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 3imf_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXKEKVVII TGGSSGXGKG XATRFAKEGA RVVITGRTKE KLEEAKLEIE DATA SEQUENCE QFPGQILTVQ XDVRNTDDIQ KXIEQIDEKF GRIDILINNA AGNFICPAED DATA SEQUENCE LSVNGWNSVI NIVLNGTFYC SQAIGKYWIE KGIKGNIINX VATYAWDAGP DATA SEQUENCE GVIHSAAAKA GVLAXTKTLA VEWGRKYGIR VNAIAPGPIE RTGGAXXXXX DATA SEQUENCE XXEXAKRTIQ SVPLGRLGTP EEIAGLAYYL CSDEAAYING TCXTXDGGQH DATA SEQUENCE LHQYP 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.505 175.510 -0.008 0.000 1.280 -1 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 -1 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 3 E N 1.116 121.337 120.200 0.035 0.000 2.474 3 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 3 E C -0.533 176.072 176.600 0.009 0.000 1.039 3 E CA 0.167 56.579 56.400 0.019 0.000 0.881 3 E CB 0.709 30.419 29.700 0.016 0.000 0.970 3 E HN 0.086 nan 8.360 nan 0.000 0.486 4 K N 0.970 121.380 120.400 0.015 0.000 2.087 4 K HA 0.426 4.745 4.320 -0.000 0.000 0.255 4 K C -0.588 175.983 176.600 -0.049 0.000 0.988 4 K CA -0.540 55.748 56.287 0.002 0.000 0.915 4 K CB 2.331 34.848 32.500 0.027 0.000 1.043 4 K HN -0.190 nan 8.250 nan 0.000 0.457 5 V N 2.518 122.405 119.914 -0.044 0.000 2.409 5 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 5 V C -0.664 175.399 176.094 -0.052 0.000 1.020 5 V CA -0.856 61.392 62.300 -0.087 0.000 0.848 5 V CB 1.703 33.511 31.823 -0.024 0.000 0.990 5 V HN 0.431 nan 8.190 nan 0.000 0.430 6 V N 6.475 126.320 119.914 -0.116 0.000 2.448 6 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 6 V C -0.217 175.801 176.094 -0.127 0.000 1.025 6 V CA -0.491 61.695 62.300 -0.189 0.000 0.859 6 V CB 1.912 33.462 31.823 -0.456 0.000 0.988 6 V HN 0.670 nan 8.190 nan 0.000 0.431 7 I N 5.720 126.236 120.570 -0.089 0.000 2.354 7 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 7 I C -0.631 175.445 176.117 -0.067 0.000 0.989 7 I CA -0.350 60.914 61.300 -0.060 0.000 1.188 7 I CB 1.558 39.526 38.000 -0.053 0.000 1.342 7 I HN 0.442 nan 8.210 nan 0.000 0.457 8 I N 5.413 125.956 120.570 -0.045 0.000 2.439 8 I HA 0.201 4.371 4.170 -0.000 0.000 0.283 8 I C 0.324 176.438 176.117 -0.006 0.000 1.023 8 I CA -0.555 60.732 61.300 -0.021 0.000 1.100 8 I CB 1.912 39.910 38.000 -0.004 0.000 1.238 8 I HN 0.567 nan 8.210 nan 0.000 0.445 9 T N 1.378 115.930 114.554 -0.004 0.000 2.913 9 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 9 T C 1.132 175.838 174.700 0.011 0.000 1.029 9 T CA 0.205 62.305 62.100 -0.000 0.000 1.104 9 T CB 1.461 70.327 68.868 -0.003 0.000 0.964 9 T HN 1.058 nan 8.240 nan 0.000 0.532 10 G N 1.315 110.122 108.800 0.011 0.000 2.273 10 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.280 10 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.280 10 G C 0.789 175.702 174.900 0.022 0.000 1.047 10 G CA 0.062 45.173 45.100 0.018 0.000 0.869 10 G HN 1.467 nan 8.290 nan 0.000 0.502 11 G N -0.285 108.526 108.800 0.019 0.000 3.088 11 G HA2 0.319 4.279 3.960 -0.000 0.000 0.212 11 G HA3 0.319 4.279 3.960 -0.000 0.000 0.212 11 G C 1.573 176.488 174.900 0.024 0.000 1.173 11 G CA 1.351 46.466 45.100 0.026 0.000 0.779 11 G HN 1.425 nan 8.290 nan 0.000 0.540 12 S N -0.419 115.293 115.700 0.019 0.000 2.528 12 S HA 0.285 4.755 4.470 -0.000 0.000 0.219 12 S C 0.992 175.603 174.600 0.019 0.000 0.985 12 S CA 0.479 58.689 58.200 0.017 0.000 0.914 12 S CB 0.063 63.270 63.200 0.012 0.000 0.776 12 S HN 0.614 nan 8.310 nan 0.000 0.526 13 S N -0.830 114.883 115.700 0.023 0.000 2.625 13 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 13 S C 0.305 174.922 174.600 0.028 0.000 1.161 13 S CA -0.310 57.904 58.200 0.023 0.000 0.820 13 S CB 0.771 63.984 63.200 0.022 0.000 1.137 13 S HN 1.624 nan 8.310 nan 0.000 0.470 17 K N 1.435 121.865 120.400 0.051 0.000 2.155 17 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 17 K C 1.597 178.228 176.600 0.053 0.000 1.052 17 K CA 1.005 57.320 56.287 0.047 0.000 0.948 17 K CB -0.477 32.042 32.500 0.032 0.000 0.728 17 K HN 0.307 nan 8.250 nan 0.000 0.448 21 T N 0.581 115.183 114.554 0.080 0.000 2.746 21 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 21 T C 2.004 176.707 174.700 0.005 0.000 1.039 21 T CA 1.923 64.043 62.100 0.033 0.000 1.142 21 T CB -0.238 68.637 68.868 0.012 0.000 0.866 21 T HN 0.441 nan 8.240 nan 0.000 0.444 22 R N 0.764 121.249 120.500 -0.026 0.000 2.066 22 R HA 0.047 4.386 4.340 -0.000 0.000 0.232 22 R C 1.930 178.116 176.300 -0.190 0.000 1.131 22 R CA 1.500 57.497 56.100 -0.172 0.000 0.955 22 R CB -1.111 29.020 30.300 -0.282 0.000 0.851 22 R HN 0.385 nan 8.270 nan 0.000 0.432 23 F N 0.392 120.341 119.950 -0.002 0.000 2.171 23 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 23 F C 2.384 178.196 175.800 0.020 0.000 1.090 23 F CA 1.422 59.456 58.000 0.056 0.000 1.293 23 F CB -0.708 38.350 39.000 0.097 0.000 1.013 23 F HN 0.207 nan 8.300 nan 0.000 0.486 24 A N -0.433 122.485 122.820 0.164 0.000 1.930 24 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 24 A C 2.185 179.801 177.584 0.053 0.000 1.175 24 A CA 1.626 53.706 52.037 0.072 0.000 0.627 24 A CB -0.658 18.353 19.000 0.017 0.000 0.815 24 A HN 0.332 nan 8.150 nan 0.000 0.443 25 K N -0.352 120.053 120.400 0.009 0.000 2.211 25 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 25 K C 1.095 177.681 176.600 -0.023 0.000 1.050 25 K CA 1.165 57.442 56.287 -0.017 0.000 0.945 25 K CB 0.036 32.498 32.500 -0.063 0.000 0.732 25 K HN 0.380 nan 8.250 nan 0.000 0.451 26 E N -0.795 119.380 120.200 -0.042 0.000 2.489 26 E HA 0.024 4.373 4.350 -0.000 0.000 0.193 26 E C 0.837 177.496 176.600 0.099 0.000 1.057 26 E CA 0.713 57.104 56.400 -0.015 0.000 0.866 26 E CB 0.865 30.516 29.700 -0.081 0.000 0.916 26 E HN 0.553 nan 8.360 nan 0.000 0.500 27 G N 1.127 110.006 108.800 0.132 0.000 2.175 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 27 G C 0.542 175.565 174.900 0.205 0.000 0.982 27 G CA 0.121 45.338 45.100 0.195 0.000 0.641 27 G HN 0.509 nan 8.290 nan 0.000 0.527 28 A N -0.047 122.879 122.820 0.177 0.000 2.366 28 A HA 0.748 5.068 4.320 -0.000 0.000 0.249 28 A C 0.742 178.339 177.584 0.021 0.000 1.084 28 A CA 0.066 52.175 52.037 0.120 0.000 0.794 28 A CB 0.320 19.430 19.000 0.182 0.000 1.034 28 A HN 0.514 nan 8.150 nan 0.000 0.491 29 R N -0.076 120.354 120.500 -0.118 0.000 2.340 29 R HA 0.486 4.826 4.340 -0.000 0.000 0.300 29 R C -1.173 174.995 176.300 -0.219 0.000 1.069 29 R CA -0.173 55.737 56.100 -0.318 0.000 0.984 29 R CB 1.092 30.889 30.300 -0.838 0.000 1.003 29 R HN 0.424 nan 8.270 nan 0.000 0.459 30 V N 3.784 123.619 119.914 -0.132 0.000 2.588 30 V HA 0.316 4.435 4.120 -0.000 0.000 0.304 30 V C -0.459 175.645 176.094 0.018 0.000 1.042 30 V CA -0.895 61.372 62.300 -0.054 