E HN 0.019 8.237 8.360 -0.109 0.077 0.491 75 N N -3.289 115.099 118.700 -0.519 0.000 2.238 75 N HA 0.191 nan 4.740 nan 0.000 0.222 75 N C -1.441 173.755 175.510 -0.523 0.000 1.133 75 N CA -0.070 52.563 53.050 -0.695 0.000 0.854 75 N CB 0.789 38.471 38.487 -1.342 0.000 1.041 75 N HN -0.497 7.424 8.380 -0.548 0.131 0.510 76 N N -2.831 115.680 118.700 -0.314 0.000 2.758 76 N HA -0.464 nan 4.740 nan 0.000 0.248 76 N C -1.564 173.851 175.510 -0.158 0.000 1.076 76 N CA 1.583 54.512 53.050 -0.202 0.000 0.696 76 N CB -1.650 36.725 38.487 -0.186 0.000 0.979 76 N HN -0.025 8.006 8.380 -0.275 0.184 0.550 77 V N -0.790 119.036 119.914 -0.147 0.000 2.417 77 V HA 0.189 nan 4.120 nan 0.000 0.291 77 V C -0.471 175.623 176.094 0.001 0.000 1.024 77 V CA -0.713 61.540 62.300 -0.078 0.000 0.861 77 V CB 0.948 32.700 31.823 -0.118 0.000 0.985 77 V HN 0.061 8.045 8.190 -0.170 0.104 0.436 78 T N -0.464 114.106 114.554 0.026 0.000 3.010 78 T HA 0.275 nan 4.350 nan 0.000 0.257 78 T C 1.696 176.423 174.700 0.045 0.000 1.020 78 T CA 0.470 62.610 62.100 0.068 0.000 0.938 78 T CB 0.746 69.643 68.868 0.050 0.000 1.049 78 T HN 0.386 8.637 8.240 0.018 0.000 0.522 79 I N -0.894 119.659 120.570 -0.030 0.000 2.229 79 I HA -0.405 nan 4.170 nan 0.000 0.250 79 I C 0.614 176.631 176.117 -0.167 0.000 1.096 79 I CA 3.007 64.206 61.300 -0.169 0.000 1.358 79 I CB -0.670 37.098 38.000 -0.387 0.000 1.047 79 I HN -0.013 8.184 8.210 -0.022 0.000 0.422 80 W N -2.268 119.120 121.300 0.146 0.000 3.114 80 W HA 0.092 nan 4.660 nan 0.000 0.279 80 W C 0.733 177.451 176.519 0.332 0.000 1.277 80 W CA -0.230 57.301 57.345 0.311 0.000 1.630 80 W CB 0.517 30.088 29.460 0.184 0.000 1.087 80 W HN -0.596 7.619 8.180 0.122 0.038 0.637 81 D N -0.373 120.218 120.400 0.318 0.000 2.218 81 D HA -0.419 nan 4.640 nan 0.000 0.194 81 D C 2.417 178.754 176.300 0.062 0.000 1.007 81 D CA 3.761 57.870 54.000 0.181 0.000 0.879 81 D CB -0.825 40.060 40.800 0.143 0.000 0.918 81 D HN -0.022 8.490 8.370 0.236 0.000 0.449 82 E N -0.899 119.204 120.200 -0.162 0.000 2.204 82 E HA -0.217 nan 4.350 nan 0.000 0.194 82 E C 1.543 177.812 176.600 -0.551 0.000 0.989 82 E CA 2.523 58.581 56.400 -0.570 0.000 0.824 82 E CB -0.392 28.561 29.700 -1.244 0.000 0.756 82 E HN 0.205 8.480 8.360 -0.109 0.020 0.477 83 W N -4.334 117.082 121.300 0.194 0.000 3.290 83 W HA 0.076 nan 4.660 nan 0.000 0.287 83 W C -0.413 176.194 176.519 0.146 0.000 1.288 83 W CA -0.173 57.288 57.345 0.195 0.000 1.725 83 W CB 0.356 30.009 29.460 0.322 0.000 1.103 83 W HN -0.300 8.096 8.180 0.419 0.035 0.670 84 A N -0.637 122.328 122.820 0.242 0.000 2.310 84 A HA 0.108 nan 4.320 nan 0.000 0.299 84 A C -0.375 177.266 177.584 0.094 0.000 1.147 84 A CA -0.844 51.294 52.037 0.167 0.000 0.818 84 A CB 1.097 20.187 19.000 0.150 0.000 1.096 84 A HN -0.709 7.489 8.150 0.181 0.061 0.495 85 D N 4.060 124.506 120.400 0.077 0.000 2.346 85 D HA -0.144 nan 4.640 nan 0.000 0.249 85 D C 1.288 177.615 176.300 0.045 0.000 1.308 85 D CA -0.855 53.176 54.000 0.051 0.000 0.987 85 D CB 0.482 41.306 40.800 0.042 0.000 1.114 85 D HN 0.189 8.609 8.370 0.083 0.000 0.529 86 E N -0.862 119.358 120.200 0.033 0.000 2.130 86 E HA -0.359 nan 4.350 nan 0.000 0.196 86 E C 0.164 176.788 176.600 0.039 0.000 0.998 86 E CA 3.099 59.518 56.400 0.032 0.000 0.806 86 E CB -0.114 29.599 29.700 0.022 0.000 0.738 86 E HN 0.517 8.894 8.360 0.028 0.000 0.459 87 N N -4.165 114.558 118.700 0.039 0.000 2.398 87 N HA 0.008 nan 4.740 nan 0.000 0.188 87 N C 0.003 175.545 175.510 0.053 0.000 1.122 87 N CA -0.153 52.923 53.050 0.042 0.000 0.866 87 N CB -0.348 38.159 38.487 0.034 0.000 0.970 87 N HN -0.270 8.188 8.380 0.035 -0.057 0.462 88 G N -1.719 107.116 108.800 0.058 0.000 2.199 88 G HA2 -0.399 nan 3.960 nan 0.000 0.254 88 G HA3 -0.399 nan 3.960 nan 0.000 0.254 88 G C -1.084 173.861 174.900 0.075 0.000 0.982 88 G CA 0.062 45.196 45.100 0.056 0.000 0.632 88 G HN 0.103 8.252 8.290 0.058 0.176 0.529 89 D N 1.731 122.172 120.400 0.068 0.000 2.345 89 D HA 0.275 nan 4.640 nan 0.000 0.247 89 D C -0.005 176.336 176.300 0.068 0.000 1.108 89 D CA 1.276 55.315 54.000 0.066 0.000 0.894 89 D CB 0.584 41.405 40.800 0.035 0.000 1.203 89 D HN -0.353 8.166 8.370 0.056 -0.116 0.430 90 L N 0.177 121.435 121.223 0.058 0.000 2.585 90 L HA 0.124 nan 4.340 nan 0.000 0.226 90 L C -0.388 176.463 176.870 -0.032 0.000 1.113 90 L CA -0.159 54.699 54.840 0.031 0.000 0.876 90 L CB 0.563 42.615 42.059 -0.013 0.000 1.072 90 L HN 0.351 8.620 8.230 0.064 0.000 0.468 91 G N -2.210 106.564 108.800 -0.044 0.000 2.760 91 G HA2 -0.324 nan 3.960 nan 0.000 0.246 91 G HA3 -0.324 nan 3.960 nan 0.000 0.246 91 G C -2.546 172.272 174.900 -0.138 0.000 1.359 91 G CA -0.713 44.339 45.100 -0.079 0.000 0.861 91 G HN -0.569 7.657 8.290 -0.024 0.050 0.541 92 P HA 0.079 nan 4.420 nan 0.000 0.231 92 P C -0.788 176.346 177.300 -0.277 0.000 1.756 92 P CA -0.229 62.747 63.100 -0.205 0.000 0.990 92 P CB -1.572 30.012 31.700 -0.193 0.000 1.973 93 V N -8.177 111.545 119.914 -0.320 0.000 3.743 93 V HA 0.073 nan 4.120 nan 0.000 0.274 93 V C 0.680 176.469 176.094 -0.508 0.000 1.001 93 V CA -2.426 59.595 62.300 -0.465 0.000 0.890 93 V CB 0.698 32.223 31.823 -0.496 0.000 1.225 93 V HN -0.229 7.736 8.190 -0.281 0.057 0.411 94 Y N 0.492 120.475 120.300 -0.529 0.000 2.100 94 Y HA -0.587 nan 4.550 nan 0.000 0.267 94 Y C 1.970 177.325 175.900 -0.909 0.000 1.250 94 Y CA 4.247 61.798 58.100 -0.915 0.000 1.105 94 Y CB -1.045 36.384 38.460 -1.718 0.000 0.924 94 Y HN 0.299 7.880 8.280 -1.165 0.000 0.508 95 G N -3.073 105.386 108.800 -0.568 0.000 2.440 95 G HA2 -0.468 nan 3.960 nan 0.000 0.218 95 G HA3 -0.468 nan 3.960 nan 0.000 0.218 95 G C 1.180 175.965 174.900 -0.191 0.000 1.154 95 G CA 1.698 46.573 45.100 -0.374 0.000 0.767 95 G HN 0.348 8.307 8.290 -0.552 0.000 0.552 96 K N 1.327 121.602 120.400 -0.209 0.000 2.057 96 K HA -0.227 nan 4.320 nan 0.000 0.206 96 K C 2.375 178.966 176.600 -0.015 0.000 1.050 96 K CA 2.372 58.585 56.287 -0.123 0.000 0.935 96 K CB -0.241 32.163 32.500 -0.159 0.000 0.715 96 K HN -0.213 7.867 8.250 -0.282 0.000 0.439 97 Q N -1.228 118.568 119.800 -0.006 0.000 2.079 97 Q HA -0.266 nan 4.340 nan 0.000 0.200 97 Q C 2.839 179.103 176.000 0.441 0.000 0.974 97 Q CA 2.473 58.393 55.803 0.196 0.000 0.840 97 Q CB -0.425 28.430 28.738 0.195 0.000 0.898 97 Q HN -0.716 7.482 8.270 -0.120 0.000 0.430 98 W N -1.912 119.463 121.300 0.125 0.000 2.388 98 W HA -0.219 nan 4.660 nan 0.000 0.294 98 W C 1.993 178.596 176.519 0.140 0.000 1.212 98 W CA 2.141 59.578 57.345 0.153 0.000 1.271 98 W CB -0.338 29.226 29.460 0.173 0.000 1.126 