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 3ab4_1_P DATA FIRST_RESID 5 DATA SEQUENCE VLTGVATDKS EAKVTVLGIS DKPGEAAKVF RALADAEINI DMVLQNVFSV DATA SEQUENCE EDGTTDITFT CPRSDGRRAM EILKKLQVQG NWTNVLYDDQ VGKVSLVGAX DATA SEQUENCE XXXHPGVTAE FMEALRDVNV NIELISTSEI RISVLIREDD LDAAARALHE DATA SEQUENCE QFQ 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.104 176.094 0.017 0.000 1.182 5 V CA 0.000 62.308 62.300 0.013 0.000 1.235 5 V CB 0.000 31.829 31.823 0.011 0.000 1.184 6 L N 0.533 121.769 121.223 0.021 0.000 2.356 6 L HA 0.848 5.189 4.340 0.000 0.000 0.277 6 L C 0.911 177.795 176.870 0.024 0.000 0.996 6 L CA 0.329 55.186 54.840 0.028 0.000 0.822 6 L CB 0.844 42.928 42.059 0.041 0.000 1.256 6 L HN 2.004 nan 8.230 nan 0.000 0.413 7 T N -1.146 113.421 114.554 0.023 0.000 3.051 7 T HA 0.579 4.930 4.350 0.000 0.000 0.255 7 T C 0.820 175.531 174.700 0.020 0.000 1.085 7 T CA 0.669 62.780 62.100 0.018 0.000 1.109 7 T CB 0.167 69.043 68.868 0.014 0.000 0.921 7 T HN 2.527 nan 8.240 nan 0.000 0.488 8 G N 0.533 109.349 108.800 0.027 0.000 2.386 8 G HA2 0.415 4.375 3.960 0.000 0.000 0.302 8 G HA3 0.415 4.375 3.960 0.000 0.000 0.302 8 G C -1.219 173.704 174.900 0.038 0.000 1.629 8 G CA -0.404 44.712 45.100 0.027 0.000 0.917 8 G HN 0.952 nan 8.290 nan 0.000 0.676 9 V N -0.765 119.172 119.914 0.037 0.000 2.472 9 V HA 0.968 5.088 4.120 0.000 0.000 0.290 9 V C 0.425 176.543 176.094 0.041 0.000 1.037 9 V CA -0.077 62.254 62.300 0.051 0.000 0.908 9 V CB 1.131 32.979 31.823 0.042 0.000 0.985 9 V HN 2.264 nan 8.190 nan 0.000 0.454 10 A N 3.844 126.695 122.820 0.052 0.000 2.374 10 A HA 0.985 5.305 4.320 0.000 0.000 0.317 10 A C 0.045 177.655 177.584 0.043 0.000 1.094 10 A CA -0.117 51.944 52.037 0.040 0.000 0.765 10 A CB 1.937 20.958 19.000 0.035 0.000 1.268 10 A HN 1.645 nan 8.150 nan 0.000 0.438 11 T N -1.153 113.420 114.554 0.032 0.000 2.906 11 T HA 0.741 5.092 4.350 0.000 0.000 0.295 11 T C -1.461 173.254 174.700 0.025 0.000 1.061 11 T CA -0.620 61.498 62.100 0.030 0.000 1.000 11 T CB 2.100 70.981 68.868 0.022 0.000 1.103 11 T HN 0.586 nan 8.240 nan 0.000 0.486 12 D N 0.038 120.454 120.400 0.026 0.000 2.857 12 D HA 0.368 5.008 4.640 0.000 0.000 0.227 12 D C -0.683 175.630 176.300 0.021 0.000 1.192 12 D CA -0.623 53.391 54.000 0.024 0.000 0.857 12 D CB 2.384 43.200 40.800 0.027 0.000 1.645 12 D HN 0.674 nan 8.370 nan 0.000 0.482 13 K N 0.922 121.334 120.400 0.019 0.000 2.706 13 K HA 0.109 4.429 4.320 0.000 0.000 0.203 13 K C 0.714 177.326 176.600 0.020 0.000 1.102 13 K CA 0.008 56.304 56.287 0.016 0.000 1.058 13 K CB 0.676 33.182 32.500 0.011 0.000 0.779 13 K HN 0.312 nan 8.250 nan 0.000 0.483 14 S N -0.294 115.422 115.700 0.027 0.000 2.559 14 S HA 0.074 4.544 4.470 0.000 0.000 0.226 14 S C 0.161 174.788 174.600 0.045 0.000 1.000 14 S CA -0.521 57.699 58.200 0.033 0.000 0.948 14 S CB 0.133 63.352 63.200 0.031 0.000 0.870 14 S HN 0.294 nan 8.310 nan 0.000 0.497 15 E N 0.852 121.080 120.200 0.046 0.000 2.235 15 E HA 0.777 5.128 4.350 0.000 0.000 0.265 15 E C -0.702 175.937 176.600 0.066 0.000 0.940 15 E CA -1.335 55.103 56.400 0.063 0.000 0.819 15 E CB 1.670 31.410 29.700 0.066 0.000 1.206 15 E HN 0.211 nan 8.360 nan 0.000 0.409 16 A N 1.637 124.516 122.820 0.098 0.000 2.295 16 A HA 0.403 4.723 4.320 0.000 0.000 0.318 16 A C -0.489 177.131 177.584 0.060 0.000 1.134 16 A CA -0.751 51.352 52.037 0.111 0.000 0.827 16 A CB 0.881 20.022 19.000 0.236 0.000 1.136 16 A HN 0.608 nan 8.150 nan 0.000 0.493 17 K N 1.643 122.044 120.400 0.001 0.000 2.339 17 K HA 0.529 4.849 4.320 0.000 0.000 0.264 17 K C -1.474 175.043 176.600 -0.138 0.000 0.986 17 K CA -0.400 55.841 56.287 -0.076 0.000 0.866 17 K CB 1.397 33.856 32.500 -0.068 0.000 1.103 17 K HN 0.662 nan 8.250 nan 0.000 0.441 18 V N 3.427 123.116 119.914 -0.375 0.000 2.487 18 V HA 0.522 4.642 4.120 0.000 0.000 0.298 18 V C -1.154 174.574 176.094 -0.610 0.000 1.028 18 V CA -0.070 61.949 62.300 -0.467 0.000 0.860 18 V CB 1.770 33.277 31.823 -0.527 0.000 0.991 18 V HN 0.831 nan 8.190 nan 0.000 0.427 19 T N 6.081 120.446 114.554 -0.315 0.000 2.824 19 T HA 0.608 4.959 4.350 0.000 0.000 0.280 19 T C -0.426 174.152 174.700 -0.203 0.000 0.995 19 T CA -0.365 61.592 62.100 -0.237 0.000 1.009 19 T CB 1.551 70.340 68.868 -0.131 0.000 0.955 19 T HN 0.655 nan 8.240 nan 0.000 0.452 20 V N 4.724 124.501 119.914 -0.228 0.000 2.370 20 V HA 0.420 4.540 4.120 0.000 0.000 0.279 20 V C -0.110 175.889 176.094 -0.158 0.000 1.029 20 V CA -0.767 61.373 62.300 -0.266 0.000 0.870 20 V CB 1.020 32.483 31.823 -0.600 0.000 0.984 20 V HN 0.709 nan 8.190 nan 0.000 0.451 21 L N 3.753 124.947 121.223 -0.049 0.000 2.325 21 L HA 0.676 5.017 4.340 0.000 0.000 0.278 21 L C 1.069 177.984 176.870 0.075 0.000 1.023 21 L CA -0.294 54.550 54.840 0.007 0.000 0.811 21 L CB 1.599 43.671 42.059 0.022 0.000 1.249 21 L HN 0.916 nan 8.230 nan 0.000 0.431 22 G N 3.647 112.492 108.800 0.076 0.000 2.298 22 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 22 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 22 G C -0.215 174.797 174.900 0.186 0.000 1.075 22 G CA -0.332 44.839 45.100 0.118 