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 1tls_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 LGLPFNIASY 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 0.000 176.660 176.600 0.100 0.000 0.988 2 K CA 0.000 56.346 56.287 0.097 0.000 0.838 2 K CB 0.000 32.536 32.500 0.061 0.000 1.064 3 Q N 0.305 120.169 119.800 0.107 0.000 2.096 3 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 3 Q C 1.746 177.828 176.000 0.137 0.000 0.982 3 Q CA 2.230 58.072 55.803 0.065 0.000 0.850 3 Q CB -0.539 28.128 28.738 -0.118 0.000 0.901 3 Q HN 0.423 nan 8.270 nan 0.000 0.422 4 Y N 0.835 121.181 120.300 0.077 0.000 2.145 4 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 4 Y C 1.649 177.537 175.900 -0.020 0.000 1.145 4 Y CA 1.438 59.549 58.100 0.018 0.000 1.148 4 Y CB -0.052 38.416 38.460 0.013 0.000 0.981 4 Y HN 0.038 nan 8.280 nan 0.000 0.507 5 L N -0.177 121.073 121.223 0.045 0.000 2.141 5 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 5 L C 2.328 179.142 176.870 -0.093 0.000 1.094 5 L CA 1.501 56.314 54.840 -0.045 0.000 0.763 5 L CB -0.547 41.542 42.059 0.050 0.000 0.908 5 L HN 0.220 nan 8.230 nan 0.000 0.437 6 E N 0.257 120.427 120.200 -0.051 0.000 2.106 6 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 6 E C 2.099 178.628 176.600 -0.117 0.000 0.984 6 E CA 0.908 57.276 56.400 -0.053 0.000 0.806 6 E CB -0.005 29.691 29.700 -0.007 0.000 0.750 6 E HN 0.291 nan 8.360 nan 0.000 0.458 7 L N 0.223 121.337 121.223 -0.182 0.000 2.056 7 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 7 L C 2.127 178.809 176.870 -0.313 0.000 1.078 7 L CA 1.617 56.262 54.840 -0.325 0.000 0.749 7 L CB -0.260 41.588 42.059 -0.352 0.000 0.901 7 L HN 0.164 nan 8.230 nan 0.000 0.433 8 M N -1.015 118.379 119.600 -0.344 0.000 2.108 8 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 8 M C 2.350 178.545 176.300 -0.175 0.000 1.066 8 M CA 2.064 57.197 55.300 -0.280 0.000 1.107 8 M CB -0.135 32.294 32.600 -0.286 0.000 1.356 8 M HN 0.416 nan 8.290 nan 0.000 0.406 9 Q N 0.624 120.338 119.800 -0.144 0.000 2.084 9 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 9 Q C 1.812 177.761 176.000 -0.084 0.000 0.978 9 Q CA 1.925 57.673 55.803 -0.092 0.000 0.844 9 Q CB -0.214 28.489 28.738 -0.059 0.000 0.898 9 Q HN 0.412 nan 8.270 nan 0.000 0.426 10 K N -0.850 119.484 120.400 -0.111 0.000 2.057 10 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 10 K C 1.812 178.358 176.600 -0.091 0.000 1.049 10 K CA 1.475 57.701 56.287 -0.101 0.000 0.931 10 K CB -0.078 32.340 32.500 -0.137 0.000 0.714 10 K HN 0.158 nan 8.250 nan 0.000 0.440 11 V N 2.125 121.971 119.914 -0.113 0.000 2.287 11 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 11 V C 2.396 178.465 176.094 -0.042 0.000 1.053 11 V CA 1.763 64.020 62.300 -0.072 0.000 1.027 11 V CB -0.474 31.302 31.823 -0.079 0.000 0.646 11 V HN 0.322 nan 8.190 nan 0.000 0.447 12 L N -0.142 121.052 121.223 -0.049 0.000 1.994 12 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 12 L C 2.402 179.269 176.870 -0.005 0.000 1.071 12 L CA 1.811 56.638 54.840 -0.023 0.000 0.745 12 L CB -0.903 41.137 42.059 -0.031 0.000 0.892 12 L HN 0.325 nan 8.230 nan 0.000 0.431 13 D N -0.213 120.181 120.400 -0.011 0.000 2.219 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 13 D C 1.607 177.907 176.300 0.001 0.000 0.970 13 D CA 1.183 55.183 54.000 -0.001 0.000 0.851 13 D CB 0.119 40.917 40.800 -0.002 0.000 0.943 13 D HN 0.517 nan 8.370 nan 0.000 0.488 14 E N -0.401 119.796 120.200 -0.005 0.000 2.571 14 E HA 0.209 4.559 4.350 -0.000 0.000 0.222 14 E C 1.024 177.630 176.600 0.009 0.000 0.904 14 E CA -0.208 56.194 56.400 0.004 0.000 1.157 14 E CB 0.975 30.677 29.700 0.004 0.000 1.158 14 E HN -0.001 nan 8.360 nan 0.000 0.540 15 G N 2.080 110.883 108.800 0.005 0.000 2.484 15 G HA2 0.148 4.108 3.960 -0.000 0.000 0.235 15 G HA3 0.148 4.108 3.960 -0.000 0.000 0.235 15 G C 0.262 175.171 174.900 0.015 0.000 1.282 15 G CA 0.177 45.285 45.100 0.013 0.000 0.857 15 G HN 0.070 nan 8.290 nan 0.000 0.571 16 T N -0.196 114.369 114.554 0.018 0.000 2.895 16 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 16 T C -0.046 174.658 174.700 0.006 0.000 1.014 16 T CA -0.833 61.274 62.100 0.012 0.000 1.037 16 T CB 1.757 70.632 68.868 0.011 0.000 1.006 16 T HN 0.518 nan 8.240 nan 0.000 0.468 17 Q N 1.842 121.644 119.800 0.003 0.000 2.297 17 Q HA 0.283 4.623 4.340 -0.000 0.000 0.267 17 Q C -0.356 175.640 176.000 -0.007 0.000 1.006 17 Q CA 0.233 56.035 55.803 -0.002 0.000 0.896 17 Q CB 0.924 29.663 28.738 0.002 0.000 1.186 17 Q HN 0.559 nan 8.270 nan 0.000 0.392 18 K N 2.159 122.549 120.400 -0.017 0.000 2.375 18 K HA 0.277 4.597 4.320 -0.000 0.000 0.249 18 K C -0.612 175.977 176.600 -0.019 0.000 0.942 18 K CA -0.710 55.564 56.287 -0.021 0.000 0.806 18 K CB 1.823 34.302 32.500 -0.035 0.000 1.227 18 K HN 0.491 nan 8.250 nan 0.000 0.430 19 N N 3.117 121.812 118.700 -0.009 0.000 2.422 19 N HA 0.033 4.773 4.740 -0.000 0.000 0.266 19 N C -1.162 174.351 175.510 0.005 0.000 1.007 19 N CA -0.218 52.835 53.050 0.004 0.000 0.941 19 N CB 0.865 39.357 38.487 0.009 0.000 1.115 19 N HN 0.643 nan 8.380 nan 0.000 0.492 20 D N 2.823 123.234 120.400 0.017 0.000 2.487 20 D HA 0.098 4.738 4.640 -0.000 0.000 0.262 20 D C 0.996 177.332 176.300 0.059 0.000 1.130 20 D CA -0.565 53.451 54.000 0.027 0.000 1.038 20 D CB 1.315 42.129 40.800 0.024 0.000 1.142 20 D HN 0.524 nan 8.370 nan 0.000 0.575 21 R N -0.647 119.899 120.500 0.077 0.000 2.081 21 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 21 R C 2.001 178.357 176.300 0.094 0.000 1.131 21 R CA 2.203 58.356 56.100 0.088 0.000 0.960 21 R CB -0.718 29.647 30.300 0.108 0.000 0.856 21 R HN 0.685 nan 8.270 nan 0.000 0.436 22 T N -3.214 111.411 114.554 0.117 0.000 2.962 22 T HA 0.069 4.419 4.350 -0.000 0.000 0.270 22 T C 1.446 176.178 174.700 0.054 0.000 1.088 22 T CA 1.102 63.253 62.100 0.085 0.000 1.127 22 T CB -0.079 68.826 68.868 0.061 0.000 0.883 22 T HN 0.527 nan 8.240 nan 0.000 0.493 23 G N 0.032 108.871 108.800 0.065 0.000 2.157 23 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.248 23 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.248 23 G C 0.869 175.794 174.900 0.042 0.000 0.979 23 G CA 0.625 45.751 45.100 0.045 0.000 0.650 23 G HN 0.571 nan 8.290 nan 0.000 0.529 24 T N 0.144 114.737 114.554 0.064 0.000 2.942 24 T HA 0.420 4.770 4.350 -0.000 0.000 0.265 24 T C 1.668 176.419 174.700 0.084 0.000 1.062 24 T CA 1.772 63.910 62.100 0.064 0.000 1.139 24 T CB -0.118 68.782 68.868 0.053 0.000 0.883 24 T HN 2.224 nan 8.240 nan 0.000 0.468 25 G N 1.363 110.221 108.800 0.096 0.000 2.719 25 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 25 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 25 G C -0.279 174.641 174.900 0.033 0.000 1.201 25 G CA -0.583 44.545 45.100 0.046 0.000 0.768 25 G HN 0.848 nan 8.290 nan 0.000 0.629 26 T N -1.239 113.283 114.554 -0.053 0.000 2.843 26 T HA 0.742 5.092 4.350 -0.000 0.000 0.302 26 T C -0.484 174.177 174.700 -0.065 0.000 1.232 26 T CA -1.009 61.009 62.100 -0.136 0.000 1.009 26 T CB 2.006 70.637 68.868 -0.394 0.000 1.254 26 T HN 1.098 nan 8.240 nan 0.000 0.504 27 L N 1.983 123.185 121.223 -0.036 0.000 2.296 27 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 27 L C -0.057 176.826 176.870 0.022 0.000 1.023 27 L CA -0.651 54.187 54.840 -0.003 0.000 0.812 27 L CB 1.655 43.716 42.059 0.003 0.000 1.223 27 L HN 0.914 nan 8.230 nan 0.000 0.421 28 S N 4.426 120.145 115.700 0.032 0.000 2.548 28 S HA 0.772 5.242 4.470 -0.000 0.000 0.286 28 S C -0.787 173.856 174.600 0.070 0.000 1.098 28 S CA -0.629 57.613 58.200 0.070 0.000 0.930 28 S CB 1.613 64.856 63.200 0.072 0.000 1.070 28 S HN 0.491 nan 8.310 nan 0.000 0.480 29 I N 0.752 121.378 120.570 0.093 0.000 2.785 29 I HA 0.761 4.931 4.170 -0.000 0.000 0.302 29 I C -1.528 174.709 176.117 0.199 0.000 1.069 29 I CA -1.012 60.354 61.300 0.109 0.000 1.045 29 I CB 1.800 39.829 38.000 0.049 0.000 1.236 29 I HN 0.556 nan 8.210 nan 0.000 0.429 30 F N 4.344 124.316 119.950 0.037 0.000 2.426 30 F HA 0.771 5.298 4.527 -0.000 0.000 0.348 30 F C 0.521 176.347 175.800 0.043 0.000 1.124 30 F CA -0.114 57.908 58.000 0.038 0.000 1.008 30 F CB 1.068 40.085 39.000 0.029 0.000 1.139 30 F HN 0.990 nan 8.300 nan 0.000 0.452 31 G N 5.237 113.763 108.800 -0.457 0.000 3.277 31 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.684 31 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.684 31 G C -1.342 173.521 174.900 -0.062 0.000 0.923 31 G CA -0.160 44.691 45.100 -0.414 0.000 0.779 31 G HN 1.190 nan 8.290 nan 0.000 0.508 32 H N 1.413 120.373 119.070 -0.182 0.000 3.079 32 H HA 0.634 5.190 4.556 -0.000 0.000 0.356 32 H C -1.082 174.212 175.328 -0.057 0.000 1.221 32 H CA -0.534 55.493 56.048 -0.035 0.000 1.185 32 H CB 2.229 32.077 29.762 0.143 0.000 1.882 32 H HN 0.756 nan 8.280 nan 0.000 0.543 33 Q N 4.886 124.277 119.800 -0.681 0.000 2.263 33 Q HA 0.419 4.759 4.340 -0.000 0.000 0.266 33 Q C -1.447 174.324 176.000 -0.382 0.000 1.002 33 Q CA -0.792 54.774 55.803 -0.394 0.000 0.790 33 Q CB 1.850 30.406 28.738 -0.303 0.000 1.272 33 Q HN 0.627 nan 8.270 nan 0.000 0.435 34 M N 1.735 121.291 119.600 -0.073 0.000 2.530 34 M HA 0.655 5.135 4.480 -0.000 0.000 0.307 34 M C -1.540 174.608 176.300 -0.252 