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 1vl0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KILITGANGQ LGREIQKQLK GKNVEVIPTD VQDLDITNVL AVNKFFNEKK DATA SEQUENCE PNVVINCAAH TAVDKCEEQY DLAYKINAIG PKNLAAAAYS VGAEIVQIST DATA SEQUENCE DYVFDGEAKE PITEFDEVNP QSAYGKTKLE GENFVKALNP KYYIVRTAWL DATA SEQUENCE YGDGNNFVKT XINLGKTHDE LKVVHDQVGT PTSTVDLARV VLKVIDEKNY DATA SEQUENCE GTFHCTCKGI CSWYDFAVEI FRLTGIDVKV TPCTTEEFPR PAKRPKYSVL DATA SEQUENCE RNYXLELTTG DITREWKESL KEYIDLLQ 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 0.000 176.609 176.600 0.015 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 3 I N 5.193 125.771 120.570 0.013 0.000 2.354 3 I HA 0.227 4.397 4.170 0.001 0.000 0.286 3 I C -0.358 175.769 176.117 0.017 0.000 1.007 3 I CA -1.115 60.198 61.300 0.021 0.000 1.167 3 I CB 1.329 39.338 38.000 0.016 0.000 1.320 3 I HN 0.409 nan 8.210 nan 0.000 0.458 4 L N 8.792 130.023 121.223 0.014 0.000 2.290 4 L HA 0.494 4.834 4.340 0.001 0.000 0.284 4 L C -0.574 176.307 176.870 0.018 0.000 1.078 4 L CA 0.334 55.177 54.840 0.004 0.000 0.815 4 L CB 0.511 42.529 42.059 -0.068 0.000 1.162 4 L HN 0.383 nan 8.230 nan 0.000 0.435 5 I N 4.539 125.116 120.570 0.011 0.000 2.378 5 I HA 0.381 4.551 4.170 0.001 0.000 0.291 5 I C 0.101 176.216 176.117 -0.004 0.000 0.992 5 I CA -0.490 60.819 61.300 0.015 0.000 1.154 5 I CB 1.756 39.765 38.000 0.016 0.000 1.315 5 I HN 0.702 nan 8.210 nan 0.000 0.448 6 T N 1.113 115.671 114.554 0.007 0.000 2.895 6 T HA 0.587 4.937 4.350 0.001 0.000 0.283 6 T C 0.810 175.516 174.700 0.010 0.000 1.014 6 T CA -0.197 61.898 62.100 -0.009 0.000 1.037 6 T CB 1.685 70.551 68.868 -0.003 0.000 1.006 6 T HN 1.054 nan 8.240 nan 0.000 0.468 7 G N 0.707 109.509 108.800 0.002 0.000 2.246 7 G HA2 -0.079 3.881 3.960 0.001 0.000 0.273 7 G HA3 -0.079 3.881 3.960 0.001 0.000 0.273 7 G C 0.896 175.805 174.900 0.016 0.000 1.055 7 G CA 0.065 45.173 45.100 0.013 0.000 0.851 7 G HN 1.472 nan 8.290 nan 0.000 0.500 8 A N -0.360 122.465 122.820 0.009 0.000 2.066 8 A HA 0.090 4.410 4.320 0.001 0.000 0.218 8 A C 1.957 179.552 177.584 0.018 0.000 1.157 8 A CA 1.891 53.937 52.037 0.014 0.000 0.670 8 A CB -0.190 18.816 19.000 0.010 0.000 0.804 8 A HN 0.661 nan 8.150 nan 0.000 0.453 9 N N -0.163 118.547 118.700 0.017 0.000 2.467 9 N HA 0.109 4.849 4.740 0.001 0.000 0.184 9 N C 0.961 176.487 175.510 0.026 0.000 1.106 9 N CA 0.727 53.789 53.050 0.020 0.000 0.892 9 N CB -0.158 38.338 38.487 0.015 0.000 0.969 9 N HN 0.363 nan 8.380 nan 0.000 0.454 10 G N -0.491 108.325 108.800 0.027 0.000 2.611 10 G HA2 0.013 3.973 3.960 0.001 0.000 0.273 10 G HA3 0.013 3.973 3.960 0.001 0.000 0.273 10 G C 0.532 175.457 174.900 0.042 0.000 1.305 10 G CA -0.291 44.830 45.100 0.034 0.000 1.010 10 G HN 0.295 nan 8.290 nan 0.000 0.509 11 Q N -1.191 118.638 119.800 0.048 0.000 2.002 11 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 11 Q C 2.516 178.539 176.000 0.038 0.000 0.988 11 Q CA 1.432 57.267 55.803 0.054 0.000 0.843 11 Q CB -0.320 28.451 28.738 0.055 0.000 0.908 11 Q HN 0.394 nan 8.270 nan 0.000 0.420 12 L N 0.604 121.845 121.223 0.029 0.000 2.072 12 L HA -0.001 4.340 4.340 0.001 0.000 0.205 12 L C 2.152 179.035 176.870 0.021 0.000 1.079 12 L CA 2.160 57.011 54.840 0.019 0.000 0.752 12 L CB -1.039 41.032 42.059 0.020 0.000 0.906 12 L HN 0.203 nan 8.230 nan 0.000 0.436 13 G N -0.570 108.245 108.800 0.026 0.000 2.469 13 G HA2 -0.313 3.648 3.960 0.001 0.000 0.219 13 G HA3 -0.313 3.648 3.960 0.001 0.000 0.219 13 G C 1.776 176.690 174.900 0.023 0.000 1.150 13 G CA 0.979 46.093 45.100 0.023 0.000 0.763 13 G HN 0.403 nan 8.290 nan 0.000 0.561 14 R N -0.139 120.379 120.500 0.029 0.000 2.081 14 R HA -0.031 4.309 4.340 0.001 0.000 0.235 14 R C 2.485 178.804 176.300 0.032 0.000 1.131 14 R CA 1.350 57.470 56.100 0.033 0.000 0.960 14 R CB -0.195 30.132 30.300 0.044 0.000 0.856 14 R HN 0.377 nan 8.270 nan 0.000 0.436 15 E N 1.090 121.309 120.200 0.031 0.000 2.107 15 E HA -0.086 4.264 4.350 0.001 0.000 0.191 15 E C 1.712 178.320 176.600 0.014 0.000 0.982 15 E CA 1.048 57.464 56.400 0.027 0.000 0.809 15 E CB -0.074 29.639 29.700 0.022 0.000 0.756 15 E HN 0.261 nan 8.360 nan 0.000 0.459 16 I N 0.468 121.043 120.570 0.008 0.000 2.226 16 I HA -0.301 3.869 4.170 0.001 0.000 0.245 16 I C 2.452 178.571 176.117 0.003 0.000 1.100 16 I CA 1.254 62.553 61.300 -0.001 0.000 1.374 16 I CB -0.331 37.667 38.000 -0.003 0.000 1.057 16 I HN 0.213 nan 8.210 nan 0.000 0.413 17 Q N 0.623 120.428 119.800 0.010 0.000 2.096 17 Q HA -0.292 4.048 4.340 0.001 0.000 0.204 17 Q C 2.235 178.241 176.000 0.011 0.000 0.982 17 Q CA 1.796 57.606 55.803 0.011 0.000 0.850 17 Q CB -0.201 28.546 28.738 0.015 0.000 0.901 17 Q HN 0.413 nan 8.270 nan 0.000 0.422 18 K N 0.858 121.267 120.400 0.015 0.000 2.026 18 K HA -0.192 4.128 4.320 0.001 0.000 0.208 18 K C 1.962 178.568 176.600 0.010 0.000 1.048 18 K CA 1.394 57.690 56.287 0.016 0.000 0.929 18 K CB 0.093 32.608 32.500 0.025 0.000 0.713 18 K HN 0.183 nan 8.250 nan 0.000 0.439 19 Q N 0.035 119.838 119.800 0.006 0.000 2.291 19 Q HA -0.053 4.287 4.340 0.001 0.000 0.205 19 Q C 1.800 177.797 176.000 -0.006 0.000 0.970 19 Q CA 0.804 56.606 55.803 -0.002 0.000 0.876 19 Q CB 0.165 28.898 28.738 -0.009 0.000 0.935 19 Q HN 0.365 nan 8.270 nan 0.000 0.455 20 L N -0.135 121.085 121.223 -0.005 0.000 2.529 20 L HA 0.018 4.359 4.340 0.001 0.000 0.223 20 L C 0.688 177.556 176.870 -0.002 0.000 1.113 20 L CA -0.090 54.746 54.840 -0.007 0.000 0.861 20 L CB 0.288 42.343 42.059 -0.007 0.000 1.012 20 L HN -0.189 nan 8.230 nan 0.000 0.461 21 K N 0.255 120.656 120.400 0.001 0.000 2.484 21 K HA 0.237 4.557 4.320 0.001 0.000 0.280 21 K C 1.180 177.780 176.600 0.001 0.000 1.013 21 K CA 0.751 57.039 56.287 0.003 0.000 1.029 21 K CB 0.335 32.839 32.500 0.006 0.000 0.902 21 K HN 0.573 nan 8.250 nan 0.000 0.481 22 G N 1.739 110.540 108.800 0.000 0.000 2.245 22 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 22 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 22 G C 0.218 175.117 174.900 -0.002 0.000 0.985 22 G CA 0.726 45.826 45.100 -0.001 0.000 0.625 22 G HN 0.556 nan 8.290 nan 0.000 0.536 23 K N 0.365 120.763 120.400 -0.004 0.000 2.149 23 K HA 0.561 4.881 4.320 0.001 0.000 0.245 23 K C 0.903 177.500 176.600 -0.005 0.000 1.024 23 K CA 0.598 56.882 56.287 -0.006 0.000 0.899 23 K CB 0.005 32.499 32.500 -0.009 0.000 1.038 23 K HN 0.637 nan 8.250 nan 0.000 0.496 24 N N 0.468 119.165 118.700 -0.005 0.000 3.303 24 N HA 0.379 5.120 4.740 0.001 0.000 0.304 24 N C -0.580 174.928 175.510 -0.003 0.000 1.302 24 N CA 0.067 53.115 53.050 -0.004 0.000 1.213 24 N CB -0.552 37.933 38.487 -0.003 0.000 1.481 24 N HN 0.360 nan 8.380 nan 0.000 0.546 25 V N -2.922 116.990 119.914 -0.003 0.000 2.888 25 V HA 0.594 4.715 4.120 0.001 0.000 0.309 25 V C -0.382 175.712 176.094 -0.001 0.000 1.114 25 V CA -1.220 61.079 62.300 -0.001 0.000 0.940 25 V CB 1.899 33.720 31.823 -0.003 0.000 1.021 25 V HN 0.459 nan 8.190 nan 0.000 0.426 26 E N 2.630 122.830 120.200 -0.000 0.000 2.089 26 E HA 0.566 4.917 4.350 0.001 0.000 0.284 26 E C -1.145 175.456 176.600 0.003 0.000 1.023 26 E CA -0.554 55.846 56.400 -0.001 0.000 0.819 26 E CB 1.659 31.356 29.700 -0.005 0.000 1.076 26 E HN 0.738 nan 8.360 nan 0.000 0.396 27 V N 6.697 126.614 119.914 0.005 0.000 2.439 27 V HA 0.290 4.410 4.120 0.001 0.000 0.282 27 V C 0.201 176.305 176.094 0.017 0.000 1.039 27 V CA -0.490 61.816 62.300 0.010 0.000 0.913 27 V CB 1.221 33.049 31.823 0.009 0.000 0.983 27 V HN 0.644 nan 8.190 nan 0.000 0.460 28 I N 7.512 128.098 120.570 0.026 0.000 2.460 28 I HA 0.333 4.503 4.170 0.001 0.000 0.277 28 I C -2.417 173.729 176.117 0.049 0.000 1.057 28 I CA -1.740 59.590 61.300 0.050 0.000 1.179 28 I CB 1.777 39.826 38.000 0.081 0.000 1.329 28 I HN 0.441 nan 8.210 nan 0.000 0.478 29 P HA 0.251 nan 4.420 nan 0.000 0.287 29 P C -0.541 176.771 177.300 0.021 0.000 1.281 29 P CA -0.128 62.986 63.100 0.023 0.000 0.781 29 P CB 1.349 33.061 31.700 0.021 0.000 0.903 30 T N -0.136 114.413 114.554 -0.009 0.000 2.900 30 T HA 0.546 4.896 4.350 0.001 0.000 0.295 30 T C -0.938 173.741 174.700 -0.034 0.000 1.044 30 T CA -0.612 61.467 62.100 -0.034 0.000 0.995 30 T CB 2.264 71.051 68.868 -0.135 0.000 1.072 30 T HN 0.269 nan 8.240 nan 0.000 0.473 31 D N 0.349 120.733 120.400 -0.026 0.000 2.758 31 D HA 0.288 4.929 4.640 0.001 0.000 0.262 31 D C 1.375 177.658 176.300 -0.029 0.000 1.113 31 D CA -0.684 53.303 54.000 -0.022 0.000 1.114 31 D CB 2.578 43.374 40.800 -0.007 0.000 1.363 31 D HN 0.360 nan 8.370 nan 0.000 0.617 32 V N 1.220 121.121 119.914 -0.020 0.000 2.392 32 V HA -0.223 3.897 4.120 0.001 0.000 0.249 32 V C 2.261 178.347 176.094 -0.014 0.000 1.059 32 V CA 2.506 64.794 62.300 -0.020 0.000 1.051 32 V CB -0.493 31.320 31.823 -0.017 0.000 0.658 32 V HN 0.529 nan 8.190 nan 0.000 0.455 33 Q N -0.843 118.953 119.800 -0.006 0.000 2.291 33 Q HA -0.182 4.158 4.340 0.001 0.000 0.205 33 Q C 1.410 177.417 176.000 0.012 0.000 0.970 33 Q CA 2.071 57.876 55.803 0.004 0.000 0.876 33 Q CB -0.519 28.223 28.738 0.007 0.000 0.935 33 Q HN 0.716 nan 8.270 nan 0.000 0.455 34 D N 0.212 120.615 120.400 0.005 0.000 2.323 34 D HA 0.142 4.782 4.640 0.001 0.000 0.218 34 D C 0.109 176.406 176.300 -0.005 0.000 0.973 34 D CA 0.192 54.208 54.000 0.026 0.000 0.890 34 D CB 0.696 41.513 40.800 0.029 0.000 1.011 34 D HN 0.155 nan 8.370 nan 0.000 0.499 35 L N 1.562 122.736 121.223 -0.081 0.000 2.596 35 L HA 0.229 4.570 4.340 0.001 0.000 0.265 35 