98 W HN 0.366 8.756 8.180 0.350 0.000 0.535 99 R N -5.635 115.051 120.500 0.310 0.000 2.335 99 R HA 0.167 nan 4.340 nan 0.000 0.210 99 R C -0.013 176.354 176.300 0.112 0.000 0.892 99 R CA -0.806 55.395 56.100 0.168 0.000 1.048 99 R CB 0.930 31.266 30.300 0.060 0.000 1.067 99 R HN -0.718 7.710 8.270 0.263 0.000 0.524 100 A N -1.587 121.321 122.820 0.146 0.000 3.464 100 A HA 0.124 nan 4.320 nan 0.000 0.243 100 A C -1.942 175.832 177.584 0.317 0.000 1.100 100 A CA -0.093 52.035 52.037 0.152 0.000 0.957 100 A CB 0.413 19.351 19.000 -0.104 0.000 1.340 100 A HN -0.113 8.145 8.150 0.179 0.000 0.645 101 W N 2.767 124.149 121.300 0.137 0.000 2.397 101 W HA -0.002 nan 4.660 nan 0.000 0.327 101 W C -2.713 173.864 176.519 0.096 0.000 1.421 101 W CA -1.336 56.066 57.345 0.096 0.000 1.288 101 W CB 0.612 30.101 29.460 0.048 0.000 1.312 101 W HN -0.219 8.218 8.180 0.429 0.000 0.559 102 P HA 0.089 nan 4.420 nan 0.000 0.275 102 P C -1.395 175.870 177.300 -0.058 0.000 1.276 102 P CA -0.448 62.564 63.100 -0.147 0.000 0.782 102 P CB -0.157 31.444 31.700 -0.165 0.000 0.851 103 T N 3.048 117.595 114.554 -0.012 0.000 2.828 103 T HA 0.292 nan 4.350 nan 0.000 0.290 103 T C 0.339 175.027 174.700 -0.019 0.000 1.019 103 T CA -2.206 59.933 62.100 0.066 0.000 1.031 103 T CB -0.693 68.195 68.868 0.035 0.000 1.001 103 T HN -0.071 8.079 8.240 -0.149 0.000 0.531 104 P HA -0.118 nan 4.420 nan 0.000 0.216 104 P C -0.661 176.620 177.300 -0.031 0.000 1.150 104 P CA 1.986 65.078 63.100 -0.014 0.000 0.837 104 P CB -0.278 31.425 31.700 0.007 0.000 0.786 105 D N -5.830 114.553 120.400 -0.029 0.000 2.325 105 D HA -0.045 nan 4.640 nan 0.000 0.234 105 D C 0.494 176.763 176.300 -0.051 0.000 1.122 105 D CA -0.717 53.264 54.000 -0.031 0.000 0.850 105 D CB -1.028 39.762 40.800 -0.017 0.000 0.921 105 D HN -0.049 8.284 8.370 -0.019 0.026 0.513 106 G N -0.353 108.391 108.800 -0.093 0.000 2.195 106 G HA2 -0.530 nan 3.960 nan 0.000 0.246 106 G HA3 -0.530 nan 3.960 nan 0.000 0.246 106 G C -0.530 174.253 174.900 -0.194 0.000 0.984 106 G CA 0.132 45.157 45.100 -0.125 0.000 0.633 106 G HN -0.189 7.967 8.290 -0.102 0.072 0.525 107 R N -0.633 119.766 120.500 -0.168 0.000 2.652 107 R HA 0.014 nan 4.340 nan 0.000 0.272 107 R C -1.263 174.839 176.300 -0.329 0.000 1.162 107 R CA -0.329 55.694 56.100 -0.128 0.000 1.199 107 R CB 1.099 31.380 30.300 -0.032 0.000 1.166 107 R HN -0.515 7.793 8.270 -0.116 -0.108 0.597 108 H N -3.310 115.797 119.070 0.061 0.000 2.865 108 H HA 0.389 nan 4.556 nan 0.000 0.362 108 H C -1.027 174.356 175.328 0.092 0.000 1.114 108 H CA -0.603 55.498 56.048 0.089 0.000 1.208 108 H CB 2.825 32.622 29.762 0.059 0.000 1.727 108 H HN 0.126 8.471 8.280 0.109 0.000 0.534 109 I N 3.844 124.555 120.570 0.234 0.000 2.336 109 I HA 0.014 nan 4.170 nan 0.000 0.292 109 I C -1.139 175.072 176.117 0.157 0.000 0.991 109 I CA -1.951 59.433 61.300 0.140 0.000 1.227 109 I CB 0.786 38.818 38.000 0.053 0.000 1.366 109 I HN 0.321 8.719 8.210 0.314 0.000 0.466 110 D N 7.733 128.202 120.400 0.115 0.000 2.468 110 D HA 0.142 nan 4.640 nan 0.000 0.218 110 D C 0.265 176.631 176.300 0.110 0.000 1.155 110 D CA -1.869 52.205 54.000 0.123 0.000 0.924 110 D CB -0.007 40.855 40.800 0.103 0.000 1.029 110 D HN 0.424 8.849 8.370 0.091 0.000 0.515 111 Q N 4.669 124.533 119.800 0.107 0.000 2.135 111 Q HA -0.366 nan 4.340 nan 0.000 0.204 111 Q C 2.358 178.384 176.000 0.042 0.000 0.981 111 Q CA 3.388 59.208 55.803 0.028 0.000 0.856 111 Q CB 0.116 28.846 28.738 -0.013 0.000 0.902 111 Q HN -0.080 8.283 8.270 0.154 0.000 0.425 112 I N -2.186 118.467 120.570 0.139 0.000 2.353 112 I HA -0.262 nan 4.170 nan 0.000 0.248 112 I C 1.766 177.981 176.117 0.164 0.000 1.119 112 I CA 2.573 63.970 61.300 0.162 0.000 1.417 112 I CB -1.217 36.976 38.000 0.322 0.000 1.078 112 I HN -0.215 8.178 8.210 0.202 -0.062 0.421 113 T N 3.440 118.132 114.554 0.229 0.000 2.821 113 T HA -0.228 nan 4.350 nan 0.000 0.267 113 T C 2.128 176.875 174.700 0.078 0.000 1.046 113 T CA 5.176 67.382 62.100 0.178 0.000 1.139 113 T CB -0.380 68.607 68.868 0.199 0.000 0.871 113 T HN -0.250 8.423 8.240 0.255 -0.279 0.454 114 T N 4.952 119.539 114.554 0.056 0.000 2.652 114 T HA -0.291 nan 4.350 nan 0.000 0.267 114 T C 1.605 176.303 174.700 -0.004 0.000 1.039 114 T CA 5.136 67.244 62.100 0.014 0.000 1.153 114 T CB -0.578 68.284 68.868 -0.010 0.000 0.863 114 T HN -0.124 8.159 8.240 0.071 0.000 0.428 115 V N 2.391 122.302 119.914 -0.005 0.000 2.332 115 V HA -0.398 nan 4.120 nan 0.000 0.248 115 V C 1.654 177.709 176.094 -0.065 0.000 1.055 115 V CA 4.636 66.926 62.300 -0.017 0.000 1.038 115 V CB -0.942 30.897 31.823 0.026 0.000 0.651 115 V HN -0.055 8.138 8.190 0.005 0.000 0.450 116 L N -1.244 119.942 121.223 -0.061 0.000 1.990 116 L HA -0.572 nan 4.340 nan 0.000 0.213 116 L C 2.016 178.851 176.870 -0.059 0.000 1.072 116 L CA 3.610 58.400 54.840 -0.084 0.000 0.755 116 L CB -0.594 41.427 42.059 -0.063 0.000 0.889 116 L HN 0.354 8.567 8.230 -0.027 0.000 0.432 117 N N -1.657 117.027 118.700 -0.027 0.000 2.244 117 N HA -0.301 nan 4.740 nan 0.000 0.183 117 N C 2.645 178.137 175.510 -0.029 0.000 1.016 117 N CA 3.112 56.150 53.050 -0.020 0.000 0.866 117 N CB -0.320 38.166 38.487 -0.003 0.000 0.980 117 N HN -0.221 8.152 8.380 -0.011 0.000 0.430 118 Q N 0.412 120.194 119.800 -0.031 0.000 2.079 118 Q HA -0.268 nan 4.340 nan 0.000 0.200 118 Q C 2.698 178.673 176.000 -0.042 0.000 0.974 118 Q CA 3.289 59.075 55.803 -0.029 0.000 0.840 118 Q CB 0.118 28.845 28.738 -0.019 0.000 0.898 118 Q HN 0.024 8.185 8.270 -0.030 0.091 0.430 119 L N -1.154 120.028 121.223 -0.068 0.000 2.141 119 L HA -0.284 nan 4.340 nan 0.000 0.209 119 L C 1.975 178.802 176.870 -0.071 0.000 1.094 119 L CA 2.798 57.585 54.840 -0.087 0.000 0.763 119 L CB -0.189 41.777 42.059 -0.155 0.000 0.908 119 L HN -0.014 8.168 8.230 -0.079 0.000 0.437 120 K N -3.670 116.694 120.400 -0.060 0.000 2.361 120 K HA -0.086 nan 4.320 nan 0.000 0.196 120 K C 1.035 177.614 176.600 -0.035 0.000 1.039 120 K CA 1.958 58.217 56.287 -0.047 0.000 1.001 120 K CB 0.566 33.042 32.500 -0.041 0.000 0.795 120 K HN -0.208 7.927 8.250 -0.061 0.079 0.495 121 N N -2.604 116.077 118.700 -0.032 0.000 2.382 121 N HA 0.064 nan 4.740 nan 0.000 0.200 121 N C -0.773 174.723 175.510 -0.024 0.000 1.122 121 N CA 1.244 54.280 53.050 -0.024 0.000 0.870 121 N CB 2.518 40.994 38.487 -0.018 0.000 1.176 121 N HN -0.300 7.949 8.380 -0.035 0.110 0.474 122 D N -0.677 119.707 120.400 -0.026 0.000 2.849 122 D HA 0.470 nan 4.640 nan 0.000 0.314 122 D C -1.453 174.830 176.300 -0.029 0.000 1.210 122 D CA -2.484 51.501 54.000 -0.024 