0.000 1.161 34 M CA -0.975 54.213 55.300 -0.185 0.000 0.903 34 M CB 2.652 35.173 32.600 -0.132 0.000 1.711 34 M HN 0.557 nan 8.290 nan 0.000 0.451 35 R N 2.020 122.264 120.500 -0.427 0.000 2.562 35 R HA 0.721 5.061 4.340 -0.000 0.000 0.298 35 R C -2.241 173.716 176.300 -0.572 0.000 0.961 35 R CA -0.377 55.502 56.100 -0.368 0.000 0.881 35 R CB 1.507 31.671 30.300 -0.227 0.000 1.159 35 R HN 0.789 nan 8.270 nan 0.000 0.450 36 F N 2.821 122.789 119.950 0.030 0.000 2.460 36 F HA 0.289 4.816 4.527 -0.000 0.000 0.341 36 F C 0.328 176.181 175.800 0.089 0.000 1.130 36 F CA -0.981 57.069 58.000 0.083 0.000 0.962 36 F CB 1.579 40.675 39.000 0.160 0.000 1.171 36 F HN 0.393 nan 8.300 nan 0.000 0.436 37 N N 4.381 123.199 118.700 0.197 0.000 2.405 37 N HA 0.135 4.875 4.740 -0.000 0.000 0.260 37 N C 0.720 176.339 175.510 0.181 0.000 1.152 37 N CA 0.134 53.274 53.050 0.150 0.000 0.948 37 N CB 0.811 39.354 38.487 0.094 0.000 1.111 37 N HN 0.762 nan 8.380 nan 0.000 0.485 38 L N 2.272 123.602 121.223 0.178 0.000 2.465 38 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 38 L C 2.028 179.005 176.870 0.179 0.000 1.145 38 L CA 0.478 55.432 54.840 0.191 0.000 0.834 38 L CB -0.122 42.034 42.059 0.162 0.000 0.944 38 L HN 0.504 nan 8.230 nan 0.000 0.451 39 Q N 0.061 119.941 119.800 0.133 0.000 2.123 39 Q HA -0.137 4.203 4.340 -0.000 0.000 0.199 39 Q C 1.082 177.151 176.000 0.114 0.000 0.966 39 Q CA 1.097 56.968 55.803 0.113 0.000 0.845 39 Q CB -0.111 28.677 28.738 0.083 0.000 0.907 39 Q HN 0.514 nan 8.270 nan 0.000 0.439 40 D N 0.234 120.704 120.400 0.116 0.000 2.352 40 D HA 0.182 4.822 4.640 -0.000 0.000 0.232 40 D C 0.620 176.992 176.300 0.120 0.000 1.055 40 D CA 0.731 54.795 54.000 0.107 0.000 0.891 40 D CB 0.176 41.036 40.800 0.100 0.000 0.897 40 D HN 0.271 nan 8.370 nan 0.000 0.529 41 G N 0.268 109.154 108.800 0.143 0.000 2.459 41 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 41 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 41 G C -1.064 173.952 174.900 0.194 0.000 1.303 41 G CA -1.187 44.005 45.100 0.153 0.000 0.907 41 G HN 0.035 nan 8.290 nan 0.000 0.632 42 F N 3.085 123.023 119.950 -0.020 0.000 2.543 42 F HA 0.496 5.022 4.527 -0.000 0.000 0.375 42 F C -1.033 174.695 175.800 -0.120 0.000 1.075 42 F CA -1.654 56.292 58.000 -0.089 0.000 1.225 42 F CB 1.152 40.034 39.000 -0.195 0.000 1.099 42 F HN 0.227 nan 8.300 nan 0.000 0.561 43 P HA 0.091 nan 4.420 nan 0.000 0.237 43 P C -0.922 176.039 177.300 -0.565 0.000 1.788 43 P CA 0.077 62.868 63.100 -0.514 0.000 1.061 43 P CB 0.180 31.423 31.700 -0.761 0.000 1.967 44 L N 3.739 124.779 121.223 -0.305 0.000 2.305 44 L HA 0.264 4.604 4.340 -0.000 0.000 0.284 44 L C -0.087 176.698 176.870 -0.141 0.000 1.013 44 L CA -0.857 53.817 54.840 -0.277 0.000 0.819 44 L CB 1.861 43.735 42.059 -0.309 0.000 1.227 44 L HN -0.100 nan 8.230 nan 0.000 0.417 45 V N 3.978 123.773 119.914 -0.198 0.000 2.644 45 V HA -0.018 4.102 4.120 -0.000 0.000 0.305 45 V C 1.457 177.622 176.094 0.118 0.000 1.053 45 V CA 1.280 63.493 62.300 -0.146 0.000 1.186 45 V CB 0.704 32.299 31.823 -0.379 0.000 0.895 45 V HN 1.005 nan 8.190 nan 0.000 0.490 46 T N -1.074 113.552 114.554 0.120 0.000 3.001 46 T HA -0.038 4.312 4.350 -0.000 0.000 0.251 46 T C 1.355 176.143 174.700 0.147 0.000 1.040 46 T CA 0.468 62.673 62.100 0.174 0.000 0.985 46 T CB -0.021 68.953 68.868 0.177 0.000 1.011 46 T HN 0.768 nan 8.240 nan 0.000 0.509 47 T N 0.199 114.788 114.554 0.060 0.000 3.148 47 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 47 T C 0.444 175.137 174.700 -0.011 0.000 1.134 47 T CA -0.142 61.931 62.100 -0.045 0.000 1.051 47 T CB -0.445 68.365 68.868 -0.095 0.000 0.959 47 T HN 0.721 nan 8.240 nan 0.000 0.525 48 K N 0.527 120.941 120.400 0.024 0.000 2.561 48 K HA 0.314 4.634 4.320 -0.000 0.000 0.254 48 K C -1.130 175.496 176.600 0.045 0.000 0.942 48 K CA -0.921 55.381 56.287 0.025 0.000 0.818 48 K CB 1.839 34.322 32.500 -0.028 0.000 1.306 48 K HN 0.066 nan 8.250 nan 0.000 0.435 49 R N 2.918 123.443 120.500 0.042 0.000 2.522 49 R HA 0.124 4.463 4.340 -0.000 0.000 0.284 49 R C -1.029 175.367 176.300 0.161 0.000 1.032 49 R CA -0.008 56.136 56.100 0.073 0.000 1.049 49 R CB 0.205 30.514 30.300 0.015 0.000 0.956 49 R HN 0.683 nan 8.270 nan 0.000 0.422 50 C N 3.910 123.385 119.300 0.292 0.000 2.358 50 C HA 0.228 4.688 4.460 -0.000 0.000 0.342 50 C C 0.353 175.459 174.990 0.192 0.000 1.234 50 C CA -0.568 58.549 59.018 0.166 0.000 1.969 50 C CB 0.786 28.536 27.740 0.017 0.000 2.346 50 C HN 0.799 nan 8.230 nan 0.000 0.525 51 H N 2.540 121.633 119.070 0.038 0.000 3.205 51 H HA 0.068 4.624 4.556 -0.000 0.000 0.262 51 H C 0.928 176.191 175.328 -0.108 0.000 1.333 51 H CA -0.273 55.789 56.048 0.024 0.000 1.499 51 H CB 0.432 30.257 29.762 0.104 0.000 1.609 51 H HN 0.669 nan 8.280 nan 0.000 0.498 52 L N 4.725 125.862 121.223 -0.144 0.000 2.191 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 52 L C 2.746 179.500 176.870 -0.194 0.000 1.103 52 L CA 1.236 55.948 54.840 -0.214 0.000 0.769 52 L CB -0.342 41.628 42.059 -0.150 0.000 0.908 52 L HN 0.550 nan 8.230 nan 0.000 0.438 53 R N -1.504 118.811 120.500 -0.307 0.000 2.115 53 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 53 R C 2.027 178.213 176.300 -0.190 0.000 1.100 53 R CA 1.507 57.486 56.100 -0.201 0.000 0.980 53 R CB -0.209 29.849 30.300 -0.403 0.000 0.875 53 R HN 0.303 nan 8.270 nan 0.000 0.445 54 S N 1.154 116.681 115.700 -0.288 0.000 2.355 54 S HA -0.016 4.454 4.470 -0.000 0.000 0.222 54 S C 1.976 176.517 174.600 -0.100 0.000 1.031 54 S CA 1.185 59.366 58.200 -0.033 0.000 0.993 54 S CB -0.125 63.230 63.200 0.260 0.000 0.859 54 S HN 0.282 nan 8.310 nan 0.000 0.453 55 I N 1.417 121.726 120.570 -0.435 0.000 2.127 55 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 55 I C 2.059 178.013 176.117 -0.271 0.000 1.075 55 I CA 1.401 62.402 61.300 -0.498 0.000 1.334 55 I CB -0.518 37.107 38.000 -0.626 0.000 1.040 55 I HN 0.259 nan 8.210 nan 0.000 0.405 56 I N 0.010 120.443 120.570 -0.228 0.000 2.113 56 I HA -0.320 3.849 4.170 -0.000 0.000 0.238 56 I C 2.578 178.595 176.117 -0.167 0.000 1.070 56 I CA 1.793 62.957 61.300 -0.226 0.000 1.332 56 I CB -0.724 37.188 38.000 -0.147 0.000 1.044 56 I HN 0.219 nan 8.210 nan 0.000 0.402 57 H N 0.057 119.149 119.070 0.036 0.000 2.387 57 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 57 H C 2.224 177.640 175.328 0.147 0.000 1.090 57 H CA 1.698 57.838 56.048 0.152 0.000 1.332 57 H CB -0.026 29.763 29.762 0.045 0.000 1.386 57 H HN 0.338 nan 8.280 nan 0.000 0.516 58 E N 0.388 120.656 120.200 0.112 0.000 2.049 58 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 58 E C 2.076 178.424 176.600 -0.419 0.000 1.007 58 E CA 1.228 57.609 56.400 -0.032 0.000 0.809 58 E CB -0.108 29.581 29.700 -0.017 0.000 0.749 58 E HN 0.268 nan 8.360 nan 0.000 0.450 59 L N 1.098 122.108 121.223 -0.356 0.000 1.989 59 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 59 L C 2.294 179.139 176.870 -0.042 0.000 1.071 59 L CA 1.716 56.408 54.840 -0.247 0.000 0.749 59 L CB -0.625 41.329 42.059 -0.176 0.000 0.890 59 L HN 0.234 nan 8.230 nan 0.000 0.431 60 L N -1.929 119.308 121.223 0.023 0.000 2.265 60 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 60 L C 2.328 179.245 176.870 0.080 0.000 1.117 60 L CA 1.232 56.142 54.840 0.116 0.000 0.782 60 L CB -0.704 41.465 42.059 0.183 0.000 0.914 60 L HN 0.575 nan 8.230 nan 0.000 0.441 61 W N 0.580 121.769 121.300 -0.186 0.000 2.409 61 W HA -0.156 4.504 4.660 0.000 0.000 0.299 61 W C 2.135 178.598 176.519 -0.092 0.000 1.203 61 W CA 0.906 58.078 57.345 -0.288 0.000 1.298 61 W CB -0.319 29.025 29.460 -0.192 0.000 1.127 61 W HN -0.032 nan 8.180 nan 0.000 0.528 62 F N 0.914 120.725 119.950 -0.232 0.000 2.026 62 F HA -0.204 4.323 4.527 0.000 0.000 0.296 62 F C 2.361 178.067 175.800 -0.157 0.000 1.133 62 F CA 1.554 59.249 58.000 -0.508 0.000 1.188 62 F CB -1.642 36.887 39.000 -0.785 0.000 0.968 62 F HN -0.202 nan 8.300 nan 0.000 0.476 63 L N -0.389 121.038 121.223 0.340 0.000 2.351 63 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 63 L C 2.225 179.335 176.870 0.401 0.000 1.127 63 L CA 0.949 56.077 54.840 0.481 0.000 0.786 63 L CB -0.571 41.746 42.059 0.430 0.000 0.914 63 L HN 0.236 nan 8.230 nan 0.000 0.443 64 Q N -0.288 119.616 119.800 0.175 0.000 2.424 64 Q HA 0.083 4.423 4.340 -0.000 0.000 0.204 64 Q C 1.557 177.548 176.000 -0.015 0.000 0.933 64 Q CA 0.848 56.691 55.803 0.068 0.000 0.929 64 Q CB 0.481 29.204 28.738 -0.024 0.000 1.037 64 Q HN 0.543 nan 8.270 nan 0.000 0.511 65 G N 2.371 111.147 108.800 -0.040 0.000 2.176 65 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 65 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 65 G C -0.375 174.409 174.900 -0.194 0.000 1.024 65 G CA 0.440 45.480 45.100 -0.099 0.000 0.755 65 G HN 0.311 nan 8.290 nan 0.000 0.507 66 D N -0.001 120.213 120.400 -0.310 0.000 2.264 66 D HA 0.568 5.208 4.640 -0.000 0.000 0.250 66 D C 1.660 177.642 176.300 -0.528 0.000 1.113 66 D CA 0.417 54.252 54.000 -0.274 0.000 0.871 66 D CB 0.964 41.719 40.800 -0.074 0.000 1.167 66 D HN 0.247 nan 8.370 nan 0.000 0.447 67 T N 0.098 114.548 114.554 -0.173 0.000 3.044 67 T HA 0.186 4.536 4.350 -0.000 0.000 0.260 67 T C 0.570 175.407 174.700 0.228 0.000 1.019 67 T CA -0.583 