L C -1.724 175.091 176.870 -0.091 0.000 0.962 35 L CA -0.613 54.138 54.840 -0.149 0.000 0.891 35 L CB 2.112 43.904 42.059 -0.446 0.000 1.248 35 L HN -0.323 nan 8.230 nan 0.000 0.410 36 D N 4.865 125.239 120.400 -0.043 0.000 2.422 36 D HA 0.158 4.799 4.640 0.001 0.000 0.227 36 D C 1.536 177.825 176.300 -0.017 0.000 1.190 36 D CA -0.221 53.766 54.000 -0.021 0.000 0.905 36 D CB 0.626 41.424 40.800 -0.003 0.000 1.034 36 D HN 0.634 nan 8.370 nan 0.000 0.507 37 I N 1.302 121.860 120.570 -0.019 0.000 3.010 37 I HA -0.125 4.046 4.170 0.001 0.000 0.271 37 I C 1.331 177.445 176.117 -0.005 0.000 1.293 37 I CA 1.051 62.346 61.300 -0.007 0.000 1.452 37 I CB -0.506 37.496 38.000 0.003 0.000 1.082 37 I HN 0.251 nan 8.210 nan 0.000 0.484 38 T N -2.015 112.540 114.554 0.001 0.000 3.129 38 T HA 0.052 4.402 4.350 0.001 0.000 0.251 38 T C 0.826 175.523 174.700 -0.005 0.000 1.117 38 T CA -0.135 61.966 62.100 0.002 0.000 1.034 38 T CB -0.503 68.376 68.868 0.019 0.000 0.968 38 T HN 0.393 nan 8.240 nan 0.000 0.526 39 N N 1.386 120.086 118.700 -0.001 0.000 2.501 39 N HA 0.190 4.930 4.740 0.001 0.000 0.245 39 N C 0.922 176.434 175.510 0.003 0.000 0.974 39 N CA -0.188 52.864 53.050 0.004 0.000 0.941 39 N CB 1.871 40.367 38.487 0.015 0.000 1.122 39 N HN 0.042 nan 8.380 nan 0.000 0.507 40 V N 5.531 125.439 119.914 -0.010 0.000 2.358 40 V HA -0.140 3.981 4.120 0.001 0.000 0.246 40 V C 1.992 178.091 176.094 0.010 0.000 1.047 40 V CA 1.578 63.867 62.300 -0.018 0.000 1.035 40 V CB -0.233 31.566 31.823 -0.039 0.000 0.658 40 V HN 0.658 nan 8.190 nan 0.000 0.452 41 L N 0.119 121.353 121.223 0.019 0.000 2.093 41 L HA -0.048 4.292 4.340 0.001 0.000 0.208 41 L C 2.817 179.726 176.870 0.065 0.000 1.085 41 L CA 1.498 56.360 54.840 0.036 0.000 0.755 41 L CB -0.934 41.142 42.059 0.029 0.000 0.904 41 L HN 0.429 nan 8.230 nan 0.000 0.435 42 A N -0.188 122.672 122.820 0.068 0.000 1.902 42 A HA -0.130 4.190 4.320 0.001 0.000 0.217 42 A C 2.347 180.028 177.584 0.163 0.000 1.181 42 A CA 1.638 53.737 52.037 0.102 0.000 0.623 42 A CB -0.743 18.302 19.000 0.074 0.000 0.818 42 A HN 0.176 nan 8.150 nan 0.000 0.443 43 V N 1.007 120.999 119.914 0.131 0.000 2.307 43 V HA -0.252 3.869 4.120 0.001 0.000 0.245 43 V C 2.309 178.572 176.094 0.281 0.000 1.045 43 V CA 2.127 64.546 62.300 0.200 0.000 1.024 43 V CB -1.004 30.866 31.823 0.078 0.000 0.651 43 V HN 0.549 nan 8.190 nan 0.000 0.449 44 N N 0.328 119.114 118.700 0.144 0.000 2.069 44 N HA -0.198 4.542 4.740 0.001 0.000 0.191 44 N C 1.841 177.469 175.510 0.198 0.000 1.031 44 N CA 1.512 54.642 53.050 0.132 0.000 0.852 44 N CB -0.415 38.109 38.487 0.062 0.000 1.018 44 N HN 0.464 nan 8.380 nan 0.000 0.423 45 K N -0.061 120.445 120.400 0.177 0.000 2.057 45 K HA -0.122 4.198 4.320 0.001 0.000 0.207 45 K C 2.023 178.736 176.600 0.188 0.000 1.049 45 K CA 0.837 57.214 56.287 0.150 0.000 0.931 45 K CB -0.286 32.284 32.500 0.117 0.000 0.714 45 K HN 0.077 nan 8.250 nan 0.000 0.440 46 F N 0.740 120.763 119.950 0.122 0.000 2.102 46 F HA -0.200 4.328 4.527 0.000 0.000 0.298 46 F C 1.824 177.662 175.800 0.062 0.000 1.105 46 F CA 1.567 59.614 58.000 0.079 0.000 1.239 46 F CB -0.377 38.673 39.000 0.084 0.000 0.991 46 F HN -0.034 nan 8.300 nan 0.000 0.474 47 F N 0.806 120.935 119.950 0.297 0.000 2.171 47 F HA -0.208 4.319 4.527 0.001 0.000 0.300 47 F C 2.262 178.100 175.800 0.064 0.000 1.090 47 F CA 1.469 59.578 58.000 0.182 0.000 1.293 47 F CB -0.901 38.191 39.000 0.154 0.000 1.013 47 F HN -0.013 nan 8.300 nan 0.000 0.486 48 N N 0.128 118.966 118.700 0.230 0.000 2.244 48 N HA -0.128 4.612 4.740 0.001 0.000 0.183 48 N C 1.644 177.172 175.510 0.030 0.000 1.016 48 N CA 1.191 54.308 53.050 0.111 0.000 0.866 48 N CB -0.324 38.216 38.487 0.088 0.000 0.980 48 N HN 0.445 nan 8.380 nan 0.000 0.430 49 E N 0.271 120.457 120.200 -0.024 0.000 2.060 49 E HA 0.008 4.358 4.350 0.001 0.000 0.189 49 E C 1.463 177.971 176.600 -0.154 0.000 0.974 49 E CA 0.761 57.102 56.400 -0.098 0.000 0.808 49 E CB 0.144 29.759 29.700 -0.141 0.000 0.768 49 E HN 0.070 nan 8.360 nan 0.000 0.453 50 K N 0.776 121.027 120.400 -0.249 0.000 2.243 50 K HA 0.072 4.392 4.320 0.001 0.000 0.201 50 K C -0.118 176.401 176.600 -0.135 0.000 1.051 50 K CA 0.226 56.355 56.287 -0.263 0.000 0.970 50 K CB 0.216 32.439 32.500 -0.462 0.000 0.755 50 K HN -0.079 nan 8.250 nan 0.000 0.465 51 K N 1.332 121.689 120.400 -0.072 0.000 3.730 51 K HA -0.148 4.172 4.320 0.001 0.000 0.276 51 K C -2.503 174.091 176.600 -0.011 0.000 0.904 51 K CA 0.284 56.570 56.287 -0.000 0.000 0.741 51 K CB -1.576 30.927 32.500 0.005 0.000 1.542 51 K HN 0.261 nan 8.250 nan 0.000 0.446 52 P HA -0.004 nan 4.420 nan 0.000 0.272 52 P C -0.096 177.241 177.300 0.062 0.000 1.230 52 P CA 0.040 63.129 63.100 -0.018 0.000 0.788 52 P CB 0.505 32.150 31.700 -0.092 0.000 0.949 53 N N -0.868 117.871 118.700 0.065 0.000 2.409 53 N HA 0.084 4.824 4.740 0.001 0.000 0.174 53 N C -0.259 175.333 175.510 0.136 0.000 1.037 53 N CA 0.420 53.526 53.050 0.092 0.000 0.898 53 N CB 0.257 38.786 38.487 0.070 0.000 1.010 53 N HN 0.148 nan 8.380 nan 0.000 0.445 54 V N 0.373 120.366 119.914 0.131 0.000 2.888 54 V HA 0.372 4.492 4.120 0.001 0.000 0.309 54 V C -1.104 175.087 176.094 0.161 0.000 1.114 54 V CA -1.054 61.346 62.300 0.167 0.000 0.940 54 V CB 2.371 34.267 31.823 0.122 0.000 1.021 54 V HN -0.260 nan 8.190 nan 0.000 0.426 55 V N 5.798 125.848 119.914 0.227 0.000 2.459 55 V HA 0.649 4.769 4.120 0.001 0.000 0.295 55 V C -0.651 175.549 176.094 0.176 0.000 1.029 55 V CA -0.385 62.042 62.300 0.211 0.000 0.874 55 V CB 1.579 33.628 31.823 0.376 0.000 0.985 55 V HN 0.751 nan 8.190 nan 0.000 0.438 56 I N 6.146 126.786 120.570 0.116 0.000 2.355 56 I HA 0.416 4.586 4.170 0.001 0.000 0.288 56 I C -0.358 175.812 176.117 0.088 0.000 0.999 56 I CA -0.459 60.898 61.300 0.094 0.000 1.163 56 I CB 1.572 39.601 38.000 0.049 0.000 1.316 56 I HN 0.594 nan 8.210 nan 0.000 0.454 57 N N 5.682 124.444 118.700 0.102 0.000 2.527 57 N HA 0.248 4.988 4.740 0.001 0.000 0.236 57 N C -0.093 175.463 175.510 0.075 0.000 0.999 57 N CA -0.448 52.656 53.050 0.089 0.000 0.935 57 N CB 0.890 39.437 38.487 0.101 0.000 1.132 57 N HN 0.610 nan 8.380 nan 0.000 0.511 58 C N 1.942 121.278 119.300 0.059 0.000 3.038 58 C HA 0.521 4.981 4.460 0.001 0.000 0.279 58 C C 1.110 176.133 174.990 0.056 0.000 1.276 58 C CA -0.628 58.423 59.018 0.056 0.000 1.697 58 C CB -1.598 26.168 27.740 0.044 0.000 2.032 58 C HN 0.786 nan 8.230 nan 0.000 0.636 59 A N 1.272 124.123 122.820 0.052 0.000 2.401 59 A HA 0.720 5.040 4.320 0.001 0.000 0.259 59 A C 0.156 177.783 177.584 0.071 0.000 1.103 59 A CA 0.662 52.728 52.037 0.049 0.000 0.789 59 A CB 0.104 19.125 19.000 0.035 0.000 1.035 59 A HN 0.842 nan 8.150 nan 0.000 0.491 60 A N 1.444 124.314 122.820 0.083 0.000 2.597 60 A HA 0.543 4.864 4.320 0.001 0.000 0.292 60 A C -1.145 176.535 177.584 0.160 0.000 1.057 60 A CA -0.628 51.486 52.037 0.130 0.000 0.674 60 A CB 0.654 19.752 19.000 0.163 0.000 1.278 60 A HN 1.068 nan 8.150 nan 0.000 0.416 61 H N 2.133 121.253 119.070 0.084 0.000 2.908 61 H HA 0.416 4.972 4.556 0.000 0.000 0.269 61 H C 1.161 176.539 175.328 0.084 0.000 1.303 61 H CA 0.618 56.701 56.048 0.058 0.000 1.341 61 H CB 0.480 30.268 29.762 0.044 0.000 1.519 61 H HN 0.697 nan 8.280 nan 0.000 0.505 62 T N 0.643 115.325 114.554 0.214 0.000 3.086 62 T HA 0.296 4.646 4.350 0.001 0.000 0.250 62 T C 1.089 175.633 174.700 -0.260 0.000 1.074 62 T CA 0.057 62.093 62.100 -0.107 0.000 0.988 62 T CB 0.094 68.922 68.868 -0.067 0.000 0.988 62 T HN 0.539 nan 8.240 nan 0.000 0.530 63 A N 1.872 124.681 122.820 -0.018 0.000 2.541 63 A HA 0.479 4.799 4.320 0.001 0.000 0.293 63 A C 1.521 178.955 177.584 -0.250 0.000 1.307 63 A CA -0.369 51.615 52.037 -0.089 0.000 0.978 63 A CB -0.490 18.555 19.000 0.074 0.000 1.111 63 A HN 0.270 nan 8.150 nan 0.000 0.535 64 V N 2.424 122.105 119.914 -0.389 0.000 2.307 64 V HA -0.185 3.936 4.120 0.001 0.000 0.245 64 V C 2.057 178.003 176.094 -0.246 0.000 1.045 64 V CA 2.319 64.352 62.300 -0.446 0.000 1.024 64 V CB -0.550 30.951 31.823 -0.537 0.000 0.651 64 V HN 0.816 nan 8.190 nan 0.000 0.449 65 D N -0.282 120.013 120.400 -0.174 0.000 2.144 65 D HA -0.136 4.505 4.640 0.001 0.000 0.200 65 D C 2.219 178.455 176.300 -0.107 0.000 0.978 65 D CA 0.933 54.865 54.000 -0.113 0.000 0.833 65 D CB -0.196 40.555 40.800 -0.082 0.000 0.961 65 D HN 0.322 nan 8.370 nan 0.000 0.470 66 K N 0.493 120.834 120.400 -0.098 0.000 2.147 66 K HA -0.067 4.253 4.320 0.001 0.000 0.205 66 K C 2.229 178.743 176.600 -0.144 0.000 1.049 66 K CA 0.288 56.541 56.287 -0.056 0.000 0.936 66 K CB -0.302 32.232 32.500 0.056 0.000 0.722 66 K HN 0.195 nan 8.250 nan 0.000 0.446 67 C N 1.463 120.574 119.300 -0.314 0.000 2.411 67 C HA -0.065 4.395 4.460 0.001 0.000 0.279 67 C C 2.376 177.136 174.990 -0.384 0.000 1.288 67 C CA 0.548 59.294 59.018 -0.454 0.000 1.764 67 C CB -0.582 26.880 27.740 -0.465 0.000 1.974 67 C HN 0.460 nan 8.230 nan 0.000 0.498 68 E N 1.041 121.077 120.200 -0.273 0.000 2.110 68 E HA -0.195 4.156 4.350 0.001 0.000 0.193 68 E C 2.045 178.599 176.600 -0.076 0.000 0.988 68 E CA 1.644 57.919 56.400 -0.210 0.000 0.804 68 E CB -0.521 29.120 29.700 -0.097 0.000 0.745 68 E HN 0.891 nan 8.360 nan 0.000 0.458 69 E N 0.290 120.463 120.200 -0.045 0.000 2.340 69 E HA -0.058 4.292 4.350 0.001 0.000 0.194 69 E C 0.667 177.300 176.600 0.054 0.000 0.996 69 E CA 0.218 56.633 56.400 0.024 0.000 0.869 69 E CB 0.015 29.728 29.700 0.021 0.000 0.835 69 E HN 0.112 