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 3hhq_1_W DATA FIRST_RESID 5 DATA SEQUENCE SDKVLKIQLR SASATVPTKG SATAAGYDIY ASQDITIPAM GQGMVSTDIS DATA SEQUENCE FTVPVGTYGR IAPRSGLAVK NGIQTGAGVV DRDYTGEVKV VLFNHSQRDF DATA SEQUENCE AIKKGDRVAQ LILEKIVDDA QIVVVDSLEE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.608 174.600 0.013 0.000 1.055 5 S CA 0.000 58.207 58.200 0.012 0.000 1.107 5 S CB 0.000 63.208 63.200 0.013 0.000 0.593 6 D N 1.919 122.327 120.400 0.014 0.000 2.450 6 D HA 0.332 4.972 4.640 -0.000 0.000 0.247 6 D C 0.269 176.576 176.300 0.012 0.000 1.162 6 D CA 0.811 54.820 54.000 0.014 0.000 0.879 6 D CB 1.032 41.843 40.800 0.017 0.000 1.163 6 D HN 0.369 nan 8.370 nan 0.000 0.472 7 K N 1.467 121.873 120.400 0.010 0.000 2.438 7 K HA 0.192 4.512 4.320 -0.000 0.000 0.206 7 K C -0.481 176.118 176.600 -0.001 0.000 1.081 7 K CA -0.235 56.057 56.287 0.008 0.000 1.053 7 K CB 1.126 33.634 32.500 0.013 0.000 0.908 7 K HN 0.211 nan 8.250 nan 0.000 0.556 8 V N 2.699 122.611 119.914 -0.003 0.000 2.432 8 V HA 0.164 4.283 4.120 -0.000 0.000 0.271 8 V C -0.599 175.479 176.094 -0.027 0.000 1.046 8 V CA -0.565 61.728 62.300 -0.012 0.000 0.945 8 V CB 0.995 32.817 31.823 -0.002 0.000 0.992 8 V HN 0.079 nan 8.190 nan 0.000 0.471 9 L N 7.145 128.329 121.223 -0.064 0.000 2.294 9 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 9 L C -0.093 176.735 176.870 -0.070 0.000 1.015 9 L CA -0.173 54.603 54.840 -0.106 0.000 0.831 9 L CB 0.888 42.788 42.059 -0.265 0.000 1.217 9 L HN 0.539 nan 8.230 nan 0.000 0.420 10 K N 6.368 126.764 120.400 -0.006 0.000 2.172 10 K HA 0.586 4.906 4.320 -0.000 0.000 0.276 10 K C -0.932 175.704 176.600 0.059 0.000 1.013 10 K CA -0.505 55.792 56.287 0.017 0.000 0.913 10 K CB 1.597 34.113 32.500 0.027 0.000 1.055 10 K HN 0.459 nan 8.250 nan 0.000 0.461 11 I N 2.648 123.242 120.570 0.039 0.000 2.406 11 I HA 0.208 4.377 4.170 -0.000 0.000 0.290 11 I C -0.367 175.781 176.117 0.052 0.000 0.999 11 I CA -0.496 60.846 61.300 0.071 0.000 1.124 11 I CB 1.542 39.560 38.000 0.029 0.000 1.289 11 I HN 0.652 nan 8.210 nan 0.000 0.441 12 Q N 6.370 126.207 119.800 0.062 0.000 2.325 12 Q HA 0.514 4.853 4.340 -0.000 0.000 0.262 12 Q C -1.447 174.572 176.000 0.031 0.000 0.968 12 Q CA -0.684 55.136 55.803 0.027 0.000 0.877 12 Q CB 1.821 30.560 28.738 0.002 0.000 1.253 12 Q HN 0.594 nan 8.270 nan 0.000 0.448 13 L N 5.223 126.457 121.223 0.020 0.000 2.259 13 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 13 L C 1.005 177.879 176.870 0.006 0.000 1.051 13 L CA -0.171 54.679 54.840 0.017 0.000 0.824 13 L CB 0.697 42.760 42.059 0.008 0.000 1.206 13 L HN 0.612 nan 8.230 nan 0.000 0.429 14 R N 0.860 121.364 120.500 0.007 0.000 2.275 14 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 14 R C 0.441 176.740 176.300 -0.002 0.000 0.989 14 R CA 0.314 56.412 56.100 -0.002 0.000 1.016 14 R CB 0.179 30.474 30.300 -0.007 0.000 0.918 14 R HN 0.719 nan 8.270 nan 0.000 0.473 15 S N -2.162 113.539 115.700 0.002 0.000 2.688 15 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 15 S C 0.424 175.023 174.600 -0.003 0.000 1.175 15 S CA -0.499 57.700 58.200 -0.001 0.000 0.818 15 S CB 1.430 64.630 63.200 0.001 0.000 1.157 15 S HN -0.048 nan 8.310 nan 0.000 0.482 16 A N 0.823 123.639 122.820 -0.006 0.000 2.121 16 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 16 A C 1.891 179.468 177.584 -0.012 0.000 1.154 16 A CA 1.607 53.638 52.037 -0.010 0.000 0.679 16 A CB -1.184 17.810 19.000 -0.010 0.000 0.795 16 A HN 0.780 nan 8.150 nan 0.000 0.458 17 S N -0.310 115.387 115.700 -0.004 0.000 2.489 17 S HA 0.317 4.786 4.470 -0.000 0.000 0.228 17 S C 1.109 175.710 174.600 0.001 0.000 0.995 17 S CA 0.354 58.553 58.200 -0.001 0.000 0.934 17 S CB -0.275 62.930 63.200 0.008 0.000 0.771 17 S HN 0.732 nan 8.310 nan 0.000 0.522 18 A N 1.962 124.783 122.820 0.003 0.000 2.425 18 A HA 0.480 4.800 4.320 -0.000 0.000 0.249 18 A C 0.255 177.823 177.584 -0.026 0.000 1.084 18 A CA -0.048 51.997 52.037 0.013 0.000 0.781 18 A CB 0.167 19.181 19.000 0.024 0.000 1.019 18 A HN 0.230 nan 8.150 nan 0.000 0.490 19 T N 2.051 116.586 114.554 -0.033 0.000 2.797 19 T HA 0.411 4.761 4.350 -0.000 0.000 0.279 19 T C 0.040 174.712 174.700 -0.047 0.000 0.991 19 T CA -0.528 61.480 62.100 -0.155 0.000 0.979 19 T CB 1.220 69.743 68.868 -0.576 0.000 0.943 19 T HN 0.469 nan 8.240 nan 0.000 0.444 20 V N 5.877 125.756 119.914 -0.059 0.000 2.539 20 V HA 0.051 4.171 4.120 -0.000 0.000 0.300 20 V C -1.867 174.271 176.094 0.073 0.000 1.019 20 V CA -1.039 61.263 62.300 0.003 0.000 1.160 20 