61.452 62.100 -0.108 0.000 0.921 67 T CB -0.047 68.751 68.868 -0.116 0.000 1.053 67 T HN 0.217 nan 8.240 nan 0.000 0.533 68 N N 1.827 120.759 118.700 0.387 0.000 2.408 68 N HA 0.306 5.046 4.740 -0.000 0.000 0.280 68 N C 1.156 176.868 175.510 0.336 0.000 1.002 68 N CA -0.374 52.876 53.050 0.333 0.000 0.907 68 N CB 1.703 40.309 38.487 0.199 0.000 1.161 68 N HN 0.410 nan 8.380 nan 0.000 0.488 69 I N 1.244 121.850 120.570 0.060 0.000 3.083 69 I HA -0.026 4.144 4.170 -0.000 0.000 0.273 69 I C 1.808 177.669 176.117 -0.427 0.000 1.297 69 I CA 0.404 61.513 61.300 -0.319 0.000 1.452 69 I CB -0.181 37.604 38.000 -0.359 0.000 1.078 69 I HN 0.359 nan 8.210 nan 0.000 0.484 70 A N 2.451 125.167 122.820 -0.174 0.000 1.859 70 A HA -0.365 3.955 4.320 -0.000 0.000 0.218 70 A C 2.331 179.873 177.584 -0.070 0.000 1.242 70 A CA 2.508 54.495 52.037 -0.083 0.000 0.661 70 A CB -1.652 17.375 19.000 0.045 0.000 0.842 70 A HN 0.692 nan 8.150 nan 0.000 0.455 71 Y N 0.502 120.746 120.300 -0.094 0.000 2.173 71 Y HA -0.249 4.302 4.550 0.000 0.000 0.282 71 Y C 1.951 177.706 175.900 -0.242 0.000 1.192 71 Y CA 2.161 60.206 58.100 -0.093 0.000 1.176 71 Y CB -0.389 38.094 38.460 0.039 0.000 0.969 71 Y HN 0.252 nan 8.280 nan 0.000 0.519 72 L N -0.982 120.032 121.223 -0.348 0.000 2.141 72 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 72 L C 2.395 179.112 176.870 -0.254 0.000 1.094 72 L CA 1.449 56.035 54.840 -0.424 0.000 0.763 72 L CB -0.624 41.114 42.059 -0.536 0.000 0.908 72 L HN 0.396 nan 8.230 nan 0.000 0.437 73 H N -0.240 118.674 119.070 -0.260 0.000 2.299 73 H HA -0.155 4.401 4.556 0.000 0.000 0.302 73 H C 2.057 177.241 175.328 -0.240 0.000 1.078 73 H CA 1.185 57.116 56.048 -0.195 0.000 1.323 73 H CB 0.177 29.872 29.762 -0.112 0.000 1.381 73 H HN 0.353 nan 8.280 nan 0.000 0.498 74 E N 0.583 120.703 120.200 -0.134 0.000 2.219 74 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 74 E C 0.828 177.232 176.600 -0.326 0.000 0.998 74 E CA 1.219 57.494 56.400 -0.208 0.000 0.818 74 E CB -0.141 29.423 29.700 -0.226 0.000 0.741 74 E HN 0.535 nan 8.360 nan 0.000 0.477 75 N N 0.131 118.531 118.700 -0.500 0.000 2.251 75 N HA 0.089 4.829 4.740 -0.000 0.000 0.217 75 N C -0.935 174.316 175.510 -0.431 0.000 1.124 75 N CA -0.118 52.537 53.050 -0.658 0.000 0.843 75 N CB 0.456 38.123 38.487 -1.367 0.000 1.024 75 N HN 0.067 nan 8.380 nan 0.000 0.501 76 N N -0.425 118.119 118.700 -0.260 0.000 2.725 76 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 76 N C -1.562 173.895 175.510 -0.089 0.000 1.031 76 N CA 0.234 53.197 53.050 -0.146 0.000 0.720 76 N CB -0.864 37.555 38.487 -0.113 0.000 0.930 76 N HN -0.027 nan 8.380 nan 0.000 0.543 77 V N 0.868 120.732 119.914 -0.083 0.000 2.350 77 V HA 0.340 4.460 4.120 -0.000 0.000 0.285 77 V C 1.235 177.380 176.094 0.085 0.000 1.014 77 V CA 0.106 62.404 62.300 -0.003 0.000 0.831 77 V CB 1.493 33.288 31.823 -0.047 0.000 1.000 77 V HN 0.468 nan 8.190 nan 0.000 0.433 78 T N 1.701 116.315 114.554 0.100 0.000 3.105 78 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 78 T C 1.503 176.275 174.700 0.119 0.000 1.047 78 T CA 0.537 62.711 62.100 0.122 0.000 0.944 78 T CB -0.368 68.528 68.868 0.047 0.000 1.016 78 T HN 0.607 nan 8.240 nan 0.000 0.544 79 I N -3.232 117.397 120.570 0.099 0.000 2.530 79 I HA 0.154 4.324 4.170 -0.000 0.000 0.257 79 I C 1.434 177.514 176.117 -0.061 0.000 1.179 79 I CA 0.856 62.149 61.300 -0.012 0.000 1.440 79 I CB -0.507 37.447 38.000 -0.078 0.000 1.087 79 I HN 0.208 nan 8.210 nan 0.000 0.440 80 W N 1.220 122.665 121.300 0.241 0.000 2.966 80 W HA 0.229 4.889 4.660 0.000 0.000 0.406 80 W C 1.384 178.119 176.519 0.360 0.000 1.027 80 W CA -0.548 57.023 57.345 0.377 0.000 1.930 80 W CB 0.174 29.752 29.460 0.196 0.000 1.144 80 W HN 0.011 nan 8.180 nan 0.000 0.626 81 D N 1.026 121.646 120.400 0.368 0.000 2.084 81 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 81 D C 2.171 178.509 176.300 0.064 0.000 0.990 81 D CA 1.576 55.704 54.000 0.213 0.000 0.826 81 D CB -0.135 40.760 40.800 0.158 0.000 0.971 81 D HN 0.244 nan 8.370 nan 0.000 0.453 82 E N -0.348 119.711 120.200 -0.235 0.000 2.409 82 E HA -0.148 4.201 4.350 -0.000 0.000 0.198 82 E C 1.437 177.609 176.600 -0.713 0.000 1.024 82 E CA 0.523 56.543 56.400 -0.633 0.000 0.861 82 E CB -0.422 28.649 29.700 -1.048 0.000 0.788 82 E HN 0.575 nan 8.360 nan 0.000 0.521 83 W N 0.876 122.288 121.300 0.187 0.000 3.103 83 W HA 0.492 5.152 4.660 -0.000 0.000 0.325 83 W C 0.781 177.429 176.519 0.215 0.000 1.170 83 W CA -0.468 57.013 57.345 0.227 0.000 1.712 83 W CB 0.272 29.957 29.460 0.375 0.000 1.068 83 W HN -0.048 nan 8.180 nan 0.000 0.592 84 A N 1.991 125.020 122.820 0.348 0.000 2.313 84 A HA 0.278 4.598 4.320 -0.000 0.000 0.261 84 A C 0.279 177.954 177.584 0.152 0.000 1.090 84 A CA -0.015 52.173 52.037 0.251 0.000 0.807 84 A CB 0.235 19.369 19.000 0.223 0.000 1.055 84 A HN 0.140 nan 8.150 nan 0.000 0.492 85 D N -0.570 119.904 120.400 0.123 0.000 2.478 85 D HA 0.126 4.766 4.640 -0.000 0.000 0.269 85 D C 1.021 177.362 176.300 0.069 0.000 1.232 85 D CA 0.046 54.095 54.000 0.083 0.000 1.059 85 D CB 0.149 40.991 40.800 0.071 0.000 1.104 85 D HN 0.535 nan 8.370 nan 0.000 0.566 86 E N -0.038 120.193 120.200 0.052 0.000 2.401 86 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 86 E C 0.442 177.071 176.600 0.049 0.000 1.023 86 E CA 1.017 57.443 56.400 0.044 0.000 0.859 86 E CB -0.781 28.939 29.700 0.032 0.000 0.780 86 E HN 0.591 nan 8.360 nan 0.000 0.523 87 N N -0.005 118.726 118.700 0.053 0.000 2.368 87 N HA 0.168 4.908 4.740 -0.000 0.000 0.178 87 N C 0.789 176.336 175.510 0.061 0.000 1.076 87 N CA 0.545 53.627 53.050 0.052 0.000 0.889 87 N CB 0.942 39.457 38.487 0.046 0.000 1.040 87 N HN 0.331 nan 8.380 nan 0.000 0.463 88 G N 0.753 109.596 108.800 0.071 0.000 2.131 88 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.201 88 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.201 88 G C -1.023 173.937 174.900 0.101 0.000 1.000 88 G CA -0.458 44.687 45.100 0.076 0.000 0.680 88 G HN 0.186 nan 8.290 nan 0.000 0.514 89 D N -0.358 120.102 120.400 0.100 0.000 2.225 89 D HA 0.572 5.212 4.640 -0.000 0.000 0.249 89 D C 1.406 177.779 176.300 0.121 0.000 1.052 89 D CA -0.293 53.768 54.000 0.102 0.000 0.909 89 D CB 1.643 42.482 40.800 0.064 0.000 1.186 89 D HN 0.136 nan 8.370 nan 0.000 0.431 90 L N 0.737 122.026 121.223 0.109 0.000 2.701 90 L HA 0.301 4.641 4.340 -0.000 0.000 0.238 90 L C 1.218 178.100 176.870 0.020 0.000 1.106 90 L CA 0.082 54.987 54.840 0.108 0.000 0.898 90 L CB 0.258 42.391 42.059 0.123 0.000 1.188 90 L HN 0.653 nan 8.230 nan 0.000 0.508 91 G N 0.505 109.295 108.800 -0.016 0.000 2.566 91 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.599 91 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.599 91 G C -2.701 172.123 174.900 -0.126 0.000 1.292 91 G CA -0.819 44.243 45.100 -0.063 0.000 0.922 91 G HN -0.144 nan 8.290 nan 0.000 0.514 92 P HA 0.281 nan 4.420 nan 0.000 0.238 92 P C 1.147 178.279 177.300 -0.279 0.000 1.649 92 P CA 0.527 63.509 63.100 -0.197 0.000 0.960 92 P CB -0.681 30.900 31.700 -0.198 0.000 1.911 93 V N -2.093 117.626 119.914 -0.325 0.000 3.815 93 V HA 0.025 4.145 4.120 -0.000 0.000 0.269 93 V C 1.567 177.345 176.094 -0.527 0.000 0.928 93 V CA -0.199 61.793 62.300 -0.514 0.000 0.912 93 V CB -1.090 30.410 31.823 -0.538 0.000 1.227 93 V HN 0.076 nan 8.190 nan 0.000 0.404 94 Y N 1.417 121.395 120.300 -0.536 0.000 2.024 94 Y HA -0.273 4.277 4.550 -0.000 0.000 0.257 94 Y C 2.787 178.144 175.900 -0.905 0.000 1.233 94 Y CA 2.793 60.381 58.100 -0.853 0.000 1.087 94 Y CB -1.783 35.748 38.460 -1.548 0.000 0.905 94 Y HN 0.757 nan 8.280 nan 0.000 0.503 95 G N -0.423 107.994 108.800 -0.638 0.000 2.529 95 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 95 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 95 G C 1.778 176.568 174.900 -0.183 0.000 1.177 95 G CA 1.395 46.231 45.100 -0.440 0.000 0.773 95 G HN 0.254 nan 8.290 nan 0.000 0.573 96 K N -0.050 120.231 120.400 -0.199 0.000 2.097 96 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 96 K C 2.549 179.160 176.600 0.017 0.000 1.049 96 K CA 1.173 57.403 56.287 -0.096 0.000 0.933 96 K CB -0.135 32.282 32.500 -0.139 0.000 0.717 96 K HN 0.279 nan 8.250 nan 0.000 0.442 97 Q N -1.239 118.583 119.800 0.037 0.000 2.269 97 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 97 Q C 1.914 178.197 176.000 0.472 0.000 0.946 97 Q CA 0.707 56.640 55.803 0.216 0.000 0.877 97 Q CB -0.164 28.682 28.738 0.179 0.000 0.963 97 Q HN 0.333 nan 8.270 nan 0.000 0.472 98 W N 1.365 122.745 121.300 0.133 0.000 2.407 98 W HA -0.004 4.656 4.660 -0.000 0.000 0.305 98 W C 1.976 178.594 176.519 0.164 0.000 1.196 98 W CA 0.522 57.969 57.345 0.169 0.000 1.311 98 W CB -0.091 29.476 29.460 0.178 0.000 1.135 98 W HN 0.069 nan 8.180 nan 0.000 0.514 99 R N -0.616 120.106 120.500 0.370 0.000 2.290 99 R HA 0.344 4.684 4.340 -0.000 0.000 0.197 99 R C 0.154 176.545 176.300 0.152 0.000 0.913 99 R CA 0.739 56.972 56.100 0.223 0.000 1.040 99 R CB -0.155 30.228 30.300 0.139 0.000 0.992 99 R HN -0.001 nan 8.270 nan 0.000 0.500 100 A N 0.399 123.333 122.820 0.191 0.000 3.200 100 A HA 0.102 4.422 4.320 -0.000 0.000 0.274 100 A C -1.353 176.431 177.584 0.333 0.000 1.220 100 A CA -0.720 51.449 