nan 8.360 nan 0.000 0.493 70 Q N 0.190 120.004 119.800 0.024 0.000 2.553 70 Q HA 0.137 4.477 4.340 0.001 0.000 0.395 70 Q C -0.354 175.699 176.000 0.089 0.000 0.971 70 Q CA -0.450 55.404 55.803 0.084 0.000 1.090 70 Q CB 0.289 29.116 28.738 0.148 0.000 1.328 70 Q HN 0.212 nan 8.270 nan 0.000 0.413 71 Y N 1.715 122.035 120.300 0.034 0.000 2.165 71 Y HA -0.272 4.278 4.550 0.001 0.000 0.286 71 Y C 1.544 177.525 175.900 0.135 0.000 1.155 71 Y CA 1.771 59.896 58.100 0.042 0.000 1.164 71 Y CB 0.355 38.863 38.460 0.080 0.000 0.978 71 Y HN 0.376 nan 8.280 nan 0.000 0.513 72 D N -0.563 120.045 120.400 0.346 0.000 2.097 72 D HA -0.180 4.461 4.640 0.001 0.000 0.195 72 D C 2.218 178.667 176.300 0.249 0.000 0.989 72 D CA 1.198 55.367 54.000 0.282 0.000 0.827 72 D CB -0.693 40.210 40.800 0.172 0.000 0.966 72 D HN 0.290 nan 8.370 nan 0.000 0.456 73 L N 0.816 122.163 121.223 0.207 0.000 2.046 73 L HA -0.037 4.303 4.340 0.001 0.000 0.208 73 L C 2.096 179.112 176.870 0.245 0.000 1.077 73 L CA 1.609 56.572 54.840 0.206 0.000 0.747 73 L CB -0.813 41.369 42.059 0.206 0.000 0.896 73 L HN -0.018 nan 8.230 nan 0.000 0.432 74 A N -1.392 121.535 122.820 0.177 0.000 1.883 74 A HA -0.267 4.054 4.320 0.001 0.000 0.217 74 A C 2.186 179.809 177.584 0.064 0.000 1.186 74 A CA 1.948 54.003 52.037 0.031 0.000 0.624 74 A CB -1.141 17.715 19.000 -0.240 0.000 0.822 74 A HN 0.515 nan 8.150 nan 0.000 0.444 75 Y N 0.341 120.730 120.300 0.149 0.000 2.181 75 Y HA -0.186 4.364 4.550 0.001 0.000 0.288 75 Y C 2.453 178.420 175.900 0.111 0.000 1.146 75 Y CA 1.881 60.066 58.100 0.142 0.000 1.164 75 Y CB -0.247 38.306 38.460 0.154 0.000 0.982 75 Y HN 0.290 nan 8.280 nan 0.000 0.515 76 K N -0.303 120.252 120.400 0.258 0.000 2.026 76 K HA -0.165 4.155 4.320 0.001 0.000 0.208 76 K C 1.966 178.638 176.600 0.122 0.000 1.048 76 K CA 1.887 58.268 56.287 0.156 0.000 0.929 76 K CB -0.314 32.258 32.500 0.119 0.000 0.713 76 K HN 0.306 nan 8.250 nan 0.000 0.439 77 I N 0.971 121.620 120.570 0.132 0.000 2.400 77 I HA -0.173 3.998 4.170 0.001 0.000 0.248 77 I C 1.516 177.693 176.117 0.100 0.000 1.109 77 I CA 0.769 62.132 61.300 0.106 0.000 1.425 77 I CB -0.143 37.931 38.000 0.124 0.000 1.094 77 I HN 0.117 nan 8.210 nan 0.000 0.425 78 N N 0.696 119.457 118.700 0.102 0.000 2.395 78 N HA 0.054 4.794 4.740 0.001 0.000 0.175 78 N C 1.437 176.999 175.510 0.086 0.000 1.029 78 N CA 1.204 54.288 53.050 0.057 0.000 0.897 78 N CB 0.287 38.754 38.487 -0.034 0.000 0.991 78 N HN 0.324 nan 8.380 nan 0.000 0.441 79 A N -0.038 122.882 122.820 0.167 0.000 1.995 79 A HA 0.237 4.557 4.320 0.001 0.000 0.200 79 A C 1.710 179.409 177.584 0.192 0.000 1.566 79 A CA 0.035 52.246 52.037 0.290 0.000 0.895 79 A CB 0.085 19.374 19.000 0.481 0.000 1.046 79 A HN -0.014 nan 8.150 nan 0.000 0.523 80 I N 0.969 121.598 120.570 0.099 0.000 2.353 80 I HA -0.084 4.086 4.170 0.001 0.000 0.248 80 I C 2.596 178.657 176.117 -0.094 0.000 1.119 80 I CA 1.431 62.677 61.300 -0.090 0.000 1.417 80 I CB -1.929 36.053 38.000 -0.030 0.000 1.078 80 I HN 0.326 nan 8.210 nan 0.000 0.421 81 G N 2.493 111.288 108.800 -0.009 0.000 2.545 81 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 81 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 81 G C -0.429 174.462 174.900 -0.015 0.000 1.218 81 G CA 0.785 45.882 45.100 -0.004 0.000 0.787 81 G HN 0.281 nan 8.290 nan 0.000 0.571 82 P HA -0.102 nan 4.420 nan 0.000 0.216 82 P C 1.765 179.048 177.300 -0.029 0.000 1.153 82 P CA 1.701 64.820 63.100 0.031 0.000 0.858 82 P CB -0.074 31.678 31.700 0.087 0.000 0.789 83 K N -0.453 119.863 120.400 -0.140 0.000 2.009 83 K HA -0.204 4.116 4.320 0.001 0.000 0.210 83 K C 1.794 178.250 176.600 -0.241 0.000 1.049 83 K CA 1.786 57.873 56.287 -0.333 0.000 0.929 83 K CB -0.494 31.460 32.500 -0.909 0.000 0.714 83 K HN -0.025 nan 8.250 nan 0.000 0.440 84 N N 1.026 119.601 118.700 -0.208 0.000 2.120 84 N HA -0.141 4.599 4.740 0.001 0.000 0.188 84 N C 1.941 177.331 175.510 -0.199 0.000 1.024 84 N CA 1.226 54.173 53.050 -0.170 0.000 0.852 84 N CB -0.305 38.113 38.487 -0.116 0.000 1.003 84 N HN 0.226 nan 8.380 nan 0.000 0.424 85 L N 0.435 121.568 121.223 -0.150 0.000 2.056 85 L HA -0.048 4.293 4.340 0.001 0.000 0.207 85 L C 2.408 179.141 176.870 -0.228 0.000 1.078 85 L CA 1.029 55.753 54.840 -0.193 0.000 0.749 85 L CB -0.511 41.561 42.059 0.022 0.000 0.901 85 L HN 0.102 nan 8.230 nan 0.000 0.433 86 A N 0.188 122.949 122.820 -0.097 0.000 1.877 86 A HA -0.175 4.146 4.320 0.001 0.000 0.216 86 A C 2.519 180.067 177.584 -0.059 0.000 1.186 86 A CA 1.874 53.891 52.037 -0.035 0.000 0.620 86 A CB -0.700 18.302 19.000 0.003 0.000 0.822 86 A HN 0.396 nan 8.150 nan 0.000 0.443 87 A N -0.385 122.369 122.820 -0.111 0.000 1.897 87 A HA 0.261 4.581 4.320 0.001 0.000 0.215 87 A C 2.494 180.024 177.584 -0.089 0.000 1.181 87 A CA 1.849 53.845 52.037 -0.069 0.000 0.620 87 A CB -0.952 17.990 19.000 -0.097 0.000 0.821 87 A HN 1.004 nan 8.150 nan 0.000 0.443 88 A N 0.039 122.681 122.820 -0.297 0.000 1.902 88 A HA 0.178 4.498 4.320 0.001 0.000 0.217 88 A C 2.510 179.801 177.584 -0.488 0.000 1.181 88 A CA 2.044 53.799 52.037 -0.470 0.000 0.623 88 A CB -1.078 17.394 19.000 -0.881 0.000 0.818 88 A HN 1.021 nan 8.150 nan 0.000 0.443 89 A N -1.142 121.335 122.820 -0.572 0.000 1.873 89 A HA -0.213 4.108 4.320 0.001 0.000 0.218 89 A C 2.147 179.783 177.584 0.086 0.000 1.193 89 A CA 1.875 53.895 52.037 -0.028 0.000 0.629 89 A CB -1.103 17.967 19.000 0.117 0.000 0.826 89 A HN 0.768 nan 8.150 nan 0.000 0.447 90 Y N 1.451 121.731 120.300 -0.034 0.000 2.139 90 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 90 Y C 2.731 178.635 175.900 0.007 0.000 1.179 90 Y CA 1.975 60.071 58.100 -0.006 0.000 1.161 90 Y CB -0.438 38.008 38.460 -0.023 0.000 0.970 90 Y HN 0.305 nan 8.280 nan 0.000 0.511 91 S N -0.789 114.918 115.700 0.011 0.000 2.419 91 S HA -0.146 4.324 4.470 0.001 0.000 0.233 91 S C 1.640 176.209 174.600 -0.052 0.000 1.016 91 S CA 1.417 59.598 58.200 -0.031 0.000 0.974 91 S CB -0.538 62.683 63.200 0.034 0.000 0.786 91 S HN 0.519 nan 8.310 nan 0.000 0.492 92 V N -2.347 117.570 119.914 0.006 0.000 3.319 92 V HA 0.658 4.779 4.120 0.001 0.000 0.317 92 V C 1.048 177.147 176.094 0.009 0.000 1.411 92 V CA 0.165 62.490 62.300 0.041 0.000 1.112 92 V CB -0.553 31.358 31.823 0.148 0.000 1.031 92 V HN 0.407 nan 8.190 nan 0.000 0.448 93 G N 0.264 109.022 108.800 -0.070 0.000 2.160 93 G HA2 -0.074 3.887 3.960 0.001 0.000 0.251 93 G HA3 -0.074 3.887 3.960 0.001 0.000 0.251 93 G C 0.339 175.263 174.900 0.040 0.000 1.008 93 G CA 0.386 45.447 45.100 -0.065 0.000 0.724 93 G HN 1.660 nan 8.290 nan 0.000 0.514 94 A N -0.459 122.426 122.820 0.108 0.000 2.302 94 A HA 0.732 5.053 4.320 0.001 0.000 0.285 94 A C 0.452 178.155 177.584 0.199 0.000 1.105 94 A CA -0.215 51.929 52.037 0.179 0.000 0.816 94 A CB 0.611 19.775 19.000 0.273 0.000 1.067 94 A HN 0.494 nan 8.150 nan 0.000 0.489 95 E N -0.166 120.178 120.200 0.240 0.000 2.349 95 E HA 0.461 4.811 4.350 0.001 0.000 0.262 95 E C -0.799 175.995 176.600 0.324 0.000 1.088 95 E CA -0.158 56.426 56.400 0.307 0.000 0.899 95 E CB 1.526 31.498 29.700 0.453 0.000 1.044 95 E HN 0.562 nan 8.360 nan 0.000 0.420 96 I N 1.152 121.933 120.570 0.352 0.000 2.533 96 I HA 0.266 4.437 4.170 0.001 0.000 0.290 96 I C -1.463 174.912 176.117 0.431 0.000 1.056 96 I CA -0.946 60.555 61.300 0.336 0.000 1.057 96 I CB 1.465 39.616 38.000 0.252 0.000 1.240 96 I HN 0.194 nan 8.210 nan 0.000 0.423 97 V N 6.540 126.659 119.914 0.342 0.000 2.394 97 V HA 0.413 4.533 4.120 0.001 0.000 0.282 97 V C -0.379 175.850 176.094 0.226 0.000 1.031 97 V CA -0.470 62.015 62.300 0.309 0.000 0.881 97 V CB 1.364 33.270 31.823 0.138 0.000 0.982 97 V HN 0.735 nan 8.190 nan 0.000 0.451 98 Q N 5.081 125.024 119.800 0.239 0.000 2.341 98 Q HA 0.470 4.811 4.340 0.001 0.000 0.268 98 Q C -1.056 175.040 176.000 0.160 0.000 1.013 98 Q CA -0.399 55.512 55.803 0.179 0.000 0.798 98 Q CB 1.262 30.103 28.738 0.171 0.000 1.253 98 Q HN 0.598 nan 8.270 nan 0.000 0.457 99 I N 2.639 123.283 120.570 0.123 0.000 2.395 99 I HA 0.371 4.541 4.170 0.001 0.000 0.289 99 I C 0.413 176.588 176.117 0.097 0.000 1.023 99 I CA 0.062 61.428 61.300 0.110 0.000 1.350 99 I CB 0.586 38.641 38.000 0.091 0.000 1.409 99 I HN 0.674 nan 8.210 nan 0.000 0.507 100 S N 3.972 119.732 115.700 0.100 0.000 3.081 100 S HA 0.702 5.172 4.470 0.001 0.000 0.316 100 S C -0.471 174.180 174.600 0.085 0.000 1.089 100 S CA -0.308 57.931 58.200 0.065 0.000 0.897 100 S CB 2.027 65.258 63.200 0.051 0.000 1.358 100 S HN 0.754 nan 8.310 nan 0.000 0.678 101 T N 0.032 114.623 114.554 0.061 0.000 2.894 101 T HA 0.321 4.672 4.350 0.001 0.000 0.309 101 T C -0.154 174.624 174.700 0.129 0.000 1.208 101 T CA -0.189 61.992 62.100 0.136 0.000 1.016 101 T CB 1.227 70.199 68.868 0.173 0.000 1.192 101 T HN 0.707 nan 8.240 nan 0.000 0.491 102 D N 1.937 122.461 120.400 0.207 0.000 2.309 102 D HA -0.131 4.509 4.640 0.001 0.000 0.212 102 D C 1.019 177.456 176.300 0.229 0.000 0.968 102 D CA 1.096 55.225 54.000 0.214 0.000 0.882 102 D CB -0.181 40.691 40.800 0.120 0.000 0.918 102 D HN 0.623 nan 8.370 nan 0.000 0.503 103 Y N 1.262 121.633 120.300 0.119 0.000 2.680 103 Y HA -0.050 4.500 4.550 0.000 0.000 0.303 103 Y C 2.455 178.328 175.900 -0.045 0.000 1.166 103 Y CA 0.516 58.677 58.100 0.101 0.000 1.344 103 Y CB -0.332 38.252 38.460 0.206 0.000 1.002 103 Y HN 0.032 nan 8.280 nan 0.000 0.537 104 V N -3.271 116.595 119.914 -0.079 0.000 2.913 104 V HA -0.114 4.006 