0.000 0.960 22 G HN 0.468 nan 8.290 nan 0.000 0.502 23 I N 0.907 121.569 120.570 0.154 0.000 2.428 23 I HA 0.213 4.384 4.170 0.000 0.000 0.289 23 I C 1.111 177.332 176.117 0.172 0.000 1.019 23 I CA -0.514 60.926 61.300 0.234 0.000 1.351 23 I CB 1.257 39.299 38.000 0.069 0.000 1.412 23 I HN 0.197 nan 8.210 nan 0.000 0.513 24 S N 3.876 119.685 115.700 0.182 0.000 2.546 24 S HA -0.058 4.412 4.470 0.000 0.000 0.290 24 S C 0.260 174.910 174.600 0.083 0.000 1.290 24 S CA -0.271 57.992 58.200 0.107 0.000 1.069 24 S CB 0.272 63.522 63.200 0.083 0.000 0.846 24 S HN 0.534 nan 8.310 nan 0.000 0.495 25 D N 2.353 122.779 120.400 0.042 0.000 2.713 25 D HA 0.151 4.791 4.640 0.000 0.000 0.229 25 D C -0.045 176.245 176.300 -0.016 0.000 1.136 25 D CA -0.014 53.993 54.000 0.012 0.000 1.010 25 D CB -0.206 40.577 40.800 -0.028 0.000 1.084 25 D HN 0.367 nan 8.370 nan 0.000 0.495 26 K N 1.780 122.190 120.400 0.017 0.000 2.371 26 K HA 0.491 4.812 4.320 0.000 0.000 0.251 26 K C -2.780 173.835 176.600 0.025 0.000 0.934 26 K CA -2.047 54.246 56.287 0.010 0.000 0.798 26 K CB 1.779 34.292 32.500 0.021 0.000 1.204 26 K HN -0.067 nan 8.250 nan 0.000 0.427 27 P HA 0.075 nan 4.420 nan 0.000 0.264 27 P C 0.290 177.613 177.300 0.038 0.000 1.193 27 P CA 0.820 63.934 63.100 0.024 0.000 0.763 27 P CB 0.574 32.282 31.700 0.013 0.000 0.810 28 G N 2.432 111.262 108.800 0.051 0.000 2.213 28 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 28 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 28 G C 1.068 176.022 174.900 0.091 0.000 0.992 28 G CA -0.208 44.929 45.100 0.062 0.000 0.632 28 G HN 0.480 nan 8.290 nan 0.000 0.511 29 E N 0.479 120.742 120.200 0.105 0.000 2.112 29 E HA 0.185 4.535 4.350 0.000 0.000 0.190 29 E C 2.803 179.499 176.600 0.160 0.000 0.979 29 E CA 1.238 57.733 56.400 0.158 0.000 0.814 29 E CB -0.447 29.357 29.700 0.173 0.000 0.762 29 E HN 0.789 nan 8.360 nan 0.000 0.460 30 A N 1.424 124.325 122.820 0.135 0.000 1.969 30 A HA -0.018 4.302 4.320 0.000 0.000 0.218 30 A C 2.372 180.098 177.584 0.235 0.000 1.169 30 A CA 1.634 53.774 52.037 0.171 0.000 0.635 30 A CB -0.391 18.744 19.000 0.225 0.000 0.810 30 A HN 0.236 nan 8.150 nan 0.000 0.445 31 A N 0.049 122.978 122.820 0.181 0.000 1.933 31 A HA -0.152 4.169 4.320 0.000 0.000 0.218 31 A C 2.077 179.744 177.584 0.137 0.000 1.175 31 A CA 1.782 53.917 52.037 0.164 0.000 0.628 31 A CB -0.391 18.673 19.000 0.106 0.000 0.814 31 A HN 0.548 nan 8.150 nan 0.000 0.444 32 K N -0.466 120.015 120.400 0.135 0.000 2.032 32 K HA -0.099 4.222 4.320 0.000 0.000 0.209 32 K C 1.883 178.566 176.600 0.138 0.000 1.048 32 K CA 1.518 57.898 56.287 0.155 0.000 0.927 32 K CB -0.438 32.198 32.500 0.226 0.000 0.712 32 K HN 0.289 nan 8.250 nan 0.000 0.441 33 V N 0.671 120.604 119.914 0.033 0.000 2.287 33 V HA -0.239 3.881 4.120 0.000 0.000 0.248 33 V C 1.977 177.840 176.094 -0.385 0.000 1.053 33 V CA 1.834 63.962 62.300 -0.287 0.000 1.027 33 V CB -0.463 30.903 31.823 -0.761 0.000 0.646 33 V HN 0.174 nan 8.190 nan 0.000 0.447 34 F N -0.871 119.041 119.950 -0.063 0.000 2.416 34 F HA 0.093 4.620 4.527 0.000 0.000 0.296 34 F C 2.463 178.219 175.800 -0.073 0.000 1.099 34 F CA 0.602 58.529 58.000 -0.122 0.000 1.427 34 F CB -0.489 38.439 39.000 -0.121 0.000 1.079 34 F HN -0.072 nan 8.300 nan 0.000 0.536 35 R N 1.111 121.681 120.500 0.117 0.000 2.083 35 R HA -0.110 4.230 4.340 0.000 0.000 0.237 35 R C 2.321 178.646 176.300 0.042 0.000 1.137 35 R CA 1.516 57.658 56.100 0.070 0.000 0.951 35 R CB -1.118 29.221 30.300 0.064 0.000 0.851 35 R HN 0.271 nan 8.270 nan 0.000 0.434 36 A N 0.944 123.786 122.820 0.036 0.000 1.873 36 A HA -0.173 4.147 4.320 0.000 0.000 0.218 36 A C 2.499 180.086 177.584 0.005 0.000 1.193 36 A CA 1.685 53.740 52.037 0.031 0.000 0.629 36 A CB -0.747 18.291 19.000 0.063 0.000 0.826 36 A HN 0.329 nan 8.150 nan 0.000 0.447 37 L N -1.014 120.188 121.223 -0.034 0.000 2.093 37 L HA -0.157 4.183 4.340 0.000 0.000 0.208 37 L C 3.071 179.931 176.870 -0.018 0.000 1.085 37 L CA 0.919 55.726 54.840 -0.055 0.000 0.755 37 L CB -0.578 41.381 42.059 -0.168 0.000 0.904 37 L HN 0.458 nan 8.230 nan 0.000 0.435 38 A N -0.397 122.427 122.820 0.006 0.000 1.832 38 A HA -0.164 4.156 4.320 0.000 0.000 0.214 38 A C 0.835 178.424 177.584 0.008 0.000 1.200 38 A CA 1.179 53.222 52.037 0.010 0.000 0.610 38 A CB -0.639 18.374 19.000 0.021 0.000 0.842 38 A HN 0.278 nan 8.150 nan 0.000 0.444 39 D N -0.125 120.282 120.400 0.013 0.000 2.479 39 D HA 0.435 5.075 4.640 0.000 0.000 0.253 39 D C 0.583 176.888 176.300 0.009 0.000 1.278 39 D CA 1.284 55.291 54.000 0.011 0.000 1.145 39 D CB 0.276 41.084 40.800 0.014 0.000 1.118 39 D HN 0.567 nan 8.370 nan 0.000 0.513 40 A N 2.356 125.180 122.820 0.006 0.000 2.514 40 A HA -0.098 4.223 4.320 0.000 0.000 0.218 40 A C 0.365 177.951 177.584 0.004 0.000 2.831 40 A CA -0.250 51.791 52.037 0.005 0.000 1.588 40 A CB -0.539 18.464 19.000 0.005 0.000 0.171 40 A HN 0.227 nan 8.150 nan 0.000 0.543 41 E N -0.103 120.098 120.200 0.002 0.000 2.246 41 E HA -0.188 4.163 4.350 0.000 0.000 0.211 41 E C -0.564 176.038 176.600 0.003 0.000 1.278 41 E CA 1.265 57.667 56.400 