0.000 0.756 122 D CB 0.444 41.234 40.800 -0.017 0.000 1.222 122 D HN -0.042 8.199 8.370 -0.029 0.112 0.521 123 P HA -0.083 nan 4.420 nan 0.000 0.222 123 P C -0.250 177.010 177.300 -0.065 0.000 1.147 123 P CA 1.456 64.523 63.100 -0.054 0.000 0.790 123 P CB 0.268 31.928 31.700 -0.067 0.000 0.780 124 D N -3.011 117.355 120.400 -0.056 0.000 2.363 124 D HA -0.064 nan 4.640 nan 0.000 0.226 124 D C 0.325 176.614 176.300 -0.019 0.000 1.020 124 D CA 0.401 54.366 54.000 -0.058 0.000 0.892 124 D CB -0.687 40.087 40.800 -0.042 0.000 0.900 124 D HN 0.107 8.412 8.370 -0.045 0.038 0.531 125 S N -0.107 115.591 115.700 -0.004 0.000 2.560 125 S HA -0.121 nan 4.470 nan 0.000 0.284 125 S C -0.200 174.434 174.600 0.057 0.000 1.327 125 S CA 0.673 58.885 58.200 0.020 0.000 1.055 125 S CB 0.558 63.766 63.200 0.014 0.000 0.868 125 S HN -0.643 7.571 8.310 -0.014 0.088 0.506 126 R N 6.351 126.887 120.500 0.061 0.000 2.427 126 R HA 0.147 nan 4.340 nan 0.000 0.262 126 R C 0.142 176.482 176.300 0.067 0.000 0.943 126 R CA 0.863 57.015 56.100 0.087 0.000 1.081 126 R CB -0.193 30.149 30.300 0.071 0.000 1.166 126 R HN 0.489 8.784 8.270 0.040 0.000 0.534 127 R N -1.522 119.005 120.500 0.045 0.000 2.577 127 R HA 0.112 nan 4.340 nan 0.000 0.344 127 R C -0.923 175.381 176.300 0.006 0.000 1.037 127 R CA -0.563 55.547 56.100 0.017 0.000 1.102 127 R CB 0.764 31.060 30.300 -0.007 0.000 1.313 127 R HN -0.624 7.586 8.270 0.043 0.085 0.561 128 I N 2.192 122.794 120.570 0.052 0.000 2.278 128 I HA -0.045 nan 4.170 nan 0.000 0.300 128 I C -1.799 174.346 176.117 0.047 0.000 1.174 128 I CA 0.414 61.758 61.300 0.074 0.000 1.347 128 I CB -1.305 36.788 38.000 0.155 0.000 1.473 128 I HN 0.113 8.376 8.210 0.088 0.000 0.595 129 I N 6.669 127.173 120.570 -0.109 0.000 2.608 129 I HA 0.585 nan 4.170 nan 0.000 0.295 129 I C -1.257 174.561 176.117 -0.499 0.000 1.049 129 I CA -1.176 59.923 61.300 -0.336 0.000 1.063 129 I CB 3.893 41.654 38.000 -0.399 0.000 1.248 129 I HN -0.364 7.763 8.210 -0.114 0.015 0.424 130 V N 5.776 125.181 119.914 -0.848 0.000 2.604 130 V HA 0.552 nan 4.120 nan 0.000 0.305 130 V C -2.133 173.435 176.094 -0.877 0.000 1.043 130 V CA -1.758 60.012 62.300 -0.883 0.000 0.888 130 V CB 2.600 33.657 31.823 -1.276 0.000 0.995 130 V HN 0.605 8.159 8.190 -1.061 0.000 0.429 131 S N 4.647 120.080 115.700 -0.445 0.000 2.521 131 S HA 0.501 nan 4.470 nan 0.000 0.295 131 S C -0.903 173.902 174.600 0.342 0.000 1.098 131 S CA -2.177 55.930 58.200 -0.156 0.000 0.999 131 S CB 1.686 64.780 63.200 -0.177 0.000 1.034 131 S HN 0.251 8.708 8.310 -0.327 -0.343 0.483 132 A N 6.414 129.519 122.820 0.476 0.000 2.303 132 A HA 0.223 nan 4.320 nan 0.000 0.217 132 A C -0.560 177.247 177.584 0.371 0.000 1.205 132 A CA -0.224 52.092 52.037 0.465 0.000 0.875 132 A CB 1.302 20.608 19.000 0.509 0.000 0.910 132 A HN 1.079 9.499 8.150 0.450 0.000 0.501 133 W N 0.884 122.365 121.300 0.301 0.000 1.864 133 W HA -0.006 nan 4.660 nan 0.000 0.425 133 W C -1.936 174.733 176.519 0.251 0.000 0.791 133 W CA -0.802 56.682 57.345 0.232 0.000 1.650 133 W CB -0.768 28.852 29.460 0.266 0.000 1.791 133 W HN -0.633 7.898 8.180 0.658 0.044 0.266 134 N N 6.010 124.581 118.700 -0.215 0.000 2.602 134 N HA 0.044 nan 4.740 nan 0.000 0.238 134 N C 0.843 176.081 175.510 -0.453 0.000 1.084 134 N CA -0.746 52.031 53.050 -0.454 0.000 0.952 134 N CB 0.150 38.064 38.487 -0.954 0.000 1.244 134 N HN -0.487 7.675 8.380 -0.288 0.045 0.512 135 V N 5.026 124.773 119.914 -0.277 0.000 2.324 135 V HA -0.367 nan 4.120 nan 0.000 0.250 135 V C 1.690 177.658 176.094 -0.210 0.000 1.060 135 V CA 3.045 65.195 62.300 -0.250 0.000 1.042 135 V CB -0.424 31.390 31.823 -0.015 0.000 0.650 135 V HN 0.076 8.232 8.190 -0.057 0.000 0.450 136 G N -2.511 106.181 108.800 -0.180 0.000 2.509 136 G HA2 -0.274 nan 3.960 nan 0.000 0.218 136 G HA3 -0.274 nan 3.960 nan 0.000 0.218 136 G C -0.064 174.717 174.900 -0.199 0.000 1.124 136 G CA 1.547 46.553 45.100 -0.158 0.000 0.776 136 G HN -0.094 8.169 8.290 -0.168 -0.074 0.547 137 E N -1.488 118.544 120.200 -0.279 0.000 2.526 137 E HA 0.199 nan 4.350 nan 0.000 0.208 137 E C 1.531 177.969 176.600 -0.271 0.000 0.997 137 E CA -0.911 55.330 56.400 -0.265 0.000 0.961 137 E CB 0.310 29.823 29.700 -0.313 0.000 1.030 137 E HN -0.532 7.675 8.360 -0.342 -0.052 0.483 138 L N 0.492 121.529 121.223 -0.311 0.000 2.042 138 L HA -0.370 nan 4.340 nan 0.000 0.210 138 L C 1.598 178.349 176.870 -0.198 0.000 1.076 138 L CA 3.313 57.958 54.840 -0.325 0.000 0.749 138 L CB -0.741 41.084 42.059 -0.391 0.000 0.893 138 L HN -0.663 7.376 8.230 -0.319 0.000 0.432 139 D N -2.428 117.885 120.400 -0.146 0.000 2.263 139 D HA -0.283 nan 4.640 nan 0.000 0.208 139 D C 1.072 177.323 176.300 -0.081 0.000 0.971 139 D CA 2.558 56.504 54.000 -0.090 0.000 0.867 139 D CB -0.746 40.012 40.800 -0.070 0.000 0.929 139 D HN 0.355 8.633 8.370 -0.154 0.000 0.492 140 K N -2.491 117.843 120.400 -0.109 0.000 2.379 140 K HA -0.020 nan 4.320 nan 0.000 0.194 140 K C -0.406 176.135 176.600 -0.099 0.000 1.031 140 K CA 0.012 56.242 56.287 -0.095 0.000 1.037 140 K CB 0.890 33.323 32.500 -0.110 0.000 0.824 140 K HN -0.490 7.500 8.250 -0.142 0.175 0.516 141 M N -0.591 118.933 119.600 -0.128 0.000 2.185 141 M HA -0.089 nan 4.480 nan 0.000 0.357 141 M C 0.556 176.820 176.300 -0.061 0.000 1.260 141 M CA 0.220 55.439 55.300 -0.134 0.000 1.124 141 M CB 0.934 33.409 32.600 -0.208 0.000 1.600 141 M HN -0.644 7.394 8.290 -0.142 0.166 0.467 142 A N 5.761 128.570 122.820 -0.018 0.000 2.131 142 A HA -0.176 nan 4.320 nan 0.000 0.220 142 A C -1.148 176.519 177.584 0.139 0.000 1.158 142 A CA 2.267 54.358 52.037 0.090 0.000 0.665 142 A CB 0.317 19.415 19.000 0.164 0.000 0.795 142 A HN 0.709 8.833 8.150 -0.043 0.000 0.460 143 L N -6.056 115.191 121.223 0.039 0.000 2.666 143 L HA 0.077 nan 4.340 nan 0.000 0.259 143 L C -2.356 174.500 176.870 -0.024 0.000 0.919 143 L CA -0.708 54.156 54.840 0.040 0.000 0.927 143 L CB 2.678 44.729 42.059 -0.014 0.000 1.423 143 L HN -0.779 7.376 8.230 -0.039 0.052 0.426 144 A N 5.099 127.932 122.820 0.022 0.000 2.462 144 A HA 0.330 nan 4.320 nan 0.000 0.243 144 A C -1.507 176.142 177.584 0.109 0.000 1.076 144 A CA -1.107 50.938 52.037 0.014 0.000 0.773 144 A CB -0.243 18.836 19.000 0.132 0.000 1.010 144 A HN 0.272 8.463 8.150 0.069 0.000 0.493 145 P HA -0.100 nan 4.420 nan 0.000 0.261 145 P C -0.468 177.062 177.300 0.384 0.000 1.183 145 P CA 0.445 63.639 63.100 0.157 0.000 0.761 145 P CB 0.075 31.829 31.700 0.090 0.000 0.785 146 C N 2.786 122.276 119.300 0.317 0.000 2.485 146 C HA -0.043 nan 4.460 nan 0.000 0.278 146 C C 0.265 