4.120 0.001 0.000 0.260 104 V C 0.553 176.390 176.094 -0.429 0.000 1.098 104 V CA 0.702 62.810 62.300 -0.321 0.000 1.121 104 V CB -0.962 30.570 31.823 -0.485 0.000 0.714 104 V HN -0.028 nan 8.190 nan 0.000 0.487 105 F N 2.256 122.215 119.950 0.015 0.000 2.403 105 F HA 0.521 5.049 4.527 0.000 0.000 0.326 105 F C 1.296 177.089 175.800 -0.012 0.000 1.081 105 F CA -0.926 57.075 58.000 0.002 0.000 1.041 105 F CB 0.847 39.842 39.000 -0.008 0.000 1.234 105 F HN 0.078 nan 8.300 nan 0.000 0.503 106 D N -0.943 119.574 120.400 0.195 0.000 2.355 106 D HA 0.143 4.783 4.640 0.001 0.000 0.218 106 D C 1.640 177.981 176.300 0.069 0.000 1.004 106 D CA 0.755 54.813 54.000 0.097 0.000 0.880 106 D CB -0.082 40.765 40.800 0.077 0.000 0.911 106 D HN 0.783 nan 8.370 nan 0.000 0.528 107 G N 0.213 109.067 108.800 0.089 0.000 2.179 107 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 107 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 107 G C 0.863 175.803 174.900 0.067 0.000 0.977 107 G CA 0.260 45.401 45.100 0.070 0.000 0.641 107 G HN 0.327 nan 8.290 nan 0.000 0.533 108 E N 0.165 120.388 120.200 0.038 0.000 2.479 108 E HA 0.423 4.774 4.350 0.001 0.000 0.193 108 E C 1.670 178.228 176.600 -0.071 0.000 1.049 108 E CA 0.654 57.051 56.400 -0.005 0.000 0.870 108 E CB 0.221 29.921 29.700 -0.001 0.000 0.944 108 E HN 0.930 nan 8.360 nan 0.000 0.492 109 A N 1.110 123.878 122.820 -0.086 0.000 2.466 109 A HA 0.103 4.424 4.320 0.001 0.000 0.238 109 A C 0.856 178.091 177.584 -0.580 0.000 1.074 109 A CA 0.266 52.160 52.037 -0.238 0.000 0.774 109 A CB 0.412 19.303 19.000 -0.180 0.000 1.015 109 A HN -0.065 nan 8.150 nan 0.000 0.498 110 K N -0.412 119.622 120.400 -0.610 0.000 2.402 110 K HA 0.174 4.494 4.320 0.001 0.000 0.204 110 K C -0.234 175.923 176.600 -0.738 0.000 1.056 110 K CA 0.705 56.568 56.287 -0.707 0.000 1.069 110 K CB 0.581 32.876 32.500 -0.343 0.000 0.888 110 K HN 0.891 nan 8.250 nan 0.000 0.546 111 E N -1.339 118.491 120.200 -0.616 0.000 2.433 111 E HA 0.407 4.758 4.350 0.001 0.000 0.278 111 E C -2.903 173.678 176.600 -0.032 0.000 0.976 111 E CA -2.718 53.530 56.400 -0.253 0.000 0.793 111 E CB 1.058 30.660 29.700 -0.163 0.000 1.311 111 E HN -0.320 nan 8.360 nan 0.000 0.460 112 P HA -0.019 nan 4.420 nan 0.000 0.261 112 P C -0.769 176.495 177.300 -0.060 0.000 1.173 112 P CA 0.560 63.681 63.100 0.035 0.000 0.760 112 P CB 0.254 31.937 31.700 -0.028 0.000 0.783 113 I N 2.289 122.793 120.570 -0.110 0.000 2.365 113 I HA 0.229 4.399 4.170 0.001 0.000 0.291 113 I C 1.290 177.377 176.117 -0.050 0.000 1.004 113 I CA -0.310 60.856 61.300 -0.224 0.000 1.311 113 I CB 1.183 38.827 38.000 -0.595 0.000 1.401 113 I HN 0.330 nan 8.210 nan 0.000 0.491 114 T N 0.690 115.211 114.554 -0.056 0.000 2.897 114 T HA 0.299 4.650 4.350 0.001 0.000 0.278 114 T C 0.755 175.379 174.700 -0.127 0.000 0.981 114 T CA -0.602 61.475 62.100 -0.039 0.000 0.973 114 T CB 1.362 70.217 68.868 -0.022 0.000 1.092 114 T HN 0.550 nan 8.240 nan 0.000 0.543 115 E N -0.163 119.682 120.200 -0.592 0.000 2.409 115 E HA 0.106 4.456 4.350 0.001 0.000 0.198 115 E C 0.636 176.984 176.600 -0.421 0.000 1.024 115 E CA 0.853 56.835 56.400 -0.697 0.000 0.861 115 E CB -0.404 28.718 29.700 -0.962 0.000 0.788 115 E HN 0.682 nan 8.360 nan 0.000 0.521 116 F N 0.406 120.385 119.950 0.048 0.000 2.695 116 F HA 0.189 4.717 4.527 0.000 0.000 0.303 116 F C 0.477 176.327 175.800 0.083 0.000 1.091 116 F CA -0.397 57.641 58.000 0.063 0.000 1.300 116 F CB 0.150 39.189 39.000 0.066 0.000 1.071 116 F HN -0.204 nan 8.300 nan 0.000 0.578 117 D N 1.355 121.889 120.400 0.224 0.000 2.344 117 D HA 0.050 4.690 4.640 0.001 0.000 0.244 117 D C 0.371 176.853 176.300 0.304 0.000 1.134 117 D CA -0.148 53.968 54.000 0.194 0.000 0.930 117 D CB 0.663 41.489 40.800 0.043 0.000 1.175 117 D HN 0.366 nan 8.370 nan 0.000 0.437 118 E N -0.504 119.840 120.200 0.241 0.000 2.313 118 E HA 0.308 4.659 4.350 0.001 0.000 0.276 118 E C -0.144 176.628 176.600 0.287 0.000 1.031 118 E CA -0.921 55.610 56.400 0.218 0.000 0.857 118 E CB 1.033 30.807 29.700 0.123 0.000 1.040 118 E HN 0.184 nan 8.360 nan 0.000 0.408 119 V N 1.605 121.593 119.914 0.122 0.000 2.881 119 V HA 0.389 4.509 4.120 0.001 0.000 0.303 119 V C -0.158 175.937 176.094 0.002 0.000 1.070 119 V CA -0.677 61.585 62.300 -0.064 0.000 1.074 119 V CB 1.080 32.769 31.823 -0.224 0.000 1.012 119 V HN 0.902 nan 8.190 nan 0.000 0.482 120 N N 2.473 121.166 118.700 -0.013 0.000 2.820 120 N HA 0.293 5.034 4.740 0.001 0.000 0.209 120 N C -3.076 172.445 175.510 0.019 0.000 1.406 120 N CA -0.849 52.214 53.050 0.022 0.000 0.916 120 N CB 1.039 39.563 38.487 0.062 0.000 1.532 120 N HN 0.632 nan 8.380 nan 0.000 0.559 121 P HA 0.141 nan 4.420 nan 0.000 0.268 121 P C -0.276 177.053 177.300 0.048 0.000 1.204 121 P CA 0.177 63.285 63.100 0.013 0.000 0.768 121 P CB 0.993 32.684 31.700 -0.015 0.000 0.842 122 Q N 0.315 120.157 119.800 0.070 0.000 2.179 122 Q HA 0.156 4.497 4.340 0.001 0.000 0.213 122 Q C 0.439 176.495 176.000 0.093 0.000 0.833 122 Q CA 0.190 56.038 55.803 0.075 0.000 0.990 122 Q CB 0.387 29.163 28.738 0.065 0.000 1.132 122 Q HN 0.587 nan 8.270 nan 0.000 0.493 123 S N -2.192 113.571 115.700 0.107 0.000 2.569 123 S HA 0.712 5.182 4.470 0.001 0.000 0.280 123 S C 0.761 175.358 174.600 -0.004 0.000 1.111 123 S CA -0.230 58.024 58.200 0.090 0.000 0.887 123 S CB 1.897 65.224 63.200 0.211 0.000 1.095 123 S HN 0.023 nan 8.310 nan 0.000 0.476 124 A N 1.198 123.915 122.820 -0.172 0.000 1.908 124 A HA -0.047 4.273 4.320 0.001 0.000 0.218 124 A C 1.825 179.196 177.584 -0.356 0.000 1.181 124 A CA 1.930 53.653 52.037 -0.523 0.000 0.627 124 A CB -1.469 16.812 19.000 -1.197 0.000 0.818 124 A HN 1.115 nan 8.150 nan 0.000 0.445 125 Y N 0.822 120.914 120.300 -0.347 0.000 2.097 125 Y HA -0.114 4.436 4.550 0.001 0.000 0.282 125 Y C 2.488 178.283 175.900 -0.176 0.000 1.152 125 Y CA 1.653 59.572 58.100 -0.301 0.000 1.136 125 Y CB -0.933 37.315 38.460 -0.353 0.000 0.975 125 Y HN 0.209 nan 8.280 nan 0.000 0.498 126 G N -0.203 108.511 108.800 -0.143 0.000 2.440 126 G HA2 -0.345 3.615 3.960 0.001 0.000 0.218 126 G HA3 -0.345 3.615 3.960 0.001 0.000 0.218 126 G C 1.650 176.445 174.900 -0.174 0.000 1.154 126 G CA 1.257 46.279 45.100 -0.129 0.000 0.767 126 G HN 0.386 nan 8.290 nan 0.000 0.552 127 K N 0.999 121.324 120.400 -0.124 0.000 2.025 127 K HA -0.075 4.246 4.320 0.001 0.000 0.207 127 K C 2.707 179.225 176.600 -0.136 0.000 1.049 127 K CA 2.158 58.401 56.287 -0.072 0.000 0.933 127 K CB -0.927 31.598 32.500 0.042 0.000 0.714 127 K HN 0.359 nan 8.250 nan 0.000 0.438 128 T N -0.948 113.430 114.554 -0.294 0.000 2.777 128 T HA -0.044 4.306 4.350 0.001 0.000 0.266 128 T C 1.718 176.307 174.700 -0.185 0.000 1.040 128 T CA 0.779 62.667 62.100 -0.352 0.000 1.141 128 T CB -0.213 68.355 68.868 -0.499 0.000 0.868 128 T HN 0.039 nan 8.240 nan 0.000 0.444 129 K N 0.968 121.191 120.400 -0.294 0.000 2.057 129 K HA 0.067 4.388 4.320 0.001 0.000 0.207 129 K C 2.272 178.788 176.600 -0.141 0.000 1.049 129 K CA 0.846 56.984 56.287 -0.249 0.000 0.931 129 K CB -0.892 31.344 32.500 -0.440 0.000 0.714 129 K HN 0.345 nan 8.250 nan 0.000 0.440 130 L N 2.077 123.212 121.223 -0.147 0.000 2.046 130 L HA -0.153 4.187 4.340 0.001 0.000 0.208 130 L C 2.012 178.832 176.870 -0.084 0.000 1.077 130 L CA 1.851 56.622 54.840 -0.114 0.000 0.747 130 L CB -0.344 41.642 42.059 -0.121 0.000 0.896 130 L HN 0.075 nan 8.230 nan 0.000 0.432 131 E N -0.148 120.025 120.200 -0.045 0.000 2.150 131 E HA -0.114 4.236 4.350 0.001 0.000 0.193 131 E C 2.120 178.721 176.600 0.002 0.000 0.985 131 E CA 1.020 57.381 56.400 -0.064 0.000 0.814 131 E CB -0.657 29.092 29.700 0.082 0.000 0.752 131 E HN 0.655 nan 8.360 nan 0.000 0.466 132 G N 1.718 110.585 108.800 0.112 0.000 2.446 132 G HA2 -0.296 3.664 3.960 0.001 0.000 0.217 132 G HA3 -0.296 3.664 3.960 0.001 0.000 0.217 132 G C 1.449 176.411 174.900 0.103 0.000 1.168 132 G CA 0.789 45.996 45.100 0.178 0.000 0.771 132 G HN 0.298 nan 8.290 nan 0.000 0.551 133 E N 0.672 120.880 120.200 0.014 0.000 2.085 133 E HA -0.157 4.194 4.350 0.001 0.000 0.194 133 E C 2.471 179.026 176.600 -0.076 0.000 0.994 133 E CA 1.069 57.455 56.400 -0.022 0.000 0.801 133 E CB -0.134 29.539 29.700 -0.046 0.000 0.743 133 E HN 0.289 nan 8.360 nan 0.000 0.453 134 N N 0.298 118.928 118.700 -0.116 0.000 2.142 134 N HA -0.111 4.629 4.740 0.001 0.000 0.186 134 N C 1.608 177.025 175.510 -0.155 0.000 1.023 134 N CA 0.897 53.834 53.050 -0.188 0.000 0.852 134 N CB -0.372 37.953 38.487 -0.271 0.000 0.998 134 N HN 0.076 nan 8.380 nan 0.000 0.424 135 F N 1.073 120.975 119.950 -0.079 0.000 2.102 135 F HA -0.096 4.431 4.527 0.000 0.000 0.298 135 F C 2.433 178.170 175.800 -0.105 0.000 1.105 135 F CA 0.547 58.500 58.000 -0.079 0.000 1.239 135 F CB -0.940 38.032 39.000 -0.046 0.000 0.991 135 F HN -0.188 nan 8.300 nan 0.000 0.474 136 V N 0.243 120.221 119.914 0.106 0.000 2.287 136 V HA -0.325 3.795 4.120 0.001 0.000 0.248 136 V C 2.278 178.290 176.094 -0.136 0.000 1.053 136 V CA 1.981 64.287 62.300 0.011 0.000 1.027 136 V CB -0.637 31.207 31.823 0.037 0.000 0.646 136 V HN 0.305 nan 8.190 nan 0.000 0.447 137 K N 0.167 120.376 120.400 -0.318 0.000 2.148 137 K HA -0.076 4.245 4.320 0.001 0.000 0.204 137 K C 2.186 178.619 176.600 -0.278 0.000 1.050 137 K CA 1.406 57.342 56.287 -0.584 0.000 0.942 137 K CB -0.322 31.761 32.500 -0.696 0.000 0.724 137 K HN 0.493 nan 8.250 nan 0.000 0.446 138 A N 0.804 123.531 122.820 -0.156 0.000 2.016 138 A HA 