0.000 0.877 30 V CB 2.111 33.925 31.823 -0.015 0.000 0.996 30 V HN 0.432 nan 8.190 nan 0.000 0.425 31 V N 6.207 126.139 119.914 0.030 0.000 2.347 31 V HA 0.525 4.645 4.120 -0.000 0.000 0.280 31 V C -0.084 176.018 176.094 0.013 0.000 1.021 31 V CA -0.410 61.925 62.300 0.057 0.000 0.847 31 V CB 1.367 33.230 31.823 0.066 0.000 0.990 31 V HN 0.786 nan 8.190 nan 0.000 0.444 32 I N 2.614 123.192 120.570 0.014 0.000 2.441 32 I HA 0.863 5.033 4.170 -0.000 0.000 0.295 32 I C 0.183 176.301 176.117 0.002 0.000 0.994 32 I CA -0.310 60.994 61.300 0.007 0.000 1.144 32 I CB 2.159 40.166 38.000 0.012 0.000 1.314 32 I HN 0.626 nan 8.210 nan 0.000 0.445 33 T N 1.821 116.375 114.554 -0.001 0.000 2.940 33 T HA 0.938 5.287 4.350 -0.000 0.000 0.288 33 T C -0.093 174.608 174.700 0.001 0.000 1.033 33 T CA -0.527 61.570 62.100 -0.004 0.000 1.033 33 T CB 1.825 70.688 68.868 -0.010 0.000 1.079 33 T HN 1.240 nan 8.240 nan 0.000 0.496 34 G N 0.392 109.192 108.800 0.000 0.000 2.466 34 G HA2 0.422 4.381 3.960 -0.000 0.000 0.291 34 G HA3 0.422 4.381 3.960 -0.000 0.000 0.291 34 G C -0.225 174.676 174.900 0.002 0.000 1.460 34 G CA -0.967 44.135 45.100 0.004 0.000 0.791 34 G HN 0.612 nan 8.290 nan 0.000 0.505 35 R N -0.862 119.640 120.500 0.003 0.000 2.312 35 R HA 0.181 4.521 4.340 -0.000 0.000 0.205 35 R C 0.015 176.314 176.300 -0.000 0.000 0.904 35 R CA 0.447 56.548 56.100 0.002 0.000 1.052 35 R CB 0.650 30.952 30.300 0.003 0.000 1.014 35 R HN 0.386 nan 8.270 nan 0.000 0.503 36 T N 0.794 115.348 114.554 0.000 0.000 2.809 36 T HA 0.178 4.528 4.350 -0.000 0.000 0.284 36 T C 0.600 175.299 174.700 -0.001 0.000 0.992 36 T CA -0.628 61.471 62.100 -0.001 0.000 0.957 36 T CB 2.820 71.688 68.868 0.001 0.000 0.942 36 T HN -0.013 nan 8.240 nan 0.000 0.439 37 K N 2.364 122.762 120.400 -0.003 0.000 2.044 37 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 37 K C 1.653 178.252 176.600 -0.002 0.000 1.049 37 K CA 1.537 57.822 56.287 -0.004 0.000 0.927 37 K CB 0.153 32.650 32.500 -0.005 0.000 0.713 37 K HN 0.460 nan 8.250 nan 0.000 0.443 38 E N 0.953 121.152 120.200 -0.002 0.000 2.051 38 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 38 E C 1.985 178.586 176.600 0.001 0.000 0.991 38 E CA 1.279 57.678 56.400 -0.000 0.000 0.799 38 E CB -0.076 29.624 29.700 -0.000 0.000 0.748 38 E HN 0.385 nan 8.360 nan 0.000 0.449 39 K N 0.584 120.985 120.400 0.002 0.000 2.026 39 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 39 K C 2.444 179.046 176.600 0.004 0.000 1.048 39 K CA 0.876 57.166 56.287 0.004 0.000 0.929 39 K CB -0.264 32.240 32.500 0.006 0.000 0.713 39 K HN 0.058 nan 8.250 nan 0.000 0.439 40 L N 1.171 122.396 121.223 0.003 0.000 2.012 40 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 40 L C 2.432 179.302 176.870 0.001 0.000 1.073 40 L CA 1.160 56.002 54.840 0.002 0.000 0.748 40 L CB -0.365 41.694 42.059 -0.000 0.000 0.891 40 L HN 0.174 nan 8.230 nan 0.000 0.431 41 E N -0.198 120.002 120.200 -0.001 0.000 2.106 41 E HA -0.236 4.113 4.350 -0.000 0.000 0.192 41 E C 1.968 178.568 176.600 -0.000 0.000 0.984 41 E CA 0.942 57.341 56.400 -0.001 0.000 0.806 41 E CB -0.105 29.594 29.700 -0.002 0.000 0.750 41 E HN 0.514 nan 8.360 nan 0.000 0.458 42 E N 0.662 120.863 120.200 0.001 0.000 2.051 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 42 E C 1.985 178.587 176.600 0.003 0.000 0.991 42 E CA 1.085 57.487 56.400 0.003 0.000 0.799 42 E CB -0.007 29.695 29.700 0.004 0.000 0.748 42 E HN 0.152 nan 8.360 nan 0.000 0.449 43 A N 1.577 124.399 122.820 0.004 0.000 1.902 43 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 43 A C 2.114 179.699 177.584 0.002 0.000 1.181 43 A CA 1.855 53.895 52.037 0.006 0.000 0.623 43 A CB -0.537 18.469 19.000 0.010 0.000 0.818 43 A HN 0.260 nan 8.150 nan 0.000 0.443 44 K N -0.230 120.169 120.400 -0.002 0.000 1.991 44 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 44 K C 1.915 178.508 176.600 -0.012 0.000 1.049 44 K CA 1.672 57.953 56.287 -0.009 0.000 0.932 44 K CB -0.402 32.092 32.500 -0.009 0.000 0.717 44 K HN 0.431 nan 8.250 nan 0.000 0.441 45 L N 0.901 122.120 121.223 -0.007 0.000 2.043 45 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 45 L C 2.734 179.602 176.870 -0.004 0.000 1.075 45 L CA 1.798 56.636 54.840 -0.005 0.000 0.752 45 L CB -0.438 41.621 42.059 -0.001 0.000 0.891 45 L HN 0.483 nan 8.230 nan 0.000 0.432 46 E N 0.128 120.327 120.200 -0.002 0.000 2.106 46 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 46 E C 1.990 178.588 176.600 -0.002 0.000 0.984 46 E CA 1.156 57.557 56.400 0.000 0.000 0.806 46 E CB 0.184 29.886 29.700 0.003 0.000 0.750 46 E HN 0.356 nan 8.360 nan 0.000 0.458 47 I N 1.106 121.673 120.570 -0.006 0.000 3.265 47 I HA 0.030 4.200 4.170 -0.000 0.000 0.282 47 I C 0.808 176.909 176.117 -0.026 0.000 1.207 47 I CA 0.260 61.555 61.300 -0.008 0.000 1.449 47 I CB 0.075 38.074 38.000 -0.001 0.000 1.121 47 I HN 0.031 nan 8.210 nan 0.000 0.442 48 E N 1.237 121.411 120.200 -0.043 0.000 2.366 48 E HA -0.047 4.303 4.350 -0.000 0.000 0.266 48 E C 0.651 177.213 176.600 -0.063 0.000 1.015 48 E CA 0.038 56.384 56.400 -0.089 0.000 0.906 48 E CB 0.578 30.222 29.700 -0.094 0.000 0.979 48 E HN 0.176 nan 8.360 nan 0.000 0.443 49 Q N 3.242 122.989 119.800 -0.089 0.000 2.339 49 Q HA 0.118 4.458 4.340 -0.000 0.000 0.205 49 Q C -0.087 176.012 176.000 0.165 0.000 0.925 49 Q CA 0.595 56.427 55.803 0.050 0.000 0.898 49 Q CB 0.296 29.115 28.738 0.135 0.000 1.013 49 Q HN 0.525 nan 8.270 nan 0.000 0.504 50 F N -1.919 118.045 119.950 0.023 0.000 2.645 50 F HA 0.659 5.186 4.527 -0.000 0.000 0.310 50 F C -3.004 172.816 175.800 0.034 0.000 1.102 50 F CA -3.197 54.818 58.000 0.025 0.000 0.952 50 F CB 0.650 39.664 39.000 0.022 0.000 1.326 50 F HN -0.324 nan 8.300 nan 0.000 0.456 51 P HA 0.271 nan 4.420 nan 0.000 0.264 51 P C 0.657 178.030 177.300 0.122 0.000 1.193 51 P CA 1.560 64.728 63.100 0.112 0.000 0.763 51 P CB 0.848 32.626 31.700 0.131 0.000 0.810 52 G N 2.312 111.133 108.800 0.035 0.000 2.179 52 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 52 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 52 G C 1.054 175.979 174.900 0.041 0.000 0.977 52 G CA 0.447 45.599 45.100 0.088 0.000 0.641 52 G HN 0.577 nan 8.290 nan 0.000 0.533 53 Q N -0.700 118.909 119.800 -0.317 0.000 2.123 53 Q HA 0.109 4.448 4.340 -0.000 0.000 0.199 53 Q C 0.888 176.768 176.000 -0.199 0.000 0.966 53 Q CA 0.777 56.239 55.803 -0.569 0.000 0.845 53 Q CB -0.006 27.953 28.738 -1.298 0.000 0.907 53 Q HN 0.506 nan 8.270 nan 0.000 0.439 54 I N 1.963 122.468 120.570 -0.108 0.000 2.377 54 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 54 I C -0.568 175.590 176.117 0.067 0.000 0.987 54 I CA -0.898 60.393 61.300 -0.014 0.000 1.185 54 I CB 1.333 39.307 38.000 -0.043 0.000 1.341 54 I HN 0.106 nan 8.210 nan 0.000 0.455 55 L N 7.122 128.415 121.223 0.116 0.000 2.319 55 L HA 0.525 4.864 4.340 -0.000 0.000 0.281 55 L C 0.244 177.135 176.870 0.034 0.000 1.005 55 L CA -0.042 54.845 54.840 0.079 0.000 0.828 55 L CB 1.371 43.492 42.059 0.104 0.000 1.227 55 L HN 0.756 nan 8.230 nan 0.000 0.415 56 T N 2.192 116.751 114.554 0.007 0.000 2.845 56 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 56 T C -0.350 174.342 174.700 -0.012 0.000 0.980 56 T CA -0.701 61.399 62.100 -0.001 0.000 1.071 56 T CB 1.379 70.245 68.868 -0.004 0.000 0.941 56 T HN 0.356 nan 8.240 nan 0.000 0.487 57 V N 3.395 123.301 119.914 -0.013 0.000 2.482 57 V HA 0.397 4.516 4.120 -0.000 0.000 0.295 57 V C 0.160 176.244 176.094 -0.017 0.000 1.026 57 V CA -0.895 61.392 62.300 -0.022 0.000 0.856 57 V CB 1.310 33.116 31.823 -0.029 0.000 1.001 57 V HN 1.044 nan 8.190 nan 0.000 0.424 61 V N 2.749 122.689 119.914 0.043 0.000 3.026 61 V HA -0.063 4.057 4.120 -0.000 0.000 0.265 61 V C 1.694 177.881 176.094 0.155 0.000 1.121 61 V CA 1.241 63.582 62.300 0.068 0.000 1.142 61 V CB -0.628 31.216 31.823 0.036 0.000 0.730 61 V HN 0.471 nan 8.190 nan 0.000 0.503 62 R N 1.047 121.634 120.500 0.145 0.000 2.299 62 R HA 0.172 4.512 4.340 -0.000 0.000 0.197 62 R C 0.878 177.315 176.300 0.228 0.000 0.971 62 R CA 0.291 56.540 56.100 0.249 0.000 1.030 62 R CB -0.224 30.167 30.300 0.153 0.000 0.932 62 R HN 0.520 nan 8.270 nan 0.000 0.477 63 N N 1.152 119.918 118.700 0.109 0.000 2.501 63 N HA -0.003 4.737 4.740 -0.000 0.000 0.245 63 N C 0.625 176.115 175.510 -0.033 0.000 0.974 63 N CA 0.040 53.100 53.050 0.017 0.000 0.941 63 N CB 1.546 40.038 38.487 0.008 0.000 1.122 63 N HN 0.041 nan 8.380 nan 0.000 0.507 64 T N 0.213 114.686 114.554 -0.135 0.000 2.962 64 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 64 T C 0.905 175.546 174.700 -0.099 0.000 1.088 64 T CA 0.959 62.961 62.100 -0.163 0.000 1.127 64 T CB 0.148 68.843 68.868 -0.288 0.000 0.883 64 T HN 0.308 nan 8.240 nan 0.000 0.493 65 D N 1.645 121.999 120.400 -0.077 0.000 2.123 65 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 65 D C 1.887 178.157 176.300 -0.050 0.000 0.976 65 D CA 1.007 54.972 54.000 -0.059 0.000 0.831 65 D CB -0.427 40.345 40.800 -0.047 0.000 0.974 65 D HN 0.328 nan 8.370 nan 0.000 0.469 66 D N 0.419 120.794 120.400 -0.040 0.000 2.123 66 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 66 D C 2.251 178.524 176.300 -0.045 0.000 0.992 66 D CA 0.446 54.425 54.000 -0.035 0.000 0.833 66 D CB -0.223 40.565 40.800 -0.020 0.000 0.954 66 D HN 0.267 nan 8.370 nan 0.000 0.455 67 I N 0.237 120.779 120.570 -0.047 0.000 2.179 67 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 67 I C 2.415 178.481 176.117 -0.086 0.000 1.088 67 I CA 0.926 62.189 61.300 -0.062 0.000 1.357 67 I CB -0.159 37.812 38.000 -0.048 0.000 1.051 67 I HN -0.049 nan 8.210 nan 0.000 0.409 68 Q N 1.692 121.444 119.800 -0.080 0.000 2.084 68 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 68 Q C 0.918 176.872 176.000 -0.077 0.000 0.978 68 Q CA 1.499 57.254 55.803 -0.081 0.000 0.844 68 Q CB -0.097 28.601 28.738 -0.066 0.000 0.898 68 Q HN 0.325 nan 8.270 nan 0.000 0.426 72 E N 1.769 121.901 120.200 -0.114 0.000 2.058 72 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 72 E C 1.822 178.373 176.600 -0.082 0.000 0.997 72 E CA 1.930 58.289 56.400 -0.069 0.000 0.801 72 E CB -0.013 29.656 29.700 -0.052 0.000 0.746 72 E HN 0.437 nan 8.360 nan 0.000 0.450 73 Q N 0.708 120.448 119.800 -0.101 0.000 2.050 73 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 73 Q C 2.202 178.103 176.000 -0.166 0.000 0.980 73 Q CA 1.336 57.067 55.803 -0.121 0.000 0.840 73 Q CB -0.027 28.642 28.738 -0.115 0.000 0.898 73 Q HN 0.306 nan 8.270 nan 0.000 0.424 74 I N 0.598 121.073 120.570 -0.158 0.000 2.202 74 I HA -0.237 3.932 4.170 -0.000 0.000 0.242 74 I C 2.049 178.116 176.117 -0.084 0.000 1.091 74 I CA 1.444 62.656 61.300 -0.147 0.000 1.368 74 I CB -0.333 37.623 38.000 -0.074 0.000 1.058 74 I HN 0.300 nan 8.210 nan 0.000 0.410 75 D N 0.819 121.178 120.400 -0.069 0.000 2.144 75 D HA -0.269 4.370 4.640 -0.000 0.000 0.199 75 D C 2.134 178.452 176.300 0.031 0.000 0.984 75 D CA 1.371 55.398 54.000 0.045 0.000 0.834 75 D CB 0.056 40.922 40.800 0.110 0.000 0.955 75 D HN 0.316 nan 8.370 nan 0.000 0.465 76 E N -0.220 119.960 120.200 -0.033 0.000 2.072 76 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 76 E C 1.966 178.519 176.600 -0.078 0.000 0.982 76 E CA 0.763 57.138 56.400 -0.042 0.000 0.803 76 E CB 0.046 29.710 29.700 -0.059 0.000 0.755 76 E HN 0.147 nan 8.360 nan 0.000 0.453 77 K N -0.885 119.398 120.400 -0.195 0.000 2.044 77 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 77 K C 1.453 177.935 176.600 -0.198 0.000 1.049 77 K CA 1.112 57.198 56.287 -0.334 0.000 0.945 77 K CB 0.069 32.136 32.500 -0.720 0.000 0.724 77 K HN 0.087 nan 8.250 nan 0.000 0.440 78 F N -0.787 119.180 119.950 0.028 0.000 2.678 78 F HA 0.320 4.847 4.527 -0.000 0.000 0.291 78 F C 1.474 177.310 175.800 0.060 0.000 1.123 78 F CA 0.308 58.334 58.000 0.044 0.000 1.395 78 F CB 0.378 39.401 39.000 0.039 0.000 1.121 78 F HN 0.298 nan 8.300 nan 0.000 0.592 79 G N 1.336 110.269 108.800 0.222 0.000 2.189 79 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 79 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 79 G C 0.388 175.427 174.900 0.232 0.000 0.975 79 G CA 0.487 45.700 45.100 0.187 0.000 0.644 79 G HN 0.590 nan 8.290 nan 0.000 0.537 80 R N -1.509 119.157 120.500 0.276 0.000 2.712 80 R HA 0.774 5.114 4.340 -0.000 0.000 0.272 80 R C -1.585 174.888 176.300 0.289 0.000 1.032 80 R CA -1.213 55.073 56.100 0.310 0.000 0.874 80 R CB 0.956 31.377 30.300 0.201 0.000 1.256 80 R HN 0.367 nan 8.270 nan 0.000 0.468 81 I N 1.097 121.899 120.570 0.386 0.000 2.571 81 I HA 0.235 4.404 4.170 -0.000 0.000 0.289 81 I C -0.866 175.551 176.117 0.500 0.000 1.115 81 I CA -0.543 60.955 61.300 0.331 0.000 1.045 81 I CB 2.469 40.566 38.000 0.163 0.000 1.238 81 I HN 0.774 nan 8.210 nan 0.000 0.424 82 D N 4.891 125.462 120.400 0.286 0.000 2.463 82 D HA 0.368 5.008 4.640 -0.000 0.000 0.237 82 D C -0.098 176.286 176.300 0.140 0.000 1.013 82 D CA 0.652 54.731 54.000 0.131 0.000 0.910 82 D CB 0.924 41.734 40.800 0.016 0.000 1.080 82 D HN 0.251 nan 8.370 nan 0.000 0.498 83 I N 1.012 121.705 120.570 0.204 0.000 2.619 83 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 83 I C -1.671 174.548 176.117 0.170 0.000 1.100 83 I CA -1.120 60.273 61.300 0.157 0.000 1.043 83 I CB 2.889 40.842 38.000 -0.078 0.000 1.239 83 I HN -0.169 nan 8.210 nan 0.000 0.420 84 L N 7.574 128.935 121.223 0.231 0.000 2.349 84 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 84 L C -1.221 175.688 176.870 0.065 0.000 