0.002 0.000 0.694 41 E CB -1.586 28.116 29.700 0.003 0.000 1.166 41 E HN 0.693 nan 8.360 nan 0.000 0.370 42 I N 1.443 122.013 120.570 -0.000 0.000 2.359 42 I HA 0.180 4.350 4.170 0.000 0.000 0.284 42 I C 1.006 177.122 176.117 -0.001 0.000 1.018 42 I CA -0.761 60.542 61.300 0.005 0.000 1.173 42 I CB 0.813 38.815 38.000 0.003 0.000 1.326 42 I HN 0.046 nan 8.210 nan 0.000 0.462 43 N N 6.217 124.921 118.700 0.008 0.000 2.492 43 N HA 0.257 4.997 4.740 0.000 0.000 0.262 43 N C -0.649 174.873 175.510 0.020 0.000 1.202 43 N CA -0.016 53.037 53.050 0.006 0.000 0.926 43 N CB 1.222 39.715 38.487 0.010 0.000 1.078 43 N HN 0.556 nan 8.380 nan 0.000 0.454 44 I N -0.017 120.558 120.570 0.009 0.000 2.828 44 I HA 0.475 4.645 4.170 0.000 0.000 0.302 44 I C -0.021 176.119 176.117 0.038 0.000 1.101 44 I CA -0.687 60.640 61.300 0.044 0.000 1.031 44 I CB 2.114 40.117 38.000 0.004 0.000 1.231 44 I HN 0.373 nan 8.210 nan 0.000 0.427 45 D N 3.086 123.534 120.400 0.079 0.000 2.931 45 D HA 0.344 4.984 4.640 0.000 0.000 0.241 45 D C 0.316 176.648 176.300 0.052 0.000 1.494 45 D CA 0.470 54.500 54.000 0.051 0.000 1.260 45 D CB 0.299 41.132 40.800 0.055 0.000 0.953 45 D HN 0.560 nan 8.370 nan 0.000 0.240 46 M N 0.894 120.541 119.600 0.079 0.000 2.245 46 M HA 0.297 4.777 4.480 0.000 0.000 0.344 46 M C -0.740 175.633 176.300 0.122 0.000 1.170 46 M CA -0.008 55.335 55.300 0.072 0.000 1.135 46 M CB 1.463 34.102 32.600 0.064 0.000 1.574 46 M HN -0.026 nan 8.290 nan 0.000 0.452 47 V N 4.007 123.970 119.914 0.082 0.000 2.925 47 V HA 0.682 4.802 4.120 0.000 0.000 0.311 47 V C -1.021 175.122 176.094 0.082 0.000 1.104 47 V CA -0.819 61.557 62.300 0.127 0.000 0.954 47 V CB 2.407 34.245 31.823 0.025 0.000 1.022 47 V HN 0.753 nan 8.190 nan 0.000 0.427 48 L N 2.782 124.071 121.223 0.109 0.000 2.513 48 L HA 0.637 4.977 4.340 0.000 0.000 0.261 48 L C -1.021 175.894 176.870 0.074 0.000 0.945 48 L CA 0.088 54.967 54.840 0.066 0.000 0.848 48 L CB 2.165 44.251 42.059 0.044 0.000 1.334 48 L HN 0.832 nan 8.230 nan 0.000 0.407 49 Q N 3.591 123.426 119.800 0.057 0.000 2.309 49 Q HA 0.343 4.683 4.340 0.000 0.000 0.254 49 Q C -1.281 174.747 176.000 0.047 0.000 0.938 49 Q CA -0.299 55.539 55.803 0.058 0.000 0.789 49 Q CB 1.752 30.536 28.738 0.076 0.000 1.313 49 Q HN 0.845 nan 8.270 nan 0.000 0.438 50 N N 1.745 120.468 118.700 0.038 0.000 1.971 50 N HA 0.336 5.076 4.740 0.000 0.000 0.231 50 N C -0.105 175.433 175.510 0.048 0.000 1.062 50 N CA 0.691 53.758 53.050 0.030 0.000 1.093 50 N CB 0.608 39.101 38.487 0.010 0.000 1.429 50 N HN 0.395 nan 8.380 nan 0.000 0.556 51 V N -0.516 119.417 119.914 0.031 0.000 2.914 51 V HA 0.516 4.636 4.120 0.000 0.000 0.314 51 V C -0.327 175.795 176.094 0.047 0.000 1.084 51 V CA -1.176 61.149 62.300 0.043 0.000 0.963 51 V CB 0.869 32.649 31.823 -0.071 0.000 1.025 51 V HN 0.415 nan 8.190 nan 0.000 0.432 52 F N 1.763 121.722 119.950 0.015 0.000 2.496 52 F HA 0.708 5.235 4.527 0.000 0.000 0.344 52 F C 0.683 176.492 175.800 0.015 0.000 1.155 52 F CA 0.115 58.125 58.000 0.017 0.000 1.302 52 F CB 0.374 39.386 39.000 0.020 0.000 1.159 52 F HN 0.801 nan 8.300 nan 0.000 0.595 53 S N 1.930 117.667 115.700 0.061 0.000 2.541 53 S HA 0.394 4.864 4.470 0.000 0.000 0.283 53 S C 0.523 175.146 174.600 0.039 0.000 1.196 53 S CA -0.675 57.507 58.200 -0.030 0.000 1.062 53 S CB 1.563 64.776 63.200 0.022 0.000 1.009 53 S HN 0.676 nan 8.310 nan 0.000 0.502 54 V N 2.382 122.275 119.914 -0.034 0.000 2.287 54 V HA -0.184 3.936 4.120 0.000 0.000 0.248 54 V C 2.919 179.064 176.094 0.084 0.000 1.053 54 V CA 2.288 64.605 62.300 0.029 0.000 1.027 54 V CB -1.027 30.788 31.823 -0.012 0.000 0.646 54 V HN 1.017 nan 8.190 nan 0.000 0.447 55 E N 1.630 121.864 120.200 0.056 0.000 2.016 55 E HA -0.234 4.116 4.350 0.000 0.000 0.190 55 E C 1.599 178.240 176.600 0.068 0.000 0.985 55 E CA 1.984 58.416 56.400 0.053 0.000 0.802 55 E CB -0.797 28.924 29.700 0.034 0.000 0.762 55 E HN 0.725 nan 8.360 nan 0.000 0.448 56 D N 0.086 120.532 120.400 0.076 0.000 2.289 56 D HA 0.161 4.801 4.640 0.000 0.000 0.207 56 D C 1.387 177.747 176.300 0.101 0.000 0.966 56 D CA 1.170 55.216 54.000 0.077 0.000 0.868 56 D CB -0.073 40.771 40.800 0.073 0.000 0.943 56 D HN 0.469 nan 8.370 nan 0.000 0.514 57 G N -0.266 108.630 108.800 0.159 0.000 2.184 57 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 57 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 57 G C 0.558 175.579 174.900 0.202 0.000 0.975 57 G CA 0.731 45.962 45.100 0.219 0.000 0.642 57 G HN 0.508 nan 8.290 nan 0.000 0.536 58 T N -0.299 114.357 114.554 0.171 0.000 2.934 58 T HA 0.663 5.013 4.350 0.000 0.000 0.283 58 T C 0.322 175.116 174.700 0.157 0.000 1.005 58 T CA 0.817 62.999 62.100 0.137 0.000 1.041 58 T CB 1.654 70.587 68.868 0.108 0.000 1.042 58 T HN 0.402 nan 8.240 nan 0.000 0.505 59 T N 1.322 115.955 114.554 0.131 0.000 2.858 59 T HA 0.549 4.899 4.350 0.000 0.000 0.285 59 T C -1.654 173.084 174.700 0.063 0.000 1.052 59 T CA -0.791 61.378 62.100 0.114 0.000 1.009 59 T CB 1.132 70.081 68.868 0.134 0.000 1.241 59 T HN 0.608 nan 8.240 nan 0.000 0.542 60 D N 1.292 121.716 120.400 0.040 