52.037 0.220 0.000 0.904 100 A CB -0.183 18.843 19.000 0.043 0.000 1.415 100 A HN 0.301 nan 8.150 nan 0.000 0.630 101 W N 4.164 125.544 121.300 0.134 0.000 2.446 101 W HA 0.352 5.012 4.660 -0.000 0.000 0.316 101 W C -2.926 173.626 176.519 0.054 0.000 1.376 101 W CA -2.012 55.386 57.345 0.088 0.000 1.300 101 W CB 0.740 30.238 29.460 0.064 0.000 1.351 101 W HN 0.350 nan 8.180 nan 0.000 0.530 102 P HA 0.013 nan 4.420 nan 0.000 0.270 102 P C 0.287 177.567 177.300 -0.032 0.000 1.242 102 P CA 0.431 63.436 63.100 -0.159 0.000 0.768 102 P CB 0.393 31.973 31.700 -0.201 0.000 0.820 103 T N 1.801 116.364 114.554 0.014 0.000 2.816 103 T HA 0.287 4.637 4.350 -0.000 0.000 0.282 103 T C -1.347 173.358 174.700 0.009 0.000 0.993 103 T CA -1.621 60.541 62.100 0.104 0.000 0.994 103 T CB -0.197 68.712 68.868 0.069 0.000 1.025 103 T HN 0.135 nan 8.240 nan 0.000 0.529 104 P HA -0.055 nan 4.420 nan 0.000 0.218 104 P C 0.913 178.205 177.300 -0.013 0.000 1.148 104 P CA 1.139 64.245 63.100 0.008 0.000 0.822 104 P CB -0.118 31.599 31.700 0.027 0.000 0.784 105 D N -1.868 118.524 120.400 -0.013 0.000 2.349 105 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 105 D C 1.420 177.702 176.300 -0.030 0.000 1.016 105 D CA 0.735 54.725 54.000 -0.016 0.000 0.870 105 D CB -0.581 40.216 40.800 -0.005 0.000 0.917 105 D HN 0.278 nan 8.370 nan 0.000 0.524 106 G N -0.056 108.706 108.800 -0.064 0.000 2.192 106 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.193 106 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.193 106 G C 0.439 175.259 174.900 -0.132 0.000 0.999 106 G CA -0.204 44.843 45.100 -0.088 0.000 0.659 106 G HN 0.401 nan 8.290 nan 0.000 0.503 107 R N -0.501 119.927 120.500 -0.120 0.000 2.571 107 R HA 0.693 5.033 4.340 -0.000 0.000 0.259 107 R C -0.417 175.728 176.300 -0.259 0.000 1.226 107 R CA -0.250 55.807 56.100 -0.071 0.000 1.157 107 R CB 0.296 30.598 30.300 0.002 0.000 1.220 107 R HN 0.459 nan 8.270 nan 0.000 0.605 108 H N -0.826 118.286 119.070 0.070 0.000 3.026 108 H HA 0.355 4.911 4.556 0.000 0.000 0.352 108 H C -1.092 174.293 175.328 0.096 0.000 1.090 108 H CA -0.395 55.710 56.048 0.095 0.000 1.268 108 H CB 1.335 31.136 29.762 0.064 0.000 1.816 108 H HN 0.291 nan 8.280 nan 0.000 0.518 109 I N 1.998 122.717 120.570 0.248 0.000 2.354 109 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 109 I C -0.321 175.900 176.117 0.174 0.000 0.989 109 I CA -0.568 60.826 61.300 0.157 0.000 1.188 109 I CB 1.263 39.307 38.000 0.074 0.000 1.342 109 I HN 0.574 nan 8.210 nan 0.000 0.457 110 D N 6.269 126.743 120.400 0.124 0.000 2.441 110 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 110 D C 0.863 177.230 176.300 0.111 0.000 1.156 110 D CA 0.034 54.110 54.000 0.126 0.000 0.896 110 D CB 0.909 41.761 40.800 0.086 0.000 1.028 110 D HN 0.493 nan 8.370 nan 0.000 0.509 111 Q N 2.635 122.509 119.800 0.122 0.000 2.226 111 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 111 Q C 1.569 177.594 176.000 0.042 0.000 0.975 111 Q CA 0.729 56.554 55.803 0.036 0.000 0.866 111 Q CB 0.428 29.158 28.738 -0.012 0.000 0.915 111 Q HN 0.599 nan 8.270 nan 0.000 0.440 112 I N 0.324 120.980 120.570 0.144 0.000 2.202 112 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 112 I C 2.182 178.401 176.117 0.171 0.000 1.091 112 I CA 1.414 62.820 61.300 0.177 0.000 1.368 112 I CB -1.396 36.821 38.000 0.361 0.000 1.058 112 I HN 0.156 nan 8.210 nan 0.000 0.410 113 T N 0.925 115.628 114.554 0.248 0.000 2.720 113 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 113 T C 1.904 176.655 174.700 0.085 0.000 1.037 113 T CA 2.171 64.392 62.100 0.202 0.000 1.144 113 T CB -0.287 68.684 68.868 0.172 0.000 0.864 113 T HN 0.366 nan 8.240 nan 0.000 0.444 114 T N 1.708 116.295 114.554 0.055 0.000 2.684 114 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 114 T C 2.134 176.825 174.700 -0.016 0.000 1.036 114 T CA 1.068 63.174 62.100 0.010 0.000 1.148 114 T CB -0.597 68.263 68.868 -0.012 0.000 0.863 114 T HN 0.157 nan 8.240 nan 0.000 0.436 115 V N 1.230 121.127 119.914 -0.029 0.000 2.407 115 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 115 V C 2.450 178.480 176.094 -0.107 0.000 1.055 115 V CA 1.283 63.541 62.300 -0.071 0.000 1.049 115 V CB -0.620 31.160 31.823 -0.072 0.000 0.662 115 V HN 0.403 nan 8.190 nan 0.000 0.455 116 L N -0.126 121.050 121.223 -0.078 0.000 2.017 116 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 116 L C 2.298 179.136 176.870 -0.053 0.000 1.073 116 L CA 2.123 56.914 54.840 -0.083 0.000 0.745 116 L CB -0.566 41.474 42.059 -0.033 0.000 0.894 116 L HN 0.443 nan 8.230 nan 0.000 0.432 117 N N -1.128 117.559 118.700 -0.022 0.000 2.223 117 N HA -0.227 4.513 4.740 -0.000 0.000 0.185 117 N C 1.757 177.251 175.510 -0.027 0.000 1.016 117 N CA 0.962 54.003 53.050 -0.014 0.000 0.863 117 N CB 0.021 38.510 38.487 0.003 0.000 0.983 117 N HN 0.443 nan 8.380 nan 0.000 0.429 118 Q N 0.531 120.309 119.800 -0.037 0.000 2.083 118 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 118 Q C 2.052 178.024 176.000 -0.048 0.000 0.969 118 Q CA 0.765 56.546 55.803 -0.037 0.000 0.838 118 Q CB 0.013 28.731 28.738 -0.033 0.000 0.900 118 Q HN 0.404 nan 8.270 nan 0.000 0.436 119 L N 0.468 121.648 121.223 -0.071 0.000 2.201 119 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 119 L C 2.074 178.907 176.870 -0.062 0.000 1.105 119 L CA 1.191 55.982 54.840 -0.083 0.000 0.775 119 L CB -0.065 41.908 42.059 -0.143 0.000 0.913 119 L HN 0.145 nan 8.230 nan 0.000 0.440 120 K N -0.429 119.940 120.400 -0.051 0.000 2.128 120 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 120 K C 1.592 178.174 176.600 -0.029 0.000 1.050 120 K CA 1.166 57.431 56.287 -0.037 0.000 0.966 120 K CB 0.084 32.567 32.500 -0.028 0.000 0.759 120 K HN 0.240 nan 8.250 nan 0.000 0.454 121 N N 0.078 118.762 118.700 -0.027 0.000 2.388 121 N HA -0.052 4.688 4.740 -0.000 0.000 0.176 121 N C -0.359 175.136 175.510 -0.025 0.000 1.062 121 N CA 0.633 53.669 53.050 -0.022 0.000 0.895 121 N CB 0.588 39.065 38.487 -0.017 0.000 1.018 121 N HN -0.024 nan 8.380 nan 0.000 0.456 122 D N -0.705 119.677 120.400 -0.030 0.000 2.846 122 D HA 0.166 4.806 4.640 -0.000 0.000 0.279 122 D C -2.104 174.173 176.300 -0.039 0.000 1.222 122 D CA -1.790 52.191 54.000 -0.031 0.000 0.769 122 D CB 0.813 41.598 40.800 -0.025 0.000 1.299 122 D HN -0.055 nan 8.370 nan 0.000 0.537 123 P HA -0.051 nan 4.420 nan 0.000 0.220 123 P C 0.619 177.868 177.300 -0.086 0.000 1.148 123 P CA 0.746 63.808 63.100 -0.064 0.000 0.803 123 P CB 0.525 32.184 31.700 -0.068 0.000 0.782 124 D N -0.373 119.980 120.400 -0.079 0.000 2.347 124 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 124 D C 0.902 177.164 176.300 -0.064 0.000 0.976 124 D CA 0.472 54.415 54.000 -0.095 0.000 0.884 124 D CB -0.229 40.529 40.800 -0.069 0.000 0.915 124 D HN 0.124 nan 8.370 nan 0.000 0.526 125 S N 0.265 115.942 115.700 -0.039 0.000 2.554 125 S HA -0.069 4.401 4.470 -0.000 0.000 0.290 125 S C 1.140 175.748 174.600 0.013 0.000 1.309 125 S CA 0.130 58.323 58.200 -0.012 0.000 1.047 125 S CB 0.605 63.799 63.200 -0.010 0.000 0.828 125 S HN 0.142 nan 8.310 nan 0.000 0.509 126 R N 2.300 122.817 120.500 0.028 0.000 2.432 126 R HA 0.218 4.558 4.340 -0.000 0.000 0.260 126 R C 0.755 177.085 176.300 0.051 0.000 0.935 126 R CA 0.012 56.147 56.100 0.059 0.000 1.080 126 R CB 0.293 30.626 30.300 0.055 0.000 1.155 126 R HN 0.512 nan 8.270 nan 0.000 0.531 127 R N 0.636 121.154 120.500 0.030 0.000 2.633 127 R HA 0.280 4.620 4.340 -0.000 0.000 0.348 127 R C -0.308 175.993 176.300 0.002 0.000 1.100 127 R CA -0.130 55.979 56.100 0.015 0.000 1.068 127 R CB 0.451 30.748 30.300 -0.005 0.000 1.351 127 R HN 0.028 nan 8.270 nan 0.000 0.575 128 I N 2.136 122.725 120.570 0.032 0.000 2.293 128 I HA 0.173 4.343 4.170 -0.000 0.000 0.299 128 I C -0.117 176.005 176.117 0.008 0.000 1.153 128 I CA 0.511 61.841 61.300 0.049 0.000 1.302 128 I CB -0.006 38.069 38.000 0.124 0.000 1.460 128 I HN 0.043 nan 8.210 nan 0.000 0.552 129 I N 5.200 125.690 120.570 -0.133 0.000 2.994 129 I HA 0.525 4.695 4.170 -0.000 0.000 0.306 129 I C -0.886 174.885 176.117 -0.577 0.000 1.195 129 I CA -1.027 60.026 61.300 -0.410 0.000 1.001 129 I CB 2.887 40.648 38.000 -0.398 0.000 1.244 129 I HN -0.056 nan 8.210 nan 0.000 0.437 130 V N 2.449 121.730 119.914 -1.054 0.000 2.577 130 V HA 0.453 4.572 4.120 -0.000 0.000 0.303 130 V C -0.524 174.974 176.094 -0.993 0.000 1.042 130 V CA -0.497 61.175 62.300 -1.046 0.000 0.872 130 V CB 1.877 32.814 31.823 -1.477 0.000 0.998 130 V HN 0.736 nan 8.190 nan 0.000 0.423 131 S N 2.408 117.874 115.700 -0.390 0.000 2.502 131 S HA 0.737 5.207 4.470 -0.000 0.000 0.304 131 S C 0.635 175.506 174.600 0.452 0.000 1.097 131 S CA 0.282 58.540 58.200 0.098 0.000 1.045 131 S CB 1.864 65.275 63.200 0.351 0.000 1.019 131 S HN 1.005 nan 8.310 nan 0.000 0.481 132 A N 4.119 127.268 122.820 0.548 0.000 2.303 132 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 132 A C 0.681 178.489 177.584 0.372 0.000 1.205 132 A CA -0.368 51.956 52.037 0.478 0.000 0.875 132 A CB -0.019 19.248 19.000 0.445 0.000 0.910 132 A HN 0.866 nan 8.150 nan 0.000 0.501 133 W N 2.333 123.822 121.300 0.316 0.000 1.438 133 W HA 0.158 4.818 4.660 -0.001 0.000 0.455 133 W C -0.138 176.529 176.519 0.246 0.000 0.656 