0.013 4.333 4.320 0.001 0.000 0.217 138 A C 1.866 179.383 177.584 -0.112 0.000 1.162 138 A CA 0.878 52.852 52.037 -0.105 0.000 0.662 138 A CB -0.124 18.844 19.000 -0.053 0.000 0.812 138 A HN 0.143 nan 8.150 nan 0.000 0.450 139 L N -1.134 120.029 121.223 -0.099 0.000 2.590 139 L HA 0.236 4.577 4.340 0.001 0.000 0.227 139 L C 0.124 176.868 176.870 -0.210 0.000 1.099 139 L CA -0.002 54.747 54.840 -0.152 0.000 0.872 139 L CB 0.287 42.298 42.059 -0.080 0.000 1.088 139 L HN 0.275 nan 8.230 nan 0.000 0.479 140 N N -0.491 118.149 118.700 -0.099 0.000 2.599 140 N HA 0.202 4.942 4.740 0.001 0.000 0.283 140 N C -2.339 173.232 175.510 0.100 0.000 1.160 140 N CA -1.204 51.865 53.050 0.031 0.000 0.869 140 N CB 2.005 40.568 38.487 0.127 0.000 1.448 140 N HN -0.300 nan 8.380 nan 0.000 0.535 141 P HA -0.021 nan 4.420 nan 0.000 0.222 141 P C -0.309 176.922 177.300 -0.115 0.000 1.147 141 P CA 1.126 64.265 63.100 0.064 0.000 0.790 141 P CB 0.292 31.999 31.700 0.010 0.000 0.780 142 K N 0.418 120.707 120.400 -0.184 0.000 2.333 142 K HA 0.153 4.474 4.320 0.001 0.000 0.241 142 K C -0.436 176.052 176.600 -0.187 0.000 1.193 142 K CA -0.454 55.504 56.287 -0.548 0.000 1.142 142 K CB -0.522 31.807 32.500 -0.286 0.000 1.731 142 K HN 0.264 nan 8.250 nan 0.000 0.344 143 Y N -1.434 118.717 120.300 -0.249 0.000 2.468 143 Y HA 0.537 5.087 4.550 0.000 0.000 0.342 143 Y C -1.120 174.749 175.900 -0.052 0.000 1.021 143 Y CA -1.608 56.471 58.100 -0.035 0.000 1.079 143 Y CB 0.862 39.333 38.460 0.019 0.000 1.226 143 Y HN 0.062 nan 8.280 nan 0.000 0.460 144 Y N 3.724 124.244 120.300 0.367 0.000 2.346 144 Y HA 0.592 5.143 4.550 0.001 0.000 0.332 144 Y C -0.833 175.294 175.900 0.378 0.000 0.985 144 Y CA -1.271 57.029 58.100 0.334 0.000 1.112 144 Y CB 1.676 40.267 38.460 0.219 0.000 1.170 144 Y HN 0.573 nan 8.280 nan 0.000 0.447 145 I N 4.308 125.208 120.570 0.549 0.000 2.339 145 I HA 0.439 4.609 4.170 0.001 0.000 0.290 145 I C -0.892 175.448 176.117 0.371 0.000 0.994 145 I CA -0.927 60.604 61.300 0.384 0.000 1.191 145 I CB 1.315 39.494 38.000 0.298 0.000 1.343 145 I HN 0.312 nan 8.210 nan 0.000 0.458 146 V N 7.121 127.208 119.914 0.287 0.000 2.304 146 V HA 0.384 4.504 4.120 0.001 0.000 0.278 146 V C 0.162 176.378 176.094 0.204 0.000 1.018 146 V CA -0.748 61.709 62.300 0.261 0.000 0.814 146 V CB 1.016 32.943 31.823 0.173 0.000 1.021 146 V HN 0.653 nan 8.190 nan 0.000 0.440 147 R N 2.334 122.978 120.500 0.240 0.000 2.340 147 R HA 0.635 4.975 4.340 0.001 0.000 0.300 147 R C 0.086 176.458 176.300 0.121 0.000 1.069 147 R CA -0.115 56.093 56.100 0.180 0.000 0.984 147 R CB 1.613 32.042 30.300 0.215 0.000 1.003 147 R HN 0.681 nan 8.270 nan 0.000 0.459 148 T N -0.021 114.589 114.554 0.093 0.000 2.716 148 T HA 0.818 5.168 4.350 0.001 0.000 0.286 148 T C -1.681 173.070 174.700 0.086 0.000 1.052 148 T CA -0.462 61.673 62.100 0.059 0.000 1.024 148 T CB 1.816 70.718 68.868 0.055 0.000 1.349 148 T HN 0.699 nan 8.240 nan 0.000 0.525 149 A N -0.088 122.777 122.820 0.076 0.000 2.599 149 A HA 0.567 4.887 4.320 0.001 0.000 0.294 149 A C -1.784 175.967 177.584 0.278 0.000 1.055 149 A CA -0.526 51.617 52.037 0.176 0.000 0.683 149 A CB 0.121 19.110 19.000 -0.018 0.000 1.278 149 A HN 1.017 nan 8.150 nan 0.000 0.412 150 W N -0.386 120.964 121.300 0.083 0.000 5.963 150 W HA -0.095 4.565 4.660 0.001 0.000 0.400 150 W C -0.313 176.295 176.519 0.149 0.000 1.530 150 W CA 0.660 58.075 57.345 0.118 0.000 1.004 150 W CB -1.532 27.792 29.460 -0.227 0.000 2.706 150 W HN 0.741 nan 8.180 nan 0.000 1.495 151 L N 2.145 123.553 121.223 0.308 0.000 2.305 151 L HA 0.578 4.918 4.340 0.001 0.000 0.281 151 L C 0.161 177.126 176.870 0.158 0.000 1.085 151 L CA -0.997 53.913 54.840 0.118 0.000 0.813 151 L CB 0.308 42.409 42.059 0.070 0.000 1.157 151 L HN 0.071 nan 8.230 nan 0.000 0.436 152 Y N 2.804 123.131 120.300 0.045 0.000 2.512 152 Y HA 0.983 5.534 4.550 0.001 0.000 0.348 152 Y C -0.026 175.735 175.900 -0.232 0.000 0.990 152 Y CA -0.418 57.639 58.100 -0.071 0.000 1.033 152 Y CB 1.496 39.889 38.460 -0.111 0.000 1.259 152 Y HN 0.794 nan 8.280 nan 0.000 0.461 153 G N 0.720 109.509 108.800 -0.017 0.000 2.485 153 G HA2 0.097 4.057 3.960 0.001 0.000 0.182 153 G HA3 0.097 4.057 3.960 0.001 0.000 0.182 153 G C -1.746 173.336 174.900 0.305 0.000 1.172 153 G CA -0.658 44.492 45.100 0.085 0.000 0.996 153 G HN 0.589 nan 8.290 nan 0.000 0.496 154 D N 1.217 121.754 120.400 0.228 0.000 2.545 154 D HA 0.525 5.165 4.640 0.001 0.000 0.227 154 D C 0.548 176.929 176.300 0.135 0.000 1.150 154 D CA 1.365 55.480 54.000 0.191 0.000 1.046 154 D CB -0.276 40.605 40.800 0.135 0.000 1.098 154 D HN 1.015 nan 8.370 nan 0.000 0.502 155 G N 1.442 110.332 108.800 0.151 0.000 2.321 155 G HA2 0.035 3.995 3.960 0.001 0.000 0.296 155 G HA3 0.035 3.995 3.960 0.001 0.000 0.296 155 G C -0.887 174.081 174.900 0.113 0.000 1.287 155 G CA -0.986 44.177 45.100 0.106 0.000 0.846 155 G HN 0.178 nan 8.290 nan 0.000 0.508 156 N N 1.063 119.810 118.700 0.077 0.000 2.492 156 N HA 0.463 5.203 4.740 0.001 0.000 0.260 156 N C 0.111 175.674 175.510 0.088 0.000 1.215 156 N CA 0.554 53.643 53.050 0.066 0.000 0.923 156 N CB 0.977 39.483 38.487 0.031 0.000 1.092 156 N HN 0.887 nan 8.380 nan 0.000 0.448 157 N N -0.841 117.915 118.700 0.094 0.000 3.355 157 N HA 0.067 4.807 4.740 0.001 0.000 0.238 157 N C -0.170 175.409 175.510 0.115 0.000 1.466 157 N CA -0.760 52.375 53.050 0.141 0.000 0.882 157 N CB 0.057 38.678 38.487 0.223 0.000 1.406 157 N HN 0.192 nan 8.380 nan 0.000 0.500 158 F N 0.648 120.586 119.950 -0.021 0.000 2.216 158 F HA -0.001 4.527 4.527 0.001 0.000 0.300 158 F C 1.462 177.107 175.800 -0.259 0.000 1.085 158 F CA 1.376 59.276 58.000 -0.168 0.000 1.326 158 F CB -0.000 38.916 39.000 -0.140 0.000 1.027 158 F HN 0.333 nan 8.300 nan 0.000 0.497 159 V N 0.579 120.415 119.914 -0.129 0.000 2.261 159 V HA -0.315 3.805 4.120 0.001 0.000 0.246 159 V C 2.400 178.380 176.094 -0.189 0.000 1.047 159 V CA 2.264 64.419 62.300 -0.242 0.000 1.015 159 V CB -0.706 31.107 31.823 -0.018 0.000 0.642 159 V HN 0.236 nan 8.190 nan 0.000 0.446 160 K N -0.319 120.058 120.400 -0.039 0.000 2.057 160 K HA -0.084 4.236 4.320 0.001 0.000 0.207 160 K C 1.270 177.810 176.600 -0.100 0.000 1.049 160 K CA 1.204 57.474 56.287 -0.028 0.000 0.931 160 K CB -0.440 32.086 32.500 0.043 0.000 0.714 160 K HN 0.463 nan 8.250 nan 0.000 0.440 164 N N 1.804 120.511 118.700 0.012 0.000 2.142 164 N HA 0.025 4.765 4.740 0.001 0.000 0.186 164 N C 1.878 177.417 175.510 0.048 0.000 1.023 164 N CA 1.476 54.536 53.050 0.016 0.000 0.852 164 N CB -0.143 38.340 38.487 -0.006 0.000 0.998 164 N HN 0.310 nan 8.380 nan 0.000 0.424 165 L N 0.299 121.548 121.223 0.043 0.000 2.046 165 L HA -0.082 4.259 4.340 0.001 0.000 0.208 165 L C 2.404 179.362 176.870 0.146 0.000 1.077 165 L CA 1.390 56.288 54.840 0.096 0.000 0.747 165 L CB -0.872 41.151 42.059 -0.061 0.000 0.896 165 L HN 0.218 nan 8.230 nan 0.000 0.432 166 G N -0.266 108.583 108.800 0.083 0.000 2.432 166 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 166 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 166 G C 1.675 176.522 174.900 -0.088 0.000 1.135 166 G CA 0.391 45.423 45.100 -0.113 0.000 0.767 166 G HN 0.314 nan 8.290 nan 0.000 0.550 167 K N -0.023 120.374 120.400 -0.005 0.000 2.296 167 K HA -0.006 4.314 4.320 0.001 0.000 0.200 167 K C 2.215 178.791 176.600 -0.040 0.000 1.048 167 K CA 1.357 57.629 56.287 -0.025 0.000 0.966 167 K CB 0.144 32.640 32.500 -0.006 0.000 0.754 167 K HN 0.459 nan 8.250 nan 0.000 0.466 168 T N -2.584 111.961 114.554 -0.015 0.000 3.044 168 T HA 0.144 4.494 4.350 0.001 0.000 0.260 168 T C -0.074 174.409 174.700 -0.362 0.000 1.019 168 T CA -0.410 61.608 62.100 -0.137 0.000 0.921 168 T CB -0.026 68.770 68.868 -0.120 0.000 1.053 168 T HN 0.008 nan 8.240 nan 0.000 0.533 169 H N -0.358 118.663 119.070 -0.082 0.000 2.851 169 H HA 0.532 5.089 4.556 0.001 0.000 0.372 169 H C -0.304 174.956 175.328 -0.112 0.000 1.158 169 H CA -0.767 55.231 56.048 -0.084 0.000 1.159 169 H CB 2.007 31.723 29.762 -0.076 0.000 1.757 169 H HN -0.053 nan 8.280 nan 0.000 0.546 170 D N -0.062 120.353 120.400 0.025 0.000 2.240 170 D HA -0.009 4.632 4.640 0.001 0.000 0.206 170 D C 0.188 176.466 176.300 -0.036 0.000 0.963 170 D CA 0.744 54.725 54.000 -0.030 0.000 0.863 170 D CB 0.824 41.608 40.800 -0.026 0.000 0.973 170 D HN 0.458 nan 8.370 nan 0.000 0.501 171 E N -0.643 119.560 120.200 0.005 0.000 2.408 171 E HA 0.642 4.992 4.350 0.001 0.000 0.275 171 E C -1.387 175.207 176.600 -0.011 0.000 0.935 171 E CA -1.005 55.389 56.400 -0.011 0.000 0.775 171 E CB 1.178 30.882 29.700 0.006 0.000 1.277 171 E HN 0.110 nan 8.360 nan 0.000 0.455 172 L N 0.689 121.907 121.223 -0.009 0.000 2.409 172 L HA 0.630 4.970 4.340 0.001 0.000 0.262 172 L C -0.227 176.674 176.870 0.053 0.000 0.992 172 L CA -1.047 53.786 54.840 -0.011 0.000 0.817 172 L CB 2.594 44.655 42.059 0.004 0.000 1.350 172 L HN 0.550 nan 8.230 nan 0.000 0.411 173 K N 1.946 122.369 120.400 0.037 0.000 2.213 173 K HA 0.689 5.009 4.320 0.001 0.000 0.270 173 K C -1.284 175.378 176.600 0.103 0.000 1.002 173 K CA -0.559 55.772 56.287 0.073 0.000 0.868 173 K CB 2.226 34.748 32.500 0.037 0.000 1.093 173 K HN 0.218 nan 8.250 nan 0.000 0.454 174 V N 3.092 123.120 119.914 0.190 0.000 2.709 174 V HA 0.190 4.311 4.120 0.001 0.000 0.308 174 V C -0.187 176.069 176.094 0.270 0.000 1.062 174 V CA -1.233 61.212 62.300 0.242 0.000 0.901 174 V CB 1.869 33.904 31.823 0.354 0.000 1.003 174 V HN 0.603 