0.996 84 L CA -0.071 54.828 54.840 0.097 0.000 0.825 84 L CB 1.309 43.400 42.059 0.055 0.000 1.243 84 L HN 0.412 nan 8.230 nan 0.000 0.412 85 I N 5.166 125.742 120.570 0.010 0.000 2.354 85 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 85 I C -0.350 175.779 176.117 0.020 0.000 1.007 85 I CA -0.538 60.777 61.300 0.025 0.000 1.167 85 I CB 0.988 39.001 38.000 0.022 0.000 1.320 85 I HN 0.558 nan 8.210 nan 0.000 0.458 86 N N 5.482 124.198 118.700 0.028 0.000 2.482 86 N HA 0.061 4.801 4.740 -0.000 0.000 0.242 86 N C 0.379 175.901 175.510 0.020 0.000 1.100 86 N CA 0.179 53.239 53.050 0.016 0.000 0.946 86 N CB 0.974 39.470 38.487 0.014 0.000 1.227 86 N HN 0.612 nan 8.380 nan 0.000 0.508 87 N N 1.546 120.258 118.700 0.019 0.000 2.503 87 N HA 0.070 4.810 4.740 -0.000 0.000 0.210 87 N C 0.032 175.554 175.510 0.020 0.000 1.077 87 N CA -0.151 52.914 53.050 0.024 0.000 0.855 87 N CB 0.205 38.712 38.487 0.034 0.000 1.323 87 N HN 0.420 nan 8.380 nan 0.000 0.452 88 A N 0.517 123.347 122.820 0.016 0.000 2.608 88 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 88 A C 0.234 177.828 177.584 0.017 0.000 1.018 88 A CA 0.922 52.969 52.037 0.016 0.000 0.766 88 A CB -0.650 18.357 19.000 0.011 0.000 0.928 88 A HN 0.609 nan 8.150 nan 0.000 0.512 89 A N 1.489 124.325 122.820 0.026 0.000 2.601 89 A HA 0.834 5.154 4.320 -0.000 0.000 0.291 89 A C -0.193 177.424 177.584 0.055 0.000 1.075 89 A CA -0.023 52.034 52.037 0.033 0.000 0.671 89 A CB 0.942 19.963 19.000 0.034 0.000 1.277 89 A HN 2.333 nan 8.150 nan 0.000 0.417 90 G N 0.428 109.274 108.800 0.077 0.000 2.707 90 G HA2 0.561 4.521 3.960 -0.000 0.000 0.299 90 G HA3 0.561 4.521 3.960 -0.000 0.000 0.299 90 G C -1.629 173.385 174.900 0.190 0.000 1.442 90 G CA -0.449 44.729 45.100 0.131 0.000 1.009 90 G HN 0.862 nan 8.290 nan 0.000 0.515 91 N N 0.458 119.309 118.700 0.251 0.000 2.431 91 N HA 0.744 5.484 4.740 -0.000 0.000 0.275 91 N C -1.243 174.468 175.510 0.336 0.000 1.091 91 N CA -0.722 52.459 53.050 0.220 0.000 0.922 91 N CB 2.055 40.603 38.487 0.101 0.000 1.666 91 N HN 0.544 nan 8.380 nan 0.000 0.484 92 F N 0.311 120.360 119.950 0.164 0.000 2.741 92 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 92 F C -1.231 174.671 175.800 0.170 0.000 1.153 92 F CA -1.101 56.965 58.000 0.110 0.000 0.931 92 F CB 0.794 39.822 39.000 0.048 0.000 1.335 92 F HN 0.194 nan 8.300 nan 0.000 0.460 93 I N 1.821 122.504 120.570 0.188 0.000 2.385 93 I HA 0.556 4.726 4.170 -0.000 0.000 0.294 93 I C -0.741 175.494 176.117 0.197 0.000 0.988 93 I CA -0.650 60.701 61.300 0.085 0.000 1.265 93 I CB 1.509 39.542 38.000 0.056 0.000 1.388 93 I HN 0.842 nan 8.210 nan 0.000 0.480 94 C N 7.526 126.913 119.300 0.146 0.000 2.989 94 C HA 0.401 4.861 4.460 -0.000 0.000 0.397 94 C C -2.748 172.311 174.990 0.114 0.000 1.022 94 C CA -1.151 57.974 59.018 0.178 0.000 1.232 94 C CB 1.734 29.646 27.740 0.288 0.000 1.638 94 C HN 0.482 nan 8.230 nan 0.000 0.534 95 P HA 0.204 nan 4.420 nan 0.000 0.265 95 P C 0.451 177.788 177.300 0.062 0.000 1.193 95 P CA 0.473 63.602 63.100 0.050 0.000 0.765 95 P CB 0.749 32.471 31.700 0.036 0.000 0.823 96 A N 4.285 127.131 122.820 0.044 0.000 1.948 96 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 96 A C 1.812 179.410 177.584 0.024 0.000 1.177 96 A CA 1.757 53.822 52.037 0.046 0.000 0.636 96 A CB -0.908 18.100 19.000 0.013 0.000 0.815 96 A HN 0.684 nan 8.150 nan 0.000 0.449 97 E N -0.305 119.902 120.200 0.012 0.000 2.347 97 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 97 E C 0.088 176.697 176.600 0.014 0.000 1.008 97 E CA 1.265 57.665 56.400 0.000 0.000 0.852 97 E CB -0.357 29.341 29.700 -0.004 0.000 0.783 97 E HN 0.540 nan 8.360 nan 0.000 0.505 98 D N 0.623 121.045 120.400 0.035 0.000 2.379 98 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 98 D C 0.253 176.592 176.300 0.066 0.000 1.065 98 D CA -0.245 53.781 54.000 0.044 0.000 0.848 98 D CB 0.156 40.986 40.800 0.049 0.000 0.949 98 D HN 0.128 nan 8.370 nan 0.000 0.509 99 L N 2.006 123.282 121.223 0.088 0.000 2.410 99 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 99 L C 0.554 177.483 176.870 0.098 0.000 1.152 99 L CA -0.306 54.613 54.840 0.132 0.000 0.855 99 L CB 0.594 42.767 42.059 0.191 0.000 1.129 99 L HN -0.108 nan 8.230 nan 0.000 0.463 100 S N 3.416 119.175 115.700 0.098 0.000 2.603 100 S HA 0.210 4.680 4.470 -0.000 0.000 0.268 100 S C 1.258 175.925 174.600 0.110 0.000 1.317 100 S CA -0.436 57.807 58.200 0.072 0.000 1.012 100 S CB 1.240 64.468 63.200 0.045 0.000 0.926 100 S HN 0.507 nan 8.310 nan 0.000 0.539 101 V N 2.125 122.087 119.914 0.081 0.000 2.343 101 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 101 V C 2.389 178.583 176.094 0.166 0.000 1.051 101 V CA 2.112 64.479 62.300 0.112 0.000 1.036 101 V CB -1.140 30.718 31.823 0.058 0.000 0.654 101 V HN 0.823 nan 8.190 nan 0.000 0.451 102 N N 0.745 119.509 118.700 0.106 0.000 2.166 102 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 102 N C 1.870 177.438 175.510 0.096 0.000 1.019 102 N CA 1.579 54.681 53.050 0.088 0.000 0.856 102 N CB -0.722 37.790 38.487 0.042 0.000 0.993 102 N HN 0.519 nan 8.380 nan 0.000 0.426 103 G N 0.604 109.467 108.800 0.105 0.000 2.433 103 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 103 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 103 G C 1.323 176.336 174.900 0.189 0.000 1.186 103 G CA 0.522 45.693 45.100 0.117 0.000 0.779 103 G HN 0.416 nan 8.290 nan 0.000 0.543 104 W N 1.913 123.240 121.300 0.045 0.000 2.333 104 W HA -0.150 4.511 4.660 0.000 0.000 0.316 104 W C 2.039 178.592 176.519 0.058 0.000 1.215 104 W CA 1.562 58.939 57.345 0.054 0.000 1.278 104 W CB -0.439 29.051 29.460 0.051 0.000 1.154 104 W HN 0.168 nan 8.180 nan 0.000 0.486 105 N N 0.779 119.615 118.700 0.227 0.000 2.104 105 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 105 N C 2.043 177.542 175.510 -0.018 0.000 1.024 105 N CA 2.620 55.728 53.050 0.097 0.000 0.853 105 N CB -1.024 37.558 38.487 0.159 0.000 1.008 105 N HN 0.295 nan 8.380 nan 0.000 0.424 106 S N -0.018 115.689 115.700 0.011 0.000 2.382 106 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 106 S C 2.157 176.741 174.600 -0.026 0.000 1.027 106 S CA 1.087 59.288 58.200 0.002 0.000 0.991 106 S CB -0.710 62.500 63.200 0.017 0.000 0.823 106 S HN 0.052 nan 8.310 nan 0.000 0.469 107 V N 2.266 122.148 119.914 -0.053 0.000 2.307 107 V HA -0.086 4.033 4.120 -0.000 0.000 0.245 107 V C 2.579 178.569 176.094 -0.174 0.000 1.045 107 V CA 1.339 63.597 62.300 -0.070 0.000 1.024 107 V CB -0.730 31.070 31.823 -0.038 0.000 0.651 107 V HN 0.429 nan 8.190 nan 0.000 0.449 108 I N 0.838 121.212 120.570 -0.326 0.000 2.208 108 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 108 I C 2.326 178.340 176.117 -0.171 0.000 