V CB -0.576 31.239 31.823 -0.012 0.000 0.901 20 V HN 0.732 nan 8.190 nan 0.000 0.481 21 P HA 0.110 nan 4.420 nan 0.000 0.265 21 P C -0.125 177.338 177.300 0.271 0.000 1.187 21 P CA 0.392 63.631 63.100 0.231 0.000 0.766 21 P CB 0.283 32.028 31.700 0.074 0.000 0.820 22 T N 0.153 114.915 114.554 0.347 0.000 2.861 22 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 22 T C -0.474 174.320 174.700 0.156 0.000 1.003 22 T CA -1.216 61.039 62.100 0.258 0.000 0.977 22 T CB 1.258 70.270 68.868 0.241 0.000 0.996 22 T HN 0.053 nan 8.240 nan 0.000 0.448 23 K N 1.851 122.272 120.400 0.034 0.000 2.339 23 K HA 0.258 4.577 4.320 -0.000 0.000 0.286 23 K C 1.606 178.170 176.600 -0.060 0.000 1.050 23 K CA -0.119 56.080 56.287 -0.147 0.000 0.956 23 K CB 1.071 33.408 32.500 -0.272 0.000 0.990 23 K HN 0.960 nan 8.250 nan 0.000 0.475 24 G N 1.658 110.415 108.800 -0.072 0.000 2.501 24 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 24 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 24 G C 0.179 175.057 174.900 -0.037 0.000 1.114 24 G CA 0.780 45.856 45.100 -0.040 0.000 0.757 24 G HN 0.651 nan 8.290 nan 0.000 0.559 25 S N -3.515 112.150 115.700 -0.057 0.000 2.608 25 S HA 0.543 5.013 4.470 -0.000 0.000 0.285 25 S C 0.651 175.212 174.600 -0.065 0.000 1.108 25 S CA 0.273 58.445 58.200 -0.046 0.000 0.858 25 S CB 0.972 64.147 63.200 -0.042 0.000 1.077 25 S HN 0.901 nan 8.310 nan 0.000 0.450 26 A N 1.571 124.362 122.820 -0.049 0.000 2.054 26 A HA -0.038 4.282 4.320 -0.000 0.000 0.223 26 A C 1.663 179.207 177.584 -0.067 0.000 1.169 26 A CA 2.386 54.391 52.037 -0.052 0.000 0.655 26 A CB -1.205 17.777 19.000 -0.030 0.000 0.812 26 A HN 1.104 nan 8.150 nan 0.000 0.462 27 T N -0.623 113.891 114.554 -0.066 0.000 3.054 27 T HA 0.518 4.867 4.350 -0.000 0.000 0.255 27 T C 0.765 175.414 174.700 -0.086 0.000 1.035 27 T CA 0.262 62.323 62.100 -0.066 0.000 0.941 27 T CB -0.048 68.792 68.868 -0.046 0.000 1.026 27 T HN 0.625 nan 8.240 nan 0.000 0.533 28 A N 1.051 123.803 122.820 -0.113 0.000 2.466 28 A HA 0.655 4.974 4.320 -0.000 0.000 0.238 28 A C 1.813 179.296 177.584 -0.168 0.000 1.074 28 A CA 0.227 52.184 52.037 -0.134 0.000 0.774 28 A CB 0.005 18.911 19.000 -0.156 0.000 1.015 28 A HN 0.382 nan 8.150 nan 0.000 0.498 29 A N 1.814 124.552 122.820 -0.137 0.000 1.929 29 A HA 0.406 4.725 4.320 -0.000 0.000 0.216 29 A C 1.245 178.723 177.584 -0.177 0.000 1.176 29 A CA 1.689 53.651 52.037 -0.125 0.000 0.628 29 A CB -0.528 18.424 19.000 -0.079 0.000 0.816 29 A HN 1.763 nan 8.150 nan 0.000 0.444 30 G N -2.851 105.816 108.800 -0.222 0.000 2.680 30 G HA2 0.533 4.492 3.960 -0.000 0.000 0.290 30 G HA3 0.533 4.492 3.960 -0.000 0.000 0.290 30 G C -1.379 173.309 174.900 -0.354 0.000 1.355 30 G CA -0.685 44.283 45.100 -0.220 0.000 0.903 30 G HN 0.074 nan 8.290 nan 0.000 0.474 31 Y N 0.650 120.906 120.300 -0.075 0.000 2.320 31 Y HA 0.296 4.846 4.550 -0.000 0.000 0.334 31 Y C 0.371 176.238 175.900 -0.055 0.000 1.055 31 Y CA -0.817 57.249 58.100 -0.056 0.000 1.143 31 Y CB 1.120 39.532 38.460 -0.080 0.000 1.193 31 Y HN 0.267 nan 8.280 nan 0.000 0.477 32 D N 3.268 123.712 120.400 0.074 0.000 2.424 32 D HA 0.111 4.751 4.640 -0.000 0.000 0.244 32 D C -0.295 175.979 176.300 -0.042 0.000 1.134 32 D CA 0.327 54.279 54.000 -0.080 0.000 0.881 32 D CB 1.034 41.692 40.800 -0.238 0.000 1.191 32 D HN 0.231 nan 8.370 nan 0.000 0.445 33 I N 3.104 123.609 120.570 -0.108 0.000 2.339 33 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 33 I C -0.203 175.856 176.117 -0.097 0.000 0.994 33 I CA -0.734 60.578 61.300 0.020 0.000 1.191 33 I CB -0.004 38.037 38.000 0.068 0.000 1.343 33 I HN 0.188 nan 8.210 nan 0.000 0.458 34 Y N 3.849 124.188 120.300 0.065 0.000 2.323 34 Y HA 0.585 5.135 4.550 -0.000 0.000 0.331 34 Y C 0.911 176.840 175.900 0.049 0.000 1.092 34 Y CA -0.832 57.299 58.100 0.053 0.000 1.150 34 Y CB 1.305 39.791 38.460 0.043 0.000 1.200 34 Y HN 0.652 nan 8.280 nan 0.000 0.472 35 A N 1.310 124.235 122.820 0.174 0.000 2.462 35 A HA 0.266 4.586 4.320 -0.000 0.000 0.243 35 A C 0.941 178.590 177.584 0.109 0.000 1.076 35 A CA 0.217 52.321 52.037 0.110 0.000 0.773 35 A CB 0.038 19.077 19.000 0.065 0.000 1.010 35 A HN 0.919 nan 8.150 nan 0.000 0.493 36 S N 1.026 116.772 115.700 0.077 0.000 2.502 36 S HA 0.206 4.676 4.470 -0.000 0.000 0.215 36 S C 0.504 175.124 174.600 0.033 0.000 1.009 36 S CA 0.044 58.276 58.200 0.054 0.000 0.908 36 S CB 0.069 63.297 63.200 0.047 0.000 0.801 36 S HN 0.769 nan 8.310 nan 0.000 0.505 37 Q N 0.813 120.630 119.800 0.028 0.000 2.421 37 Q HA 0.421 4.761 4.340 -0.000 0.000 0.280 37 Q C -1.855 174.147 176.000 0.004 0.000 1.085 37 Q CA -0.982 54.829 55.803 0.013 0.000 0.807 37 Q CB 1.436 30.181 28.738 0.011 0.000 1.405 37 Q HN 0.132 nan 8.270 nan 0.000 0.419 38 D N 1.059 121.455 120.400 -0.008 0.000 2.414 38 D HA 0.373 5.013 4.640 -0.000 0.000 0.242 38 D C -0.753 175.532 176.300 -0.026 0.000 1.129 38 D CA 0.463 54.448 54.000 -0.025 0.000 0.885 38 D CB 0.646 41.429 40.800 -0.028 0.000 1.198 38 D HN 0.236 nan 8.370 nan 0.000 0.437 39 I N 0.143 120.687 120.570 -0.044 0.000 2.908 39 I HA 0.190 4.360 4.170 -0.000 0.000 0.300 39 I C -1.112 174.972 176.117 -0.055 0.000 1.385 39 I CA -0.211 61.069 61.300 -0.034 0.000 1.004 39 I CB 2.418 40.411 38.000 -0.013 0.000 1.309 39 I HN 0.158 nan 8.210 nan 0.000 0.449 40 T N 6.503 121.040 114.554 -0.028 0.000 2.797 40 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 40 T C -0.532 174.184 174.700 0.028 0.000 0.991 40 T CA -0.316 61.771 62.100 -0.022 0.000 0.979 40 T CB 0.879 69.738 68.868 -0.015 0.000 0.943 40 T HN 0.229 nan 8.240 nan 0.000 0.444 41 I N 5.875 126.494 120.570 0.081 0.000 2.291 41 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 41 I C -2.213 173.969 176.117 0.109 0.000 1.064 41 I CA -3.586 57.784 61.300 0.117 0.000 1.269 41 I CB 0.195 38.313 38.000 0.197 0.000 1.418 41 I HN 0.258 nan 8.210 nan 0.000 0.485 42 P HA 0.093 nan 4.420 nan 0.000 0.269 42 P C -0.034 177.304 177.300 0.065 0.000 1.209 42 P CA -0.344 62.793 63.100 0.061 0.000 0.776 42 P CB 0.572 32.297 31.700 0.042 0.000 0.876 43 A N 4.570 127.426 122.820 0.060 0.000 2.616 43 A HA -0.004 4.316 4.320 -0.000 0.000 0.234 43 A C 1.172 178.772 177.584 0.026 0.000 1.024 43 A CA 0.465 52.530 52.037 0.047 0.000 0.758 43 A CB -0.920 18.105 19.000 0.040 0.000 0.939 43 A HN 0.699 nan 8.150 nan 0.000 0.510 44 M N -0.537 119.068 119.600 0.008 0.000 2.703 44 M HA -0.209 4.270 4.480 -0.000 0.000 0.186 44 M C 0.598 176.878 176.300 -0.034 0.000 0.582 44 M CA 1.482 56.766 55.300 -0.027 0.000 0.578 44 M CB -2.559 30.032 32.600 -0.014 0.000 2.115 44 M HN 1.261 nan 8.290 nan 0.000 0.611 45 G N -0.577 108.224 108.800 0.001 0.000 3.222 45 G HA2 0.695 4.655 3.960 -0.000 0.000 0.263 45 G HA3 0.695 4.655 3.960 -0.000 0.000 0.263 45 G C -1.112 173.854 174.900 0.110 0.000 1.312 45 G CA -0.252 44.872 45.100 0.040 0.000 0.934 45 G HN 0.303 nan 8.290 nan 0.000 0.577 46 Q N -1.169 118.705 119.800 0.123 0.000 2.389 46 Q HA 0.622 4.962 4.340 -0.000 0.000 0.277 46 Q C -0.719 175.316 176.000 0.058 0.000 1.082 46 Q CA -0.799 55.093 55.803 0.149 0.000 0.810 46 Q CB 2.157 31.043 28.738 0.246 0.000 1.374 46 Q HN 0.964 nan 8.270 nan 0.000 0.422 47 G N 1.663 110.466 108.800 0.006 0.000 2.727 47 G HA2 0.643 4.603 3.960 -0.000 0.000 0.289 47 G HA3 0.643 4.603 3.960 -0.000 0.000 0.289 47 G C -1.846 173.029 174.900 -0.041 0.000 1.418 47 G CA -0.806 44.293 45.100 -0.002 0.000 0.818 47 G HN 0.616 nan 8.290 nan 0.000 0.486 48 M N 0.905 120.493 119.600 -0.021 0.000 2.327 48 M HA 0.616 5.095 4.480 -0.000 0.000 0.298 48 M C -1.516 174.782 176.300 -0.004 0.000 1.065 48 M CA -0.709 54.575 55.300 -0.027 0.000 0.916 48 M CB 2.150 34.737 32.600 -0.021 0.000 1.630 48 M HN 0.262 nan 8.290 nan 0.000 0.442 49 V N 3.543 123.458 119.914 0.001 0.000 2.370 49 V HA 0.386 4.506 4.120 -0.000 0.000 0.279 49 V C 0.145 176.256 176.094 0.028 0.000 1.029 49 V CA -0.647 61.665 62.300 0.020 0.000 0.870 49 V CB 1.258 33.101 31.823 0.034 0.000 0.984 49 V HN 0.960 nan 8.190 nan 0.000 0.451 50 S N 3.217 118.935 115.700 0.029 0.000 2.572 50 S HA 0.192 4.661 4.470 -0.000 0.000 0.279 50 S C 1.261 175.895 174.600 0.056 0.000 1.341 50 S CA 0.234 58.457 58.200 0.038 0.000 1.043 50 S CB 1.084 64.302 63.200 0.029 0.000 0.887 50 S HN 1.027 nan 8.310 nan 0.000 0.516 51 T N -2.112 112.482 114.554 0.068 0.000 2.955 51 T HA 0.180 4.529 4.350 -0.000 0.000 0.251 51 T C -0.125 174.623 174.700 0.079 0.000 1.002 51 T CA -0.015 62.142 62.100 0.095 0.000 0.970 51 T CB -0.178 68.767 68.868 0.128 0.000 1.091 51 T HN 0.481 nan 8.240 nan 0.000 0.495 52 D N 1.742 122.175 120.400 0.054 0.000 2.751 52 D HA -0.128 4.512 4.640 -0.000 0.000 0.233 52 D C -0.060 176.267 176.300 0.045 0.000 1.149 52 D CA 1.141 55.164 54.000 0.037 0.000 0.682 52 D CB -1.727 39.090 40.800 0.028 0.000 1.068 52 D HN 0.900 nan 8.370 nan 0.000 0.429 53 I N -4.315 116.294 120.570 0.063 0.000 2.730 53 I HA 0.698 4.867 4.170 -0.000 0.000 0.298 53 I C -0.399 175.740 176.117 0.036 0.000 1.089 53 I CA -0.729 60.621 61.300 0.084 0.000 1.041 53 I CB 2.609 40.712 38.000 0.172 0.000 1.235 53 I HN -0.201 nan 8.210 