0.000 2.342 60 D HA 0.525 5.165 4.640 0.000 0.000 0.243 60 D C -0.631 175.665 176.300 -0.007 0.000 1.019 60 D CA -0.286 53.713 54.000 -0.001 0.000 0.864 60 D CB 1.932 42.730 40.800 -0.004 0.000 1.315 60 D HN 0.436 nan 8.370 nan 0.000 0.468 61 I N 0.914 121.453 120.570 -0.051 0.000 2.466 61 I HA 0.206 4.376 4.170 0.000 0.000 0.289 61 I C -0.305 175.797 176.117 -0.024 0.000 1.026 61 I CA -0.485 60.812 61.300 -0.005 0.000 1.078 61 I CB 2.190 40.190 38.000 -0.000 0.000 1.249 61 I HN 0.055 nan 8.210 nan 0.000 0.429 62 T N 6.178 120.747 114.554 0.025 0.000 2.823 62 T HA 0.686 5.037 4.350 0.000 0.000 0.279 62 T C -0.590 174.180 174.700 0.116 0.000 0.998 62 T CA -0.414 61.666 62.100 -0.035 0.000 0.994 62 T CB 1.182 70.026 68.868 -0.039 0.000 0.960 62 T HN 0.408 nan 8.240 nan 0.000 0.448 63 F N -0.800 119.181 119.950 0.052 0.000 2.650 63 F HA 0.875 5.402 4.527 0.000 0.000 0.320 63 F C -0.528 175.314 175.800 0.070 0.000 1.091 63 F CA -1.074 56.985 58.000 0.099 0.000 0.962 63 F CB 1.298 40.424 39.000 0.210 0.000 1.363 63 F HN 0.354 nan 8.300 nan 0.000 0.482 64 T N 1.365 116.140 114.554 0.367 0.000 2.861 64 T HA 0.665 5.015 4.350 0.000 0.000 0.287 64 T C -1.036 173.842 174.700 0.297 0.000 1.003 64 T CA -0.358 61.878 62.100 0.226 0.000 0.977 64 T CB 1.013 69.953 68.868 0.120 0.000 0.996 64 T HN 1.082 nan 8.240 nan 0.000 0.448 65 C N 2.693 122.138 119.300 0.241 0.000 3.323 65 C HA 0.846 5.307 4.460 0.000 0.000 0.324 65 C C -3.050 172.018 174.990 0.130 0.000 1.428 65 C CA -2.613 56.519 59.018 0.190 0.000 1.368 65 C CB 0.808 28.691 27.740 0.239 0.000 1.731 65 C HN 0.508 nan 8.230 nan 0.000 0.455 66 P HA 0.240 nan 4.420 nan 0.000 0.268 66 P C 0.634 177.988 177.300 0.091 0.000 1.204 66 P CA 0.333 63.480 63.100 0.079 0.000 0.768 66 P CB 0.372 32.107 31.700 0.059 0.000 0.842 67 R N 1.660 122.213 120.500 0.088 0.000 2.139 67 R HA -0.158 4.182 4.340 0.000 0.000 0.243 67 R C 2.014 178.371 176.300 0.096 0.000 1.145 67 R CA 2.006 58.171 56.100 0.109 0.000 0.976 67 R CB -0.662 29.692 30.300 0.089 0.000 0.866 67 R HN 0.543 nan 8.270 nan 0.000 0.449 68 S N 1.082 116.822 115.700 0.067 0.000 2.372 68 S HA -0.175 4.295 4.470 0.000 0.000 0.227 68 S C 1.182 175.806 174.600 0.040 0.000 1.044 68 S CA 1.672 59.901 58.200 0.049 0.000 1.050 68 S CB -0.220 63.003 63.200 0.039 0.000 0.901 68 S HN 0.376 nan 8.310 nan 0.000 0.447 69 D N 0.668 121.097 120.400 0.048 0.000 2.339 69 D HA 0.169 4.809 4.640 0.000 0.000 0.217 69 D C 1.940 178.261 176.300 0.035 0.000 1.050 69 D CA 0.535 54.558 54.000 0.039 0.000 0.856 69 D CB -0.311 40.519 40.800 0.051 0.000 0.922 69 D HN 0.462 nan 8.370 nan 0.000 0.518 70 G N 1.796 110.628 108.800 0.054 0.000 2.459 70 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 70 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 70 G C 1.654 176.383 174.900 -0.285 0.000 1.183 70 G CA 0.736 45.861 45.100 0.041 0.000 0.776 70 G HN 0.255 nan 8.290 nan 0.000 0.552 71 R N 0.346 120.589 120.500 -0.428 0.000 2.120 71 R HA -0.019 4.321 4.340 0.000 0.000 0.234 71 R C 2.492 178.608 176.300 -0.307 0.000 1.123 71 R CA 1.601 57.320 56.100 -0.636 0.000 0.975 71 R CB -0.282 29.813 30.300 -0.342 0.000 0.866 71 R HN 0.365 nan 8.270 nan 0.000 0.446 72 R N -0.094 120.316 120.500 -0.149 0.000 2.115 72 R HA 0.018 4.359 4.340 0.000 0.000 0.226 72 R C 2.067 178.345 176.300 -0.036 0.000 1.100 72 R CA 1.243 57.301 56.100 -0.070 0.000 0.980 72 R CB -0.226 30.057 30.300 -0.028 0.000 0.875 72 R HN 0.322 nan 8.270 nan 0.000 0.445 73 A N 1.335 124.149 122.820 -0.010 0.000 1.858 73 A HA -0.215 4.105 4.320 0.000 0.000 0.216 73 A C 2.201 179.828 177.584 0.071 0.000 1.190 73 A CA 1.566 53.659 52.037 0.093 0.000 0.617 73 A CB -0.685 18.473 19.000 0.263 0.000 0.827 73 A HN 0.478 nan 8.150 nan 0.000 0.443 74 M N -0.087 119.487 119.600 -0.044 0.000 2.110 74 M HA -0.265 4.215 4.480 0.000 0.000 0.257 74 M C 1.931 178.229 176.300 -0.003 0.000 1.071 74 M CA 2.578 57.846 55.300 -0.053 0.000 1.096 74 M CB -0.790 31.699 32.600 -0.184 0.000 1.300 74 M HN 0.597 nan 8.290 nan 0.000 0.411 75 E N 0.220 120.398 120.200 -0.037 0.000 2.070 75 E HA -0.232 4.118 4.350 0.000 0.000 0.197 75 E C 1.966 178.585 176.600 0.031 0.000 1.004 75 E CA 1.945 58.341 56.400 -0.006 0.000 0.805 75 E CB -0.371 29.313 29.700 -0.026 0.000 0.744 75 E HN 0.605 nan 8.360 nan 0.000 0.451 76 I N 0.781 121.374 120.570 0.038 0.000 2.194 76 I HA -0.302 3.868 4.170 0.000 0.000 0.246 76 I C 2.142 178.330 176.117 0.119 0.000 1.093 76 I CA 1.199 62.536 61.300 0.060 0.000 1.355 76 I CB -0.127 37.904 38.000 0.051 0.000 1.046 76 I HN 0.123 nan 8.210 nan 0.000 0.413 77 L N 0.001 121.320 121.223 0.161 0.000 2.416 77 L HA -0.013 4.327 4.340 0.000 0.000 0.216 77 L C 2.939 180.006 176.870 0.329 0.000 1.098 77 L CA 0.590 55.625 54.840 0.326 0.000 0.840 77 L CB -0.757 41.428 42.059 0.209 0.000 0.981 77 L HN 0.118 nan 8.230 nan 0.000 0.462 78 K N 1.194 121.693 120.400 0.165 0.000 2.147 78 K HA -0.197 4.123 4.320 0.000 0.000 0.205 78 K C 2.071 178.718 176.600 0.078 0.000 1.049 78 K CA 1.702 58.059 56.287 0.117 0.000 0.936 78 K CB -0.512 32.025 32.500 0.062 0.000 0.722 78 K HN 0.288 