1.097 108 I CA 1.522 62.633 61.300 -0.315 0.000 1.363 108 I CB -1.633 36.123 38.000 -0.408 0.000 1.051 108 I HN 0.378 nan 8.210 nan 0.000 0.413 109 N N 1.039 119.669 118.700 -0.116 0.000 2.084 109 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 109 N C 2.024 177.489 175.510 -0.074 0.000 1.030 109 N CA 1.309 54.320 53.050 -0.066 0.000 0.849 109 N CB -0.251 38.235 38.487 -0.002 0.000 1.012 109 N HN 0.347 nan 8.380 nan 0.000 0.423 110 I N 0.149 120.690 120.570 -0.049 0.000 2.193 110 I HA -0.178 3.991 4.170 -0.000 0.000 0.240 110 I C 2.089 178.175 176.117 -0.052 0.000 1.084 110 I CA 0.753 62.035 61.300 -0.031 0.000 1.365 110 I CB -0.161 37.837 38.000 -0.003 0.000 1.064 110 I HN -0.095 nan 8.210 nan 0.000 0.410 111 V N 0.290 120.167 119.914 -0.061 0.000 2.302 111 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 111 V C 2.136 178.183 176.094 -0.080 0.000 1.036 111 V CA 1.412 63.678 62.300 -0.058 0.000 1.020 111 V CB -0.429 31.364 31.823 -0.050 0.000 0.657 111 V HN 0.303 nan 8.190 nan 0.000 0.453 112 L N 0.563 121.719 121.223 -0.111 0.000 2.062 112 L HA 0.050 4.390 4.340 -0.000 0.000 0.202 112 L C 2.178 178.955 176.870 -0.156 0.000 1.079 112 L CA 1.845 56.618 54.840 -0.112 0.000 0.755 112 L CB -1.104 40.882 42.059 -0.121 0.000 0.913 112 L HN 0.234 nan 8.230 nan 0.000 0.445 113 N N 0.379 118.933 118.700 -0.243 0.000 2.084 113 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 113 N C 1.794 176.832 175.510 -0.787 0.000 1.030 113 N CA 1.499 54.240 53.050 -0.515 0.000 0.849 113 N CB -0.990 37.209 38.487 -0.480 0.000 1.012 113 N HN 0.534 nan 8.380 nan 0.000 0.423 114 G N 0.124 108.672 108.800 -0.419 0.000 2.440 114 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.218 114 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.218 114 G C 1.613 176.443 174.900 -0.117 0.000 1.154 114 G CA 1.500 46.479 45.100 -0.202 0.000 0.767 114 G HN 0.282 nan 8.290 nan 0.000 0.552 115 T N 0.452 114.949 114.554 -0.095 0.000 2.777 115 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 115 T C 1.905 176.600 174.700 -0.008 0.000 1.040 115 T CA 1.084 63.163 62.100 -0.034 0.000 1.141 115 T CB -0.245 68.614 68.868 -0.016 0.000 0.868 115 T HN 0.261 nan 8.240 nan 0.000 0.444 116 F N 1.064 120.917 119.950 -0.161 0.000 2.146 116 F HA -0.085 4.442 4.527 0.000 0.000 0.298 116 F C 1.867 177.703 175.800 0.059 0.000 1.096 116 F CA 0.940 58.890 58.000 -0.083 0.000 1.275 116 F CB -0.427 38.504 39.000 -0.116 0.000 1.008 116 F HN 0.136 nan 8.300 nan 0.000 0.480 117 Y N -0.449 119.826 120.300 -0.042 0.000 2.181 117 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 117 Y C 2.891 178.679 175.900 -0.186 0.000 1.146 117 Y CA 0.832 58.854 58.100 -0.131 0.000 1.164 117 Y CB -1.760 36.693 38.460 -0.011 0.000 0.982 117 Y HN 0.139 nan 8.280 nan 0.000 0.515 118 C N -0.898 118.414 119.300 0.019 0.000 2.446 118 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 118 C C 2.900 177.818 174.990 -0.121 0.000 1.275 118 C CA 1.401 60.386 59.018 -0.056 0.000 1.727 118 C CB -1.145 26.570 27.740 -0.042 0.000 2.010 118 C HN 0.516 nan 8.230 nan 0.000 0.486 119 S N -0.059 115.574 115.700 -0.112 0.000 2.383 119 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 119 S C 1.894 176.479 174.600 -0.025 0.000 1.026 119 S CA 1.146 59.309 58.200 -0.063 0.000 0.981 119 S CB -0.418 62.772 63.200 -0.017 0.000 0.818 119 S HN 0.711 nan 8.310 nan 0.000 0.472 120 Q N 0.739 120.412 119.800 -0.212 0.000 2.083 120 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 120 Q C 2.263 178.188 176.000 -0.125 0.000 0.969 120 Q CA 1.182 56.906 55.803 -0.132 0.000 0.838 120 Q CB -0.269 28.165 28.738 -0.508 0.000 0.900 120 Q HN 0.553 nan 8.270 nan 0.000 0.436 121 A N 0.973 123.692 122.820 -0.168 0.000 1.873 121 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 121 A C 1.941 179.384 177.584 -0.235 0.000 1.186 121 A CA 1.084 53.023 52.037 -0.165 0.000 0.616 121 A CB -0.504 18.412 19.000 -0.141 0.000 0.823 121 A HN 0.411 nan 8.150 nan 0.000 0.442 122 I N 0.022 120.389 120.570 -0.338 0.000 2.252 122 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 122 I C 2.671 178.326 176.117 -0.771 0.000 1.102 122 I CA 1.484 62.414 61.300 -0.617 0.000 1.385 122 I CB -1.904 35.633 38.000 -0.772 0.000 1.064 122 I HN 0.364 nan 8.210 nan 0.000 0.414 123 G N 1.008 109.499 108.800 -0.515 0.000 2.421 123 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 123 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 123 G C 1.797 176.382 174.900 -0.524 0.000 1.171 123 G CA 0.413 45.198 45.100 -0.525 0.000 0.775 123 G HN 0.326 nan 8.290 nan 0.000 0.543 124 K N -0.678 119.490 120.400 -0.385 0.000 2.103 124 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 124 K C 2.163 178.638 176.600 -0.209 0.000 1.048 124 K CA 1.310 57.421 56.287 -0.292 0.000 0.930 124 K CB -0.342 32.056 32.500 -0.169 0.000 0.716 124 K HN 0.481 nan 8.250 nan 0.000 0.444 125 Y N 0.356 120.473 120.300 -0.304 0.000 2.145 125 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 125 Y C 1.954 177.784 175.900 -0.116 0.000 1.145 125 Y CA 1.480 59.445 58.100 -0.226 0.000 1.148 125 Y CB -0.168 38.123 38.460 -0.282 0.000 0.981 125 Y HN 0.100 nan 8.280 nan 0.000 0.507 126 W N 0.590 121.811 121.300 -0.132 0.000 2.338 126 W HA -0.205 4.454 4.660 -0.001 0.000 0.304 126 W C 2.335 178.640 176.519 -0.356 0.000 1.212 126 W CA 1.274 58.480 57.345 -0.232 0.000 1.264 126 W CB -1.212 28.149 29.460 -0.164 0.000 1.142 126 W HN 0.218 nan 8.180 nan 0.000 0.512 127 I N 0.243 120.652 120.570 -0.268 0.000 2.179 127 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 127 I C 2.264 178.227 176.117 -0.257 0.000 1.088 127 I CA 1.570 62.598 61.300 -0.453 0.000 1.357 127 I CB -0.611 36.937 38.000 -0.754 0.000 1.051 127 I HN -0.036 nan 8.210 nan 0.000 0.409 128 E N 0.794 120.850 120.200 -0.241 0.000 2.085 128 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 128 E C 1.775 178.260 176.600 -0.192 0.000 0.994 128 E CA 1.108 57.390 56.400 -0.196 0.000 0.801 128 E CB 0.009 29.583 29.700 -0.209 0.000 0.743 128 E HN 0.453 nan 8.360 nan 0.000 0.453 129 K N -0.684 119.566 120.400 -0.249 0.000 2.404 129 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 129 K C 0.793 177.320 176.600 -0.121 0.000 1.023 129 K CA 0.543 56.703 56.287 -0.211 0.000 1.094 129 K CB 1.061 33.362 32.500 -0.332 0.000 0.841 129 K HN 0.216 nan 8.250 nan 0.000 0.523 130 G N 2.553 111.292 108.800 -0.100 0.000 2.221 130 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 130 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 130 G C 0.005 174.862 174.900 -0.071 0.000 1.041 130 G CA -0.054 45.009 45.100 -0.062 0.000 0.807 130 G HN 0.275 nan 8.290 nan 0.000 0.502 131 I N 0.105 120.624 120.570 -0.086 0.000 2.342 131 