nan 0.000 0.423 54 S N 3.762 119.472 115.700 0.016 0.000 2.568 54 S HA 0.875 5.345 4.470 -0.000 0.000 0.293 54 S C -0.956 173.656 174.600 0.020 0.000 1.089 54 S CA -0.551 57.586 58.200 -0.104 0.000 0.945 54 S CB 1.766 64.883 63.200 -0.138 0.000 1.077 54 S HN 0.656 nan 8.310 nan 0.000 0.485 55 F N -1.321 118.642 119.950 0.022 0.000 2.645 55 F HA 0.717 5.243 4.527 -0.000 0.000 0.310 55 F C -0.681 175.131 175.800 0.020 0.000 1.102 55 F CA -0.901 57.102 58.000 0.006 0.000 0.952 55 F CB 1.179 40.172 39.000 -0.012 0.000 1.326 55 F HN 0.296 nan 8.300 nan 0.000 0.456 56 T N 2.997 117.707 114.554 0.261 0.000 2.788 56 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 56 T C -0.034 174.778 174.700 0.186 0.000 1.009 56 T CA -0.677 61.536 62.100 0.187 0.000 0.949 56 T CB 0.872 69.793 68.868 0.089 0.000 0.946 56 T HN 0.780 nan 8.240 nan 0.000 0.453 57 V N 2.926 122.971 119.914 0.219 0.000 3.051 57 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 57 V C -2.528 173.604 176.094 0.064 0.000 1.083 57 V CA -2.110 60.255 62.300 0.109 0.000 1.104 57 V CB -0.221 31.679 31.823 0.128 0.000 1.027 57 V HN 0.480 nan 8.190 nan 0.000 0.483 58 P HA 0.239 nan 4.420 nan 0.000 0.272 58 P C -0.415 176.909 177.300 0.040 0.000 1.230 58 P CA -0.331 62.784 63.100 0.025 0.000 0.788 58 P CB 0.379 32.084 31.700 0.010 0.000 0.949 59 V N 1.621 121.557 119.914 0.037 0.000 2.599 59 V HA 0.278 4.397 4.120 -0.000 0.000 0.300 59 V C 1.657 177.776 176.094 0.043 0.000 1.034 59 V CA 1.710 64.035 62.300 0.042 0.000 1.115 59 V CB -0.615 31.228 31.823 0.033 0.000 0.934 59 V HN 1.039 nan 8.190 nan 0.000 0.485 60 G N 3.367 112.200 108.800 0.054 0.000 2.157 60 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.239 60 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.239 60 G C 0.223 175.164 174.900 0.067 0.000 0.982 60 G CA 0.297 45.430 45.100 0.055 0.000 0.650 60 G HN 1.302 nan 8.290 nan 0.000 0.527 61 T N -1.843 112.757 114.554 0.076 0.000 2.907 61 T HA 0.777 5.127 4.350 -0.000 0.000 0.290 61 T C -0.401 174.400 174.700 0.168 0.000 1.066 61 T CA -0.279 61.864 62.100 0.072 0.000 1.012 61 T CB 2.590 71.457 68.868 -0.001 0.000 1.184 61 T HN 1.508 nan 8.240 nan 0.000 0.522 62 Y N -0.910 119.423 120.300 0.056 0.000 2.598 62 Y HA 0.840 5.390 4.550 -0.001 0.000 0.340 62 Y C -0.121 175.833 175.900 0.091 0.000 1.038 62 Y CA -1.612 56.533 58.100 0.076 0.000 1.100 62 Y CB 1.024 39.519 38.460 0.059 0.000 1.281 62 Y HN 0.973 nan 8.280 nan 0.000 0.488 63 G N 2.288 111.145 108.800 0.094 0.000 2.347 63 G HA2 0.469 4.428 3.960 -0.000 0.000 0.314 63 G HA3 0.469 4.428 3.960 -0.000 0.000 0.314 63 G C -1.248 173.698 174.900 0.077 0.000 1.126 63 G CA -1.082 44.036 45.100 0.031 0.000 0.929 63 G HN 0.834 nan 8.290 nan 0.000 0.441 64 R N 3.033 123.461 120.500 -0.120 0.000 2.312 64 R HA 0.396 4.735 4.340 -0.000 0.000 0.311 64 R C -0.072 176.282 176.300 0.090 0.000 1.004 64 R CA -0.718 55.431 56.100 0.080 0.000 0.902 64 R CB 0.681 30.983 30.300 0.002 0.000 1.073 64 R HN 0.437 nan 8.270 nan 0.000 0.457 65 I N 4.641 125.290 120.570 0.131 0.000 2.308 65 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 65 I C 0.126 176.283 176.117 0.067 0.000 1.078 65 I CA -0.094 61.266 61.300 0.100 0.000 1.292 65 I CB 1.049 39.108 38.000 0.098 0.000 1.423 65 I HN 0.644 nan 8.210 nan 0.000 0.493 66 A N 9.327 132.173 122.820 0.045 0.000 2.354 66 A HA 0.854 5.174 4.320 -0.000 0.000 0.321 66 A C -2.608 174.984 177.584 0.014 0.000 1.125 66 A CA -1.783 50.273 52.037 0.032 0.000 0.799 66 A CB 1.107 20.120 19.000 0.021 0.000 1.293 66 A HN 0.366 nan 8.150 nan 0.000 0.452 67 P HA 0.172 nan 4.420 nan 0.000 0.271 67 P C -0.751 176.537 177.300 -0.019 0.000 1.216 67 P CA 0.029 63.126 63.100 -0.005 0.000 0.776 67 P CB 0.413 32.112 31.700 -0.002 0.000 0.881 68 R N 1.590 122.072 120.500 -0.030 0.000 2.491 68 R HA 0.170 4.510 4.340 -0.000 0.000 0.283 68 R C 1.454 177.729 176.300 -0.042 0.000 1.072 68 R CA -0.222 55.855 56.100 -0.038 0.000 1.048 68 R CB -0.023 30.252 30.300 -0.041 0.000 0.983 68 R HN 0.462 nan 8.270 nan 0.000 0.450 69 S N 1.973 117.650 115.700 -0.038 0.000 2.383 69 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 69 S C 1.982 176.556 174.600 -0.044 0.000 1.026 69 S CA 1.331 59.508 58.200 -0.038 0.000 0.981 69 S CB -0.107 63.073 63.200 -0.032 0.000 0.818 69 S HN 0.918 nan 8.310 nan 0.000 0.472 70 G N 2.227 111.003 108.800 -0.040 0.000 2.446 70 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.217 70 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.217 70 G C 1.302 176.165 174.900 -0.061 0.000 1.168 