133 W CA -0.378 57.104 57.345 0.228 0.000 2.049 133 W CB -0.549 29.052 29.460 0.235 0.000 1.683 133 W HN 0.435 nan 8.180 nan 0.000 0.228 134 N N 1.745 120.355 118.700 -0.149 0.000 2.663 134 N HA 0.044 4.784 4.740 -0.000 0.000 0.250 134 N C 1.127 176.384 175.510 -0.422 0.000 1.129 134 N CA -0.284 52.471 53.050 -0.491 0.000 0.995 134 N CB 0.741 38.561 38.487 -1.111 0.000 1.324 134 N HN -0.017 nan 8.380 nan 0.000 0.512 135 V N 3.133 122.918 119.914 -0.214 0.000 2.363 135 V HA -0.267 3.853 4.120 -0.000 0.000 0.254 135 V C 2.298 178.277 176.094 -0.190 0.000 1.074 135 V CA 2.299 64.480 62.300 -0.198 0.000 1.069 135 V CB -0.770 31.085 31.823 0.055 0.000 0.659 135 V HN 0.845 nan 8.190 nan 0.000 0.455 136 G N -1.081 107.613 108.800 -0.176 0.000 2.471 136 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 136 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 136 G C 1.221 175.997 174.900 -0.207 0.000 1.125 136 G CA 0.550 45.553 45.100 -0.160 0.000 0.775 136 G HN 0.615 nan 8.290 nan 0.000 0.548 137 E N -0.400 119.624 120.200 -0.293 0.000 2.583 137 E HA 0.233 4.583 4.350 -0.000 0.000 0.213 137 E C 1.913 178.340 176.600 -0.289 0.000 0.989 137 E CA -0.320 55.913 56.400 -0.277 0.000 0.991 137 E CB 0.400 29.912 29.700 -0.315 0.000 1.040 137 E HN 0.329 nan 8.360 nan 0.000 0.481 138 L N 2.033 123.055 121.223 -0.334 0.000 2.079 138 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 138 L C 2.182 178.922 176.870 -0.217 0.000 1.081 138 L CA 1.562 56.188 54.840 -0.356 0.000 0.752 138 L CB -0.482 41.303 42.059 -0.458 0.000 0.896 138 L HN 0.181 nan 8.230 nan 0.000 0.433 139 D N -0.341 119.965 120.400 -0.156 0.000 2.378 139 D HA -0.182 4.458 4.640 -0.000 0.000 0.222 139 D C 1.724 177.975 176.300 -0.080 0.000 0.980 139 D CA 0.900 54.844 54.000 -0.093 0.000 0.907 139 D CB -0.022 40.738 40.800 -0.067 0.000 0.899 139 D HN 0.191 nan 8.370 nan 0.000 0.527 140 K N -0.846 119.488 120.400 -0.109 0.000 2.352 140 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 140 K C 0.806 177.356 176.600 -0.083 0.000 1.038 140 K CA 0.076 56.311 56.287 -0.088 0.000 1.023 140 K CB 0.267 32.706 32.500 -0.102 0.000 0.840 140 K HN 0.153 nan 8.250 nan 0.000 0.519 141 M N -0.206 119.326 119.600 -0.113 0.000 2.242 141 M HA 0.159 4.639 4.480 -0.000 0.000 0.344 141 M C 1.221 177.512 176.300 -0.016 0.000 1.140 141 M CA -0.219 55.018 55.300 -0.105 0.000 1.160 141 M CB 1.288 33.769 32.600 -0.198 0.000 1.491 141 M HN 0.042 nan 8.290 nan 0.000 0.459 142 A N 2.436 125.285 122.820 0.049 0.000 1.972 142 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 142 A C 0.485 178.182 177.584 0.189 0.000 1.169 142 A CA 1.414 53.550 52.037 0.166 0.000 0.635 142 A CB 0.048 19.222 19.000 0.290 0.000 0.810 142 A HN 0.623 nan 8.150 nan 0.000 0.446 143 L N -3.354 117.939 121.223 0.117 0.000 2.582 143 L HA 0.642 4.982 4.340 -0.000 0.000 0.257 143 L C -0.356 176.520 176.870 0.010 0.000 0.974 143 L CA -0.064 54.836 54.840 0.101 0.000 0.851 143 L CB 1.540 43.671 42.059 0.120 0.000 1.424 143 L HN 0.177 nan 8.230 nan 0.000 0.412 144 A N 3.370 126.203 122.820 0.022 0.000 2.340 144 A HA 0.741 5.061 4.320 -0.000 0.000 0.268 144 A C -2.444 175.174 177.584 0.057 0.000 1.100 144 A CA -1.238 50.770 52.037 -0.048 0.000 0.803 144 A CB -0.410 18.619 19.000 0.048 0.000 1.043 144 A HN 0.560 nan 8.150 nan 0.000 0.488 145 P HA 0.038 nan 4.420 nan 0.000 0.261 145 P C 0.261 177.802 177.300 0.403 0.000 1.173 145 P CA -0.007 63.122 63.100 0.048 0.000 0.760 145 P CB 0.323 32.055 31.700 0.053 0.000 0.783 146 C N 1.427 121.017 119.300 0.483 0.000 2.507 146 C HA -0.003 4.457 4.460 -0.000 0.000 0.280 146 C C 1.123 176.400 174.990 0.477 0.000 1.345 146 C CA 0.308 59.602 59.018 0.461 0.000 1.736 146 C CB -1.762 26.259 27.740 0.467 0.000 2.060 146 C HN 0.677 nan 8.230 nan 0.000 0.498 147 H N -0.633 118.764 119.070 0.545 0.000 2.724 147 H HA 0.682 5.237 4.556 -0.000 0.000 0.278 147 H C 0.550 176.257 175.328 0.631 0.000 1.159 147 H CA 0.077 56.415 56.048 0.483 0.000 1.254 147 H CB 0.553 30.603 29.762 0.480 0.000 1.412 147 H HN 0.139 nan 8.280 nan 0.000 0.488 148 A N 3.757 126.903 122.820 0.543 0.000 1.861 148 A HA 0.155 4.475 4.320 -0.000 0.000 0.212 148 A C 0.018 177.987 177.584 0.641 0.000 1.199 148 A CA 0.531 52.918 52.037 0.583 0.000 0.613 148 A CB 0.111 19.382 19.000 0.452 0.000 0.846 148 A HN 0.599 nan 8.150 nan 0.000 0.446 149 F N -0.235 119.937 119.950 0.369 0.000 2.574 149 F HA 0.551 5.078 4.527 -0.001 0.000 0.313 149 F C -1.471 174.472 175.800 0.238 0.000 1.130 149 F CA -1.610 56.526 58.000 0.225 0.000 0.936 149 F CB 1.795 40.853 39.000 0.095 0.000 1.219 149 F HN 0.264 nan 8.300 nan 0.000 0.445 150 F N 2.959 122.693 119.950 -0.361 0.000 2.613 150 F HA 0.685 5.213 4.527 0.000 0.000 0.310 150 F C -1.612 173.891 175.800 -0.495 0.000 1.085 150 F CA -0.896 56.909 58.000 -0.326 0.000 0.945 150 F CB 1.741 40.565 39.000 -0.294 0.000 1.298 150 F HN 0.567 nan 8.300 nan 0.000 0.455 151 Q N 2.297 121.961 119.800 -0.226 0.000 2.331 151 Q HA 0.557 4.897 4.340 -0.000 0.000 0.272 151 Q C -2.265 173.616 176.000 -0.199 0.000 1.062 151 Q CA -0.606 55.062 55.803 -0.225 0.000 0.806 151 Q CB 2.212 30.920 28.738 -0.049 0.000 1.312 151 Q HN 0.721 nan 8.270 nan 0.000 0.431 152 F N 2.313 122.322 119.950 0.098 0.000 2.399 152 F HA 0.543 5.070 4.527 -0.000 0.000 0.328 152 F C -0.496 175.411 175.800 0.178 0.000 1.084 152 F CA -0.418 57.668 58.000 0.144 0.000 1.053 152 F CB 1.176 40.236 39.000 0.099 0.000 1.209 152 F HN 0.530 nan 8.300 nan 0.000 0.502 153 Y N 0.868 121.308 120.300 0.233 0.000 2.534 153 Y HA 0.720 5.270 4.550 -0.000 0.000 0.345 153 Y C -1.884 174.085 175.900 0.115 0.000 1.031 153 Y CA -1.131 57.044 58.100 0.124 0.000 1.022 153 Y CB 1.722 40.227 38.460 0.076 0.000 1.292 153 Y HN 0.331 nan 8.280 nan 0.000 0.459 154 V N 4.064 123.793 119.914 -0.308 0.000 2.531 154 V HA 0.931 5.051 4.120 -0.000 0.000 0.301 154 V C -0.906 174.915 176.094 -0.455 0.000 1.034 154 V CA -0.381 61.783 62.300 -0.225 0.000 0.865 154 V CB 1.256 33.001 31.823 -0.130 0.000 0.995 154 V HN 0.972 nan 8.190 nan 0.000 0.424 155 A N 2.748 125.439 122.820 -0.215 0.000 2.429 155 A HA 0.718 5.038 4.320 -0.000 0.000 0.289 155 A C -0.482 177.089 177.584 -0.021 0.000 1.043 155 A CA -0.476 51.478 52.037 -0.139 0.000 0.722 155 A CB 0.918 19.914 19.000 -0.007 0.000 1.243 155 A HN 0.861 nan 8.150 nan 0.000 0.415 156 D N 1.830 122.214 120.400 -0.027 0.000 2.699 156 D HA -0.170 4.470 4.640 -0.000 0.000 0.239 156 D C 1.190 177.489 176.300 -0.002 0.000 1.136 156 D CA 2.760 56.757 54.000 -0.005 0.000 0.668 156 D CB -1.279 39.531 40.800 0.016 0.000 1.060 156 D HN 2.170 nan 8.370 nan 0.000 0.429 157 G N -0.474 108.318 108.800 -0.015 0.000 2.180 157 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.263 157 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.263 157 G C 0.325 175.227 174.900 0.003 0.000 0.989 157 G CA 1.051 46.145 45.100 -0.009 0.000 0.692 157 G HN 0.518 nan 8.290 nan 0.000 0.526 158 K N -0.645 119.764 120.400 0.015 0.000 2.164 158 K HA 0.660 4.980 4.320 -0.000 0.000 0.258 158 K C -0.619 176.017 176.600 0.059 0.000 0.951 158 K CA -1.044 55.267 56.287 0.040 0.000 0.844 158 K CB 1.970 34.509 32.500 0.065 0.000 1.099 158 K HN 0.102 nan 8.250 nan 0.000 0.435 159 L N 1.913 123.180 121.223 0.074 0.000 2.287 159 L HA 0.358 4.698 4.340 -0.000 0.000 0.287 159 L C -0.916 176.076 176.870 0.205 0.000 1.022 159 L CA 0.284 55.201 54.840 0.129 0.000 0.814 159 L CB 1.425 43.536 42.059 0.086 0.000 1.217 159 L HN 0.499 nan 8.230 nan 0.000 0.420 160 S N 3.488 119.360 115.700 0.288 0.000 2.681 160 S HA 0.741 5.211 4.470 -0.000 0.000 0.299 160 S C -1.111 173.677 174.600 0.313 0.000 1.113 160 S CA -0.622 57.745 58.200 0.278 0.000 1.013 160 S CB 1.673 65.016 63.200 0.239 0.000 1.076 160 S HN 0.838 nan 8.310 nan 0.000 0.534 161 C N 1.525 120.952 119.300 0.212 0.000 2.880 161 C HA 0.712 5.171 4.460 -0.000 0.000 0.320 161 C C -1.509 173.483 174.990 0.003 0.000 1.176 161 C CA -0.276 58.783 59.018 0.068 0.000 1.390 161 C CB 1.189 28.955 27.740 0.043 0.000 1.846 161 C HN 0.980 nan 8.230 nan 0.000 0.478 162 Q N 3.549 123.293 119.800 -0.092 0.000 2.304 162 Q HA 0.728 5.068 4.340 -0.000 0.000 0.270 162 Q C -1.858 174.082 176.000 -0.100 0.000 1.035 162 Q CA -0.594 55.114 55.803 -0.158 0.000 0.781 162 Q CB 1.905 30.563 28.738 -0.134 0.000 1.261 162 Q HN 0.813 nan 8.270 nan 0.000 0.444 163 L N 3.873 124.989 121.223 -0.177 0.000 2.341 163 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 163 L C -1.967 174.771 176.870 -0.220 0.000 1.005 163 L CA -0.522 54.233 54.840 -0.141 0.000 0.818 163 L CB 1.455 43.353 42.059 -0.269 0.000 1.259 163 L HN 0.708 nan 8.230 nan 0.000 0.418 164 Y N 4.155 124.378 120.300 -0.129 0.000 2.454 164 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 164 Y C -0.314 175.520 175.900 -0.109 0.000 0.970 164 Y CA 0.005 58.001 58.100 -0.173 0.000 1.204 164 Y CB 0.806 39.231 38.460 -0.059 0.000 1.122 164 Y HN 0.701 nan 8.280 nan 0.000 0.514 165 Q N 5.865 125.214 119.800 -0.751 0.000 2.400 165 Q HA 0.244 4.584 4.340 -0.000 0.000 0.255 165 Q C 0.779 176.504 176.000 -0.459 0.000 1.008 165 Q CA -0.681 54.928 55.803 -0.323 0.000 0.841 165 Q CB 0.856 29.521 28.738 -0.121 0.000 1.220 165 Q HN 0.925 nan 8.270 nan 0.000 0.474 166 R N 1.266 