nan 8.190 nan 0.000 0.425 175 V N 0.929 120.976 119.914 0.221 0.000 2.599 175 V HA 0.178 4.299 4.120 0.001 0.000 0.300 175 V C 0.821 177.143 176.094 0.380 0.000 1.034 175 V CA 0.368 62.808 62.300 0.234 0.000 1.115 175 V CB 0.165 32.094 31.823 0.176 0.000 0.934 175 V HN 0.963 nan 8.190 nan 0.000 0.485 176 H N 3.003 122.166 119.070 0.155 0.000 2.622 176 H HA 0.203 4.759 4.556 0.001 0.000 0.269 176 H C 1.191 176.592 175.328 0.122 0.000 0.977 176 H CA 0.584 56.715 56.048 0.139 0.000 1.179 176 H CB 0.325 30.053 29.762 -0.057 0.000 1.458 176 H HN 0.956 nan 8.280 nan 0.000 0.531 177 D N -0.795 119.675 120.400 0.117 0.000 2.388 177 D HA 0.038 4.678 4.640 0.001 0.000 0.221 177 D C -0.191 176.167 176.300 0.097 0.000 1.133 177 D CA -0.153 53.873 54.000 0.045 0.000 0.831 177 D CB -0.035 40.792 40.800 0.045 0.000 0.962 177 D HN 0.279 nan 8.370 nan 0.000 0.502 178 Q N 0.577 120.485 119.800 0.179 0.000 2.325 178 Q HA 0.522 4.862 4.340 0.001 0.000 0.270 178 Q C -0.704 175.413 176.000 0.195 0.000 1.020 178 Q CA -1.016 54.925 55.803 0.231 0.000 0.785 178 Q CB 3.092 32.072 28.738 0.404 0.000 1.259 178 Q HN 0.175 nan 8.270 nan 0.000 0.452 179 V N -1.030 118.899 119.914 0.025 0.000 2.864 179 V HA 1.055 5.175 4.120 0.001 0.000 0.314 179 V C -0.140 175.566 176.094 -0.647 0.000 1.073 179 V CA -0.150 62.010 62.300 -0.232 0.000 0.956 179 V CB 1.681 33.330 31.823 -0.290 0.000 1.023 179 V HN 0.857 nan 8.190 nan 0.000 0.435 180 G N 1.747 109.817 108.800 -1.217 0.000 2.450 180 G HA2 0.608 4.568 3.960 0.001 0.000 0.273 180 G HA3 0.608 4.568 3.960 0.001 0.000 0.273 180 G C -0.925 172.936 174.900 -1.731 0.000 1.221 180 G CA 0.086 44.139 45.100 -1.745 0.000 0.900 180 G HN 1.111 nan 8.290 nan 0.000 0.483 181 T N 2.192 115.708 114.554 -1.729 0.000 2.937 181 T HA 0.601 4.951 4.350 0.001 0.000 0.297 181 T C -3.034 171.162 174.700 -0.841 0.000 0.991 181 T CA -0.747 60.676 62.100 -1.127 0.000 0.990 181 T CB 2.354 70.832 68.868 -0.649 0.000 0.991 181 T HN 0.311 nan 8.240 nan 0.000 0.440 182 P HA 0.271 nan 4.420 nan 0.000 0.264 182 P C -0.577 176.671 177.300 -0.086 0.000 1.193 182 P CA 0.012 62.871 63.100 -0.402 0.000 0.763 182 P CB 0.338 31.405 31.700 -1.055 0.000 0.810 183 T N 1.750 116.290 114.554 -0.024 0.000 2.848 183 T HA 0.355 4.705 4.350 0.001 0.000 0.285 183 T C -0.234 174.073 174.700 -0.654 0.000 0.995 183 T CA -0.514 61.470 62.100 -0.194 0.000 0.970 183 T CB 1.085 69.872 68.868 -0.135 0.000 0.976 183 T HN 0.173 nan 8.240 nan 0.000 0.441 184 S N 1.344 116.617 115.700 -0.711 0.000 2.562 184 S HA 0.249 4.719 4.470 0.001 0.000 0.275 184 S C 1.755 176.100 174.600 -0.424 0.000 1.281 184 S CA -0.316 57.326 58.200 -0.929 0.000 1.045 184 S CB 0.596 63.579 63.200 -0.362 0.000 0.962 184 S HN 0.857 nan 8.310 nan 0.000 0.503 185 T N 2.348 116.694 114.554 -0.346 0.000 2.977 185 T HA -0.087 4.264 4.350 0.001 0.000 0.271 185 T C 1.680 176.330 174.700 -0.084 0.000 1.105 185 T CA 1.334 63.344 62.100 -0.150 0.000 1.116 185 T CB -0.477 68.344 68.868 -0.079 0.000 0.878 185 T HN 0.399 nan 8.240 nan 0.000 0.509 186 V N 2.248 122.121 119.914 -0.069 0.000 2.358 186 V HA -0.151 3.970 4.120 0.001 0.000 0.246 186 V C 2.367 178.442 176.094 -0.032 0.000 1.047 186 V CA 2.150 64.440 62.300 -0.018 0.000 1.035 186 V CB -0.751 31.087 31.823 0.025 0.000 0.658 186 V HN 0.489 nan 8.190 nan 0.000 0.452 187 D N -0.159 120.212 120.400 -0.050 0.000 2.144 187 D HA -0.147 4.493 4.640 0.001 0.000 0.200 187 D C 1.897 178.166 176.300 -0.052 0.000 0.978 187 D CA 0.914 54.888 54.000 -0.044 0.000 0.833 187 D CB -0.167 40.607 40.800 -0.043 0.000 0.961 187 D HN 0.310 nan 8.370 nan 0.000 0.470 188 L N 0.803 121.988 121.223 -0.063 0.000 2.027 188 L HA 0.003 4.343 4.340 0.001 0.000 0.206 188 L C 2.017 178.856 176.870 -0.051 0.000 1.074 188 L CA 1.583 56.392 54.840 -0.051 0.000 0.745 188 L CB -0.823 41.206 42.059 -0.049 0.000 0.898 188 L HN 0.017 nan 8.230 nan 0.000 0.433 189 A N -0.460 122.331 122.820 -0.048 0.000 1.933 189 A HA -0.204 4.116 4.320 0.001 0.000 0.218 189 A C 2.427 179.975 177.584 -0.060 0.000 1.175 189 A CA 1.684 53.694 52.037 -0.046 0.000 0.628 189 A CB -0.536 18.446 19.000 -0.029 0.000 0.814 189 A HN 0.500 nan 8.150 nan 0.000 0.444 190 R N -0.792 119.676 120.500 -0.055 0.000 2.081 190 R HA -0.088 4.252 4.340 0.001 0.000 0.235 190 R C 2.043 178.289 176.300 -0.090 0.000 1.131 190 R CA 1.494 57.558 56.100 -0.061 0.000 0.960 190 R CB -0.522 29.750 30.300 -0.046 0.000 0.856 190 R HN 0.390 nan 8.270 nan 0.000 0.436 191 V N 0.304 120.160 119.914 -0.095 0.000 2.307 191 V HA -0.213 3.908 4.120 0.001 0.000 0.245 191 V C 2.315 178.292 176.094 -0.196 0.000 1.045 191 V CA 1.528 63.746 62.300 -0.138 0.000 1.024 191 V CB -0.267 31.489 31.823 -0.111 0.000 0.651 191 V HN 0.135 nan 8.190 nan 0.000 0.449 192 V N -0.060 119.758 119.914 -0.159 0.000 2.282 192 V HA -0.292 3.828 4.120 0.001 0.000 0.249 192 V C 2.265 178.213 176.094 -0.243 0.000 1.057 192 V CA 2.274 64.457 62.300 -0.195 0.000 1.032 192 V CB -0.514 31.239 31.823 -0.118 0.000 0.645 192 V HN 0.463 nan 8.190 nan 0.000 0.447 193 L N -0.451 120.668 121.223 -0.173 0.000 2.217 193 L HA -0.133 4.208 4.340 0.001 0.000 0.211 193 L C 2.515 179.275 176.870 -0.183 0.000 1.107 193 L CA 1.437 56.180 54.840 -0.162 0.000 0.783 193 L CB -0.603 41.395 42.059 -0.102 0.000 0.919 193 L HN 0.326 nan 8.230 nan 0.000 0.442 194 K N 0.795 121.085 120.400 -0.183 0.000 1.985 194 K HA -0.184 4.137 4.320 0.001 0.000 0.210 194 K C 2.104 178.561 176.600 -0.239 0.000 1.047 194 K CA 2.182 58.361 56.287 -0.179 0.000 0.932 194 K CB -0.149 32.255 32.500 -0.161 0.000 0.716 194 K HN 0.254 nan 8.250 nan 0.000 0.439 195 V N -0.533 119.170 119.914 -0.352 0.000 2.407 195 V HA -0.208 3.912 4.120 0.001 0.000 0.248 195 V C 2.252 178.086 176.094 -0.433 0.000 1.055 195 V CA 1.588 63.641 62.300 -0.411 0.000 1.049 195 V CB -0.722 30.738 31.823 -0.606 0.000 0.662 195 V HN 0.281 nan 8.190 nan 0.000 0.455 196 I N 0.661 120.866 120.570 -0.607 0.000 2.118 196 I HA -0.254 3.917 4.170 0.001 0.000 0.241 196 I C 2.712 178.713 176.117 -0.193 0.000 1.070 196 I CA 2.404 63.420 61.300 -0.473 0.000 1.327 196 I CB -0.704 37.078 38.000 -0.365 0.000 1.034 196 I HN 0.363 nan 8.210 nan 0.000 0.405 197 D N 0.744 121.041 120.400 -0.171 0.000 2.149 197 D HA -0.207 4.434 4.640 0.001 0.000 0.198 197 D C 1.900 178.151 176.300 -0.082 0.000 0.990 197 D CA 1.457 55.396 54.000 -0.101 0.000 0.839 197 D CB 0.037 40.779 40.800 -0.097 0.000 0.948 197 D HN 0.476 nan 8.370 nan 0.000 0.460 198 E N 0.164 120.302 120.200 -0.103 0.000 2.435 198 E HA 0.006 4.357 4.350 0.001 0.000 0.195 198 E C 0.089 176.634 176.600 -0.093 0.000 1.029 198 E CA -0.060 56.292 56.400 -0.080 0.000 0.865 198 E CB 0.242 29.894 29.700 -0.081 0.000 0.833 198 E HN 0.159 nan 8.360 nan 0.000 0.510 199 K N 1.379 121.694 120.400 -0.142 0.000 3.148 199 K HA -0.183 4.137 4.320 0.001 0.000 0.267 199 K C -0.407 175.935 176.600 -0.430 0.000 0.996 199 K CA 0.162 56.225 56.287 -0.372 0.000 0.737 199 K CB -1.422 30.943 32.500 -0.224 0.000 1.308 199 K HN 0.063 nan 8.250 nan 0.000 0.470 200 N N 1.516 120.129 118.700 -0.145 0.000 3.083 200 N HA 0.092 4.832 4.740 0.001 0.000 0.260 200 N C -0.890 174.741 175.510 0.202 0.000 1.163 200 N CA -0.195 52.880 53.050 0.041 0.000 1.060 200 N CB 0.140 38.657 38.487 0.051 0.000 1.345 200 N HN 0.099 nan 8.380 nan 0.000 0.515 201 Y N 0.745 121.068 120.300 0.037 0.000 2.357 201 Y HA 0.488 5.038 4.550 0.001 0.000 0.340 201 Y C 1.702 177.494 175.900 -0.179 0.000 1.260 201 Y CA 0.879 58.763 58.100 -0.361 0.000 1.425 201 Y CB 0.773 38.889 38.460 -0.572 0.000 1.326 201 Y HN 0.531 nan 8.280 nan 0.000 0.580 202 G N 0.128 108.791 108.800 -0.228 0.000 2.316 202 G HA2 0.028 3.988 3.960 0.001 0.000 0.349 202 G HA3 0.028 3.988 3.960 0.001 0.000 0.349 202 G C -1.298 173.606 174.900 0.007 0.000 1.274 202 G CA -0.988 43.968 45.100 -0.239 0.000 1.018 202 G HN 0.537 nan 8.290 nan 0.000 0.486 203 T N 1.023 115.466 114.554 -0.186 0.000 2.758 203 T HA 0.667 5.018 4.350 0.001 0.000 0.285 203 T C -1.014 173.403 174.700 -0.473 0.000 0.981 203 T CA 0.172 62.213 62.100 -0.098 0.000 0.965 203 T CB 0.511 69.359 68.868 -0.033 0.000 0.927 203 T HN 0.457 nan 8.240 nan 0.000 0.448 204 F N 1.400 121.382 119.950 0.054 0.000 2.540 204 F HA 0.378 4.905 4.527 0.000 0.000 0.317 204 F C 0.737 176.620 175.800 0.138 0.000 1.104 204 F CA -1.050 56.964 58.000 0.023 0.000 0.913 204 F CB 1.472 40.506 39.000 0.056 0.000 1.170 204 F HN 0.581 nan 8.300 nan 0.000 0.450 205 H N 1.200 120.383 119.070 0.189 0.000 2.548 205 H HA 0.427 4.984 4.556 0.001 0.000 0.331 205 H C -0.827 174.574 175.328 0.121 0.000 1.093 205 H CA -0.493 55.634 56.048 0.132 0.000 1.367 205 H CB 1.559 31.366 29.762 0.076 0.000 1.455 205 H HN 0.634 nan 8.280 nan 0.000 0.519 206 C N 4.580 123.997 119.300 0.194 0.000 3.123 206 C HA 0.287 4.748 4.460 0.001 0.000 0.284 206 C C -0.027 174.974 174.990 0.018 0.000 1.076 206 C CA -0.335 58.739 59.018 0.094 0.000 1.416 206 C CB -1.336 26.447 27.740 0.072 0.000 1.841 206 C HN 0.948 nan 8.230 nan 0.000 0.501 207 T N 0.959 115.502 114.554 -0.019 0.000 2.930 207 T HA 0.648 4.998 4.350 0.001 0.000 0.290 207 T C 0.381 175.041 174.700 -0.067 0.000 1.052 207 T CA -0.519 61.531 62.100 -0.084 0.000 1.017 207 T CB 0.899 69.660 68.868 -0.178 0.000 1.137 207 T HN 0.620 nan 8.240 nan 0.000 0.511 208 C N 1.405 120.660 119.300 -0.074 0.000 2.758 208 C HA 0.309 4.770 4.460 0.001 0.000 0.371 208 C C 1.124 176.107 174.990 -0.012 0.000 1.342 208 C CA -0.458 