70 G CA 0.675 45.753 45.100 -0.037 0.000 0.771 70 G HN 0.439 nan 8.290 nan 0.000 0.551 71 L N 0.667 121.838 121.223 -0.087 0.000 2.079 71 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 71 L C 3.411 180.165 176.870 -0.193 0.000 1.081 71 L CA 1.053 55.782 54.840 -0.186 0.000 0.752 71 L CB -0.572 41.352 42.059 -0.224 0.000 0.896 71 L HN 0.335 nan 8.230 nan 0.000 0.433 72 A N -0.072 122.678 122.820 -0.116 0.000 1.858 72 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 72 A C 2.353 179.891 177.584 -0.078 0.000 1.190 72 A CA 1.780 53.764 52.037 -0.087 0.000 0.617 72 A CB -0.799 18.166 19.000 -0.059 0.000 0.827 72 A HN 0.167 nan 8.150 nan 0.000 0.443 73 V N 0.157 120.031 119.914 -0.066 0.000 2.270 73 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 73 V C 2.400 178.466 176.094 -0.047 0.000 1.043 73 V CA 2.472 64.742 62.300 -0.050 0.000 1.014 73 V CB -0.650 31.150 31.823 -0.038 0.000 0.645 73 V HN 0.586 nan 8.190 nan 0.000 0.447 74 K N -0.040 120.328 120.400 -0.054 0.000 2.262 74 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 74 K C 1.289 177.858 176.600 -0.052 0.000 1.049 74 K CA 0.899 57.163 56.287 -0.037 0.000 0.979 74 K CB 0.023 32.512 32.500 -0.019 0.000 0.773 74 K HN 0.437 nan 8.250 nan 0.000 0.474 75 N N -0.553 118.075 118.700 -0.121 0.000 2.166 75 N HA 0.048 4.787 4.740 -0.000 0.000 0.213 75 N C 0.478 175.899 175.510 -0.149 0.000 1.222 75 N CA 0.711 53.653 53.050 -0.181 0.000 0.900 75 N CB 1.824 40.022 38.487 -0.483 0.000 1.055 75 N HN 0.264 nan 8.380 nan 0.000 0.515 76 G N 1.665 110.411 108.800 -0.090 0.000 2.147 76 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 76 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 76 G C -0.144 174.790 174.900 0.056 0.000 1.005 76 G CA -0.214 44.890 45.100 0.007 0.000 0.713 76 G HN 0.192 nan 8.290 nan 0.000 0.515 77 I N 0.453 120.979 120.570 -0.074 0.000 2.371 77 I HA 0.469 4.638 4.170 -0.000 0.000 0.290 77 I C 0.416 176.556 176.117 0.037 0.000 1.028 77 I CA -0.466 60.794 61.300 -0.066 0.000 1.345 77 I CB 1.305 39.124 38.000 -0.302 0.000 1.407 77 I HN 0.311 nan 8.210 nan 0.000 0.501 78 Q N 4.970 124.864 119.800 0.158 0.000 2.353 78 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 78 Q C -0.358 175.710 176.000 0.115 0.000 1.045 78 Q CA -0.622 55.296 55.803 0.191 0.000 0.811 78 Q CB 1.649 30.631 28.738 0.407 0.000 1.305 78 Q HN 0.786 nan 8.270 nan 0.000 0.447 79 T N 0.339 114.926 114.554 0.055 0.000 2.918 79 T HA 0.731 5.081 4.350 -0.000 0.000 0.302 79 T C 0.468 175.165 174.700 -0.005 0.000 1.045 79 T CA -0.085 61.996 62.100 -0.032 0.000 1.114 79 T CB 1.123 69.988 68.868 -0.005 0.000 0.965 79 T HN 0.634 nan 8.240 nan 0.000 0.540 80 G N -0.159 108.514 108.800 -0.212 0.000 3.013 80 G HA2 0.730 4.690 3.960 -0.000 0.000 0.278 80 G HA3 0.730 4.690 3.960 -0.000 0.000 0.278 80 G C 0.394 175.274 174.900 -0.033 0.000 1.353 80 G CA -0.381 44.672 45.100 -0.078 0.000 1.043 80 G HN 1.449 nan 8.290 nan 0.000 0.523 81 A N -1.264 121.581 122.820 0.042 0.000 5.393 81 A HA 0.243 4.563 4.320 -0.000 0.000 0.342 81 A C 2.317 179.912 177.584 0.018 0.000 1.698 81 A CA 3.671 55.714 52.037 0.010 0.000 0.727 81 A CB -1.355 17.622 19.000 -0.038 0.000 1.446 81 A HN 2.947 nan 8.150 nan 0.000 0.408 82 G N -4.467 104.336 108.800 0.005 0.000 2.179 82 G HA2 0.101 4.060 3.960 -0.000 0.000 0.220 82 G HA3 0.101 4.060 3.960 -0.000 0.000 0.220 82 G C 0.311 175.284 174.900 0.123 0.000 0.990 82 G CA 0.685 45.820 45.100 0.058 0.000 0.646 82 G HN 1.968 nan 8.290 nan 0.000 0.517 83 V N 2.025 121.979 119.914 0.067 0.000 2.320 83 V HA 0.515 4.635 4.120 -0.000 0.000 0.265 83 V C 0.488 176.609 176.094 0.045 0.000 1.048 83 V CA -0.571 61.778 62.300 0.080 0.000 0.865 83 V CB 1.457 33.197 31.823 -0.138 0.000 1.043 83 V HN 0.290 nan 8.190 nan 0.000 0.474 84 V N 4.809 124.834 119.914 0.186 0.000 2.333 84 V HA 0.319 4.439 4.120 -0.000 0.000 0.274 84 V C 0.247 176.446 176.094 0.175 0.000 1.028 84 V CA -0.762 61.583 62.300 0.076 0.000 0.851 84 V CB 1.058 32.962 31.823 0.134 0.000 1.000 84 V HN 0.752 nan 8.190 nan 0.000 0.456 85 D N 3.285 123.734 120.400 0.081 0.000 2.357 85 D HA 0.083 4.723 4.640 -0.000 0.000 0.242 85 D C 1.173 177.574 176.300 0.169 0.000 1.153 85 D CA -0.277 53.800 54.000 0.127 0.000 0.918 85 D CB 1.461 42.304 40.800 0.072 0.000 1.181 85 D HN 0.440 nan 8.370 nan 0.000 0.435 86 R N 0.933 121.526 120.500 0.156 0.000 2.159 86 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 86 R C 0.916 177.283 176.300 0.113 0.000 1.131 86 R CA 1.508 57.692 56.100 0.141 0.000 0.982 86 R CB 0.123 30.490 