121.687 120.500 -0.132 0.000 2.075 166 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 166 R C 0.568 176.913 176.300 0.075 0.000 1.126 166 R CA 0.793 56.881 56.100 -0.021 0.000 0.963 166 R CB 0.068 30.428 30.300 0.100 0.000 0.858 166 R HN 0.264 nan 8.270 nan 0.000 0.435 167 S N -0.959 114.842 115.700 0.168 0.000 2.521 167 S HA 0.579 5.049 4.470 -0.000 0.000 0.295 167 S C -1.578 173.163 174.600 0.236 0.000 1.098 167 S CA -0.758 57.598 58.200 0.260 0.000 0.999 167 S CB 1.662 65.060 63.200 0.330 0.000 1.034 167 S HN 0.408 nan 8.310 nan 0.000 0.483 168 C N 4.433 123.789 119.300 0.093 0.000 2.607 168 C HA 0.533 4.993 4.460 -0.000 0.000 0.350 168 C C -1.161 173.479 174.990 -0.583 0.000 1.101 168 C CA -0.702 58.287 59.018 -0.049 0.000 1.282 168 C CB 0.939 28.794 27.740 0.193 0.000 1.825 168 C HN 0.945 nan 8.230 nan 0.000 0.460 169 D N 4.324 124.635 120.400 -0.149 0.000 2.422 169 D HA 0.191 4.830 4.640 -0.000 0.000 0.227 169 D C 1.239 177.582 176.300 0.071 0.000 1.190 169 D CA 0.111 54.132 54.000 0.035 0.000 0.905 169 D CB 1.347 42.368 40.800 0.368 0.000 1.034 169 D HN 0.489 nan 8.370 nan 0.000 0.507 170 V N 4.586 124.499 119.914 -0.002 0.000 2.282 170 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 170 V C 2.061 178.255 176.094 0.167 0.000 1.057 170 V CA 1.472 63.780 62.300 0.013 0.000 1.032 170 V CB -0.748 31.017 31.823 -0.097 0.000 0.645 170 V HN 0.522 nan 8.190 nan 0.000 0.447 171 F N -0.226 119.809 119.950 0.141 0.000 2.039 171 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 171 F C 2.051 177.906 175.800 0.092 0.000 1.130 171 F CA 1.834 59.909 58.000 0.124 0.000 1.189 171 F CB -0.111 38.906 39.000 0.029 0.000 0.983 171 F HN -0.046 nan 8.300 nan 0.000 0.471 172 L N -1.051 120.300 121.223 0.213 0.000 2.071 172 L HA 0.069 4.409 4.340 -0.000 0.000 0.201 172 L C 2.704 179.565 176.870 -0.015 0.000 1.076 172 L CA 1.155 56.033 54.840 0.064 0.000 0.755 172 L CB -1.429 40.706 42.059 0.127 0.000 0.915 172 L HN 0.276 nan 8.230 nan 0.000 0.445 173 G N -0.006 108.828 108.800 0.056 0.000 2.404 173 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 173 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 173 G C 1.542 176.515 174.900 0.121 0.000 1.174 173 G CA 0.483 45.620 45.100 0.062 0.000 0.780 173 G HN 0.125 nan 8.290 nan 0.000 0.537 174 L N 1.754 123.042 121.223 0.109 0.000 1.990 174 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 174 L C 0.067 176.930 176.870 -0.012 0.000 1.072 174 L CA 2.184 57.060 54.840 0.060 0.000 0.755 174 L CB -1.054 41.017 42.059 0.021 0.000 0.889 174 L HN 0.113 nan 8.230 nan 0.000 0.432 175 P HA -0.151 nan 4.420 nan 0.000 0.218 175 P C 1.499 178.750 177.300 -0.082 0.000 1.149 175 P CA 1.336 64.296 63.100 -0.233 0.000 0.817 175 P CB -0.090 31.456 31.700 -0.256 0.000 0.785 176 F N -0.187 119.677 119.950 -0.143 0.000 2.163 176 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 176 F C 1.983 177.722 175.800 -0.102 0.000 1.094 176 F CA 1.479 59.418 58.000 -0.102 0.000 1.290 176 F CB -1.213 37.765 39.000 -0.036 0.000 1.017 176 F HN -0.095 nan 8.300 nan 0.000 0.483 177 N N 0.254 119.047 118.700 0.154 0.000 2.058 177 N HA -0.172 4.567 4.740 -0.000 0.000 0.191 177 N C 1.966 177.493 175.510 0.028 0.000 1.037 177 N CA 1.610 54.748 53.050 0.146 0.000 0.848 177 N CB -0.239 38.406 38.487 0.263 0.000 1.021 177 N HN 0.123 nan 8.380 nan 0.000 0.422 178 I N 0.932 121.435 120.570 -0.112 0.000 2.151 178 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 178 I C 2.274 178.025 176.117 -0.610 0.000 1.080 178 I CA 1.209 62.305 61.300 -0.340 0.000 1.339 178 I CB -0.453 37.249 38.000 -0.498 0.000 1.039 178 I HN 0.207 nan 8.210 nan 0.000 0.409 179 A N -0.718 121.771 122.820 -0.553 0.000 2.119 179 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 179 A C 2.426 179.741 177.584 -0.450 0.000 1.153 179 A CA 1.623 53.258 52.037 -0.671 0.000 0.692 179 A CB -0.412 18.314 19.000 -0.456 0.000 0.799 179 A HN 0.390 nan 8.150 nan 0.000 0.458 180 S N -1.693 113.791 115.700 -0.360 0.000 2.362 180 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 180 S C 1.825 176.159 174.600 -0.442 0.000 1.032 180 S CA 1.148 59.146 58.200 -0.336 0.000 0.973 180 S CB -0.436 62.598 63.200 -0.276 0.000 0.849 180 S HN 0.620 nan 8.310 nan 0.000 0.465 181 Y N 1.571 121.598 120.300 -0.456 0.000 2.263 181 Y HA 0.149 4.699 4.550 -0.000 0.000 0.292 181 Y C 2.644 178.214 175.900 -0.550 0.000 1.130 181 Y CA 0.799 58.574 58.100 -0.543 0.000 1.179 181 Y CB -0.595 37.480 38.460 -0.642 0.000 0.998 181 Y HN 0.361 nan 8.280 nan 0.000 0.532 182 A N -0.271 122.184 122.820 -0.608 0.000 1.902 182 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 182 A C 2.119 179.734 177.584 0.052 0.000 1.181 182 A CA 1.562 53.361 52.037 -0.396 0.000 0.623 182 A CB -1.017 17.502 19.000 -0.803 0.000 0.818 182 A HN 0.402 nan 8.150 nan 0.000 0.443 183 L N -0.901 120.325 121.223 0.005 0.000 2.083 183 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 183 L C 2.209 179.051 176.870 -0.046 0.000 1.083 183 L CA 1.790 56.656 54.840 0.043 0.000 0.752 183 L CB -0.603 41.376 42.059 -0.135 0.000 0.899 183 L HN 0.389 nan 8.230 nan 0.000 0.433 184 L N -1.638 119.528 121.223 -0.095 0.000 2.044 184 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 184 L C 2.406 179.311 176.870 0.058 0.000 1.075 184 L CA 1.548 56.352 54.840 -0.060 0.000 0.747 184 L CB -0.667 41.328 42.059 -0.107 0.000 0.903 184 L HN 0.061 nan 8.230 nan 0.000 0.435 185 V N 0.148 120.136 119.914 0.124 0.000 2.278 185 V HA -0.400 3.720 4.120 -0.000 0.000 0.251 185 V C 2.590 178.712 176.094 0.047 0.000 1.062 185 V CA 2.255 64.656 62.300 0.167 0.000 1.038 185 V CB -1.074 30.849 31.823 0.167 0.000 0.646 185 V HN 0.572 nan 8.190 nan 0.000 0.447 186 H N -0.506 118.590 119.070 0.044 0.000 2.290 186 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 186 H C 2.373 177.686 175.328 -0.024 0.000 1.087 186 H CA 2.217 58.285 56.048 0.032 0.000 1.291 186 H CB -0.234 29.562 29.762 0.057 0.000 1.369 186 H HN 0.414 nan 8.280 nan 0.000 0.492 187 M N -0.451 119.142 119.600 -0.012 0.000 2.229 187 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 187 M C 2.441 178.676 176.300 -0.108 0.000 1.063 187 M CA 1.159 56.316 55.300 -0.238 0.000 1.114 187 M CB -0.087 32.049 32.600 -0.772 0.000 1.387 187 M HN 0.113 nan 8.290 nan 0.000 0.420 188 M N 0.667 120.209 119.600 -0.097 0.000 2.064 188 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 188 M C 2.653 178.899 176.300 -0.089 0.000 1.073 188 M CA 2.007 57.223 55.300 -0.141 0.000 1.124 188 M CB -1.407 31.034 32.600 -0.265 0.000 1.326 188 M HN 0.381 nan 8.290 nan 0.000 0.410 189 A N -0.153 122.634 122.820 -0.055 0.000 1.958 189 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 189 A C 2.145 179.726 177.584 -0.005 0.000 1.178 189 A CA 2.341 54.356 52.037 -0.036 0.000 0.642 189 A CB -0.914 18.054 19.000 -0.053 0.000 0.816 189 A HN 0.714 nan 8.150 nan 0.000 0.453 190 Q N -1.817 118.001 119.800 0.031 0.000 2.089 190 Q HA -0.130 4.210 4.340 -0.000 0.000 0.195 190 Q C 1.956 177.992 176.000 0.059 0.000 0.963 190 Q CA 0.958 56.801 55.803 0.067 0.000 0.834 190 Q CB -0.189 28.626 28.738 0.128 0.000 0.906 190 Q HN 0.549 nan 8.270 nan 0.000 0.452 191 Q N -0.354 119.487 119.800 0.068 0.000 2.364 191 Q HA -0.068 4.272 4.340 -0.000 0.000 0.209 191 Q C 1.228 177.227 176.000 -0.001 0.000 0.977 191 Q CA 0.806 56.635 55.803 0.043 0.000 0.885 191 Q CB 0.007 28.772 28.738 0.044 0.000 0.941 191 Q HN 0.413 nan 8.270 nan 0.000 0.464 192 C N 0.732 120.020 119.300 -0.020 0.000 2.994 192 C HA 0.150 4.610 4.460 -0.000 0.000 0.284 192 C C -0.141 174.835 174.990 -0.024 0.000 1.404 192 C CA -0.897 58.100 59.018 -0.034 0.000 1.775 192 C CB -0.494 27.205 27.740 -0.069 0.000 2.458 192 C HN 0.428 nan 8.230 nan 0.000 0.593 193 D N 1.882 122.276 120.400 -0.010 0.000 2.740 193 D HA -0.166 4.474 4.640 -0.000 0.000 0.231 193 D C -0.412 175.883 176.300 -0.009 0.000 1.194 193 D CA 0.953 54.950 54.000 -0.005 0.000 0.673 193 D CB -0.642 40.154 40.800 -0.006 0.000 0.995 193 D HN 0.494 nan 8.370 nan 0.000 0.411 194 L N -0.418 120.798 121.223 -0.010 0.000 2.309 194 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 194 L C 0.548 177.416 176.870 -0.005 0.000 1.021 194 L CA -1.108 53.726 54.840 -0.010 0.000 0.823 194 L CB 1.604 43.654 42.059 -0.015 0.000 1.366 194 L HN -0.215 nan 8.230 nan 0.000 0.423 195 E N 0.258 120.458 120.200 -0.000 0.000 2.318 195 E HA 0.417 4.767 4.350 -0.000 0.000 0.265 195 E C -0.900 175.692 176.600 -0.013 0.000 1.069 195 E CA -0.472 55.929 56.400 0.002 0.000 0.893 195 E CB 1.582 31.291 29.700 0.014 0.000 1.076 195 E HN 0.370 nan 8.360 nan 0.000 0.414 196 V N 0.952 120.841 119.914 -0.041 0.000 2.686 196 V HA 0.816 4.936 4.120 -0.000 0.000 0.295 196 V C 0.510 176.613 176.094 0.015 0.000 1.057 196 V CA 0.263 62.520 62.300 -0.071 0.000 1.012 196 V CB 1.126 32.774 31.823 -0.292 0.000 1.006 196 V HN 0.671 nan 8.190 nan 0.000 0.477 197 G N 2.649 111.486 108.800 0.062 0.000 3.434 197 G HA2 0.411 4.371 3.960 -0.000 0.000 0.197 197 G HA3 0.411 4.371 3.960 -0.000 0.000 0.197 197 G C -0.712 174.260 174.900 0.121 0.000 1.559 197 G CA -0.303 44.856 45.100 0.099 0.000 0.852 197 G HN 0.705 nan 8.290 nan 0.000 0.682 198 D N -0.340 120.142 120.400 0.137 0.000 2.217 198 