nan 8.250 nan 0.000 0.446 79 K N -0.206 120.232 120.400 0.064 0.000 2.026 79 K HA 0.004 4.324 4.320 0.000 0.000 0.208 79 K C 1.975 178.558 176.600 -0.028 0.000 1.048 79 K CA 1.157 57.455 56.287 0.018 0.000 0.929 79 K CB -0.080 32.432 32.500 0.020 0.000 0.713 79 K HN 0.246 nan 8.250 nan 0.000 0.439 80 L N 1.618 122.825 121.223 -0.027 0.000 2.313 80 L HA -0.131 4.209 4.340 0.000 0.000 0.214 80 L C 2.580 179.156 176.870 -0.491 0.000 1.119 80 L CA 1.395 56.081 54.840 -0.256 0.000 0.809 80 L CB -0.890 41.006 42.059 -0.273 0.000 0.933 80 L HN 0.493 nan 8.230 nan 0.000 0.449 81 Q N -0.239 119.425 119.800 -0.227 0.000 2.224 81 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 81 Q C 1.635 177.551 176.000 -0.141 0.000 0.970 81 Q CA 1.365 57.074 55.803 -0.156 0.000 0.865 81 Q CB -0.307 28.505 28.738 0.125 0.000 0.922 81 Q HN 0.333 nan 8.270 nan 0.000 0.445 82 V N 0.976 120.827 119.914 -0.106 0.000 3.305 82 V HA -0.121 3.999 4.120 0.000 0.000 0.269 82 V C 1.050 177.075 176.094 -0.115 0.000 1.157 82 V CA 1.164 63.414 62.300 -0.082 0.000 1.157 82 V CB -0.290 31.503 31.823 -0.050 0.000 0.772 82 V HN 0.267 nan 8.190 nan 0.000 0.498 83 Q N 0.250 119.939 119.800 -0.185 0.000 2.212 83 Q HA 0.360 4.700 4.340 0.000 0.000 0.213 83 Q C 1.653 177.521 176.000 -0.219 0.000 0.874 83 Q CA 0.533 56.223 55.803 -0.190 0.000 0.965 83 Q CB 0.065 28.675 28.738 -0.212 0.000 1.074 83 Q HN 0.584 nan 8.270 nan 0.000 0.473 84 G N 0.314 108.993 108.800 -0.201 0.000 2.212 84 G HA2 -0.429 3.531 3.960 0.000 0.000 0.267 84 G HA3 -0.429 3.531 3.960 0.000 0.000 0.267 84 G C 0.754 175.505 174.900 -0.248 0.000 1.002 84 G CA 0.913 45.912 45.100 -0.169 0.000 0.729 84 G HN 0.570 nan 8.290 nan 0.000 0.517 85 N N -1.131 117.268 118.700 -0.503 0.000 2.142 85 N HA 0.001 4.741 4.740 0.000 0.000 0.186 85 N C 0.718 175.879 175.510 -0.582 0.000 1.023 85 N CA 1.501 54.102 53.050 -0.747 0.000 0.852 85 N CB 0.010 37.627 38.487 -1.450 0.000 0.998 85 N HN 0.608 nan 8.380 nan 0.000 0.424 86 W N -1.178 120.122 121.300 -0.000 0.000 3.040 86 W HA 0.261 4.921 4.660 0.000 0.000 0.344 86 W C 1.093 177.614 176.519 0.004 0.000 1.201 86 W CA -0.702 56.645 57.345 0.003 0.000 1.119 86 W CB 0.091 29.551 29.460 0.001 0.000 1.478 86 W HN -0.285 nan 8.180 nan 0.000 0.586 87 T N 0.329 115.030 114.554 0.246 0.000 2.706 87 T HA -0.070 4.280 4.350 0.000 0.000 0.255 87 T C 0.340 175.119 174.700 0.133 0.000 1.048 87 T CA 1.881 64.063 62.100 0.136 0.000 1.153 87 T CB -0.229 68.697 68.868 0.098 0.000 0.865 87 T HN 0.488 nan 8.240 nan 0.000 0.414 88 N N -0.162 118.624 118.700 0.143 0.000 2.825 88 N HA 0.415 5.155 4.740 0.000 0.000 0.253 88 N C -1.234 174.342 175.510 0.110 0.000 1.426 88 N CA -0.411 52.714 53.050 0.125 0.000 0.851 88 N CB 1.547 40.079 38.487 0.075 0.000 1.470 88 N HN 0.328 nan 8.380 nan 0.000 0.517 89 V N -1.893 118.076 119.914 0.092 0.000 2.581 89 V HA 0.732 4.852 4.120 0.000 0.000 0.303 89 V C -0.475 175.635 176.094 0.027 0.000 1.041 89 V CA -0.800 61.526 62.300 0.042 0.000 0.907 89 V CB 1.174 33.036 31.823 0.065 0.000 0.994 89 V HN 0.593 nan 8.190 nan 0.000 0.442 90 L N 4.451 125.668 121.223 -0.010 0.000 2.342 90 L HA 0.626 4.967 4.340 0.000 0.000 0.271 90 L C -1.187 175.711 176.870 0.046 0.000 1.008 90 L CA -0.696 54.149 54.840 0.008 0.000 0.818 90 L CB 2.154 44.195 42.059 -0.029 0.000 1.296 90 L HN 0.930 nan 8.230 nan 0.000 0.427 91 Y N 1.900 122.155 120.300 -0.076 0.000 2.354 91 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 91 Y C -1.480 174.385 175.900 -0.059 0.000 1.011 91 Y CA -0.710 57.344 58.100 -0.077 0.000 1.099 91 Y CB 1.786 40.219 38.460 -0.046 0.000 1.179 91 Y HN 0.518 nan 8.280 nan 0.000 0.442 92 D N 5.245 125.438 120.400 -0.345 0.000 2.542 92 D HA 0.151 4.791 4.640 0.000 0.000 0.252 92 D C -0.989 175.082 176.300 -0.382 0.000 1.222 92 D CA -0.525 53.237 54.000 -0.397 0.000 0.895 92 D CB 1.208 41.897 40.800 -0.186 0.000 1.207 92 D HN 0.750 nan 8.370 nan 0.000 0.558 93 D N 2.171 122.267 120.400 -0.508 0.000 2.615 93 D HA 0.042 4.682 4.640 0.000 0.000 0.236 93 D C -0.179 176.043 176.300 -0.129 0.000 1.233 93 D CA -0.115 53.751 54.000 -0.223 0.000 0.829 93 D CB 0.084 40.799 40.800 -0.142 0.000 1.024 93 D HN 0.362 nan 8.370 nan 0.000 0.490 94 Q N 0.359 120.082 119.800 -0.128 0.000 2.333 94 Q HA 0.278 4.618 4.340 0.000 0.000 0.365 94 Q C -0.813 175.154 176.000 -0.055 0.000 0.882 94 Q CA -0.348 55.408 55.803 -0.078 0.000 1.124 94 Q CB 1.910 30.598 28.738 -0.084 0.000 1.345 94 Q HN 0.080 nan 8.270 nan 0.000 0.409 95 V N 0.201 120.089 119.914 -0.042 0.000 2.435 95 V HA 0.682 4.802 4.120 0.000 0.000 0.290 95 V C 0.497 176.587 176.094 -0.006 0.000 1.030 95 V CA -0.808 61.477 62.300 -0.025 0.000 0.881 95 V CB 1.644 33.453 31.823 -0.023 0.000 0.983 95 V HN 0.393 nan 8.190 nan 0.000 0.445 96 G N 3.047 111.846 108.800 -0.000 0.000 2.422 96 G HA2 0.531 4.491 3.960 0.000 0.000 0.317 96 G HA3 0.531 4.491 3.960 0.000 0.000 0.317 96 G C -0.697 174.216 174.900 0.022 0.000 1.210 96 G CA -0.623 44.483 45.100 0.010 0.000 0.930 96 G HN 0.667 nan 8.290 nan 0.000 0.468 97 K N 2.423 122.840 120.400 0.028 0.000 2.227 97 K HA 0.538 4.858 4.320 