30.300 0.112 0.000 0.868 86 R HN 0.441 nan 8.270 nan 0.000 0.453 87 D N -1.395 119.069 120.400 0.106 0.000 2.339 87 D HA -0.135 4.505 4.640 -0.000 0.000 0.217 87 D C -0.224 176.131 176.300 0.091 0.000 1.050 87 D CA -0.263 53.784 54.000 0.078 0.000 0.856 87 D CB -0.422 40.413 40.800 0.058 0.000 0.922 87 D HN 0.186 nan 8.370 nan 0.000 0.518 88 Y N 1.953 122.237 120.300 -0.027 0.000 2.359 88 Y HA 0.315 4.865 4.550 -0.000 0.000 0.334 88 Y C 1.320 177.162 175.900 -0.096 0.000 1.058 88 Y CA 0.218 58.279 58.100 -0.064 0.000 1.244 88 Y CB 1.288 39.695 38.460 -0.089 0.000 1.187 88 Y HN -0.033 nan 8.280 nan 0.000 0.510 89 T N 1.064 115.241 114.554 -0.628 0.000 3.003 89 T HA 0.344 4.693 4.350 -0.000 0.000 0.261 89 T C 0.924 175.220 174.700 -0.674 0.000 1.003 89 T CA 0.193 62.000 62.100 -0.487 0.000 0.917 89 T CB -0.319 68.391 68.868 -0.263 0.000 1.084 89 T HN 0.742 nan 8.240 nan 0.000 0.522 90 G N 1.025 109.075 108.800 -1.250 0.000 2.683 90 G HA2 0.334 4.294 3.960 -0.000 0.000 0.260 90 G HA3 0.334 4.294 3.960 -0.000 0.000 0.260 90 G C -0.438 174.193 174.900 -0.449 0.000 1.238 90 G CA -0.612 44.023 45.100 -0.774 0.000 0.934 90 G HN 0.518 nan 8.290 nan 0.000 0.534 91 E N -0.976 119.147 120.200 -0.128 0.000 2.360 91 E HA 0.170 4.520 4.350 -0.000 0.000 0.269 91 E C -0.316 176.346 176.600 0.103 0.000 1.022 91 E CA -0.476 55.910 56.400 -0.024 0.000 0.887 91 E CB 0.821 30.520 29.700 -0.000 0.000 0.990 91 E HN 0.054 nan 8.360 nan 0.000 0.426 92 V N 6.197 126.144 119.914 0.055 0.000 2.427 92 V HA 0.096 4.215 4.120 -0.000 0.000 0.268 92 V C 0.294 176.429 176.094 0.068 0.000 1.046 92 V CA -0.083 62.254 62.300 0.062 0.000 0.970 92 V CB 0.663 32.459 31.823 -0.046 0.000 1.001 92 V HN 0.534 nan 8.190 nan 0.000 0.476 93 K N 3.850 124.279 120.400 0.048 0.000 2.123 93 K HA 0.598 4.918 4.320 -0.000 0.000 0.259 93 K C -0.726 175.883 176.600 0.015 0.000 0.960 93 K CA -0.734 55.572 56.287 0.031 0.000 0.872 93 K CB 2.351 34.860 32.500 0.016 0.000 1.079 93 K HN 0.347 nan 8.250 nan 0.000 0.440 94 V N 2.631 122.553 119.914 0.013 0.000 2.333 94 V HA 0.133 4.252 4.120 -0.000 0.000 0.274 94 V C -0.027 176.032 176.094 -0.059 0.000 1.028 94 V CA -0.980 61.316 62.300 -0.007 0.000 0.851 94 V CB 1.388 33.224 31.823 0.020 0.000 1.000 94 V HN 0.391 nan 8.190 nan 0.000 0.456 95 V N 7.417 127.261 119.914 -0.118 0.000 2.470 95 V HA 0.293 4.412 4.120 -0.000 0.000 0.276 95 V C 0.107 175.991 176.094 -0.351 0.000 1.040 95 V CA 0.022 62.175 62.300 -0.244 0.000 1.008 95 V CB 0.723 32.363 31.823 -0.305 0.000 0.990 95 V HN 0.589 nan 8.190 nan 0.000 0.477 96 L N 5.746 126.764 121.223 -0.341 0.000 2.365 96 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 96 L C -0.759 175.895 176.870 -0.360 0.000 1.000 96 L CA -0.330 54.336 54.840 -0.290 0.000 0.819 96 L CB 1.905 43.929 42.059 -0.058 0.000 1.284 96 L HN 0.457 nan 8.230 nan 0.000 0.418 97 F N 1.300 121.255 119.950 0.008 0.000 2.450 97 F HA 0.384 4.910 4.527 -0.001 0.000 0.332 97 F C 0.406 176.167 175.800 -0.066 0.000 1.093 97 F CA -0.719 57.246 58.000 -0.058 0.000 1.003 97 F CB 1.531 40.471 39.000 -0.100 0.000 1.151 97 F HN 0.405 nan 8.300 nan 0.000 0.474 98 N N 1.604 120.351 118.700 0.078 0.000 2.518 98 N HA 0.199 4.938 4.740 -0.000 0.000 0.254 98 N C -0.184 175.292 175.510 -0.055 0.000 0.979 98 N CA -0.402 52.673 53.050 0.041 0.000 0.930 98 N CB 0.396 38.926 38.487 0.071 0.000 1.152 98 N HN 0.564 nan 8.380 nan 0.000 0.505 99 H N -0.201 118.893 119.070 0.040 0.000 2.551 99 H HA 0.108 4.663 4.556 -0.000 0.000 0.266 99 H C 0.881 176.214 175.328 0.008 0.000 0.964 99 H CA 0.357 56.415 56.048 0.017 0.000 1.180 99 H CB 0.417 30.181 29.762 0.004 0.000 1.408 99 H HN 0.562 nan 8.280 nan 0.000 0.563 100 S N 0.138 115.900 115.700 0.103 0.000 2.634 100 S HA 0.003 4.473 4.470 -0.000 0.000 0.261 100 S C 1.152 175.782 174.600 0.049 0.000 1.271 100 S CA -0.715 57.523 58.200 0.064 0.000 0.985 100 S CB 1.081 64.309 63.200 0.047 0.000 0.968 100 S HN 0.165 nan 8.310 nan 0.000 0.568 101 Q N 0.068 119.893 119.800 0.042 0.000 2.444 101 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 101 Q C -0.102 175.924 176.000 0.043 0.000 0.948 101 Q CA 0.600 56.424 55.803 0.036 0.000 0.946 101 Q CB -0.294 28.461 28.738 0.029 0.000 1.027 101 Q HN 0.568 nan 8.270 nan 0.000 0.513 102 R N 0.881 121.414 120.500 0.055 0.000 2.494 102 R HA 0.259 4.599 4.340 -0.000 0.000 0.305 102 R C -0.791 175.568 176.300 0.098 0.000 0.959 102 R CA -0.747 55.395 56.100 0.069 0.000 0.864 102 R CB 1.182 31.527 30.300 0.075 0.000 1.159 102 R HN -0.055 nan 8.270 nan 0.000 0.446 103 D