D HA 0.462 5.102 4.640 -0.000 0.000 0.248 198 D C -1.467 174.964 176.300 0.219 0.000 1.008 198 D CA -0.267 53.821 54.000 0.146 0.000 0.914 198 D CB 2.379 43.219 40.800 0.068 0.000 1.182 198 D HN 0.072 nan 8.370 nan 0.000 0.451 199 F N 1.962 121.996 119.950 0.140 0.000 2.347 199 F HA 0.344 4.871 4.527 -0.000 0.000 0.366 199 F C -1.103 174.829 175.800 0.221 0.000 1.107 199 F CA -0.718 57.379 58.000 0.161 0.000 1.058 199 F CB 0.685 39.763 39.000 0.131 0.000 1.236 199 F HN -0.036 nan 8.300 nan 0.000 0.456 200 V N 6.395 125.952 119.914 -0.595 0.000 2.407 200 V HA 0.164 4.284 4.120 -0.000 0.000 0.278 200 V C -0.869 174.827 176.094 -0.663 0.000 1.037 200 V CA -0.706 61.309 62.300 -0.475 0.000 0.900 200 V CB 0.996 32.646 31.823 -0.287 0.000 0.983 200 V HN 0.834 nan 8.190 nan 0.000 0.459 201 W N 4.462 125.420 121.300 -0.570 0.000 2.475 201 W HA 0.668 5.328 4.660 0.000 0.000 0.317 201 W C -0.337 176.033 176.519 -0.247 0.000 1.046 201 W CA -0.126 56.984 57.345 -0.392 0.000 1.215 201 W CB 1.693 31.097 29.460 -0.094 0.000 1.335 201 W HN 0.544 nan 8.180 nan 0.000 0.471 202 T N 4.911 118.812 114.554 -1.090 0.000 2.848 202 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 202 T C -0.158 173.563 174.700 -1.632 0.000 0.995 202 T CA -0.511 60.961 62.100 -1.047 0.000 0.970 202 T CB 1.406 69.964 68.868 -0.516 0.000 0.976 202 T HN 0.605 nan 8.240 nan 0.000 0.441 203 G N 0.757 108.687 108.800 -1.450 0.000 2.511 203 G HA2 0.657 4.617 3.960 -0.000 0.000 0.318 203 G HA3 0.657 4.617 3.960 -0.000 0.000 0.318 203 G C 0.468 174.942 174.900 -0.711 0.000 1.210 203 G CA -0.455 43.979 45.100 -1.109 0.000 0.969 203 G HN 0.806 nan 8.290 nan 0.000 0.484 204 G N -0.758 107.729 108.800 -0.521 0.000 2.722 204 G HA2 0.189 4.148 3.960 -0.000 0.000 0.201 204 G HA3 0.189 4.148 3.960 -0.000 0.000 0.201 204 G C -0.143 174.767 174.900 0.017 0.000 1.926 204 G CA 0.118 45.058 45.100 -0.267 0.000 0.872 204 G HN 0.562 nan 8.290 nan 0.000 0.581 205 D N 1.451 121.993 120.400 0.236 0.000 2.344 205 D HA 0.297 4.937 4.640 -0.000 0.000 0.253 205 D C -0.562 175.883 176.300 0.241 0.000 1.255 205 D CA 0.192 54.381 54.000 0.316 0.000 0.894 205 D CB 0.260 41.247 40.800 0.312 0.000 1.067 205 D HN -0.014 nan 8.370 nan 0.000 0.492 206 T N 5.742 120.397 114.554 0.168 0.000 2.772 206 T HA 0.350 4.700 4.350 -0.000 0.000 0.288 206 T C -0.135 174.569 174.700 0.007 0.000 0.994 206 T CA -0.727 61.392 62.100 0.031 0.000 0.951 206 T CB 0.837 69.771 68.868 0.111 0.000 0.933 206 T HN 0.443 nan 8.240 nan 0.000 0.447 207 H N 1.588 120.659 119.070 0.000 0.000 2.977 207 H HA 0.633 5.189 4.556 -0.000 0.000 0.350 207 H C -1.704 173.572 175.328 -0.086 0.000 1.238 207 H CA -1.379 54.620 56.048 -0.081 0.000 1.124 207 H CB 1.298 30.946 29.762 -0.189 0.000 1.866 207 H HN 0.345 nan 8.280 nan 0.000 0.550 208 L N 2.286 123.547 121.223 0.064 0.000 2.319 208 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 208 L C -0.847 176.022 176.870 -0.002 0.000 1.005 208 L CA -0.908 53.985 54.840 0.089 0.000 0.828 208 L CB 1.075 43.172 42.059 0.064 0.000 1.227 208 L HN 0.489 nan 8.230 nan 0.000 0.415 209 Y N 1.163 121.470 120.300 0.012 0.000 2.597 209 Y HA -0.124 4.426 4.550 -0.000 0.000 0.336 209 Y C 1.838 177.617 175.900 -0.203 0.000 1.216 209 Y CA 0.612 58.597 58.100 -0.191 0.000 1.463 209 Y CB 0.994 39.196 38.460 -0.429 0.000 1.303 209 Y HN 0.719 nan 8.280 nan 0.000 0.576 210 S N 0.241 115.964 115.700 0.039 0.000 2.500 210 S HA -0.193 4.277 4.470 -0.000 0.000 0.239 210 S C 0.845 175.446 174.600 0.000 0.000 0.989 210 S CA 1.080 59.290 58.200 0.017 0.000 0.951 210 S CB -0.474 62.740 63.200 0.024 0.000 0.759 210 S HN 0.797 nan 8.310 nan 0.000 0.523 211 N N 0.474 119.144 118.700 -0.049 0.000 2.327 211 N HA 0.083 4.823 4.740 -0.000 0.000 0.231 211 N C 0.111 175.668 175.510 0.078 0.000 1.130 211 N CA -0.217 52.824 53.050 -0.014 0.000 0.845 211 N CB -0.872 37.604 38.487 -0.019 0.000 1.073 211 N HN 0.685 nan 8.380 nan 0.000 0.496 212 H N -1.558 117.472 119.070 -0.067 0.000 3.398 212 H HA 0.256 4.812 4.556 -0.000 0.000 0.260 212 H C 0.793 175.988 175.328 -0.222 0.000 1.189 212 H CA -0.431 55.468 56.048 -0.247 0.000 1.145 212 H CB 0.665 30.270 29.762 -0.262 0.000 1.599 212 H HN -0.023 nan 8.280 nan 0.000 0.615 213 M N 1.079 120.705 119.600 0.044 0.000 2.082 213 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 213 M C 1.387 177.772 176.300 0.142 0.000 1.069 213 M CA 1.636 56.983 55.300 0.078 0.000 1.102 213 M CB -0.236 32.434 32.600 0.118 0.000 1.336 213 M HN 0.225 nan 8.290 nan 0.000 0.404 214 D N -0.656 119.798 120.400 0.091 0.000 2.087 214 D HA -0.179 4.461 4.640 -0.000 0.000 0.192 214 D C 2.048 178.369 176.300 0.034 0.000 0.993 214 D CA 1.408 55.461 54.000 0.088 0.000 0.828 214 D CB -0.440 40.379 40.800 0.031 0.000 0.968 214 D HN 0.364 nan 8.370 nan 0.000 0.448 215 Q N 0.015 119.743 119.800 -0.121 0.000 2.096 215 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 215 Q C 2.237 178.204 176.000 -0.056 0.000 0.982 215 Q CA 1.654 57.343 55.803 -0.191 0.000 0.850 215 Q CB -0.563 27.762 28.738 -0.689 0.000 0.901 215 Q HN 0.219 nan 8.270 nan 0.000 0.422 216 T N -0.092 114.366 114.554 -0.160 0.000 2.674 216 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 216 T C 1.450 176.103 174.700 -0.079 0.000 1.039 216 T CA 1.415 63.494 62.100 -0.035 0.000 1.150 216 T CB -0.345 68.452 68.868 -0.119 0.000 0.864 216 T HN 0.386 nan 8.240 nan 0.000 0.427 217 H N 0.511 119.599 119.070 0.030 0.000 2.387 217 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 217 H C 2.325 177.674 175.328 0.036 0.000 1.090 217 H CA 1.251 57.315 56.048 0.028 0.000 1.332 217 H CB -0.526 29.243 29.762 0.012 0.000 1.386 217 H HN 0.184 nan 8.280 nan 0.000 0.516 218 L N 1.264 122.578 121.223 0.152 0.000 2.046 218 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 218 L C 2.512 179.439 176.870 0.094 0.000 1.077 218 L CA 1.815 56.721 54.840 0.110 0.000 0.747 218 L CB -0.714 41.402 42.059 0.095 0.000 0.896 218 L HN 0.167 nan 8.230 nan 0.000 0.432 219 Q N -0.895 118.979 119.800 0.123 0.000 2.172 219 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 219 Q C 2.154 178.183 176.000 0.047 0.000 0.964 219 Q CA 1.150 57.015 55.803 0.103 0.000 0.855 219 Q CB -0.164 28.698 28.738 0.207 0.000 0.918 219 Q HN 0.614 nan 8.270 nan 0.000 0.444 220 L N 0.893 122.143 121.223 0.046 0.000 2.549 220 L HA -0.064 4.276 4.340 -0.000 0.000 0.229 220 L C 1.679 178.563 176.870 0.023 0.000 1.158 220 L CA 1.101 55.953 54.840 0.022 0.000 0.842 220 L CB -0.117 41.940 42.059 -0.003 0.000 0.952 220 L HN 0.335 nan 8.230 nan 0.000 0.452 221 S N -1.757 113.955 115.700 0.021 0.000 2.578 221 S HA 0.187 4.657 4.470 -0.000 0.000 0.231 221 S C 0.631 175.218 174.600 -0.022 0.000 0.994 221 S CA -0.726 57.484 58.200 0.016 0.000 0.956 221 S CB 0.276 63.500 63.200 0.040 0.000 0.870 221 S HN 0.255 nan 8.310 nan 0.000 0.494 222 R N 1.401 121.841 120.500 -0.100 0.000 2.540 222 R HA 0.500 4.840 4.340 -0.000 0.000 0.287 222 R C -0.736 175.458 176.300 -0.177 0.000 0.980 222 R CA -0.707 55.241 56.100 -0.253 0.000 0.966 222 R CB 0.646 30.504 30.300 -0.738 0.000 1.106 222 R HN 0.185 nan 8.270 nan 0.000 0.480 223 E N 3.994 124.167 120.200 -0.045 0.000 2.194 223 E HA 0.157 4.507 4.350 -0.000 0.000 0.284 223 E C -2.052 174.619 176.600 0.118 0.000 1.035 223 E CA -2.051 54.387 56.400 0.063 0.000 0.836 223 E CB 0.875 30.642 29.700 0.112 0.000 1.070 223 E HN 0.336 nan 8.360 nan 0.000 0.401 224 P HA -0.016 nan 4.420 nan 0.000 0.267 224 P C -0.047 177.332 177.300 0.131 0.000 1.200 224 P CA 0.183 63.344 63.100 0.100 0.000 0.772 224 P CB 0.912 32.662 31.700 0.084 0.000 0.855 225 R N 1.928 122.511 120.500 0.138 0.000 2.810 225 R HA 0.592 4.932 4.340 -0.000 0.000 0.245 225 R C -2.213 174.144 176.300 0.095 0.000 1.168 225 R CA -2.045 54.117 56.100 0.103 0.000 1.096 225 R CB -1.046 29.302 30.300 0.080 0.000 1.259 225 R HN 0.333 nan 8.270 nan 0.000 0.518 226 P HA 0.169 nan 4.420 nan 0.000 0.271 226 P C -0.361 177.002 177.300 0.106 0.000 1.218 226 P CA -0.171 62.978 63.100 0.082 0.000 0.780 226 P CB 0.426 32.164 31.700 0.064 0.000 0.901 227 L N 4.365 125.652 121.223 0.106 0.000 2.417 227 L HA 0.284 4.624 4.340 -0.000 0.000 0.268 227 L C -1.412 175.529 176.870 0.119 0.000 1.158 227 L CA -1.754 53.159 54.840 0.121 0.000 0.819 227 L CB 0.181 42.306 42.059 0.110 0.000 1.112 227 L HN 0.348 nan 8.230 nan 0.000 0.458 228 P HA 0.120 nan 4.420 nan 0.000 0.300 228 P C -1.101 176.232 177.300 0.055 0.000 1.294 228 P CA -0.175 62.979 63.100 0.090 0.000 0.757 228 P CB 0.609 32.337 31.700 0.046 0.000 1.377 229 K N -1.225 119.166 120.400 -0.015 0.000 2.523 229 K HA 0.490 4.810 4.320 -0.000 0.000 0.257 229 K C -0.946 175.542 176.600 -0.186 0.000 0.932 229 K CA -0.786 55.475 56.287 -0.044 0.000 0.812 229 K CB 1.686 34.176 32.500 -0.016 0.000 1.326 229 K HN 0.339 nan 8.250 nan 0.000 0.433 230 L N 2.991 124.054 121.223 -0.266 0.000 2.309 230 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 230 L C -1.007 175.708 176.870 -0.257 0.000 1.036 230 L CA -0.508 54.064 54.840 -0.447 0.000 0.806 230 L CB 0.759 42.289 42.059 -0.882 0.000 1.220 230 L HN 0.425 nan 8.230 nan 0.000 0.429 231 I N 6.487 126.928 120.570 -0.216 0.000 2.418 231 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 231 I C -0.370 