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 131 I C 0.790 176.723 176.117 -0.306 0.000 1.010 131 I CA -0.443 60.756 61.300 -0.168 0.000 1.308 131 I CB 1.213 39.140 38.000 -0.122 0.000 1.400 131 I HN -0.041 nan 8.210 nan 0.000 0.488 132 K N 5.836 126.062 120.400 -0.291 0.000 2.187 132 K HA 0.238 4.558 4.320 -0.000 0.000 0.242 132 K C 0.508 176.786 176.600 -0.537 0.000 1.179 132 K CA -0.293 55.814 56.287 -0.300 0.000 1.097 132 K CB 0.403 32.808 32.500 -0.159 0.000 1.634 132 K HN 0.804 nan 8.250 nan 0.000 0.335 133 G N 1.747 109.919 108.800 -1.047 0.000 2.651 133 G HA2 0.071 4.031 3.960 -0.000 0.000 0.260 133 G HA3 0.071 4.031 3.960 -0.000 0.000 0.260 133 G C -0.384 174.013 174.900 -0.839 0.000 1.216 133 G CA -0.523 43.573 45.100 -1.674 0.000 0.913 133 G HN 0.443 nan 8.290 nan 0.000 0.535 134 N N -1.112 117.264 118.700 -0.540 0.000 2.296 134 N HA 0.515 5.255 4.740 -0.000 0.000 0.294 134 N C -0.854 174.759 175.510 0.172 0.000 1.033 134 N CA -0.435 52.554 53.050 -0.102 0.000 0.839 134 N CB 2.189 40.633 38.487 -0.071 0.000 1.395 134 N HN 0.323 nan 8.380 nan 0.000 0.479 135 I N 2.308 123.010 120.570 0.220 0.000 2.433 135 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 135 I C -0.591 175.606 176.117 0.133 0.000 1.001 135 I CA -0.662 60.782 61.300 0.240 0.000 1.119 135 I CB 1.541 39.706 38.000 0.275 0.000 1.289 135 I HN 0.287 nan 8.210 nan 0.000 0.438 136 I N 5.995 126.631 120.570 0.109 0.000 2.447 136 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 136 I C -0.411 175.748 176.117 0.070 0.000 1.023 136 I CA -0.594 60.757 61.300 0.085 0.000 1.083 136 I CB 1.479 39.537 38.000 0.096 0.000 1.245 136 I HN 0.539 nan 8.210 nan 0.000 0.434 140 A N -0.461 122.161 122.820 -0.330 0.000 2.587 140 A HA 0.813 5.132 4.320 -0.000 0.000 0.293 140 A C 0.607 177.730 177.584 -0.770 0.000 1.087 140 A CA 0.230 51.898 52.037 -0.615 0.000 0.692 140 A CB 1.283 19.574 19.000 -1.182 0.000 1.291 140 A HN 2.331 nan 8.150 nan 0.000 0.407 141 T N -1.714 112.349 114.554 -0.818 0.000 2.962 141 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 141 T C 1.308 175.218 174.700 -1.316 0.000 1.088 141 T CA 2.160 63.509 62.100 -1.251 0.000 1.127 141 T CB -0.753 67.687 68.868 -0.714 0.000 0.883 141 T HN 1.059 nan 8.240 nan 0.000 0.493 142 Y N 1.016 120.942 120.300 -0.624 0.000 2.616 142 Y HA 0.642 5.192 4.550 -0.000 0.000 0.296 142 Y C 2.398 178.058 175.900 -0.400 0.000 1.154 142 Y CA -0.826 56.992 58.100 -0.471 0.000 1.325 142 Y CB -1.186 37.107 38.460 -0.278 0.000 1.007 142 Y HN 0.260 nan 8.280 nan 0.000 0.542 143 A N 1.142 123.732 122.820 -0.383 0.000 2.024 143 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 143 A C 1.310 178.939 177.584 0.076 0.000 1.164 143 A CA 1.455 53.448 52.037 -0.073 0.000 0.643 143 A CB -1.359 17.628 19.000 -0.022 0.000 0.806 143 A HN 0.882 nan 8.150 nan 0.000 0.451 144 W N -1.751 119.537 121.300 -0.020 0.000 2.771 144 W HA 0.607 5.267 4.660 -0.001 0.000 0.412 144 W C -0.300 176.226 176.519 0.011 0.000 0.965 144 W CA -0.246 57.090 57.345 -0.014 0.000 2.045 144 W CB 0.246 29.681 29.460 -0.042 0.000 1.176 144 W HN 0.084 nan 8.180 nan 0.000 0.634 145 D N 0.236 120.612 120.400 -0.040 0.000 3.344 145 D HA 0.535 5.175 4.640 -0.000 0.000 0.308 145 D C -0.627 175.668 176.300 -0.008 0.000 1.356 145 D CA -0.688 53.300 54.000 -0.019 0.000 0.998 145 D CB 1.153 41.873 40.800 -0.134 0.000 1.370 145 D HN -0.116 nan 8.370 nan 0.000 0.610 146 A N -0.864 121.947 122.820 -0.014 0.000 2.303 146 A HA 0.636 4.955 4.320 -0.000 0.000 0.317 146 A C 0.237 177.784 177.584 -0.062 0.000 1.149 146 A CA 0.158 52.180 52.037 -0.026 0.000 0.822 146 A CB 1.060 20.051 19.000 -0.015 0.000 1.131 146 A HN 0.402 nan 8.150 nan 0.000 0.493 147 G N 2.600 111.316 108.800 -0.140 0.000 4.782 147 G HA2 0.528 4.488 3.960 -0.000 0.000 0.327 147 G HA3 0.528 4.488 3.960 -0.000 0.000 0.327 147 G C -2.732 171.988 174.900 -0.301 0.000 1.466 147 G CA -1.130 43.768 45.100 -0.337 0.000 1.017 147 G HN 0.526 nan 8.290 nan 0.000 0.543 148 P HA 0.175 nan 4.420 nan 0.000 0.264 148 P C 1.141 178.345 177.300 -0.160 0.000 1.193 148 P CA 1.278 64.299 63.100 -0.132 0.000 0.763 148 P CB 1.392 33.048 31.700 -0.073 0.000 0.810 149 G N 2.498 111.218 108.800 -0.134 0.000 2.225 149 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 149 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 149 G C 0.220 174.990 174.900 -0.218 0.000 0.988 149 G CA 0.236 45.265 45.100 -0.118 0.000 0.625 149 G HN 0.770 nan 8.290 nan 0.000 0.527 150 V N -1.476 118.187 119.914 -0.418 0.000 2.771 150 V HA 0.653 4.773 4.120 -0.000 0.000 0.355 150 V C 1.532 177.092 176.094 -0.890 0.000 1.289 150 V CA 0.256 62.073 62.300 -0.804 0.000 1.231 150 V CB 0.009 31.344 31.823 -0.814 0.000 1.396 150 V HN 0.386 nan 8.190 nan 0.000 0.628 151 I N 1.811 122.080 120.570 -0.502 0.000 2.264 151 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 151 I C 2.833 178.879 176.117 -0.118 0.000 1.111 151 I CA 2.477 63.669 61.300 -0.179 0.000 1.382 151 I CB 0.047 38.089 38.000 0.070 0.000 1.060 151 I HN 0.747 nan 8.210 nan 0.000 0.418 152 H N -0.961 118.097 119.070 -0.020 0.000 2.319 152 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 152 H C 2.342 177.472 175.328 -0.330 0.000 1.092 152 H CA 1.568 57.438 56.048 -0.297 0.000 1.302 152 H CB -1.071 28.525 29.762 -0.276 0.000 1.373 152 H HN 0.316 nan 8.280 nan 0.000 0.497 153 S N 0.863 116.253 115.700 -0.516 0.000 2.383 153 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 153 S C 2.465 177.029 174.600 -0.061 0.000 1.026 153 S CA 1.074 59.141 58.200 -0.221 0.000 0.981 153 S CB -0.529 62.545 63.200 -0.211 0.000 0.818 153 S HN 0.622 nan 8.310 nan 0.000 0.472 154 A N 1.367 124.082 122.820 -0.176 0.000 1.902 154 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 154 A C 2.444 180.044 177.584 0.026 0.000 1.181 154 A CA 1.904 53.957 52.037 0.026 0.000 0.623 154 A CB -1.357 17.579 19.000 -0.107 0.000 0.818 154 A HN 0.727 nan 8.150 nan 0.000 0.443 155 A N -0.217 122.586 122.820 -0.028 0.000 1.873 155 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 155 A C 2.536 180.090 177.584 -0.049 0.000 1.186 155 A CA 2.066 54.106 52.037 0.005 0.000 0.616 155 A CB -1.097 17.953 19.000 0.082 0.000 0.823 155 A HN 1.053 nan 8.150 nan 0.000 0.442 156 A N -0.443 122.299 122.820 -0.130 0.000 1.877 156 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 156 A C 2.061 179.614 177.584 -0.051 0.000 1.186 156 A CA 2.253 54.218 52.037 -0.120 0.000 0.620 156 A CB -0.389 18.517 19.000 -0.156 0.000 0.822 156 A HN 0.369 nan 8.150 nan 0.000 0.443 157 K N -0.021 120.369 120.400 -0.016 0.000 2.148 157 K HA 0.141 4.460 4.320 -0.000 0.000 0.204 157 K C 2.090 178.699 176.600 0.015 0.000 1.050 157 K CA 1.197 57.482 56.287 -0.003 0.000 0.942 157 K CB -0.594 31.900 32.500 -0.010 0.000 0.724 157 K HN 0.423 nan 8.250 nan 0.000 0.446 158 A N 0.189 123.029 122.820 0.033 0.000 1.933 158 A HA -0.060 4.259 4.320 -0.000 0.000 0.218 158 A C 2.375 179.977 177.584 0.030 0.000 1.175 158 A CA 1.945 54.015 52.037 0.054 0.000 0.628 158 A CB -1.142 17.898 19.000 0.066 0.000 0.814 158 A HN 0.371 nan 8.150 nan 0.000 0.444 159 G N -0.647 108.156 108.800 0.006 0.000 2.408 159 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 159 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 159 G C 1.489 176.380 174.900 -0.015 0.000 1.150 159 G CA 1.142 46.234 45.100 -0.013 0.000 0.776 159 G HN 0.303 nan 8.290 nan 0.000 0.542 160 V N 0.660 120.568 119.914 -0.011 0.000 2.343 160 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 160 V C 2.694 178.791 176.094 0.005 0.000 1.051 160 V CA 1.604 63.902 62.300 -0.004 0.000 1.036 160 V CB -0.429 31.392 31.823 -0.005 0.000 0.654 160 V HN 0.343 nan 8.190 nan 0.000 0.451 161 L N 0.408 121.642 121.223 0.018 0.000 2.046 161 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 161 L C 1.684 178.554 176.870 0.000 0.000 1.077 161 L CA 1.757 56.611 54.840 0.024 0.000 0.747 161 L CB -0.862 41.237 42.059 0.067 0.000 0.896 161 L HN 0.284 nan 8.230 nan 0.000 0.432 165 K N 1.261 121.633 120.400 -0.047 0.000 2.097 165 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 165 K C 2.104 178.666 176.600 -0.065 0.000 1.050 165 K CA 1.700 57.955 56.287 -0.054 0.000 0.938 165 K CB -0.150 32.318 32.500 -0.053 0.000 0.718 165 K HN 0.241 nan 8.250 nan 0.000 0.442 166 T N 1.948 116.456 114.554 -0.078 0.000 2.737 166 T HA -0.059 4.290 4.350 -0.000 0.000 0.265 166 T C 1.852 176.460 174.700 -0.154 0.000 1.038 166 T CA 0.978 63.019 62.100 -0.098 0.000 1.144 166 T CB -0.149 68.662 68.868 -0.095 0.000 0.866 166 T HN 0.089 nan 8.240 nan 0.000 0.434 167 L N 0.833 121.923 121.223 -0.222 0.000 2.083 167 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 167 L C 3.057 179.859 176.870 -0.113 0.000 1.083 167 L CA 1.025 55.645 54.840 -0.367 0.000 0.752 167 L CB -0.716 41.059 42.059 -0.474 0.000 0.899 167 L HN 0.239 nan 8.230 nan 0.000 0.433 168 A N -0.183 122.609 122.820 -0.047 0.000 1.908 168 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 168 A C 2.337 179.927 177.584 0.011 0.000 1.181 168 A CA 1.987 54.028 52.037 0.007 0.000 0.627 168 A CB -0.757 18.231 19.000 -0.021 0.000 0.818 168 A HN 0.206 nan 8.150 nan 0.000 0.445 169 V N -0.284 119.618 119.914 -0.020 0.000 2.255 169 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 169 V C 2.444 178.553 176.094 0.025 0.000 1.038 169 V CA 2.159 64.453 62.300 -0.010 0.000 1.008 169 V CB -0.823 30.984 31.823 -0.027 0.000 0.645 169 V HN 0.621 nan 8.190 nan 0.000 0.449 170 E N -0.914 119.295 120.200 0.015 0.000 2.031 170 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 170 E C 2.090 178.862 176.600 0.287 0.000 0.994 170 E CA 1.727 58.180 56.400 0.089 0.000 0.800 170 E CB -0.158 29.551 29.700 0.014 0.000 0.752 170 E HN 0.650 nan 8.360 nan 0.000 0.447 171 W N 0.047 121.415 121.300 0.114 0.000 2.737 171 W HA 0.198 4.858 4.660 0.000 0.000 0.262 171 W C 2.190 178.785 176.519 0.127 0.000 1.282 171 W CA 0.525 58.001 57.345 0.217 0.000 1.386 171 W CB -1.022 28.626 29.460 0.314 0.000 1.099 171 W HN 0.119 nan 8.180 nan 0.000 0.621 172 G N 0.807 109.770 108.800 0.270 0.000 2.421 172 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 172 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 172 G C 1.706 176.653 174.900 0.079 0.000 1.171 172 G CA 1.241 46.423 45.100 0.136 0.000 0.775 172 G HN 0.236 nan 8.290 nan 0.000 0.543 173 R N 0.323 120.855 120.500 0.054 0.000 2.062 173 R HA 0.042 4.381 4.340 -0.000 0.000 0.231 173 R C 2.455 178.713 176.300 -0.071 0.000 1.136 173 R CA 1.757 57.855 56.100 -0.002 0.000 0.948 173 R CB -0.281 30.015 30.300 -0.007 0.000 0.845 173 R HN 0.320 nan 8.270 nan 0.000 0.430 174 K N -1.381 118.923 120.400 -0.161 0.000 2.243 174 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 174 K C 0.491 176.696 176.600 -0.659 0.000 1.051 174 K CA 0.980 56.967 56.287 -0.500 0.000 0.970 174 K CB 0.336 32.379 32.500 -0.762 0.000 0.755 174 K HN 0.251 nan 8.250 nan 0.000 0.465 175 Y N -1.733 118.595 120.300 0.048 0.000 2.499 175 Y HA 0.293 4.843 4.550 -0.000 0.000 0.253 175 Y C 0.932 176.827 175.900 -0.009 0.000 1.105 175 Y CA -0.132 57.963 58.100 -0.009 0.000 1.240 175 Y CB 1.288 39.702 38.460 -0.076 0.000 1.289 175 Y HN 0.143 nan 8.280 nan 0.000 0.534 176 G N 1.368 110.241 108.800 0.122 0.000 2.153 176 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.252 176 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.252 176 G C 0.033 174.961 174.900 0.048 0.000 0.994 176 G CA 0.189 45.326 45.100 0.063 0.000 0.698 176 G HN 0.323 nan 8.290 nan 0.000 0.521 177 I N 0.987 121.636 120.570 0.132 0.000 2.416 177 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 177 I C 1.118 177.316 176.117 0.135 0.000 1.051 177 I CA -0.457 60.911 61.300 0.113 0.000 1.375 177 I CB 0.670 38.862 38.000 0.320 0.000 1.407 177 I HN 0.036 nan 8.210 nan 0.000 0.516 178 R N 5.270 125.798 120.500 0.047 0.000 2.404 178 R HA 0.670 5.009 4.340 -0.000 0.000 0.291 178 R C -1.168 175.188 176.300 0.093 0.000 1.025 178 R CA -0.697 55.431 56.100 0.047 0.000 0.991 178 R CB 1.810 32.103 30.300 -0.012 0.000 1.053 178 R HN 0.349 nan 8.270 nan 0.000 0.479 179 V N 3.515 123.476 119.914 0.078 0.000 2.569 179 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 179 V C -0.514 175.601 176.094 0.035 0.000 1.044 179 V CA -0.932 61.418 62.300 0.083 0.000 0.874 179 V CB 1.745 33.621 31.823 0.089 0.000 1.002 179 V HN 0.812 nan 8.190 nan 0.000 0.424 180 N N 1.878 120.602 118.700 0.039 0.000 2.774 180 N HA 0.881 5.621 4.740 -0.000 0.000 0.264 180 N C -0.789 174.740 175.510 0.032 0.000 1.415 180 N CA -0.432 52.631 53.050 0.022 0.000 0.815 180 N CB 2.796 41.295 38.487 0.020 0.000 1.514 180 N HN 0.794 nan 8.380 nan 0.000 0.523 181 A N 0.360 123.194 122.820 0.024 0.000 2.469 181 A HA 0.822 5.142 4.320 -0.000 0.000 0.299 181 A C -1.062 176.547 177.584 0.041 0.000 1.098 181 A CA -0.523 51.534 52.037 0.034 0.000 0.737 181 A CB 1.161 20.177 19.000 0.028 0.000 1.312 181 A HN 0.553 nan 8.150 nan 0.000 0.414 182 I N 0.637 121.237 120.570 0.049 0.000 2.509 182 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 182 I C 0.182 176.325 176.117 0.044 0.000 1.020 182 I CA -0.548 60.784 61.300 0.054 0.000 1.088 182 I CB 2.223 40.261 38.000 0.064 0.000 1.267 182 I HN 0.708 nan 8.210 nan 0.000 0.430 183 A N 7.954 130.806 122.820 0.054 0.000 2.399 183 A HA 0.731 5.050 4.320 -0.000 0.000 0.327 183 A C -2.655 174.931 177.584 0.003 0.000 1.367 183 A CA -1.417 50.637 52.037 0.028 0.000 0.842 183 A CB -0.024 19.057 19.000 0.136 