175.445 174.990 0.317 0.000 1.356 146 C CA 1.614 60.768 59.018 0.227 0.000 1.747 146 C CB -0.054 27.725 27.740 0.064 0.000 2.001 146 C HN 0.320 8.744 8.230 0.324 0.000 0.501 147 H N -0.461 118.945 119.070 0.561 0.000 2.908 147 H HA 0.098 nan 4.556 nan 0.000 0.269 147 H C -0.183 175.524 175.328 0.632 0.000 1.303 147 H CA -1.067 55.292 56.048 0.518 0.000 1.341 147 H CB -0.876 29.215 29.762 0.549 0.000 1.519 147 H HN -0.427 8.123 8.280 0.449 0.000 0.505 148 A N 5.687 128.880 122.820 0.622 0.000 2.030 148 A HA 0.082 nan 4.320 nan 0.000 0.215 148 A C -1.884 176.095 177.584 0.658 0.000 1.164 148 A CA 1.148 53.567 52.037 0.637 0.000 0.697 148 A CB 1.740 21.002 19.000 0.438 0.000 0.827 148 A HN 0.299 8.763 8.150 0.523 0.000 0.457 149 F N -3.137 117.038 119.950 0.376 0.000 2.650 149 F HA 0.588 nan 4.527 nan 0.000 0.310 149 F C -3.093 172.836 175.800 0.214 0.000 1.112 149 F CA -0.626 57.489 58.000 0.192 0.000 0.986 149 F CB 3.769 42.818 39.000 0.082 0.000 1.285 149 F HN -0.844 7.834 8.300 0.630 0.000 0.440 150 F N 1.442 121.416 119.950 0.040 0.000 2.641 150 F HA 0.796 nan 4.527 nan 0.000 0.308 150 F C -3.417 172.281 175.800 -0.170 0.000 1.105 150 F CA -1.715 56.261 58.000 -0.039 0.000 0.964 150 F CB 3.098 41.982 39.000 -0.192 0.000 1.294 150 F HN 0.411 8.322 8.300 -0.648 0.000 0.442 151 Q N -0.156 119.683 119.800 0.064 0.000 2.337 151 Q HA 0.706 nan 4.340 nan 0.000 0.270 151 Q C -1.790 174.204 176.000 -0.010 0.000 1.043 151 Q CA -1.943 53.864 55.803 0.007 0.000 0.794 151 Q CB 4.389 33.195 28.738 0.115 0.000 1.281 151 Q HN 0.387 8.728 8.270 0.120 0.000 0.446 152 F N 5.340 125.403 119.950 0.188 0.000 2.380 152 F HA 0.629 nan 4.527 nan 0.000 0.321 152 F C -1.281 174.657 175.800 0.230 0.000 1.103 152 F CA -0.498 57.621 58.000 0.200 0.000 1.067 152 F CB 2.617 41.706 39.000 0.149 0.000 1.265 152 F HN 0.477 8.931 8.300 0.258 0.000 0.517 153 Y N -1.166 119.303 120.300 0.283 0.000 2.521 153 Y HA 0.290 nan 4.550 nan 0.000 0.332 153 Y C -3.116 172.858 175.900 0.123 0.000 1.121 153 Y CA -0.418 57.772 58.100 0.151 0.000 1.037 153 Y CB 3.757 42.281 38.460 0.106 0.000 1.330 153 Y HN 0.088 8.689 8.280 0.536 0.000 0.452 154 V N 5.206 124.902 119.914 -0.364 0.000 2.487 154 V HA 0.670 nan 4.120 nan 0.000 0.298 154 V C -1.643 174.119 176.094 -0.554 0.000 1.028 154 V CA -1.055 61.057 62.300 -0.313 0.000 0.860 154 V CB 1.873 33.596 31.823 -0.168 0.000 0.991 154 V HN 0.509 8.415 8.190 -0.473 0.000 0.427 155 A N 6.825 129.441 122.820 -0.340 0.000 2.488 155 A HA 0.467 nan 4.320 nan 0.000 0.298 155 A C -1.555 175.978 177.584 -0.084 0.000 1.044 155 A CA -0.740 51.153 52.037 -0.241 0.000 0.693 155 A CB 2.222 21.131 19.000 -0.151 0.000 1.272 155 A HN 0.467 8.509 8.150 -0.180 0.000 0.402 156 D N 1.386 121.750 120.400 -0.060 0.000 2.708 156 D HA -0.318 nan 4.640 nan 0.000 0.236 156 D C -0.017 176.268 176.300 -0.026 0.000 1.146 156 D CA 1.335 55.319 54.000 -0.028 0.000 0.662 156 D CB -1.764 39.035 40.800 -0.003 0.000 1.059 156 D HN 0.578 8.905 8.370 -0.071 0.000 0.428 157 G N -6.058 102.716 108.800 -0.044 0.000 2.203 157 G HA2 -0.584 nan 3.960 nan 0.000 0.263 157 G HA3 -0.584 nan 3.960 nan 0.000 0.263 157 G C -1.369 173.515 174.900 -0.027 0.000 1.012 157 G CA 0.304 45.382 45.100 -0.037 0.000 0.749 157 G HN 0.326 8.566 8.290 -0.061 0.013 0.512 158 K N -1.222 119.165 120.400 -0.021 0.000 2.259 158 K HA 0.725 nan 4.320 nan 0.000 0.252 158 K C -2.127 174.487 176.600 0.024 0.000 0.936 158 K CA -1.769 54.522 56.287 0.007 0.000 0.810 158 K CB 2.921 35.441 32.500 0.035 0.000 1.143 158 K HN -0.331 7.737 8.250 -0.034 0.162 0.427 159 L N 4.273 125.522 121.223 0.045 0.000 2.255 159 L HA 0.405 nan 4.340 nan 0.000 0.289 159 L C -1.767 175.224 176.870 0.201 0.000 1.046 159 L CA -1.206 53.696 54.840 0.103 0.000 0.816 159 L CB 1.091 43.179 42.059 0.049 0.000 1.197 159 L HN 0.630 8.874 8.230 0.024 0.000 0.427 160 S N 6.561 122.439 115.700 0.296 0.000 2.690 160 S HA 0.710 nan 4.470 nan 0.000 0.291 160 S C -2.207 172.624 174.600 0.385 0.000 1.138 160 S CA -0.401 57.994 58.200 0.326 0.000 1.013 160 S CB 2.283 65.685 63.200 0.336 0.000 1.053 160 S HN 0.684 9.179 8.310 0.308 0.000 0.539 161 C N 0.648 120.120 119.300 0.287 0.000 2.891 161 C HA 0.525 nan 4.460 nan 0.000 0.342 161 C C -2.530 172.519 174.990 0.098 0.000 1.126 161 C CA -0.798 58.318 59.018 0.162 0.000 1.322 161 C CB 2.987 30.810 27.740 0.139 0.000 1.763 161 C HN 0.545 8.935 8.230 0.267 0.000 0.491 162 Q N 5.951 125.749 119.800 -0.004 0.000 2.340 162 Q HA 0.873 nan 4.340 nan 0.000 0.268 162 Q C -2.704 173.273 176.000 -0.039 0.000 1.031 162 Q CA -1.336 54.403 55.803 -0.107 0.000 0.804 162 Q CB 4.288 32.961 28.738 -0.108 0.000 1.286 162 Q HN 0.583 8.849 8.270 -0.007 0.000 0.448 163 L N 6.134 127.276 121.223 -0.136 0.000 2.325 163 L HA 0.718 nan 4.340 nan 0.000 0.278 163 L C -2.659 174.126 176.870 -0.142 0.000 1.023 163 L CA -1.057 53.742 54.840 -0.070 0.000 0.811 163 L CB 3.671 45.656 42.059 -0.123 0.000 1.249 163 L HN 0.472 8.497 8.230 -0.342 0.000 0.431 164 Y N 7.073 127.312 120.300 -0.101 0.000 2.342 164 Y HA 0.415 nan 4.550 nan 0.000 0.338 164 Y C -2.617 173.229 175.900 -0.090 0.000 0.965 164 Y CA -1.905 56.071 58.100 -0.207 0.000 1.159 164 Y CB 2.574 40.924 38.460 -0.184 0.000 1.157 164 Y HN 0.699 9.138 8.280 0.265 0.000 0.486 165 Q N 8.218 127.648 119.800 -0.618 0.000 2.347 165 Q HA 0.498 nan 4.340 nan 0.000 0.262 165 Q C -0.006 175.770 176.000 -0.374 0.000 0.980 165 Q CA -2.212 53.492 55.803 -0.166 0.000 0.867 165 Q CB 2.412 31.244 28.738 0.156 0.000 1.242 165 Q HN 0.860 8.492 8.270 -1.064 0.000 0.453 166 R N 5.701 126.159 120.500 -0.070 0.000 2.115 166 R HA -0.190 nan 4.340 nan 0.000 0.226 166 R C 0.007 176.336 176.300 0.048 0.000 1.100 166 R CA 2.316 58.407 56.100 -0.015 0.000 0.980 166 R CB 0.719 31.053 30.300 0.057 0.000 0.875 166 R HN 0.388 8.725 8.270 0.110 0.000 0.445 167 S N -2.966 112.800 115.700 0.111 0.000 2.572 167 S HA 0.403 nan 4.470 nan 0.000 0.274 167 S C -1.652 173.038 174.600 0.151 0.000 1.150 167 S CA -1.229 57.071 58.200 0.168 0.000 0.944 167 S CB 2.347 65.690 63.200 0.239 0.000 1.071 167 S HN -0.682 7.706 8.310 0.131 0.000 0.479 168 C N 6.780 126.098 119.300 0.031 0.000 2.396 168 C HA 0.325 nan 4.460 nan 0.000 0.321 168 C C -1.974 172.715 174.990 -0.503 0.000 1.233 168 C CA -1.083 57.914 59.018 -0.036 0.000 1.440 168 C CB 2.904 30.773 27.740 0.215 0.000 2.110 168 C HN 0.899 9.130 8.230 0.001 0.000 0.473 169 D N 8.175 128.469 120.400 -0.177 0.000 2.428 169 D HA 0.220 nan 4.640 nan 0.000 0.221 169 D C 0.681 177.016 176.300 0.058 0.000 1.123 169 D CA -0.969 53.010 54.000 -0.035 0.000 0.869 169 D CB 0.378 41.380 40.800 0.338 0.000 1.032 169 D HN 0.230 8.617 8.370 0.027 0.000 0.506 170 V N 6.093 126.013 119.914 0.010 0.000 2.380 170 V HA -0.405 nan 4.120 nan 0.000 0.251 170 V C 1.210 177.408 176.094 0.174 0.000 1.063 170 V CA 4.299 66.626 62.300 0.045 0.000 1.055 170 V CB -0.690 31.108 31.823 -0.042 0.000 0.657 170 V HN 0.496 8.632 8.190 -0.089 0.000 0.455 171 F N -1.229 118.764 119.950 0.071 0.000 2.118 171 F HA -0.287 nan 4.527 nan 0.000 0.293 171 F C 0.878 176.695 175.800 0.028 0.000 1.102 171 F CA 4.288 62.306 58.000 0.031 0.000 1.247 171 F CB 0.823 39.719 39.000 -0.173 0.000 1.017 171 F HN -0.696 7.946 8.300 0.352 -0.131 0.475 172 L N -4.426 116.886 121.223 0.148 0.000 2.185 172 L HA -0.078 nan 4.340 nan 0.000 0.198 172 L C 2.200 179.095 176.870 0.041 0.000 1.079 172 L CA 2.336 57.206 54.840 0.050 0.000 0.780 172 L CB 0.034 42.166 42.059 0.122 0.000 0.955 172 L HN -0.865 7.740 8.230 0.269 -0.213 0.462 173 G N -1.086 107.764 108.800 0.083 0.000 2.408 173 G HA2 -0.276 nan 3.960 nan 0.000 0.217 173 G HA3 -0.276 nan 3.960 nan 0.000 0.217 173 G C 1.087 176.084 174.900 0.163 0.000 1.150 173 G CA 1.972 47.130 45.100 0.097 0.000 0.776 173 G HN -0.510 7.858 8.290 0.130 0.000 0.542 174 L N 1.348 122.633 121.223 0.103 0.000 2.093 174 L HA 0.017 nan 4.340 nan 0.000 0.208 174 L C -1.239 175.581 176.870 -0.083 0.000 1.085 174 L CA 3.394 58.247 54.840 0.022 0.000 0.755 174 L CB -1.957 40.096 42.059 -0.011 0.000 0.904 174 L HN -0.389 7.901 8.230 0.100 0.000 0.435 175 P HA -0.248 nan 4.420 nan 0.000 0.218 175 P C 1.569 178.781 177.300 -0.147 0.000 1.149 175 P CA 3.137 66.054 63.100 -0.305 0.000 0.817 175 P CB -0.565 30.901 31.700 -0.390 0.000 0.785 176 F N -1.310 118.555 119.950 -0.141 0.000 2.075 176 F HA -0.442 nan 4.527 nan 0.000 0.297 176 F C 0.853 176.622 175.800 -0.051 0.000 1.113 176 F CA 3.968 61.923 58.000 -0.075 0.000 1.218 176 F CB 0.072 39.069 39.000 -0.005 0.000 0.984 176 F HN -0.924 7.481 8.300 0.203 0.018 0.472 177 A N -0.114 122.880 122.820 0.291 0.000 1.873 177 A HA -0.426 nan 4.320 nan 0.000 0.218 177 A C 1.908 179.521 177.584 0.049 0.000 1.193 177 A CA 3.335 55.507 52.037 0.224 0.000 0.629 177 A CB -0.954 18.227 19.000 0.302 0.000 0.826 177 A HN -0.047 8.306 8.150 0.338 0.000 0.447 178 I N -2.081 118.430 120.570 -0.097 0.000 2.163 178 I HA -0.614 nan 4.170 nan 0.000 0.243 178 I C 1.879 177.636 176.117 -0.601 0.000 1.085 178 I CA 4.002 65.095 61.300 -0.345 0.000 1.347 178 I CB -0.434 37.305 38.000 -0.435 0.000 1.044 178 I HN -0.466 7.688 8.210 -0.093 0.000 0.408 179 A N -1.277 121.249 122.820 -0.490 0.000 1.933 179 A HA -0.360 nan 4.320 nan 0.000 0.218 179 A C 2.150 179.505 177.584 -0.382 0.000 1.175 179 A CA 3.230 54.974 52.037 -0.488 0.000 0.628 179 A CB -1.051 17.762 19.000 -0.312 0.000 0.814 179 A HN -0.403 7.509 8.150 -0.396 0.000 0.444 180 S N -0.518 114.967 115.700 -0.358 0.000 2.356 180 S HA -0.281 nan 4.470 nan 0.000 0.223 180 S C 2.027 176.285 174.600 -0.570 0.000 1.032 180 S CA 3.511 61.473 58.200 -0.397 0.000 1.005 180 S CB 0.016 63.035 63.200 -0.301 0.000 0.867 180 S HN -0.023 8.031 8.310 -0.300 0.076 0.449 181 Y N 0.191 120.231 120.300 -0.433 0.000 2.337 181 Y HA -0.236 nan 4.550 nan 0.000 0.293 181 Y C 1.700 177.257 175.900 -0.570 0.000 1.123 181 Y CA 3.126 60.909 58.100 -0.529 0.000 1.201 181 Y CB -0.207 37.864 38.460 -0.648 0.000 1.011 181 Y HN -0.073 7.992 8.280 -0.357 0.000 0.545 182 A N 0.143 122.577 122.820 -0.644 0.000 1.972 182 A HA -0.302 nan 4.320 nan 0.000 0.219 182 A C 1.750 179.326 177.584 -0.012 0.000 1.169 182 A CA 2.925 54.698 52.037 -0.440 0.000 0.635 182 A CB -0.894 17.560 19.000 -0.910 0.000 0.810 182 A HN 0.197 7.862 8.150 -0.807 0.000 0.446 183 L N -0.827 120.384 121.223 -0.019 0.000 2.005 183 L HA -0.259 nan 4.340 nan 0.000 0.207 183 L C 1.564 178.421 176.870 -0.021 0.000 1.072 183 L CA 2.893 57.746 54.840 0.023 0.000 0.744 183 L CB -0.156 41.796 42.059 -0.179 0.000 0.895 183 L HN -0.295 7.822 8.230 -0.171 0.010 0.433 184 L N -1.380 119.779 121.223 -0.107 0.000 2.042 184 L HA -0.386 nan 4.340 nan 0.000 0.210 184 L C 1.824 178.745 176.870 0.085 0.000 1.076 184 L CA 3.342 58.155 54.840 -0.045 0.000 0.749 184 L CB -0.582 41.416 42.059 -0.102 0.000 0.893 184 L HN -0.403 7.703 8.230 -0.207 0.000 0.432 185 V N -1.602 118.407 119.914 0.157 0.000 2.407 185 V HA -0.524 nan 4.120 nan 0.000 0.248 185 V C 2.053 178.206 176.094 0.099 0.000 1.055 185 V CA 4.779 67.211 62.300 0.219 0.000 1.049 185 V CB -1.306 30.658 31.823 0.236 0.000 0.662 185 V HN -0.059 8.186 8.190 0.091 0.000 0.455 186 H N -0.374 118.742 119.070 0.076 0.000 2.389 186 H HA -0.214 nan 4.556 nan 0.000 0.299 186 H C 2.598 177.962 175.328 0.060 0.000 1.081 186 H CA 3.926 60.026 56.048 0.087 0.000 1.345 186 H CB 0.059 29.901 29.762 0.133 0.000 1.393 186 H HN -0.522 7.826 8.280 0.314 0.121 0.520 187 M N -0.164 119.501 119.600 0.107 0.000 2.123 187 M HA -0.358 nan 4.480 nan 0.000 0.263 187 M C 2.233 178.518 176.300 -0.025 0.000 1.069 187 M CA 4.158 59.425 55.300 -0.055 0.000 1.133 187 M CB 0.326 32.714 32.600 -0.353 0.000 1.356 187 M HN -0.286 7.981 8.290 0.104 0.085 0.415 188 M N -1.187 118.376 119.600 -0.062 0.000 2.086 188 M HA -0.343 nan 4.480 nan 0.000 0.261 188 M C 2.292 178.529 176.300 -0.105 0.000 1.067 188 M CA 2.467 57.686 55.300 -0.134 0.000 1.116 188 M CB -1.128 31.300 32.600 -0.286 0.000 1.348 188 M HN 0.234 8.501 8.290 -0.039 0.000 0.407 189 A N -1.804 120.974 122.820 -0.071 0.000 1.908 189 A HA -0.367 nan 4.320 nan 0.000 0.218 189 A C 2.214 179.785 177.584 -0.021 0.000 1.181 189 A CA 3.266 55.267 52.037 -0.060 0.000 0.627 189 A CB -1.129 17.826 19.000 -0.076 0.000 0.818 189 A HN 0.163 8.280 8.150 -0.054 0.000 0.445 190 Q N -1.730 118.088 119.800 0.030 0.000 2.084 190 Q HA -0.315 nan 4.340 nan 0.000 0.202 190 Q C 3.117 179.143 176.000 0.043 0.000 0.978 190 Q CA 3.274 59.115 55.803 0.062 0.000 0.844 190 Q CB -0.016 28.814 28.738 0.154 0.000 0.898 190 Q HN -0.365 7.933 8.270 0.047 0.000 0.426 191 Q N -1.870 117.960 119.800 0.050 0.000 2.378 191 Q HA -0.100 nan 4.340 nan 0.000 0.205 191 Q C 1.299 177.282 176.000 -0.028 0.000 0.954 191 Q CA 1.684 57.498 55.803 0.017 0.000 0.901 191 Q CB 0.191 28.944 28.738 0.024 0.000 0.981 191 Q HN -0.177 8.128 8.270 0.059 0.000 0.483 192 C N -3.450 115.823 119.300 -0.046 0.000 3.000 192 C HA 0.206 nan 4.460 nan 0.000 0.286 192 C C -1.190 173.773 174.990 -0.046 0.000 1.343 192 C CA -1.618 57.364 59.018 -0.060 0.000 1.742 192 C CB -0.636 27.047 27.740 -0.094 0.000 2.200 192 C HN -0.358 7.717 8.230 -0.047 0.127 0.621 193 