175.673 176.117 -0.125 0.000 1.008 231 I CA -0.402 60.819 61.300 -0.132 0.000 1.104 231 I CB 1.671 39.602 38.000 -0.116 0.000 1.264 231 I HN 0.535 nan 8.210 nan 0.000 0.438 232 I N 6.366 126.884 120.570 -0.086 0.000 2.306 232 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 232 I C 1.263 177.300 176.117 -0.134 0.000 1.036 232 I CA -0.479 60.750 61.300 -0.120 0.000 1.221 232 I CB 0.991 38.988 38.000 -0.005 0.000 1.385 232 I HN 0.540 nan 8.210 nan 0.000 0.472 233 K N 4.865 125.148 120.400 -0.195 0.000 2.209 233 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 233 K C 0.857 177.370 176.600 -0.145 0.000 1.048 233 K CA 1.054 57.246 56.287 -0.158 0.000 0.940 233 K CB 0.099 32.499 32.500 -0.167 0.000 0.729 233 K HN 0.571 nan 8.250 nan 0.000 0.451 234 R N 0.458 120.848 120.500 -0.183 0.000 2.739 234 R HA 0.244 4.583 4.340 -0.000 0.000 0.271 234 R C -1.727 174.460 176.300 -0.188 0.000 1.010 234 R CA -0.835 55.165 56.100 -0.166 0.000 0.897 234 R CB 1.309 31.503 30.300 -0.176 0.000 1.236 234 R HN -0.245 nan 8.270 nan 0.000 0.466 235 K N 3.257 123.561 120.400 -0.161 0.000 2.300 235 K HA 0.351 4.670 4.320 -0.000 0.000 0.264 235 K C -2.127 174.330 176.600 -0.238 0.000 1.083 235 K CA -2.066 54.120 56.287 -0.167 0.000 0.958 235 K CB 0.988 33.440 32.500 -0.081 0.000 1.318 235 K HN 0.398 nan 8.250 nan 0.000 0.448 236 P HA -0.032 nan 4.420 nan 0.000 0.270 236 P C -0.035 177.129 177.300 -0.227 0.000 1.227 236 P CA -0.005 62.855 63.100 -0.400 0.000 0.788 236 P CB 0.633 31.905 31.700 -0.714 0.000 0.926 237 E N -0.713 119.410 120.200 -0.128 0.000 2.435 237 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 237 E C 0.478 177.069 176.600 -0.015 0.000 1.029 237 E CA 0.673 57.039 56.400 -0.056 0.000 0.865 237 E CB 0.084 29.767 29.700 -0.027 0.000 0.833 237 E HN 0.543 nan 8.360 nan 0.000 0.510 238 S N -0.712 114.982 115.700 -0.010 0.000 2.570 238 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 238 S C 0.277 174.897 174.600 0.033 0.000 1.149 238 S CA -0.839 57.396 58.200 0.058 0.000 0.837 238 S CB 1.137 64.455 63.200 0.196 0.000 1.124 238 S HN 0.074 nan 8.310 nan 0.000 0.465 239 I N 0.436 120.975 120.570 -0.053 0.000 3.010 239 I HA 0.069 4.239 4.170 -0.000 0.000 0.271 239 I C -0.011 176.025 176.117 -0.134 0.000 1.293 239 I CA 0.942 62.223 61.300 -0.032 0.000 1.452 239 I CB -0.210 37.586 38.000 -0.339 0.000 1.082 239 I HN 0.667 nan 8.210 nan 0.000 0.484 240 F N -0.230 119.850 119.950 0.217 0.000 2.645 240 F HA 0.172 4.699 4.527 -0.000 0.000 0.300 240 F C 1.138 177.029 175.800 0.152 0.000 1.115 240 F CA -0.163 57.946 58.000 0.183 0.000 1.355 240 F CB -0.104 38.969 39.000 0.121 0.000 1.026 240 F HN 0.039 nan 8.300 nan 0.000 0.536 241 D N -1.625 118.909 120.400 0.224 0.000 2.469 241 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 241 D C 0.427 176.714 176.300 -0.021 0.000 1.135 241 D CA 0.148 54.185 54.000 0.062 0.000 0.834 241 D CB 0.163 40.935 40.800 -0.047 0.000 1.009 241 D HN 0.084 nan 8.370 nan 0.000 0.507 242 Y N 1.129 121.487 120.300 0.097 0.000 2.394 242 Y HA 0.204 4.754 4.550 -0.000 0.000 0.351 242 Y C 1.452 177.441 175.900 0.148 0.000 1.272 242 Y CA 0.239 58.398 58.100 0.099 0.000 1.508 242 Y CB 0.614 39.239 38.460 0.276 0.000 1.369 242 Y HN -0.389 nan 8.280 nan 0.000 0.639 243 R N -0.034 120.642 120.500 0.293 0.000 2.692 243 R HA 0.117 4.457 4.340 -0.000 0.000 0.269 243 R C 0.251 176.744 176.300 0.322 0.000 1.030 243 R CA -0.830 55.428 56.100 0.263 0.000 0.882 243 R CB 0.639 31.012 30.300 0.121 0.000 1.250 243 R HN 0.671 nan 8.270 nan 0.000 0.465 244 F N 2.472 122.522 119.950 0.168 0.000 2.069 244 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 244 F C 1.679 177.555 175.800 0.126 0.000 1.113 244 F CA 2.162 60.241 58.000 0.132 0.000 1.214 244 F CB 0.172 39.159 39.000 -0.020 0.000 0.978 244 F HN 0.656 nan 8.300 nan 0.000 0.474 245 E N 0.258 120.488 120.200 0.050 0.000 2.233 245 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 245 E C 1.613 178.085 176.600 -0.214 0.000 1.004 245 E CA 1.557 57.906 56.400 -0.084 0.000 0.819 245 E CB -0.488 29.211 29.700 -0.002 0.000 0.738 245 E HN 0.504 nan 8.360 nan 0.000 0.478 246 D N -0.477 119.736 120.400 -0.311 0.000 2.310 246 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 246 D C -0.127 175.735 176.300 -0.729 0.000 0.965 246 D CA 0.742 54.413 54.000 -0.548 0.000 0.879 246 D CB -0.011 40.360 40.800 -0.715 0.000 0.921 246 D HN 0.146 nan 8.370 nan 0.000 0.510 247 F N 0.245 120.043 119.950 -0.252 0.000 2.480 247 F HA 0.500 5.027 4.527 -0.000 0.000 0.329 247 F C 0.438 176.009 175.800 -0.382 0.000 1.091 247 F CA -1.088 56.721 58.000 -0.318 0.000 0.972 247 F CB 1.808 40.577 39.000 -0.385 0.000 1.150 247 F HN -0.404 nan 8.300 nan 0.000 0.467 248 E N 2.042 122.141 120.200 -0.168 0.000 2.308 248 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 248 E C -1.849 174.612 176.600 -0.232 0.000 0.890 248 E CA -0.634 55.645 56.400 -0.201 0.000 0.754 248 E CB 2.339 31.944 29.700 -0.159 0.000 1.207 248 E HN 0.557 nan 8.360 nan 0.000 0.426 249 I N 1.994 122.429 120.570 -0.226 0.000 2.648 249 I HA 0.510 4.680 4.170 -0.000 0.000 0.304 249 I C -1.120 174.930 176.117 -0.112 0.000 1.009 249 I CA -0.243 60.917 61.300 -0.234 0.000 1.114 249 I CB 1.553 39.373 38.000 -0.300 0.000 1.293 249 I HN 0.546 nan 8.210 nan 0.000 0.449 250 E N 3.692 123.846 120.200 -0.077 0.000 2.291 250 E HA 0.483 4.833 4.350 -0.000 0.000 0.276 250 E C -0.319 176.295 176.600 0.023 0.000 0.896 250 E CA -0.022 56.365 56.400 -0.021 0.000 0.774 250 E CB 1.556 31.234 29.700 -0.037 0.000 1.227 250 E HN 0.936 nan 8.360 nan 0.000 0.413 251 G N 2.839 111.669 108.800 0.051 0.000 2.132 251 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.228 251 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.228 251 G C -0.619 174.363 174.900 0.137 0.000 1.000 251 G CA 0.055 45.195 45.100 0.067 0.000 0.693 251 G HN 0.468 nan 8.290 nan 0.000 0.515 252 Y N 1.781 122.069 120.300 -0.020 0.000 2.627 252 Y HA 0.531 5.081 4.550 0.000 0.000 0.347 252 Y C 0.028 175.921 175.900 -0.012 0.000 1.099 252 Y CA -1.654 56.438 58.100 -0.013 0.000 1.408 252 Y CB 0.344 38.790 38.460 -0.022 0.000 1.247 252 Y HN 0.165 nan 8.280 nan 0.000 0.506 253 D N 8.005 128.315 120.400 -0.150 0.000 2.505 253 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 253 D C -2.585 173.511 176.300 -0.340 0.000 1.136 253 D CA -1.782 52.075 54.000 -0.238 0.000 0.954 253 D CB 0.706 41.429 40.800 -0.128 0.000 1.002 253 D HN 0.268 nan 8.370 nan 0.000 0.512 254 P HA 0.098 nan 4.420 nan 0.000 0.276 254 P C -0.175 176.995 177.300 -0.217 0.000 1.244 254 P CA -0.355 62.492 63.100 -0.423 0.000 0.801 254 P CB 1.133 32.430 31.700 -0.672 0.000 1.006 255 H N 0.414 119.408 119.070 -0.127 0.000 2.660 255 H HA 0.186 4.742 4.556 -0.000 0.000 0.374 255 H C -1.835 173.455 175.328 -0.065 0.000 1.291 255 H CA -0.970 55.039 56.048 -0.065 0.000 1.437 255 H CB -0.208 29.541 29.762 -0.022 0.000 1.509 255 H HN 0.270 nan 8.280 nan 0.000 0.614 256 P HA 0.013 nan 4.420 nan 0.000 0.271 256 P C 0.197 177.532 177.300 0.058 0.000 1.218 256 P CA -0.136 62.988 63.100 0.041 0.000 0.780 256 P CB 0.406 32.131 31.700 0.041 0.000 0.901 257 G N 2.086 110.911 108.800 0.040 0.000 2.720 257 G HA2 0.268 4.228 3.960 -0.000 0.000 0.237 257 G HA3 0.268 4.228 3.960 -0.000 0.000 0.237 257 G C -0.564 174.381 174.900 0.074 0.000 1.239 257 G CA -0.210 44.920 45.100 0.050 0.000 0.847 257 G HN 0.447 nan 8.290 nan 0.000 0.593 258 I N 0.473 121.104 120.570 0.103 0.000 2.534 258 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 258 I C -0.274 175.953 176.117 0.183 0.000 1.077 258 I CA -0.889 60.512 61.300 0.170 0.000 1.051 258 I CB 2.294 40.479 38.000 0.308 0.000 1.234 258 I HN 0.214 nan 8.210 nan 0.000 0.425 259 K N 4.811 125.285 120.400 0.124 0.000 2.234 259 K HA 0.797 5.117 4.320 -0.000 0.000 0.282 259 K C -0.578 176.067 176.600 0.074 0.000 1.039 259 K CA -0.314 56.026 56.287 0.088 0.000 0.928 259 K CB 2.111 34.637 32.500 0.045 0.000 1.039 259 K HN 0.772 nan 8.250 nan 0.000 0.470 260 A N 4.265 127.129 122.820 0.074 0.000 2.547 260 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 260 A C -2.632 174.995 177.584 0.072 0.000 1.056 260 A CA -1.279 50.764 52.037 0.011 0.000 0.688 260 A CB 1.071 19.959 19.000 -0.186 0.000 1.282 260 A HN 0.478 nan 8.150 nan 0.000 0.400 261 P HA 0.324 nan 4.420 nan 0.000 0.271 261 P C -0.381 177.004 177.300 0.141 0.000 1.218 261 P CA -0.086 63.068 63.100 0.090 0.000 0.780 261 P CB 1.287 33.022 31.700 0.058 0.000 0.901 262 V N 2.001 121.957 119.914 0.069 0.000 2.481 262 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 262 V C -0.027 176.050 176.094 -0.029 0.000 1.042 262 V CA -0.725 61.621 62.300 0.076 0.000 0.928 262 V CB 0.942 32.837 31.823 0.120 0.000 0.986 262 V HN 0.789 nan 8.190 nan 0.000 0.462 263 A N 7.905 130.614 122.820 -0.186 0.000 2.347 263 A HA 0.618 4.938 4.320 -0.000 0.000 0.287 263 A C -0.117 177.445 177.584 -0.036 0.000 1.199 263 A CA -0.248 51.593 52.037 -0.328 0.000 0.851 263 A CB -0.227 18.168 19.000 -1.007 0.000 1.118 263 A HN 0.835 nan 8.150 nan 0.000 0.525 264 I N 0.000 120.578 120.570 0.013 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.370 61.300 0.116 0.000 1.566 264 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494