58.551 59.018 -0.015 0.000 2.257 208 C CB -0.487 27.281 27.740 0.046 0.000 2.621 208 C HN 0.845 nan 8.230 nan 0.000 0.730 209 K N 1.031 121.452 120.400 0.035 0.000 2.154 209 K HA 0.533 4.853 4.320 0.001 0.000 0.264 209 K C 0.510 177.171 176.600 0.102 0.000 1.008 209 K CA 0.726 57.034 56.287 0.036 0.000 0.937 209 K CB 0.530 33.050 32.500 0.033 0.000 1.002 209 K HN 1.103 nan 8.250 nan 0.000 0.469 210 G N 1.139 109.973 108.800 0.057 0.000 2.549 210 G HA2 -0.098 3.863 3.960 0.001 0.000 0.404 210 G HA3 -0.098 3.863 3.960 0.001 0.000 0.404 210 G C -1.426 173.442 174.900 -0.054 0.000 1.292 210 G CA -0.564 44.607 45.100 0.118 0.000 0.935 210 G HN 0.696 nan 8.290 nan 0.000 0.512 211 I N -0.491 120.040 120.570 -0.064 0.000 2.787 211 I HA 0.666 4.836 4.170 0.001 0.000 0.294 211 I C 0.031 175.987 176.117 -0.268 0.000 1.365 211 I CA -0.164 60.962 61.300 -0.291 0.000 1.029 211 I CB 1.593 39.465 38.000 -0.214 0.000 1.313 211 I HN 2.005 nan 8.210 nan 0.000 0.431 212 C N 2.956 121.969 119.300 -0.479 0.000 3.295 212 C HA 0.815 5.275 4.460 0.001 0.000 0.341 212 C C -0.116 174.733 174.990 -0.235 0.000 1.418 212 C CA -0.024 58.822 59.018 -0.288 0.000 1.240 212 C CB 0.981 28.498 27.740 -0.373 0.000 1.562 212 C HN 0.986 nan 8.230 nan 0.000 0.457 213 S N -0.461 115.261 115.700 0.036 0.000 2.707 213 S HA 0.554 5.025 4.470 0.001 0.000 0.276 213 S C 0.335 175.057 174.600 0.202 0.000 1.179 213 S CA -0.343 57.970 58.200 0.188 0.000 0.992 213 S CB 0.470 63.915 63.200 0.407 0.000 1.030 213 S HN 0.954 nan 8.310 nan 0.000 0.554 214 W N -0.474 120.937 121.300 0.185 0.000 2.363 214 W HA -0.054 4.606 4.660 0.000 0.000 0.296 214 W C 2.251 178.879 176.519 0.183 0.000 1.212 214 W CA 0.934 58.230 57.345 -0.082 0.000 1.260 214 W CB -0.620 28.625 29.460 -0.359 0.000 1.131 214 W HN 0.936 nan 8.180 nan 0.000 0.530 215 Y N 1.984 122.516 120.300 0.386 0.000 2.097 215 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 215 Y C 2.049 178.098 175.900 0.248 0.000 1.152 215 Y CA 2.296 60.561 58.100 0.274 0.000 1.136 215 Y CB -0.742 37.806 38.460 0.146 0.000 0.975 215 Y HN -0.155 nan 8.280 nan 0.000 0.498 216 D N -0.149 120.369 120.400 0.197 0.000 2.144 216 D HA -0.200 4.440 4.640 0.001 0.000 0.199 216 D C 2.074 178.517 176.300 0.239 0.000 0.984 216 D CA 1.210 55.284 54.000 0.124 0.000 0.834 216 D CB -0.692 40.274 40.800 0.276 0.000 0.955 216 D HN 0.364 nan 8.370 nan 0.000 0.465 217 F N 2.143 122.117 119.950 0.041 0.000 2.075 217 F HA -0.124 4.403 4.527 0.001 0.000 0.297 217 F C 2.286 178.179 175.800 0.155 0.000 1.113 217 F CA 1.159 59.209 58.000 0.084 0.000 1.218 217 F CB -0.921 38.063 39.000 -0.026 0.000 0.984 217 F HN -0.062 nan 8.300 nan 0.000 0.472 218 A N -0.001 122.944 122.820 0.208 0.000 1.908 218 A HA -0.159 4.162 4.320 0.001 0.000 0.218 218 A C 2.442 179.867 177.584 -0.264 0.000 1.181 218 A CA 2.187 54.112 52.037 -0.188 0.000 0.627 218 A CB -1.382 17.602 19.000 -0.028 0.000 0.818 218 A HN 0.252 nan 8.150 nan 0.000 0.445 219 V N -0.031 119.816 119.914 -0.112 0.000 2.343 219 V HA -0.248 3.872 4.120 0.001 0.000 0.247 219 V C 2.594 178.714 176.094 0.044 0.000 1.051 219 V CA 2.475 64.748 62.300 -0.045 0.000 1.036 219 V CB -0.681 31.008 31.823 -0.223 0.000 0.654 219 V HN 0.754 nan 8.190 nan 0.000 0.451 220 E N 0.364 120.634 120.200 0.118 0.000 2.107 220 E HA -0.152 4.198 4.350 0.001 0.000 0.191 220 E C 1.958 178.605 176.600 0.078 0.000 0.982 220 E CA 1.276 57.767 56.400 0.152 0.000 0.809 220 E CB -0.329 29.558 29.700 0.311 0.000 0.756 220 E HN 0.586 nan 8.360 nan 0.000 0.459 221 I N -0.069 120.489 120.570 -0.020 0.000 2.118 221 I HA -0.283 3.887 4.170 0.001 0.000 0.241 221 I C 1.698 177.718 176.117 -0.162 0.000 1.070 221 I CA 1.161 62.345 61.300 -0.194 0.000 1.327 221 I CB -0.301 37.371 38.000 -0.547 0.000 1.034 221 I HN 0.135 nan 8.210 nan 0.000 0.405 222 F N 0.322 120.269 119.950 -0.004 0.000 2.259 222 F HA -0.074 4.454 4.527 0.001 0.000 0.298 222 F C 2.590 178.387 175.800 -0.004 0.000 1.088 222 F CA 0.954 58.942 58.000 -0.019 0.000 1.358 222 F CB -0.919 38.061 39.000 -0.033 0.000 1.040 222 F HN -0.051 nan 8.300 nan 0.000 0.505 223 R N 0.716 121.316 120.500 0.167 0.000 2.083 223 R HA -0.169 4.171 4.340 0.001 0.000 0.237 223 R C 2.134 178.476 176.300 0.070 0.000 1.137 223 R CA 1.555 57.714 56.100 0.098 0.000 0.951 223 R CB -0.614 29.727 30.300 0.068 0.000 0.851 223 R HN 0.298 nan 8.270 nan 0.000 0.434 224 L N 0.001 121.258 121.223 0.058 0.000 2.201 224 L HA -0.105 4.235 4.340 0.001 0.000 0.212 224 L C 2.350 179.245 176.870 0.042 0.000 1.105 224 L CA 1.675 56.538 54.840 0.039 0.000 0.775 224 L CB -0.272 41.807 42.059 0.034 0.000 0.913 224 L HN 0.441 nan 8.230 nan 0.000 0.440 225 T N -4.686 109.906 114.554 0.064 0.000 3.051 225 T HA 0.196 4.546 4.350 0.001 0.000 0.255 225 T C 1.520 176.257 174.700 0.061 0.000 1.085 225 T CA 0.516 62.652 62.100 0.061 0.000 1.109 225 T CB 0.529 69.450 68.868 0.089 0.000 0.921 225 T HN 0.402 nan 8.240 nan 0.000 0.488 226 G N 1.554 110.399 108.800 0.075 0.000 2.157 226 G HA2 -0.211 3.750 3.960 0.001 0.000 0.248 226 G HA3 -0.211 3.750 3.960 0.001 0.000 0.248 226 G C 0.043 174.969 174.900 0.043 0.000 0.979 226 G CA -0.029 45.102 45.100 0.051 0.000 0.650 226 G HN 0.650 nan 8.290 nan 0.000 0.529 227 I N 1.384 121.999 120.570 0.075 0.000 2.533 227 I HA 0.163 4.334 4.170 0.001 0.000 0.284 227 I C 0.154 176.215 176.117 -0.093 0.000 1.109 227 I CA -0.167 61.133 61.300 -0.000 0.000 1.412 227 I CB 0.737 38.763 38.000 0.044 0.000 1.396 227 I HN -0.010 nan 8.210 nan 0.000 0.543 228 D N 7.103 127.434 120.400 -0.114 0.000 2.441 228 D HA 0.329 4.969 4.640 0.001 0.000 0.221 228 D C -1.031 175.149 176.300 -0.200 0.000 1.156 228 D CA 0.161 54.090 54.000 -0.119 0.000 0.896 228 D CB 0.799 41.557 40.800 -0.069 0.000 1.028 228 D HN 0.187 nan 8.370 nan 0.000 0.509 229 V N 3.998 123.738 119.914 -0.291 0.000 2.777 229 V HA 0.319 4.439 4.120 0.001 0.000 0.306 229 V C -1.107 174.852 176.094 -0.225 0.000 1.112 229 V CA -0.984 61.108 62.300 -0.347 0.000 0.917 229 V CB 2.143 33.542 31.823 -0.706 0.000 1.018 229 V HN 0.354 nan 8.190 nan 0.000 0.426 230 K N 5.451 125.784 120.400 -0.112 0.000 2.316 230 K HA 0.501 4.821 4.320 0.001 0.000 0.289 230 K C -1.056 175.555 176.600 0.018 0.000 1.070 230 K CA -0.274 55.999 56.287 -0.023 0.000 0.928 230 K CB 1.216 33.716 32.500 0.001 0.000 1.039 230 K HN 0.617 nan 8.250 nan 0.000 0.480 231 V N 3.878 123.851 119.914 0.098 0.000 2.439 231 V HA 0.221 4.341 4.120 0.001 0.000 0.282 231 V C 0.125 176.399 176.094 0.299 0.000 1.039 231 V CA -0.598 61.823 62.300 0.201 0.000 0.913 231 V CB 1.537 33.499 31.823 0.231 0.000 0.983 231 V HN 0.753 nan 8.190 nan 0.000 0.460 232 T N 7.341 122.042 114.554 0.245 0.000 2.779 232 T HA 0.438 4.789 4.350 0.001 0.000 0.280 232 T C -2.663 172.088 174.700 0.085 0.000 0.987 232 T CA -1.175 61.014 62.100 0.148 0.000 0.966 232 T CB 1.861 70.770 68.868 0.069 0.000 0.933 232 T HN 0.488 nan 8.240 nan 0.000 0.442 233 P HA 0.336 nan 4.420 nan 0.000 0.276 233 P C -0.357 176.884 177.300 -0.097 0.000 1.230 233 P CA -0.419 62.429 63.100 -0.420 0.000 0.776 233 P CB 0.215 31.350 31.700 -0.942 0.000 0.888 234 C N 0.989 120.301 119.300 0.019 0.000 3.161 234 C HA 0.912 5.372 4.460 0.001 0.000 0.330 234 C C 0.390 175.421 174.990 0.068 0.000 1.396 234 C CA -0.480 58.561 59.018 0.038 0.000 1.536 234 C CB 1.368 29.132 27.740 0.040 0.000 1.978 234 C HN 0.661 nan 8.230 nan 0.000 0.454 235 T N -2.028 112.556 114.554 0.050 0.000 2.944 235 T HA 0.445 4.796 4.350 0.001 0.000 0.284 235 T C 0.746 175.474 174.700 0.047 0.000 1.010 235 T CA 0.201 62.333 62.100 0.053 0.000 1.025 235 T CB 1.011 69.901 68.868 0.037 0.000 1.079 235 T HN 0.774 nan 8.240 nan 0.000 0.516 236 T N 0.741 115.324 114.554 0.049 0.000 2.788 236 T HA -0.063 4.288 4.350 0.001 0.000 0.268 236 T C 1.704 176.418 174.700 0.024 0.000 1.044 236 T CA 1.533 63.657 62.100 0.039 0.000 1.139 236 T CB -0.314 68.583 68.868 0.048 0.000 0.867 236 T HN 0.752 nan 8.240 nan 0.000 0.454 237 E N 0.755 120.969 120.200 0.024 0.000 2.204 237 E HA -0.093 4.258 4.350 0.001 0.000 0.195 237 E C 2.699 179.307 176.600 0.013 0.000 0.990 237 E CA 1.157 57.568 56.400 0.017 0.000 0.821 237 E CB -0.119 29.591 29.700 0.017 0.000 0.750 237 E HN 0.727 nan 8.360 nan 0.000 0.477 238 E N 0.310 120.518 120.200 0.014 0.000 2.153 238 E HA -0.109 4.241 4.350 0.001 0.000 0.194 238 E C 0.851 177.453 176.600 0.004 0.000 0.988 238 E CA 1.400 57.806 56.400 0.010 0.000 0.811 238 E CB -0.606 29.101 29.700 0.013 0.000 0.746 238 E HN 0.311 nan 8.360 nan 0.000 0.466 239 F N 1.222 121.172 119.950 0.000 0.000 2.769 239 F HA 0.563 5.091 4.527 0.001 0.000 0.358 239 F C -2.778 173.014 175.800 -0.014 0.000 1.285 239 F CA -2.136 55.857 58.000 -0.010 0.000 1.199 239 F CB 0.718 39.707 39.000 -0.018 0.000 1.558 239 F HN 0.072 nan 8.300 nan 0.000 0.583 240 P HA 0.603 nan 4.420 nan 0.000 0.278 240 P C -0.899 176.393 177.300 -0.012 0.000 1.238 240 P CA -0.284 62.813 63.100 -0.005 0.000 0.794 240 P CB 1.856 33.556 31.700 0.001 0.000 0.955 241 R N 2.452 122.945 120.500 -0.011 0.000 2.854 241 R HA 0.404 4.744 4.340 0.001 0.000 0.271 241 R C -1.651 174.645 176.300 -0.007 0.000 0.994 241 R CA -2.312 53.777 56.100 -0.018 0.000 0.945 241 R CB -0.447 29.835 30.300 -0.031 0.000 1.194 241 R HN 0.226 nan 8.270 nan 0.000 0.476 242 P HA -0.045 nan 4.420 nan 0.000 0.216 242 P C -0.248 177.051 177.300 -0.001 0.000 1.150 242 P CA 1.161 64.256 63.100 -0.008 0.000 0.837 242 P CB 0.261 31.949 31.700 -0.020 0.000 0.786 