D N -0.945 119.435 120.400 -0.032 0.000 2.751 193 D HA -0.390 nan 4.640 nan 0.000 0.233 193 D C -0.904 175.378 176.300 -0.030 0.000 1.149 193 D CA 1.550 55.534 54.000 -0.026 0.000 0.682 193 D CB -2.072 38.713 40.800 -0.025 0.000 1.068 193 D HN -0.382 7.911 8.370 -0.025 0.062 0.429 194 L N -2.657 118.544 121.223 -0.036 0.000 2.304 194 L HA 0.433 nan 4.340 nan 0.000 0.268 194 L C -1.143 175.707 176.870 -0.033 0.000 1.010 194 L CA -1.595 53.223 54.840 -0.037 0.000 0.813 194 L CB 2.214 44.243 42.059 -0.049 0.000 1.315 194 L HN -0.274 7.922 8.230 -0.037 0.011 0.445 195 E N 0.324 120.507 120.200 -0.027 0.000 2.254 195 E HA 0.367 nan 4.350 nan 0.000 0.261 195 E C -1.176 175.402 176.600 -0.036 0.000 1.051 195 E CA -1.487 54.898 56.400 -0.025 0.000 0.902 195 E CB 2.990 32.685 29.700 -0.008 0.000 1.168 195 E HN 0.038 8.383 8.360 -0.024 0.000 0.423 196 V N -2.750 117.131 119.914 -0.055 0.000 2.567 196 V HA 0.781 nan 4.120 nan 0.000 0.289 196 V C -1.249 174.857 176.094 0.020 0.000 1.049 196 V CA -2.428 59.832 62.300 -0.066 0.000 0.969 196 V CB 0.451 32.144 31.823 -0.218 0.000 0.995 196 V HN -0.073 8.092 8.190 -0.042 0.000 0.471 197 G N 2.601 111.444 108.800 0.071 0.000 3.374 197 G HA2 0.517 nan 3.960 nan 0.000 0.200 197 G HA3 0.517 nan 3.960 nan 0.000 0.200 197 G C -1.983 173.003 174.900 0.143 0.000 1.801 197 G CA -0.752 44.415 45.100 0.112 0.000 0.842 197 G HN 0.636 8.908 8.290 0.080 0.067 0.688 198 D N -0.115 120.389 120.400 0.173 0.000 2.252 198 D HA 0.770 nan 4.640 nan 0.000 0.245 198 D C -2.029 174.434 176.300 0.272 0.000 1.009 198 D CA -1.277 52.838 54.000 0.192 0.000 0.870 198 D CB 3.306 44.176 40.800 0.118 0.000 1.251 198 D HN -0.219 8.263 8.370 0.186 0.000 0.460 199 F N 2.827 122.878 119.950 0.170 0.000 2.411 199 F HA 0.584 nan 4.527 nan 0.000 0.352 199 F C -2.185 173.753 175.800 0.229 0.000 1.123 199 F CA -1.644 56.469 58.000 0.190 0.000 1.044 199 F CB 1.999 41.115 39.000 0.193 0.000 1.135 199 F HN 0.533 9.091 8.300 0.431 0.000 0.461 200 V N 7.597 127.219 119.914 -0.487 0.000 2.435 200 V HA 0.540 nan 4.120 nan 0.000 0.290 200 V C -2.362 173.286 176.094 -0.742 0.000 1.030 200 V CA -1.340 60.688 62.300 -0.454 0.000 0.881 200 V CB 1.461 33.123 31.823 -0.268 0.000 0.983 200 V HN 0.909 8.832 8.190 -0.444 0.000 0.445 201 W N 8.736 129.650 121.300 -0.643 0.000 2.471 201 W HA 0.459 nan 4.660 nan 0.000 0.318 201 W C -2.079 174.280 176.519 -0.267 0.000 1.034 201 W CA -1.638 55.431 57.345 -0.460 0.000 1.224 201 W CB 2.790 32.158 29.460 -0.153 0.000 1.335 201 W HN 0.974 8.932 8.180 -0.193 0.106 0.452 202 T N 9.706 123.672 114.554 -0.979 0.000 2.807 202 T HA 0.747 nan 4.350 nan 0.000 0.279 202 T C -1.618 172.139 174.700 -1.572 0.000 0.993 202 T CA -0.714 60.811 62.100 -0.959 0.000 0.970 202 T CB 2.436 71.008 68.868 -0.493 0.000 0.950 202 T HN 0.766 8.420 8.240 -0.977 0.000 0.441 203 G N 4.364 112.286 108.800 -1.464 0.000 2.533 203 G HA2 0.864 nan 3.960 nan 0.000 0.304 203 G HA3 0.864 nan 3.960 nan 0.000 0.304 203 G C -2.027 172.420 174.900 -0.755 0.000 1.263 203 G CA -1.379 42.998 45.100 -1.206 0.000 0.964 203 G HN 0.489 8.170 8.290 -1.015 0.000 0.479 204 G N -0.019 108.441 108.800 -0.567 0.000 2.722 204 G HA2 0.154 nan 3.960 nan 0.000 0.201 204 G HA3 0.154 nan 3.960 nan 0.000 0.201 204 G C -1.592 173.337 174.900 0.048 0.000 1.926 204 G CA -0.299 44.631 45.100 -0.283 0.000 0.872 204 G HN 0.623 8.586 8.290 -0.545 0.000 0.581 205 D N 2.331 122.889 120.400 0.263 0.000 2.359 205 D HA 0.149 nan 4.640 nan 0.000 0.250 205 D C -1.099 175.324 176.300 0.206 0.000 1.264 205 D CA 0.331 54.523 54.000 0.320 0.000 0.911 205 D CB 0.414 41.391 40.800 0.295 0.000 1.056 205 D HN -0.257 8.244 8.370 0.218 0.000 0.499 206 T N 8.358 123.004 114.554 0.154 0.000 2.749 206 T HA 0.696 nan 4.350 nan 0.000 0.287 206 T C -1.375 173.350 174.700 0.042 0.000 0.970 206 T CA -0.565 61.573 62.100 0.064 0.000 0.980 206 T CB 0.222 69.162 68.868 0.120 0.000 0.924 206 T HN 0.278 8.621 8.240 0.171 0.000 0.456 207 H N 3.454 122.530 119.070 0.010 0.000 2.985 207 H HA 0.994 nan 4.556 nan 0.000 0.360 207 H C -2.889 172.390 175.328 -0.081 0.000 1.221 207 H CA -2.087 53.919 56.048 -0.071 0.000 1.121 207 H CB 3.058 32.722 29.762 -0.162 0.000 1.854 207 H HN 0.879 8.860 8.280 -0.497 0.000 0.551 208 L N -0.664 120.603 121.223 0.074 0.000 2.356 208 L HA 0.365 nan 4.340 nan 0.000 0.277 208 L C -1.931 174.944 176.870 0.008 0.000 0.996 208 L CA -1.862 53.024 54.840 0.077 0.000 0.822 208 L CB 2.900 44.978 42.059 0.033 0.000 1.256 208 L HN 0.208 8.474 8.230 0.060 0.000 0.413 209 Y N 4.501 124.907 120.300 0.176 0.000 2.346 209 Y HA 0.014 nan 4.550 nan 0.000 0.330 209 Y C 1.675 177.531 175.900 -0.073 0.000 1.178 209 Y CA 1.025 59.122 58.100 -0.005 0.000 1.331 209 Y CB 0.312 38.654 38.460 -0.196 0.000 1.253 209 Y HN 0.521 9.026 8.280 0.376 0.000 0.529 210 S N 4.806 120.568 115.700 0.104 0.000 2.400 210 S HA -0.430 nan 4.470 nan 0.000 0.232 210 S C 1.483 176.078 174.600 -0.008 0.000 1.025 210 S CA 3.594 61.815 58.200 0.034 0.000 0.993 210 S CB -0.274 62.945 63.200 0.032 0.000 0.808 210 S HN 0.442 8.843 8.310 0.151 0.000 0.478 211 N N -0.248 118.411 118.700 -0.068 0.000 2.362 211 N HA -0.003 nan 4.740 nan 0.000 0.204 211 N C -0.434 175.002 175.510 -0.124 0.000 1.166 211 N CA 0.315 53.297 53.050 -0.112 0.000 0.831 211 N CB -1.096 37.299 38.487 -0.154 0.000 1.008 211 N HN 0.185 8.508 8.380 -0.061 0.020 0.472 212 H N -1.101 117.922 119.070 -0.077 0.000 2.923 212 H HA 0.256 nan 4.556 nan 0.000 0.268 212 H C 0.334 175.504 175.328 -0.263 0.000 1.148 212 H CA -1.037 54.858 56.048 -0.255 0.000 1.146 212 H CB 1.060 30.641 29.762 -0.302 0.000 1.607 212 H HN -0.216 7.866 8.280 -0.015 0.189 0.566 213 M N 0.431 120.004 119.600 -0.046 0.000 2.159 213 M HA -0.380 nan 4.480 nan 0.000 0.263 213 M C 1.349 177.604 176.300 -0.075 0.000 1.063 213 M CA 3.123 58.366 55.300 -0.095 0.000 1.110 213 M CB -0.845 31.746 32.600 -0.016 0.000 1.374 213 M HN -0.836 7.385 8.290 -0.019 0.057 0.411 214 D N -0.604 119.803 120.400 0.011 0.000 2.097 214 D HA -0.276 nan 4.640 nan 0.000 0.197 214 D C 2.163 178.478 176.300 0.026 0.000 0.984 214 D CA 4.008 58.053 54.000 0.075 0.000 0.826 214 D CB -0.992 39.835 40.800 0.044 0.000 0.973 214 D HN 0.304 8.671 8.370 -0.005 0.000 0.460 215 Q N -1.274 118.470 119.800 -0.093 0.000 2.124 215 Q HA -0.209 nan 4.340 nan 0.000 0.202 215 Q C 2.711 178.699 176.000 -0.021 0.000 0.977 215 Q CA 3.339 59.066 55.803 -0.127 0.000 0.850 215 Q CB -0.462 28.004 28.738 -0.454 0.000 0.901 215 Q HN 0.292 8.484 8.270 -0.129 0.000 0.429 216 T N 3.193 117.672 114.554 -0.126 0.000 2.708 