0.000 0.000 0.280 97 K C -0.549 176.083 176.600 0.053 0.000 1.041 97 K CA -0.439 55.872 56.287 0.040 0.000 0.905 97 K CB 1.141 33.663 32.500 0.036 0.000 1.068 97 K HN 0.235 nan 8.250 nan 0.000 0.470 98 V N 2.291 122.254 119.914 0.083 0.000 2.628 98 V HA 0.492 4.613 4.120 0.000 0.000 0.306 98 V C -0.568 175.628 176.094 0.171 0.000 1.045 98 V CA -0.849 61.520 62.300 0.115 0.000 0.905 98 V CB 1.849 33.746 31.823 0.123 0.000 0.997 98 V HN 0.800 nan 8.190 nan 0.000 0.436 99 S N 3.207 119.006 115.700 0.166 0.000 2.548 99 S HA 0.680 5.151 4.470 0.000 0.000 0.276 99 S C -1.122 173.597 174.600 0.199 0.000 1.129 99 S CA -0.454 57.840 58.200 0.157 0.000 0.931 99 S CB 1.894 65.134 63.200 0.067 0.000 1.068 99 S HN 0.711 nan 8.310 nan 0.000 0.480 100 L N 3.815 125.187 121.223 0.249 0.000 2.307 100 L HA 0.804 5.144 4.340 0.000 0.000 0.284 100 L C -1.257 175.663 176.870 0.084 0.000 1.023 100 L CA -0.286 54.682 54.840 0.213 0.000 0.810 100 L CB 1.260 43.548 42.059 0.381 0.000 1.231 100 L HN 0.449 nan 8.230 nan 0.000 0.423 101 V N 5.243 125.195 119.914 0.063 0.000 2.495 101 V HA 0.985 5.105 4.120 0.000 0.000 0.298 101 V C 0.439 176.550 176.094 0.028 0.000 1.031 101 V CA 0.246 62.565 62.300 0.031 0.000 0.871 101 V CB 0.782 32.620 31.823 0.024 0.000 0.988 101 V HN 1.047 nan 8.190 nan 0.000 0.432 102 G N 2.534 111.344 108.800 0.016 0.000 2.570 102 G HA2 0.808 4.768 3.960 0.000 0.000 0.310 102 G HA3 0.808 4.768 3.960 0.000 0.000 0.310 102 G C -1.087 173.815 174.900 0.005 0.000 1.266 102 G CA 0.105 45.213 45.100 0.014 0.000 0.825 102 G HN 1.004 nan 8.290 nan 0.000 0.483 109 P HA 0.226 nan 4.420 nan 0.000 0.261 109 P C 1.420 178.725 177.300 0.008 0.000 1.352 109 P CA 0.967 64.069 63.100 0.003 0.000 0.891 109 P CB 0.112 31.812 31.700 0.001 0.000 1.383 110 G N 0.468 109.275 108.800 0.013 0.000 2.813 110 G HA2 -0.028 3.933 3.960 0.000 0.000 0.209 110 G HA3 -0.028 3.933 3.960 0.000 0.000 0.209 110 G C 1.246 176.164 174.900 0.029 0.000 1.150 110 G CA 0.132 45.243 45.100 0.018 0.000 0.785 110 G HN 0.157 nan 8.290 nan 0.000 0.535 111 V N 0.702 120.634 119.914 0.031 0.000 2.307 111 V HA -0.161 3.960 4.120 0.000 0.000 0.245 111 V C 3.043 179.181 176.094 0.074 0.000 1.045 111 V CA 2.258 64.588 62.300 0.050 0.000 1.024 111 V CB -0.933 30.915 31.823 0.042 0.000 0.651 111 V HN 0.324 nan 8.190 nan 0.000 0.449 112 T N 0.370 114.947 114.554 0.039 0.000 2.737 112 T HA -0.237 4.114 4.350 0.000 0.000 0.269 112 T C 2.022 176.770 174.700 0.080 0.000 1.040 112 T CA 1.788 63.905 62.100 0.029 0.000 1.142 112 T CB -0.398 68.460 68.868 -0.017 0.000 0.861 112 T HN 0.591 nan 8.240 nan 0.000 0.456 113 A N 1.283 124.140 122.820 0.063 0.000 1.845 113 A HA -0.048 4.273 4.320 0.000 0.000 0.215 113 A C 2.463 180.099 177.584 0.087 0.000 1.195 113 A CA 2.284 54.359 52.037 0.063 0.000 0.616 113 A CB -1.263 17.760 19.000 0.039 0.000 0.832 113 A HN 0.597 nan 8.150 nan 0.000 0.443 114 E N -1.343 118.906 120.200 0.082 0.000 2.265 114 E HA -0.174 4.176 4.350 0.000 0.000 0.196 114 E C 1.777 178.428 176.600 0.084 0.000 0.996 114 E CA 1.228 57.668 56.400 0.065 0.000 0.832 114 E CB -1.060 28.667 29.700 0.046 0.000 0.756 114 E HN 0.716 nan 8.360 nan 0.000 0.491 115 F N 0.665 120.613 119.950 -0.002 0.000 2.161 115 F HA -0.214 4.314 4.527 0.001 0.000 0.300 115 F C 2.347 178.145 175.800 -0.003 0.000 1.089 115 F CA 2.150 60.148 58.000 -0.003 0.000 1.282 115 F CB 0.054 39.053 39.000 -0.002 0.000 1.010 115 F HN 0.145 nan 8.300 nan 0.000 0.485 116 M N -0.705 119.017 119.600 0.203 0.000 2.193 116 M HA -0.111 4.369 4.480 0.000 0.000 0.265 116 M C 2.025 178.335 176.300 0.018 0.000 1.071 116 M CA 1.231 56.604 55.300 0.120 0.000 1.140 116 M CB -1.237 31.431 32.600 0.114 0.000 1.369 116 M HN 0.045 nan 8.290 nan 0.000 0.423 117 E N 1.208 121.415 120.200 0.010 0.000 2.070 117 E HA -0.135 4.215 4.350 0.000 0.000 0.197 117 E C 2.115 178.687 176.600 -0.047 0.000 1.004 117 E CA 2.017 58.409 56.400 -0.013 0.000 0.805 117 E CB -0.333 29.364 29.700 -0.006 0.000 0.744 117 E HN 0.482 nan 8.360 nan 0.000 0.451 118 A N 0.307 123.074 122.820 -0.088 0.000 1.908 118 A HA -0.185 4.135 4.320 0.000 0.000 0.218 118 A C 2.037 179.546 177.584 -0.124 0.000 1.181 118 A CA 1.256 53.219 52.037 -0.124 0.000 0.627 118 A CB -0.481 18.400 19.000 -0.199 0.000 0.818 118 A HN 0.215 nan 8.150 nan 0.000 0.445 119 L N -0.923 120.218 121.223 -0.138 0.000 2.095 119 L HA -0.064 4.277 4.340 0.000 0.000 0.204 119 L C 2.605 179.445 176.870 -0.051 0.000 1.080 119 L CA 1.747 56.527 54.840 -0.099 0.000 0.759 119 L CB -1.267 40.740 42.059 -0.087 0.000 0.914 119 L HN 0.557 nan 8.230 nan 0.000 0.439 120 R N 0.630 121.109 120.500 -0.035 0.000 2.094 120 R HA -0.216 4.124 4.340 0.000 0.000 0.239 120 R C 1.798 178.083 176.300 -0.025 0.000 1.137 120 R CA 2.175 58.262 56.100 -0.020 0.000 0.943 120 R CB -0.092 30.201 30.300 -0.011 0.000 0.850 120 R HN 0.276 nan 8.270 nan 0.000 0.433 121 D N -0.159 120.222 120.400 -0.032 0.000 2.158 121 D HA -0.126 4.514 4.640 0.000 0.000 0.197 121 D C 1.684 177.966 176.300 -0.030 0.000 0.995 121 D CA 1.172 55.154 54.000 -0.030 0.000 0.846 121 D CB -0.003 40.776 40.800 -0.034 0.000 0.941 121 D HN 0.131 nan 8.370 nan 0.000 0.456 122 V N 0.423 120.314 119.914 -0.038 0.000 3.623 122 V HA -0.025 4.096 4.120 0.000 0.000 0.271 122 V C 0.268 176.345 176.094 -0.028 0.000 1.248 122 V CA 0.218 62.498 62.300 -0.035 0.000 1.156 122 V CB -1.180 30.616 31.823 -0.044 0.000 0.870 122 V HN 0.279 nan 8.190 nan 0.000 0.453 123 N N 0.840 119.525 118.700 -0.024 0.000 2.648 123 N HA -0.166 4.574 4.740 0.000 0.000 0.265 123 N C -0.728 174.771 175.510 -0.018 0.000 1.100 123 N CA 0.872 53.911 53.050 -0.018 0.000 0.715 123 N CB -0.701 37.776 38.487 -0.015 0.000 0.881 123 N HN 0.529 nan 8.380 nan 0.000 0.548 124 V N -0.928 118.975 119.914 -0.018 0.000 2.760 124 V HA 0.669 4.790 4.120 0.000 0.000 0.309 124 V C 0.090 176.181 176.094 -0.006 0.000 1.077 124 V CA -1.167 61.124 62.300 -0.015 0.000 0.910 124 V CB 2.062 33.873 31.823 -0.020 0.000 1.008 124 V HN 0.406 nan 8.190 nan 0.000 0.424 125 N N 3.987 122.686 118.700 -0.002 0.000 2.422 125 N HA 0.405 5.145 4.740 0.000 0.000 0.264 125 N C -0.298 175.221 175.510 0.014 0.000 1.063 125 N CA -0.603 52.449 53.050 0.004 0.000 0.959 125 N CB 0.726 39.213 38.487 -0.001 0.000 1.087 125 N HN 0.731 nan 8.380 nan 0.000 0.483 126 I N 3.459 124.045 120.570 0.027 0.000 2.494 126 I HA 0.008 4.179 4.170 0.000 0.000 0.289 126 I C 1.253 177.385 176.117 0.026 0.000 1.106 126 I CA 0.484 61.810 61.300 0.044 0.000 1.369 126 I CB 0.055 38.096 38.000 0.069 0.000 1.410 126 I HN 0.726 nan 8.210 nan 0.000 0.523 127 E N 5.252 125.464 120.200 0.020 0.000 2.045 127 E HA 0.108 4.459 4.350 0.000 0.000 0.190 127 E C 0.368 176.971 176.600 0.005 0.000 0.968 127 E CA 0.424 56.827 56.400 0.006 0.000 0.813 127 E CB 0.476 30.174 29.700 -0.003 0.000 0.780 127 E HN 0.501 nan 8.360 nan 0.000 0.455 128 L N 1.432 122.660 121.223 0.008 0.000 2.346 128 L HA 0.534 4.874 4.340 0.000 0.000 0.274 128 L C -0.998 175.877 176.870 0.008 0.000 1.007 128 L CA -0.754 54.089 54.840 0.005 0.000 0.818 128 L CB 1.725 43.784 42.059 0.001 0.000 1.284 128 L HN 0.092 nan 8.230 nan 0.000 0.424 129 I N 1.839 122.407 120.570 -0.004 0.000 2.730 129 I HA 0.767 4.937 4.170 0.000 0.000 0.298 129 I C -1.492 174.603 176.117 -0.037 0.000 1.089 129 I CA -0.283 61.003 61.300 -0.024 0.000 1.041 129 I CB 2.353 40.337 38.000 -0.027 0.000 1.235 129 I HN 0.692 nan 8.210 nan 0.000 0.423 130 S N 4.112 119.774 115.700 -0.064 0.000 2.652 130 S HA 0.626 5.096 4.470 0.000 0.000 0.273 130 S C -0.640 173.903 174.600 -0.095 0.000 1.172 130 S CA 0.093 58.257 58.200 -0.059 0.000 1.009 130 S CB 1.278 64.457 63.200 -0.034 0.000 1.094 130 S HN 1.095 nan 8.310 nan 0.000 0.471 131 T N 0.879 115.377 114.554 -0.093 0.000 2.883 131 T HA 0.950 5.300 4.350 0.000 0.000 0.284 131 T C -0.044 174.611 174.700 -0.075 0.000 1.041 131 T CA -0.166 61.866 62.100 -0.113 0.000 1.007 131 T CB 1.425 70.210 68.868 -0.139 0.000 1.220 131 T HN 1.635 nan 8.240 nan 0.000 0.552 132 S N -1.252 114.405 115.700 -0.073 0.000 2.661 132 S HA 0.397 4.867 4.470 0.000 0.000 0.268 132 S C 0.571 175.143 174.600 -0.046 0.000 1.162 132 S CA -0.790 57.380 58.200 -0.050 0.000 0.817 132 S CB 1.040 64.215 63.200 -0.040 0.000 1.141 132 S HN 0.661 nan 8.310 nan 0.000 0.477 133 E N 0.322 120.503 120.200 -0.032 0.000 2.147 133 E HA -0.189 4.162 4.350 0.000 0.000 0.199 133 E C 1.505 178.090 176.600 -0.024 0.000 1.005 133 E CA 2.267 58.653 56.400 -0.025 0.000 0.810 133 E CB -0.455 29.234 29.700 -0.018 0.000 0.736 133 E HN 0.734 nan 8.360 nan 0.000 0.460 134 I N -3.122 117.432 120.570 -0.026 0.000 4.154 134 I HA 0.296 4.466 4.170 0.000 0.000 0.334 134 I C 0.336 176.437 176.117 -0.026 0.000 1.371 134 I CA -0.278 61.010 61.300 -0.021 0.000 1.110 134 I CB 0.696 38.687 38.000 -0.015 0.000 1.085 134 I HN -0.201 nan 8.210 nan 0.000 0.398 135 R N 0.985 121.457 120.500 -0.046 0.000 2.594 135 R HA 0.682 5.023 4.340 0.000 0.000 0.265 135 R C -2.113 174.115 176.300 -0.120 0.000 1.070 135 R CA -0.591 55.473 56.100 -0.061 0.000 0.909 135 R CB 1.697 31.970 30.300 -0.045 0.000 1.243 135 R HN 0.243 nan 8.270 nan 0.000 0.455 136 I N 2.737 123.198 120.570 -0.182 0.000 2.436 136 I HA 0.389 4.560 4.170 0.000 0.000 0.289 136 I C -0.692 175.229 176.117 -0.327 0.000 1.010 136 I CA -0.597 60.473 61.300 -0.384 0.000 1.098 136 I CB 2.321 39.866 38.000 -0.758 0.000 1.266 136 I HN 0.557 nan 8.210 nan 0.000 0.434 137 S N 5.192 120.741 115.700 -0.252 0.000 2.526 137 S HA 0.777 5.248 4.470 0.000 0.000 0.293 137 S C -0.622 173.930 174.600 -0.081 0.000 1.092 137 S CA -0.727 57.410 58.200 -0.105 0.000 0.980 137 S CB 2.479 65.653 63.200 -0.043 0.000 1.048 137 S HN 0.458 nan 8.310 nan 0.000 0.483 138 V N 0.391 120.334 119.914 0.049 0.000 3.007 138 V HA 0.701 4.821 4.120 0.000 0.000 0.311 138 V C -1.166 174.971 176.094 0.070 0.000 1.120 138 V CA -1.043 61.304 62.300 0.078 0.000 0.980 138 V CB 1.347 33.283 31.823 0.188 0.000 1.033 138 V HN 0.779 nan 8.190 nan 0.000 0.429 139 L N 3.780 125.030 121.223 0.044 0.000 2.309 139 L HA 0.771 5.111 4.340 0.000 0.000 0.282 139 L C -0.772 176.115 176.870 0.028 0.000 1.036 139 L CA -0.316 54.542 54.840 0.031 0.000 0.806 139 L CB 1.585 43.652 42.059 0.013 0.000 