N 2.116 122.571 120.400 0.091 0.000 2.455 103 D HA -0.057 4.582 4.640 -0.000 0.000 0.241 103 D C -0.811 175.594 176.300 0.173 0.000 1.138 103 D CA 0.613 54.677 54.000 0.107 0.000 0.877 103 D CB 0.467 41.304 40.800 0.062 0.000 1.187 103 D HN 0.311 nan 8.370 nan 0.000 0.451 104 F N 1.464 121.424 119.950 0.017 0.000 2.361 104 F HA 0.476 5.003 4.527 -0.000 0.000 0.364 104 F C -0.216 175.591 175.800 0.012 0.000 1.117 104 F CA -0.906 57.104 58.000 0.016 0.000 1.071 104 F CB 0.769 39.781 39.000 0.019 0.000 1.188 104 F HN 0.308 nan 8.300 nan 0.000 0.464 105 A N 7.838 130.385 122.820 -0.455 0.000 2.328 105 A HA 0.663 4.982 4.320 -0.000 0.000 0.284 105 A C -0.716 176.457 177.584 -0.685 0.000 1.160 105 A CA -0.435 51.347 52.037 -0.426 0.000 0.818 105 A CB 0.273 19.145 19.000 -0.214 0.000 1.087 105 A HN 0.805 nan 8.150 nan 0.000 0.504 106 I N 2.483 122.794 120.570 -0.432 0.000 2.509 106 I HA 0.380 4.549 4.170 -0.000 0.000 0.293 106 I C -0.456 175.562 176.117 -0.164 0.000 1.020 106 I CA -0.905 60.194 61.300 -0.335 0.000 1.088 106 I CB 2.189 40.062 38.000 -0.212 0.000 1.267 106 I HN 0.443 nan 8.210 nan 0.000 0.430 107 K N 4.842 125.177 120.400 -0.109 0.000 2.259 107 K HA 0.353 4.673 4.320 -0.000 0.000 0.252 107 K C -0.479 176.116 176.600 -0.009 0.000 0.936 107 K CA -0.996 55.261 56.287 -0.050 0.000 0.810 107 K CB 1.851 34.328 32.500 -0.039 0.000 1.143 107 K HN 0.449 nan 8.250 nan 0.000 0.427 108 K N 0.489 120.893 120.400 0.005 0.000 2.578 108 K HA -0.131 4.189 4.320 -0.000 0.000 0.279 108 K C 0.655 177.288 176.600 0.054 0.000 0.983 108 K CA 1.880 58.186 56.287 0.032 0.000 1.078 108 K CB -0.104 32.408 32.500 0.020 0.000 0.852 108 K HN 0.799 nan 8.250 nan 0.000 0.490 109 G N 3.107 111.969 108.800 0.104 0.000 2.199 109 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.254 109 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.254 109 G C -0.292 174.760 174.900 0.254 0.000 0.982 109 G CA 0.362 45.564 45.100 0.170 0.000 0.632 109 G HN 0.737 nan 8.290 nan 0.000 0.529 110 D N 0.561 121.045 120.400 0.141 0.000 2.341 110 D HA 0.458 5.098 4.640 -0.000 0.000 0.245 110 D C 1.025 177.345 176.300 0.033 0.000 1.106 110 D CA -0.071 53.981 54.000 0.087 0.000 0.905 110 D CB 0.471 41.287 40.800 0.027 0.000 1.202 110 D HN 0.372 nan 8.370 nan 0.000 0.426 111 R N 0.842 121.281 120.500 -0.102 0.000 2.265 111 R HA 0.245 4.585 4.340 -0.000 0.000 0.314 111 R C 0.852 177.110 176.300 -0.071 0.000 1.053 111 R CA -0.394 55.538 56.100 -0.279 0.000 0.931 111 R CB 1.026 31.086 30.300 -0.400 0.000 1.024 111 R HN 0.292 nan 8.270 nan 0.000 0.457 112 V N -1.124 118.767 119.914 -0.040 0.000 3.556 112 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 112 V C 0.330 176.437 176.094 0.021 0.000 1.422 112 V CA 0.469 62.801 62.300 0.054 0.000 1.038 112 V CB 0.290 32.164 31.823 0.085 0.000 0.850 112 V HN 0.732 nan 8.190 nan 0.000 0.437 113 A N 0.756 123.563 122.820 -0.022 0.000 2.540 113 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 113 A C -1.489 176.077 177.584 -0.030 0.000 1.083 113 A CA -0.322 51.708 52.037 -0.013 0.000 0.650 113 A CB 1.171 20.181 19.000 0.018 0.000 1.292 113 A HN 0.669 nan 8.150 nan 0.000 0.435 114 Q N -0.012 119.783 119.800 -0.008 0.000 2.397 114 Q HA 0.743 5.083 4.340 -0.000 0.000 0.275 114 Q C -1.739 174.277 176.000 0.028 0.000 1.090 114 Q CA -0.870 54.931 55.803 -0.002 0.000 0.809 114 Q CB 2.040 30.762 28.738 -0.027 0.000 1.362 114 Q HN 1.053 nan 8.270 nan 0.000 0.431 115 L N 3.184 124.438 121.223 0.052 0.000 2.272 115 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 115 L C -1.527 175.379 176.870 0.059 0.000 1.032 115 L CA -0.397 54.464 54.840 0.034 0.000 0.810 115 L CB 0.988 42.999 42.059 -0.081 0.000 1.205 115 L HN 0.743 nan 8.230 nan 0.000 0.422 116 I N 6.157 126.723 120.570 -0.008 0.000 2.362 116 I HA 0.259 4.428 4.170 -0.000 0.000 0.289 116 I C -0.393 175.655 176.117 -0.116 0.000 0.994 116 I CA -0.586 60.693 61.300 -0.035 0.000 1.158 116 I CB 1.563 39.527 38.000 -0.061 0.000 1.315 116 I HN 0.482 nan 8.210 nan 0.000 0.451 117 L N 6.899 128.086 121.223 -0.061 0.000 2.448 117 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 117 L C 0.304 177.069 176.870 -0.173 0.000 1.201 117 L CA -0.185 54.582 54.840 -0.121 0.000 1.036 117 L CB -0.650 41.386 42.059 -0.038 0.000 1.325 117 L HN 0.512 nan 8.230 nan 0.000 0.441 118 E N 3.591 123.565 120.200 -0.377 0.000 2.290 118 E HA 0.164 4.513 4.350 -0.000 0.000 0.277 118 E C -0.243 176.274 176.600 -0.139 0.000 1.035 118 E CA -0.252 55.962 56.400 -0.310 0.000 0.873 118 E CB 1.257 30.628 29.700 -0.548 0.000 1.029 118 E HN 0.377 nan 8.360 nan 0.000 0.419 119 K N 3.146 123.526 120.400 -0.032 0.000 2.298 119 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 119 K C 0.506 177.155 176.600 0.081 0.000 1.032 119 K CA -0.026 56.277 56.287 0.027 0.000 0.958 119 K CB 0.580 33.093 32.500 0.021 0.000 0.978 119 K HN 0.484 nan 8.250 nan 0.000 0.472 120 I N -2.254 118.378 120.570 0.103 0.000 3.191 120 I HA 0.388 4.557 4.170 -0.000 0.000 0.313 120 I C -0.814 175.349 176.117 0.077 0.000 1.193 120 I CA -1.409 59.963 61.300 0.120 0.000 0.968 120 I CB 1.811 39.925 38.000 0.190 0.000 1.262 120 I HN 0.096 nan 8.210 nan 0.000 0.456 121 V N 3.494 123.445 119.914 0.061 0.000 2.368 121 V HA 0.152 4.271 4.120 -0.000 0.000 0.266 121 V C 0.495 176.614 176.094 0.042 0.000 1.045 121 V CA -0.109 62.217 62.300 0.044 0.000 0.899 121 V CB 0.533 32.375 31.823 0.032 0.000 1.006 121 V HN 0.910 nan 8.190 nan 0.000 0.470 122 D N 3.034 123.460 120.400 0.043 0.000 2.369 122 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 122 D C 0.396 176.712 176.300 0.027 0.000 1.077 122 D CA 0.150 54.174 54.000 0.039 0.000 0.842 122 D CB 0.556 41.386 40.800 0.051 0.000 0.947 122 D HN 0.656 nan 8.370 nan 0.000 0.509 123 D N 0.566 120.980 120.400 0.024 0.000 2.819 123 D HA 0.266 4.906 4.640 -0.000 0.000 0.326 123 D C -0.001 176.308 176.300 0.015 0.000 1.408 123 D CA -0.688 53.323 54.000 0.019 0.000 0.811 123 D CB -0.030 40.782 40.800 0.020 0.000 1.148 123 D HN 0.120 nan 8.370 nan 0.000 0.457 124 A N 0.610 123.439 122.820 0.014 0.000 2.407 124 A HA 0.305 4.624 4.320 -0.000 0.000 0.248 124 A C 0.595 178.184 177.584 0.009 0.000 1.082 124 A CA -0.304 51.740 52.037 0.012 0.000 0.785 124 A CB 0.480 19.487 19.000 0.011 0.000 1.020 124 A HN 0.214 nan 8.150 nan 0.000 0.489 125 Q N 1.165 120.969 119.800 0.008 0.000 2.288 125 Q HA 0.283 4.623 4.340 -0.000 0.000 0.258 125 Q C -0.546 175.457 176.000 0.005 0.000 0.957 125 Q CA 0.239 56.045 55.803 0.006 0.000 0.919 125 Q CB 1.247 29.989 28.738 0.006 0.000 1.185 125 Q HN 0.634 nan 8.270 nan 0.000 0.408 126 I N 2.731 123.304 120.570 0.004 0.000 2.371 126 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 126 I C -0.239 175.879 176.117 0.002 0.000 1.028 126 I CA -0.504 60.798 61.300 0.003 0.000 1.345 126 I CB 1.041 39.042 38.000 0.001 0.000 1.407 126 I HN 0.159 nan 8.210 nan 0.000 0.501 127 V N 7.681 127.597 119.914 0.002 0.000 2.483 127 V HA 0.287 4.407 4.120 -0.000 0.000 0.297 127 V C -0.031 176.063 176.094 0.001 0.000 1.027 127 V CA -0.679 61.622 62.300 0.002 0.000 0.855 127 V CB 2.115 33.940 31.823 0.003 0.000 0.995 127 V HN 0.357 nan 8.190 nan 0.000 0.424 128 V N 6.349 126.264 119.914 0.001 0.000 2.432 128 V HA 0.584 4.704 4.120 -0.000 0.000 0.275 128 V C 0.048 176.142 176.094 0.001 0.000 1.043 128 V CA -0.212 62.088 62.300 0.001 0.000 0.925 128 V CB 1.640 33.463 31.823 0.000 0.000 0.985 128 V HN 0.754 nan 8.190 nan 0.000 0.466 129 V N 1.207 121.121 119.914 0.001 0.000 3.040 129 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 129 V C 0.408 176.502 176.094 0.000 0.000 1.115 129 V CA -0.655 61.645 62.300 0.001 0.000 0.998 129 V CB 2.073 33.897 31.823 0.001 0.000 1.042 129 V HN 0.550 nan 8.190 nan 0.000 0.433 130 D N 1.111 121.511 120.400 0.000 0.000 2.097 130 D HA 0.072 4.712 4.640 -0.000 0.000 0.197 130 D C 0.957 177.257 176.300 0.000 0.000 0.984 130 D CA 2.099 56.099 54.000 0.000 0.000 0.826 130 D CB 0.273 41.073 40.800 0.000 0.000 0.973 130 D HN 0.747 nan 8.370 nan 0.000 0.460 131 S N -1.096 114.604 115.700 0.000 0.000 2.540 131 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 131 S C 0.109 174.709 174.600 0.001 0.000 1.123 131 S CA -0.700 57.500 58.200 0.000 0.000 0.907 131 S CB 1.121 64.321 63.200 0.000 0.000 1.081 131 S HN -0.133 nan 8.310 nan 0.000 0.476 132 L N 3.435 124.659 121.223 0.001 0.000 2.270 132 L HA 0.363 4.703 4.340 -0.000 0.000 0.210 132 L C 1.994 178.865 176.870 0.001 0.000 1.104 132 L CA 2.151 56.992 54.840 0.001 0.000 0.804 132 L CB -0.831 41.228 42.059 0.001 0.000 0.937 132 L HN 0.937 nan 8.230 nan 0.000 0.450 133 E N 0.663 120.864 120.200 0.001 0.000 2.698 133 E HA 0.389 4.738 4.350 -0.000 0.000 0.242 133 E C 0.155 176.756 176.600 0.001 0.000 1.243 133 E CA -0.343 56.058 56.400 0.001 0.000 1.483 133 E CB -0.710 28.991 29.700 0.001 0.000 1.495 133 E HN 0.603 nan 8.360 nan 0.000 0.440 134 E N 0.000 120.201 120.200 0.001 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.401 56.400 0.001 0.000 0.976 134 E CB 0.000 29.701 29.700 0.001 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440