216 T HA -0.281 nan 4.350 nan 0.000 0.266 216 T C 1.973 176.681 174.700 0.013 0.000 1.037 216 T CA 5.223 67.324 62.100 0.002 0.000 1.146 216 T CB -0.551 68.230 68.868 -0.146 0.000 0.865 216 T HN -0.011 8.077 8.240 -0.253 0.000 0.435 217 H N 2.081 121.172 119.070 0.035 0.000 2.421 217 H HA -0.192 nan 4.556 nan 0.000 0.298 217 H C 2.312 177.660 175.328 0.035 0.000 1.087 217 H CA 2.918 58.982 56.048 0.027 0.000 1.330 217 H CB -0.513 29.257 29.762 0.014 0.000 1.388 217 H HN -0.461 7.759 8.280 -0.100 0.000 0.526 218 L N -0.974 120.347 121.223 0.163 0.000 1.994 218 L HA -0.384 nan 4.340 nan 0.000 0.208 218 L C 2.180 179.107 176.870 0.095 0.000 1.071 218 L CA 2.864 57.772 54.840 0.113 0.000 0.745 218 L CB -0.217 41.904 42.059 0.103 0.000 0.892 218 L HN 0.016 8.338 8.230 0.153 0.000 0.431 219 Q N -0.364 119.510 119.800 0.123 0.000 2.124 219 Q HA -0.297 nan 4.340 nan 0.000 0.202 219 Q C 2.898 178.926 176.000 0.048 0.000 0.977 219 Q CA 3.161 59.018 55.803 0.090 0.000 0.850 219 Q CB -0.016 28.823 28.738 0.169 0.000 0.901 219 Q HN -0.437 7.867 8.270 0.164 0.065 0.429 220 L N -1.242 120.022 121.223 0.067 0.000 2.456 220 L HA -0.207 nan 4.340 nan 0.000 0.224 220 L C 1.217 178.109 176.870 0.037 0.000 1.148 220 L CA 1.984 56.853 54.840 0.047 0.000 0.825 220 L CB -0.154 41.947 42.059 0.069 0.000 0.937 220 L HN 0.147 8.336 8.230 0.095 0.098 0.450 221 S N -2.849 112.872 115.700 0.035 0.000 2.548 221 S HA -0.047 nan 4.470 nan 0.000 0.215 221 S C 0.404 175.003 174.600 -0.001 0.000 0.976 221 S CA -0.041 58.174 58.200 0.024 0.000 0.908 221 S CB 0.973 64.194 63.200 0.035 0.000 0.781 221 S HN -0.356 7.840 8.310 0.046 0.142 0.519 222 R N 1.694 122.158 120.500 -0.061 0.000 2.357 222 R HA 0.019 nan 4.340 nan 0.000 0.296 222 R C -0.814 175.409 176.300 -0.129 0.000 1.052 222 R CA -0.173 55.825 56.100 -0.172 0.000 0.988 222 R CB 1.098 31.087 30.300 -0.519 0.000 1.025 222 R HN -0.677 7.506 8.270 -0.057 0.052 0.469 223 E N 3.412 123.610 120.200 -0.004 0.000 2.259 223 E HA 0.320 nan 4.350 nan 0.000 0.281 223 E C -1.617 175.044 176.600 0.101 0.000 1.027 223 E CA -3.006 53.428 56.400 0.057 0.000 0.838 223 E CB 0.059 29.816 29.700 0.095 0.000 1.066 223 E HN 0.157 8.578 8.360 0.100 0.000 0.401 224 P HA 0.060 nan 4.420 nan 0.000 0.268 224 P C -1.163 176.216 177.300 0.130 0.000 1.204 224 P CA -0.066 63.095 63.100 0.102 0.000 0.768 224 P CB 0.332 32.083 31.700 0.085 0.000 0.842 225 R N 3.139 123.728 120.500 0.148 0.000 2.643 225 R HA 0.396 nan 4.340 nan 0.000 0.272 225 R C -1.992 174.367 176.300 0.097 0.000 0.995 225 R CA -2.912 53.255 56.100 0.112 0.000 1.032 225 R CB -0.004 30.352 30.300 0.093 0.000 1.126 225 R HN 0.291 8.655 8.270 0.157 0.000 0.505 226 P HA -0.201 nan 4.420 nan 0.000 0.261 226 P C -1.024 176.336 177.300 0.100 0.000 1.165 226 P CA 0.364 63.511 63.100 0.079 0.000 0.759 226 P CB 0.329 32.066 31.700 0.061 0.000 0.772 227 L N 3.066 124.348 121.223 0.098 0.000 2.467 227 L HA 0.109 nan 4.340 nan 0.000 0.270 227 L C -0.715 176.222 176.870 0.112 0.000 1.205 227 L CA -0.892 54.013 54.840 0.108 0.000 0.828 227 L CB -0.509 41.602 42.059 0.087 0.000 1.101 227 L HN 0.176 8.459 8.230 0.089 0.000 0.479 228 P HA 0.307 nan 4.420 nan 0.000 0.279 228 P C -2.396 174.937 177.300 0.054 0.000 1.282 228 P CA -0.744 62.403 63.100 0.078 0.000 0.788 228 P CB 1.057 32.770 31.700 0.022 0.000 1.139 229 K N -1.176 119.222 120.400 -0.004 0.000 2.345 229 K HA 0.367 nan 4.320 nan 0.000 0.255 229 K C -2.165 174.355 176.600 -0.134 0.000 0.934 229 K CA -1.339 54.938 56.287 -0.017 0.000 0.801 229 K CB 3.352 35.853 32.500 0.002 0.000 1.137 229 K HN 0.214 8.448 8.250 -0.026 0.000 0.424 230 L N 4.995 126.101 121.223 -0.195 0.000 2.282 230 L HA 0.540 nan 4.340 nan 0.000 0.288 230 L C -1.213 175.563 176.870 -0.157 0.000 1.033 230 L CA -0.690 53.944 54.840 -0.345 0.000 0.807 230 L CB 1.678 43.335 42.059 -0.670 0.000 1.209 230 L HN 0.249 8.421 8.230 -0.097 0.000 0.423 231 I N 6.722 127.212 120.570 -0.133 0.000 2.389 231 I HA 0.410 nan 4.170 nan 0.000 0.288 231 I C -2.253 173.805 176.117 -0.098 0.000 0.999 231 I CA -1.030 60.222 61.300 -0.079 0.000 1.129 231 I CB 3.315 41.271 38.000 -0.074 0.000 1.288 231 I HN 0.771 8.880 8.210 -0.168 0.000 0.444 232 I N 8.783 129.301 120.570 -0.087 0.000 2.297 232 I HA 0.076 nan 4.170 nan 0.000 0.291 232 I C 0.144 176.147 176.117 -0.189 0.000 1.033 232 I CA -0.112 61.063 61.300 -0.209 0.000 1.253 232 I CB 0.130 38.057 38.000 -0.121 0.000 1.396 232 I HN 0.337 8.528 8.210 -0.032 0.000 0.476 233 K N 6.868 127.128 120.400 -0.234 0.000 2.432 233 K HA -0.144 nan 4.320 nan 0.000 0.196 233 K C -0.350 176.148 176.600 -0.170 0.000 1.038 233 K CA 1.117 57.301 56.287 -0.171 0.000 0.986 233 K CB 0.466 32.873 32.500 -0.156 0.000 0.782 233 K HN 0.611 8.677 8.250 -0.305 0.000 0.485 234 R N -1.346 119.020 120.500 -0.223 0.000 2.651 234 R HA 0.120 nan 4.340 nan 0.000 0.278 234 R C -2.314 173.829 176.300 -0.261 0.000 1.010 234 R CA -0.797 55.175 56.100 -0.212 0.000 0.896 234 R CB 2.795 32.964 30.300 -0.219 0.000 1.211 234 R HN -0.613 7.441 8.270 -0.280 0.049 0.456 235 K N 5.463 125.734 120.400 -0.214 0.000 2.292 235 K HA 0.307 nan 4.320 nan 0.000 0.270 235 K C -2.363 174.069 176.600 -0.281 0.000 1.062 235 K CA -2.193 53.956 56.287 -0.229 0.000 0.916 235 K CB 1.199 33.624 32.500 -0.124 0.000 1.166 235 K HN 0.295 8.445 8.250 -0.167 0.000 0.458 236 P HA 0.087 nan 4.420 nan 0.000 0.274 236 P C -1.195 175.978 177.300 -0.212 0.000 1.256 236 P CA -0.556 62.324 63.100 -0.367 0.000 0.795 236 P CB 0.984 32.342 31.700 -0.569 0.000 1.038 237 E N -1.215 118.912 120.200 -0.121 0.000 2.204 237 E HA -0.165 nan 4.350 nan 0.000 0.194 237 E C -0.182 176.399 176.600 -0.032 0.000 0.989 237 E CA 1.726 58.092 56.400 -0.057 0.000 0.824 237 E CB 0.145 29.833 29.700 -0.020 0.000 0.756 237 E HN 0.456 8.749 8.360 -0.113 0.000 0.477 238 S N -4.575 111.108 115.700 -0.028 0.000 2.625 238 S HA 0.190 nan 4.470 nan 0.000 0.271 238 S C 0.354 174.976 174.600 0.036 0.000 1.161 238 S CA -1.087 57.110 58.200 -0.004 0.000 0.820 238 S CB 2.858 66.090 63.200 0.053 0.000 1.137 238 S HN -0.700 7.542 8.310 -0.061 0.032 0.470 239 I N 1.534 122.048 120.570 -0.094 0.000 2.567 239 I HA -0.213 nan 4.170 nan 0.000 0.257 239 I C -0.251 175.818 176.117 -0.080 0.000 1.184 239 I CA 1.959 63.209 61.300 -0.084 0.000 1.451 239 I CB 0.235 37.987 38.000 -0.413 0.000 1.089 239 I HN 0.683 8.776 8.210 -0.195 0.000 0.441 240 F N -2.659 117.428 119.950 0.229 0.000 2.765 240 F HA -0.014 nan 4.527 nan 0.000 0.302 240 F C 0.373 176.291 175.800 0.196 0.000 1.111 240 F CA 0.318 58.435 58.000 0.195 0.000 