243 A N -0.004 122.815 122.820 -0.002 0.000 2.301 243 A HA 0.300 4.620 4.320 0.001 0.000 0.312 243 A C -0.038 177.587 177.584 0.067 0.000 1.182 243 A CA -0.592 51.461 52.037 0.028 0.000 0.826 243 A CB 0.241 19.253 19.000 0.019 0.000 1.134 243 A HN -0.029 nan 8.150 nan 0.000 0.501 244 K N 1.918 122.368 120.400 0.083 0.000 2.447 244 K HA 0.187 4.507 4.320 0.001 0.000 0.281 244 K C -0.142 176.535 176.600 0.128 0.000 1.031 244 K CA 0.565 56.903 56.287 0.086 0.000 1.019 244 K CB 0.515 33.057 32.500 0.071 0.000 0.918 244 K HN 0.623 nan 8.250 nan 0.000 0.476 245 R N 3.091 123.647 120.500 0.093 0.000 2.532 245 R HA 0.307 4.647 4.340 0.001 0.000 0.295 245 R C -2.360 173.935 176.300 -0.007 0.000 0.968 245 R CA -1.966 54.169 56.100 0.059 0.000 0.916 245 R CB 0.990 31.360 30.300 0.116 0.000 1.124 245 R HN 0.402 nan 8.270 nan 0.000 0.463 246 P HA 0.075 nan 4.420 nan 0.000 0.276 246 P C 0.025 177.354 177.300 0.048 0.000 1.230 246 P CA -0.429 62.643 63.100 -0.046 0.000 0.776 246 P CB 1.111 32.739 31.700 -0.120 0.000 0.888 247 K N 0.882 121.324 120.400 0.069 0.000 2.097 247 K HA -0.076 4.244 4.320 0.001 0.000 0.205 247 K C 0.510 177.185 176.600 0.125 0.000 1.050 247 K CA 1.253 57.599 56.287 0.099 0.000 0.938 247 K CB -0.676 31.875 32.500 0.084 0.000 0.718 247 K HN 0.654 nan 8.250 nan 0.000 0.442 248 Y N 0.213 120.489 120.300 -0.040 0.000 2.322 248 Y HA 0.356 4.906 4.550 0.000 0.000 0.324 248 Y C -0.375 175.449 175.900 -0.127 0.000 1.027 248 Y CA -0.961 57.083 58.100 -0.093 0.000 1.179 248 Y CB 1.809 40.209 38.460 -0.101 0.000 1.136 248 Y HN 0.039 nan 8.280 nan 0.000 0.449 249 S N 3.427 118.893 115.700 -0.391 0.000 2.901 249 S HA 0.269 4.739 4.470 0.001 0.000 0.248 249 S C -1.037 173.223 174.600 -0.567 0.000 1.021 249 S CA -0.491 57.516 58.200 -0.322 0.000 1.090 249 S CB -0.366 62.728 63.200 -0.177 0.000 1.039 249 S HN 0.278 nan 8.310 nan 0.000 0.514 250 V N 2.924 122.346 119.914 -0.819 0.000 2.446 250 V HA 0.255 4.375 4.120 0.001 0.000 0.276 250 V C 0.124 175.990 176.094 -0.380 0.000 1.030 250 V CA -0.017 61.875 62.300 -0.681 0.000 1.033 250 V CB 0.408 31.784 31.823 -0.744 0.000 0.993 250 V HN 0.608 nan 8.190 nan 0.000 0.477 251 L N 5.883 126.898 121.223 -0.348 0.000 2.289 251 L HA 0.564 4.904 4.340 0.001 0.000 0.285 251 L C 0.436 177.254 176.870 -0.087 0.000 1.049 251 L CA -0.477 54.213 54.840 -0.251 0.000 0.804 251 L CB 1.245 43.085 42.059 -0.365 0.000 1.195 251 L HN 0.584 nan 8.230 nan 0.000 0.428 252 R N 2.214 122.735 120.500 0.034 0.000 2.308 252 R HA 0.173 4.513 4.340 0.001 0.000 0.305 252 R C -0.241 176.166 176.300 0.178 0.000 1.053 252 R CA -0.613 55.524 56.100 0.061 0.000 0.957 252 R CB 0.625 30.923 30.300 -0.004 0.000 1.022 252 R HN 0.499 nan 8.270 nan 0.000 0.461 253 N N 3.907 122.693 118.700 0.144 0.000 3.254 253 N HA -0.019 4.722 4.740 0.001 0.000 0.308 253 N C -0.882 174.750 175.510 0.203 0.000 1.281 253 N CA 0.072 53.227 53.050 0.175 0.000 1.212 253 N CB -0.316 38.246 38.487 0.125 0.000 1.478 253 N HN 0.446 nan 8.380 nan 0.000 0.548 257 E N 1.293 121.542 120.200 0.082 0.000 2.130 257 E HA -0.173 4.177 4.350 0.001 0.000 0.196 257 E C 1.823 178.425 176.600 0.003 0.000 0.998 257 E CA 1.525 57.963 56.400 0.063 0.000 0.806 257 E CB 0.053 29.835 29.700 0.138 0.000 0.738 257 E HN 0.436 nan 8.360 nan 0.000 0.459 258 L N 0.395 121.571 121.223 -0.079 0.000 2.492 258 L HA 0.001 4.341 4.340 0.001 0.000 0.223 258 L C 2.016 178.864 176.870 -0.037 0.000 1.132 258 L CA 0.703 55.471 54.840 -0.120 0.000 0.850 258 L CB -0.268 41.624 42.059 -0.278 0.000 0.966 258 L HN 0.288 nan 8.230 nan 0.000 0.454 259 T N -5.181 109.383 114.554 0.016 0.000 2.709 259 T HA 0.012 4.363 4.350 0.001 0.000 0.174 259 T C 1.293 176.013 174.700 0.034 0.000 0.774 259 T CA 0.658 62.785 62.100 0.044 0.000 1.309 259 T CB -0.159 68.778 68.868 0.114 0.000 2.586 259 T HN 0.045 nan 8.240 nan 0.000 0.401 260 T N -0.871 113.705 114.554 0.037 0.000 3.105 260 T HA 0.571 4.922 4.350 0.001 0.000 0.253 260 T C 0.929 175.630 174.700 0.002 0.000 1.047 260 T CA 0.173 62.278 62.100 0.009 0.000 0.944 260 T CB -0.416 68.445 68.868 -0.011 0.000 1.016 260 T HN 1.623 nan 8.240 nan 0.000 0.544 261 G N 1.241 110.051 108.800 0.017 0.000 2.885 261 G HA2 0.064 4.025 3.960 0.001 0.000 0.685 261 G HA3 0.064 4.025 3.960 0.001 0.000 0.685 261 G C -1.248 173.661 174.900 0.016 0.000 1.216 261 G CA -0.866 44.243 45.100 0.016 0.000 0.790 261 G HN 0.293 nan 8.290 nan 0.000 0.631 262 D N 1.464 121.882 120.400 0.030 0.000 2.402 262 D HA 0.287 4.928 4.640 0.001 0.000 0.235 262 D C 1.968 178.276 176.300 0.013 0.000 1.226 262 D CA -0.246 53.773 54.000 0.031 0.000 0.918 262 D CB 0.019 40.849 40.800 0.050 0.000 1.043 262 D HN 0.718 nan 8.370 nan 0.000 0.506 263 I N 0.727 121.295 120.570 -0.003 0.000 3.564 263 I HA 0.083 4.253 4.170 0.001 0.000 0.294 263 I C 0.822 176.935 176.117 -0.007 0.000 1.289 263 I CA -0.350 60.944 61.300 -0.009 0.000 1.325 263 I CB -0.608 37.378 38.000 -0.024 0.000 1.039 263 I HN 0.153 nan 8.210 nan 0.000 0.474 264 T N -0.002 114.550 114.554 -0.002 0.000 2.802 264 T HA 0.348 4.698 4.350 0.001 0.000 0.305 264 T C 0.292 174.996 174.700 0.007 0.000 1.053 264 T CA -0.418 61.682 62.100 -0.001 0.000 1.058 264 T CB 1.014 69.882 68.868 -0.001 0.000 0.988 264 T HN 0.360 nan 8.240 nan 0.000 0.539 265 R N 0.397 120.904 120.500 0.012 0.000 2.758 265 R HA 0.368 4.708 4.340 0.001 0.000 0.265 265 R C 0.049 176.364 176.300 0.026 0.000 1.016 265 R CA -1.022 55.087 56.100 0.014 0.000 1.040 265 R CB 0.752 31.061 30.300 0.016 0.000 1.152 265 R HN 0.658 nan 8.270 nan 0.000 0.503 266 E N 2.496 122.700 120.200 0.007 0.000 2.502 266 E HA -0.166 4.185 4.350 0.001 0.000 0.261 266 E C 1.007 177.613 176.600 0.011 0.000 0.974 266 E CA 0.292 56.689 56.400 -0.004 0.000 0.936 266 E CB 0.336 29.987 29.700 -0.081 0.000 0.926 266 E HN 0.707 nan 8.360 nan 0.000 0.459 267 W N 4.792 126.062 121.300 -0.051 0.000 2.350 267 W HA -0.176 4.485 4.660 0.000 0.000 0.289 267 W C 0.868 177.386 176.519 -0.002 0.000 1.215 267 W CA 0.616 57.930 57.345 -0.051 0.000 1.236 267 W CB -0.367 29.011 29.460 -0.137 0.000 1.130 267 W HN 0.384 nan 8.180 nan 0.000 0.541 268 K N 0.803 120.771 120.400 -0.719 0.000 2.217 268 K HA -0.163 4.157 4.320 0.001 0.000 0.202 268 K C 2.127 178.590 176.600 -0.228 0.000 1.051 268 K CA 1.621 57.503 56.287 -0.676 0.000 0.952 268 K CB -0.252 31.723 32.500 -0.876 0.000 0.736 268 K HN 0.212 nan 8.250 nan 0.000 0.453 269 E N 0.635 120.746 120.200 -0.148 0.000 2.047 269 E HA -0.131 4.220 4.350 0.001 0.000 0.191 269 E C 1.762 178.388 176.600 0.044 0.000 0.987 269 E CA 1.146 57.519 56.400 -0.044 0.000 0.799 269 E CB 0.169 29.846 29.700 -0.038 0.000 0.752 269 E HN 0.074 nan 8.360 nan 0.000 0.449 270 S N 0.858 116.613 115.700 0.091 0.000 2.370 270 S HA -0.172 4.298 4.470 0.001 0.000 0.226 270 S C 1.831 176.613 174.600 0.303 0.000 1.033 270 S CA 1.043 59.352 58.200 0.182 0.000 1.011 270 S CB -0.291 63.019 63.200 0.184 0.000 0.852 270 S HN 0.268 nan 8.310 nan 0.000 0.457 271 L N 2.018 123.419 121.223 0.296 0.000 2.056 271 L HA 0.062 4.402 4.340 0.001 0.000 0.207 271 L C 2.118 179.115 176.870 0.212 0.000 1.078 271 L CA 1.815 56.830 54.840 0.291 0.000 0.749 271 L CB -0.600 41.617 42.059 0.264 0.000 0.901 271 L HN 0.130 nan 8.230 nan 0.000 0.433 272 K N -0.400 120.071 120.400 0.118 0.000 2.063 272 K HA -0.269 4.051 4.320 0.001 0.000 0.208 272 K C 2.152 178.814 176.600 0.103 0.000 1.048 272 K CA 1.834 58.168 56.287 0.079 0.000 0.928 272 K CB -0.236 32.278 32.500 0.023 0.000 0.713 272 K HN 0.545 nan 8.250 nan 0.000 0.442 273 E N -0.578 119.701 120.200 0.131 0.000 2.085 273 E HA -0.255 4.096 4.350 0.001 0.000 0.194 273 E C 1.888 178.600 176.600 0.187 0.000 0.994 273 E CA 1.270 57.751 56.400 0.134 0.000 0.801 273 E CB -0.211 29.570 29.700 0.136 0.000 0.743 273 E HN 0.453 nan 8.360 nan 0.000 0.453 274 Y N 1.030 121.414 120.300 0.140 0.000 2.163 274 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 274 Y C 2.078 178.032 175.900 0.089 0.000 1.136 274 Y CA 1.378 59.576 58.100 0.163 0.000 1.147 274 Y CB -0.130 38.514 38.460 0.307 0.000 0.987 274 Y HN 0.061 nan 8.280 nan 0.000 0.509 275 I N 0.527 121.139 120.570 0.071 0.000 2.208 275 I HA -0.298 3.872 4.170 0.001 0.000 0.245 275 I C 1.823 177.895 176.117 -0.075 0.000 1.097 275 I CA 1.616 62.886 61.300 -0.049 0.000 1.363 275 I CB -1.302 36.713 38.000 0.025 0.000 1.051 275 I HN 0.281 nan 8.210 nan 0.000 0.413 276 D N 0.731 121.119 120.400 -0.021 0.000 2.104 276 D HA -0.186 4.455 4.640 0.001 0.000 0.194 276 D C 2.179 178.449 176.300 -0.050 0.000 0.994 276 D CA 0.919 54.906 54.000 -0.022 0.000 0.830 276 D CB -0.428 40.377 40.800 0.007 0.000 0.959 276 D HN 0.176 nan 8.370 nan 0.000 0.452 277 L N 0.594 121.778 121.223 -0.065 0.000 2.042 277 L HA -0.137 4.203 4.340 0.001 0.000 0.210 277 L C 2.173 178.960 176.870 -0.139 0.000 1.076 277 L CA 1.368 56.158 54.840 -0.083 0.000 0.749 277 L CB -0.441 41.578 42.059 -0.066 0.000 0.893 277 L HN 0.047 nan 8.230 nan 0.000 0.432 278 L N -1.026 120.052 121.223 -0.242 0.000 2.056 278 L HA -0.155 4.185 4.340 0.001 0.000 0.207 278 L C 1.534 178.334 176.870 -0.118 0.000 1.078 278 L CA 0.792 55.497 54.840 -0.225 0.000 0.749 278 L CB -0.474 41.404 42.059 -0.301 0.000 0.901 278 L HN 0.444 nan 8.230 nan 0.000 0.433 279 Q N 0.000 119.745 119.800 -0.092 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 279 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 279 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481