1.220 139 L HN 0.636 nan 8.230 nan 0.000 0.429 140 I N 0.973 121.556 120.570 0.020 0.000 3.352 140 I HA 0.431 4.601 4.170 0.000 0.000 0.316 140 I C -0.462 175.653 176.117 -0.004 0.000 1.214 140 I CA -1.035 60.270 61.300 0.009 0.000 0.934 140 I CB 0.746 38.754 38.000 0.014 0.000 1.310 140 I HN 0.326 nan 8.210 nan 0.000 0.475 141 R N 1.933 122.427 120.500 -0.011 0.000 2.523 141 R HA -0.033 4.308 4.340 0.000 0.000 0.281 141 R C 1.069 177.362 176.300 -0.013 0.000 0.969 141 R CA 0.266 56.356 56.100 -0.017 0.000 1.093 141 R CB -0.095 30.194 30.300 -0.018 0.000 0.917 141 R HN 0.877 nan 8.270 nan 0.000 0.408 142 E N 1.664 121.855 120.200 -0.015 0.000 2.204 142 E HA -0.206 4.144 4.350 0.000 0.000 0.195 142 E C 0.120 176.714 176.600 -0.010 0.000 0.990 142 E CA 1.081 57.475 56.400 -0.010 0.000 0.821 142 E CB 0.057 29.750 29.700 -0.011 0.000 0.750 142 E HN 0.446 nan 8.360 nan 0.000 0.477 143 D N 1.290 121.683 120.400 -0.013 0.000 2.312 143 D HA -0.076 4.564 4.640 0.000 0.000 0.211 143 D C 0.554 176.847 176.300 -0.012 0.000 0.964 143 D CA 0.760 54.752 54.000 -0.012 0.000 0.877 143 D CB -0.046 40.745 40.800 -0.014 0.000 0.924 143 D HN 0.210 nan 8.370 nan 0.000 0.515 144 D N 0.004 120.396 120.400 -0.012 0.000 2.358 144 D HA 0.032 4.672 4.640 0.000 0.000 0.224 144 D C 1.746 178.038 176.300 -0.014 0.000 1.123 144 D CA -0.192 53.800 54.000 -0.014 0.000 0.833 144 D CB 0.538 41.330 40.800 -0.014 0.000 0.946 144 D HN 0.125 nan 8.370 nan 0.000 0.505 145 L N 0.800 122.017 121.223 -0.010 0.000 2.034 145 L HA -0.069 4.272 4.340 0.000 0.000 0.203 145 L C 1.332 178.194 176.870 -0.013 0.000 1.074 145 L CA 1.845 56.681 54.840 -0.007 0.000 0.748 145 L CB -0.189 41.870 42.059 -0.001 0.000 0.905 145 L HN -0.208 nan 8.230 nan 0.000 0.439 146 D N -0.029 120.364 120.400 -0.013 0.000 2.116 146 D HA -0.217 4.423 4.640 0.000 0.000 0.193 146 D C 2.209 178.495 176.300 -0.024 0.000 0.998 146 D CA 1.624 55.615 54.000 -0.015 0.000 0.836 146 D CB -0.399 40.394 40.800 -0.012 0.000 0.951 146 D HN 0.468 nan 8.370 nan 0.000 0.449 147 A N 0.748 123.553 122.820 -0.025 0.000 1.917 147 A HA -0.130 4.190 4.320 0.000 0.000 0.219 147 A C 2.269 179.824 177.584 -0.048 0.000 1.182 147 A CA 2.506 54.524 52.037 -0.033 0.000 0.633 147 A CB -0.936 18.046 19.000 -0.029 0.000 0.819 147 A HN 0.264 nan 8.150 nan 0.000 0.448 148 A N -0.284 122.505 122.820 -0.052 0.000 1.855 148 A HA 0.204 4.525 4.320 0.000 0.000 0.215 148 A C 2.558 180.089 177.584 -0.088 0.000 1.191 148 A CA 2.109 54.097 52.037 -0.082 0.000 0.613 148 A CB -1.215 17.744 19.000 -0.068 0.000 0.829 148 A HN 1.182 nan 8.150 nan 0.000 0.442 149 A N -0.187 122.601 122.820 -0.053 0.000 1.948 149 A HA -0.237 4.083 4.320 0.000 0.000 0.220 149 A C 2.266 179.824 177.584 -0.045 0.000 1.177 149 A CA 1.772 53.785 52.037 -0.040 0.000 0.636 149 A CB -0.531 18.458 19.000 -0.018 0.000 0.815 149 A HN 0.559 nan 8.150 nan 0.000 0.449 150 R N -0.905 119.569 120.500 -0.044 0.000 2.066 150 R HA -0.061 4.279 4.340 0.000 0.000 0.232 150 R C 2.514 178.782 176.300 -0.053 0.000 1.131 150 R CA 1.260 57.336 56.100 -0.040 0.000 0.955 150 R CB -0.483 29.797 30.300 -0.033 0.000 0.851 150 R HN 0.522 nan 8.270 nan 0.000 0.432 151 A N 1.135 123.912 122.820 -0.073 0.000 1.969 151 A HA -0.065 4.255 4.320 0.000 0.000 0.218 151 A C 2.178 179.695 177.584 -0.112 0.000 1.169 151 A CA 0.948 52.932 52.037 -0.089 0.000 0.635 151 A CB -0.376 18.561 19.000 -0.104 0.000 0.810 151 A HN 0.154 nan 8.150 nan 0.000 0.445 152 L N -1.323 119.816 121.223 -0.140 0.000 2.109 152 L HA -0.124 4.217 4.340 0.000 0.000 0.207 152 L C 2.957 179.787 176.870 -0.067 0.000 1.086 152 L CA 1.338 56.091 54.840 -0.146 0.000 0.760 152 L CB -1.229 40.727 42.059 -0.170 0.000 0.910 152 L HN 0.700 nan 8.230 nan 0.000 0.437 153 H N 0.755 119.796 119.070 -0.049 0.000 2.422 153 H HA -0.189 4.368 4.556 0.000 0.000 0.298 153 H C 2.119 177.433 175.328 -0.025 0.000 1.098 153 H CA 1.832 57.864 56.048 -0.026 0.000 1.315 153 H CB -0.488 29.261 29.762 -0.022 0.000 1.382 153 H HN 0.607 nan 8.280 nan 0.000 0.523 154 E N 1.230 121.409 120.200 -0.034 0.000 2.400 154 E HA -0.019 4.331 4.350 0.000 0.000 0.195 154 E C 1.336 177.920 176.600 -0.027 0.000 1.012 154 E CA 0.363 56.746 56.400 -0.028 0.000 0.875 154 E CB -0.199 29.483 29.700 -0.030 0.000 0.859 154 E HN 0.908 nan 8.360 nan 0.000 0.498 155 Q N 0.329 120.107 119.800 -0.037 0.000 2.395 155 Q HA 0.066 4.406 4.340 0.000 0.000 0.271 155 Q C -0.021 175.974 176.000 -0.008 0.000 1.026 155 Q CA -0.048 55.738 55.803 -0.028 0.000 0.900 155 Q CB 0.282 28.995 28.738 -0.041 0.000 1.266 155 Q HN 0.294 nan 8.270 nan 0.000 0.430 156 F N 0.884 120.835 119.950 0.001 0.000 2.374 156 F HA 0.295 4.822 4.527 0.000 0.000 0.405 156 F C 1.038 176.845 175.800 0.012 0.000 0.976 156 F CA 1.049 59.053 58.000 0.007 0.000 1.037 156 F CB -2.180 36.827 39.000 0.011 0.000 0.888 156 F HN 1.308 nan 8.300 nan 0.000 0.519 157 Q N 0.000 119.805 119.800 0.008 0.000 2.315 157 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 157 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 157 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481