1.359 240 F CB -0.215 38.865 39.000 0.133 0.000 1.097 240 F HN -0.732 7.401 8.300 -0.213 0.039 0.577 241 D N -1.230 119.354 120.400 0.306 0.000 2.363 241 D HA 0.210 nan 4.640 nan 0.000 0.214 241 D C -1.480 174.912 176.300 0.152 0.000 1.093 241 D CA 0.361 54.471 54.000 0.185 0.000 0.837 241 D CB 0.439 41.278 40.800 0.065 0.000 0.948 241 D HN -0.364 7.982 8.370 0.268 0.185 0.507 242 Y N -0.242 120.135 120.300 0.129 0.000 2.379 242 Y HA -0.106 nan 4.550 nan 0.000 0.337 242 Y C -0.224 175.790 175.900 0.191 0.000 1.238 242 Y CA 1.278 59.458 58.100 0.134 0.000 1.405 242 Y CB 0.536 39.132 38.460 0.226 0.000 1.310 242 Y HN -0.858 7.725 8.280 0.597 0.055 0.569 243 R N -0.484 120.214 120.500 0.330 0.000 2.795 243 R HA 0.364 nan 4.340 nan 0.000 0.275 243 R C 0.387 176.909 176.300 0.371 0.000 0.981 243 R CA -2.398 53.892 56.100 0.317 0.000 0.917 243 R CB 2.817 33.243 30.300 0.210 0.000 1.202 243 R HN -0.040 8.651 8.270 0.248 -0.273 0.469 244 F N 4.775 124.851 119.950 0.209 0.000 2.184 244 F HA -0.487 nan 4.527 nan 0.000 0.301 244 F C 1.327 177.223 175.800 0.159 0.000 1.076 244 F CA 3.946 62.022 58.000 0.126 0.000 1.295 244 F CB 0.123 39.104 39.000 -0.032 0.000 1.026 244 F HN 0.806 9.402 8.300 0.494 0.000 0.494 245 E N -2.190 118.089 120.200 0.132 0.000 2.160 245 E HA -0.322 nan 4.350 nan 0.000 0.195 245 E C 1.625 178.147 176.600 -0.130 0.000 0.991 245 E CA 2.893 59.282 56.400 -0.019 0.000 0.810 245 E CB -1.023 28.712 29.700 0.057 0.000 0.742 245 E HN 0.194 8.687 8.360 0.283 0.037 0.466 246 D N -2.541 117.770 120.400 -0.148 0.000 2.378 246 D HA -0.145 nan 4.640 nan 0.000 0.222 246 D C -0.418 175.545 176.300 -0.563 0.000 0.980 246 D CA 1.884 55.663 54.000 -0.370 0.000 0.907 246 D CB -0.130 40.369 40.800 -0.502 0.000 0.899 246 D HN -0.075 8.124 8.370 -0.039 0.147 0.527 247 F N -2.716 117.093 119.950 -0.235 0.000 2.495 247 F HA 0.421 nan 4.527 nan 0.000 0.327 247 F C -0.950 174.656 175.800 -0.323 0.000 1.103 247 F CA -0.856 56.980 58.000 -0.274 0.000 0.949 247 F CB 2.324 41.128 39.000 -0.327 0.000 1.142 247 F HN -0.874 7.284 8.300 -0.121 0.069 0.457 248 E N 1.622 121.755 120.200 -0.112 0.000 2.317 248 E HA 0.341 nan 4.350 nan 0.000 0.270 248 E C -1.806 174.682 176.600 -0.188 0.000 0.885 248 E CA -2.071 54.239 56.400 -0.150 0.000 0.760 248 E CB 4.378 34.006 29.700 -0.120 0.000 1.227 248 E HN 0.520 8.822 8.360 -0.097 0.000 0.434 249 I N 3.849 124.306 120.570 -0.188 0.000 2.420 249 I HA 0.347 nan 4.170 nan 0.000 0.282 249 I C -0.687 175.370 176.117 -0.101 0.000 1.019 249 I CA -1.184 59.983 61.300 -0.221 0.000 1.130 249 I CB 0.604 38.422 38.000 -0.303 0.000 1.262 249 I HN 0.349 8.470 8.210 -0.149 0.000 0.454 250 E N 6.945 127.099 120.200 -0.076 0.000 2.283 250 E HA 0.227 nan 4.350 nan 0.000 0.267 250 E C 0.472 177.086 176.600 0.023 0.000 1.045 250 E CA -0.771 55.618 56.400 -0.019 0.000 0.884 250 E CB 1.741 31.429 29.700 -0.020 0.000 1.106 250 E HN 0.622 8.919 8.360 -0.105 0.000 0.408 251 G N 1.255 110.083 108.800 0.046 0.000 2.153 251 G HA2 -0.427 nan 3.960 nan 0.000 0.252 251 G HA3 -0.427 nan 3.960 nan 0.000 0.252 251 G C -1.004 173.978 174.900 0.137 0.000 0.994 251 G CA 0.521 45.662 45.100 0.067 0.000 0.698 251 G HN 0.514 8.825 8.290 0.035 0.000 0.521 252 Y N 1.588 121.874 120.300 -0.023 0.000 2.452 252 Y HA -0.058 nan 4.550 nan 0.000 0.348 252 Y C -1.886 174.005 175.900 -0.015 0.000 0.985 252 Y CA -1.206 56.883 58.100 -0.018 0.000 1.214 252 Y CB 0.329 38.771 38.460 -0.030 0.000 1.136 252 Y HN -0.358 8.013 8.280 0.195 0.026 0.523 253 D N 8.295 128.574 120.400 -0.202 0.000 2.443 253 D HA 0.335 nan 4.640 nan 0.000 0.281 253 D C -2.046 174.048 176.300 -0.344 0.000 1.210 253 D CA -3.354 50.489 54.000 -0.262 0.000 0.875 253 D CB 1.459 42.188 40.800 -0.118 0.000 1.125 253 D HN -0.026 8.310 8.370 -0.056 0.000 0.503 254 P HA 0.296 nan 4.420 nan 0.000 0.279 254 P C -0.889 176.300 177.300 -0.185 0.000 1.276 254 P CA -0.912 61.977 63.100 -0.352 0.000 0.801 254 P CB 1.674 33.046 31.700 -0.548 0.000 1.127 255 H N -0.753 118.243 119.070 -0.125 0.000 2.547 255 H HA 0.211 nan 4.556 nan 0.000 0.362 255 H C -0.874 174.412 175.328 -0.070 0.000 1.181 255 H CA -1.062 54.944 56.048 -0.070 0.000 1.376 255 H CB 0.130 29.876 29.762 -0.027 0.000 1.488 255 H HN 0.047 8.454 8.280 0.212 0.000 0.583 256 P HA -0.162 nan 4.420 nan 0.000 0.269 256 P C 0.197 177.518 177.300 0.034 0.000 1.217 256 P CA -0.012 63.104 63.100 0.028 0.000 0.783 256 P CB 0.683 32.401 31.700 0.030 0.000 0.898 257 G N -0.581 108.225 108.800 0.011 0.000 2.636 257 G HA2 0.059 nan 3.960 nan 0.000 0.246 257 G HA3 0.059 nan 3.960 nan 0.000 0.246 257 G C -1.119 173.811 174.900 0.050 0.000 1.216 257 G CA -0.910 44.194 45.100 0.005 0.000 0.854 257 G HN 0.101 8.394 8.290 0.005 0.000 0.572 258 I N -0.065 120.554 120.570 0.082 0.000 2.447 258 I HA 0.027 nan 4.170 nan 0.000 0.287 258 I C -0.726 175.499 176.117 0.180 0.000 1.023 258 I CA -0.719 60.675 61.300 0.156 0.000 1.083 258 I CB 1.506 39.671 38.000 0.274 0.000 1.245 258 I HN 0.161 8.405 8.210 0.056 0.000 0.434 259 K N 6.486 126.962 120.400 0.128 0.000 2.174 259 K HA 0.099 nan 4.320 nan 0.000 0.275 259 K C -1.509 175.164 176.600 0.121 0.000 1.015 259 K CA -0.223 56.134 56.287 0.116 0.000 0.933 259 K CB 0.734 33.279 32.500 0.075 0.000 1.025 259 K HN 0.359 8.670 8.250 0.102 0.000 0.463 260 A N 3.047 125.947 122.820 0.133 0.000 2.532 260 A HA 0.251 nan 4.320 nan 0.000 0.296 260 A C -2.555 175.141 177.584 0.186 0.000 1.058 260 A CA -1.563 50.541 52.037 0.111 0.000 0.729 260 A CB 1.073 20.028 19.000 -0.074 0.000 1.285 260 A HN 0.113 8.351 8.150 0.147 0.000 0.396 261 P HA 0.067 nan 4.420 nan 0.000 0.268 261 P C -1.055 176.336 177.300 0.153 0.000 1.205 261 P CA -0.216 62.950 63.100 0.111 0.000 0.771 261 P CB 0.654 32.368 31.700 0.023 0.000 0.858 262 V N 0.339 120.308 119.914 0.092 0.000 2.644 262 V HA 0.054 nan 4.120 nan 0.000 0.295 262 V C -0.117 175.960 176.094 -0.029 0.000 1.053 262 V CA -0.506 61.845 62.300 0.085 0.000 0.987 262 V CB 1.059 32.958 31.823 0.128 0.000 1.006 262 V HN 0.139 8.367 8.190 0.064 0.000 0.472 263 A N 4.625 127.373 122.820 -0.120 0.000 2.271 263 A HA 0.408 nan 4.320 nan 0.000 0.317 263 A C -0.543 177.059 177.584 0.029 0.000 1.245 263 A CA -0.463 51.457 52.037 -0.195 0.000 0.857 263 A CB 0.809 19.450 19.000 -0.599 0.000 1.175 263 A HN 0.019 8.116 8.150 -0.088 0.000 0.512 264 I N 0.000 120.608 120.570 0.063 0.000 2.984 264 I HA 0.000 nan 4.170 nan 0.000 0.288 264 I CA 0.000 61.409 61.300 0.182 0.000 1.566 264 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 264 I HN 0.000 8.207 8.210 -0.005 0.000 0.494