0.000 1.142 183 A HN 0.323 nan 8.150 nan 0.000 0.495 184 P HA 0.459 nan 4.420 nan 0.000 0.279 184 P C 0.680 177.963 177.300 -0.029 0.000 1.252 184 P CA 0.029 63.124 63.100 -0.007 0.000 0.811 184 P CB 1.377 33.078 31.700 0.001 0.000 1.035 185 G N 1.141 109.943 108.800 0.002 0.000 2.630 185 G HA2 0.445 4.404 3.960 -0.000 0.000 0.223 185 G HA3 0.445 4.404 3.960 -0.000 0.000 0.223 185 G C -2.341 172.565 174.900 0.009 0.000 1.434 185 G CA -1.185 43.919 45.100 0.007 0.000 1.057 185 G HN 0.416 nan 8.290 nan 0.000 0.570 186 P HA 0.320 nan 4.420 nan 0.000 0.276 186 P C -0.906 176.407 177.300 0.022 0.000 1.253 186 P CA 0.027 63.140 63.100 0.022 0.000 0.766 186 P CB 1.238 32.953 31.700 0.025 0.000 0.845 187 I N 2.954 123.537 120.570 0.022 0.000 2.406 187 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 187 I C 1.172 177.302 176.117 0.021 0.000 0.999 187 I CA -1.202 60.111 61.300 0.021 0.000 1.124 187 I CB 1.397 39.410 38.000 0.022 0.000 1.289 187 I HN 0.490 nan 8.210 nan 0.000 0.441 188 E N 6.002 126.214 120.200 0.019 0.000 2.422 188 E HA 0.158 4.508 4.350 -0.000 0.000 0.260 188 E C -0.368 176.243 176.600 0.019 0.000 1.108 188 E CA -0.477 55.933 56.400 0.018 0.000 0.943 188 E CB 0.370 30.079 29.700 0.015 0.000 0.961 188 E HN 0.452 nan 8.360 nan 0.000 0.443 189 R N -1.322 119.189 120.500 0.018 0.000 3.641 189 R HA -0.155 4.185 4.340 -0.000 0.000 0.286 189 R C -0.680 175.634 176.300 0.022 0.000 1.153 189 R CA 1.439 57.551 56.100 0.019 0.000 0.775 189 R CB -2.558 27.752 30.300 0.017 0.000 1.215 189 R HN 0.832 nan 8.270 nan 0.000 0.474 190 T N -3.704 110.865 114.554 0.025 0.000 2.812 190 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 190 T C 0.525 175.244 174.700 0.032 0.000 0.990 190 T CA -0.246 61.871 62.100 0.029 0.000 0.960 190 T CB 2.214 71.100 68.868 0.030 0.000 0.948 190 T HN 0.270 nan 8.240 nan 0.000 0.438 191 G N 1.803 110.623 108.800 0.033 0.000 3.628 191 G HA2 0.574 4.534 3.960 -0.000 0.000 0.328 191 G HA3 0.574 4.534 3.960 -0.000 0.000 0.328 191 G C 0.345 175.273 174.900 0.046 0.000 1.200 191 G CA -0.750 44.371 45.100 0.036 0.000 1.364 191 G HN 1.086 nan 8.290 nan 0.000 0.503 192 G N 0.351 109.183 108.800 0.054 0.000 2.400 192 G HA2 0.652 4.612 3.960 -0.000 0.000 0.301 192 G HA3 0.652 4.612 3.960 -0.000 0.000 0.301 192 G C 0.465 175.411 174.900 0.077 0.000 1.154 192 G CA 0.183 45.327 45.100 0.073 0.000 0.852 192 G HN 0.792 nan 8.290 nan 0.000 0.511 204 K N 0.658 121.064 120.400 0.009 0.000 2.442 204 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 204 K C 1.874 178.478 176.600 0.007 0.000 1.042 204 K CA 1.041 57.332 56.287 0.007 0.000 0.958 204 K CB -0.096 32.407 32.500 0.005 0.000 0.766 204 K HN 0.506 nan 8.250 nan 0.000 0.474 205 R N -0.178 120.327 120.500 0.008 0.000 2.073 205 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 205 R C 2.187 178.495 176.300 0.013 0.000 1.120 205 R CA 1.474 57.578 56.100 0.008 0.000 0.967 205 R CB -0.382 29.922 30.300 0.008 0.000 0.862 205 R HN 0.087 nan 8.270 nan 0.000 0.436 206 T N 1.970 116.533 114.554 0.015 0.000 2.737 206 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 206 T C 1.888 176.600 174.700 0.019 0.000 1.038 206 T CA 1.588 63.700 62.100 0.019 0.000 1.144 206 T CB -0.210 68.671 68.868 0.021 0.000 0.866 206 T HN 0.295 nan 8.240 nan 0.000 0.434 207 I N 1.414 121.993 120.570 0.016 0.000 2.361 207 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 207 I C 2.290 178.416 176.117 0.015 0.000 1.133 207 I CA 1.473 62.782 61.300 0.015 0.000 1.413 207 I CB -1.069 36.938 38.000 0.013 0.000 1.073 207 I HN 0.058 nan 8.210 nan 0.000 0.424 208 Q N 2.024 121.832 119.800 0.012 0.000 2.170 208 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 208 Q C 2.193 178.202 176.000 0.016 0.000 0.976 208 Q CA 2.397 58.207 55.803 0.011 0.000 0.858 208 Q CB -0.745 27.997 28.738 0.005 0.000 0.907 208 Q HN 0.794 nan 8.270 nan 0.000 0.433 209 S N -1.572 114.140 115.700 0.021 0.000 2.522 209 S HA 0.091 4.560 4.470 -0.000 0.000 0.227 209 S C 0.407 175.024 174.600 0.028 0.000 0.986 209 S CA 0.081 58.299 58.200 0.029 0.000 0.929 209 S CB -0.010 63.210 63.200 0.034 0.000 0.769 209 S HN 0.093 nan 8.310 nan 0.000 0.529 210 V N 3.691 123.619 119.914 0.024 0.000 2.385 210 V HA 0.275 4.395 4.120 -0.000 0.000 0.269 210 V C -1.419 174.686 176.094 0.019 0.000 1.043 210 V CA -1.700 60.614 62.300 0.023 0.000 0.906 210 V CB 0.979 32.817 31.823 0.024 0.000 0.995 210 V HN 0.135 nan 8.190 nan 0.000 0.467 211 P HA -0.160 nan 4.420 nan 0.000 0.216 211 P C 1.655 178.963 177.300 0.013 0.000 1.157 211 P CA 1.379 64.488 63.100 0.014 0.000 0.880 211 P CB 0.171 31.877 31.700 0.010 0.000 0.791 212 L N -2.543 118.688 121.223 0.014 0.000 2.456 212 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 212 L C 1.448 178.325 176.870 0.012 0.000 1.148 212 L CA 0.944 55.792 54.840 0.013 0.000 0.825 212 L CB -1.347 40.720 42.059 0.014 0.000 0.937 212 L HN 0.180 nan 8.230 nan 0.000 0.450 213 G N 1.538 110.346 108.800 0.013 0.000 2.198 213 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 213 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 213 G C 0.236 175.143 174.900 0.011 0.000 1.025 213 G CA 0.702 45.809 45.100 0.012 0.000 0.769 213 G HN 0.618 nan 8.290 nan 0.000 0.507 214 R N -1.918 118.590 120.500 0.013 0.000 2.747 214 R HA 0.766 5.105 4.340 -0.000 0.000 0.272 214 R C -0.640 175.669 176.300 0.016 0.000 1.032 214 R CA -1.344 54.764 56.100 0.013 0.000 0.896 214 R CB 0.779 31.085 30.300 0.011 0.000 1.253 214 R HN 0.141 nan 8.270 nan 0.000 0.461 215 L N 0.859 122.092 121.223 0.015 0.000 2.421 215 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 215 L C 1.001 177.882 176.870 0.017 0.000 1.122 215 L CA -0.505 54.346 54.840 0.017 0.000 0.804 215 L CB 1.247 43.316 42.059 0.017 0.000 1.150 215 L HN 0.920 nan 8.230 nan 0.000 0.457 216 G N 0.133 108.944 108.800 0.019 0.000 2.580 216 G HA2 0.474 4.433 3.960 -0.000 0.000 0.278 216 G HA3 0.474 4.433 3.960 -0.000 0.000 0.278 216 G C -0.289 174.621 174.900 0.017 0.000 1.212 216 G CA -0.152 44.959 45.100 0.019 0.000 0.939 216 G HN 0.638 nan 8.290 nan 0.000 0.513 217 T N -2.386 112.177 114.554 0.016 0.000 2.924 217 T HA 0.549 4.898 4.350 -0.000 0.000 0.291 217 T C -2.081 172.629 174.700 0.017 0.000 1.045 217 T CA -1.683 60.426 62.100 0.014 0.000 1.015 217 T CB 2.582 71.455 68.868 0.009 0.000 1.103 217 T HN 0.117 nan 8.240 nan 0.000 0.496 218 P HA -0.022 nan 4.420 nan 0.000 0.218 218 P C 1.006 178.317 177.300 0.017 0.000 1.149 218 P CA 0.937 64.050 63.100 0.023 0.000 0.817 218 P CB 0.103 31.817 31.700 0.022 0.000 0.785 219 E N -0.321 119.882 120.200 0.006 0.000 2.150 219 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 219 E C 1.878 178.475 176.600 -0.005 0.000 0.985 219 E CA 1.043 57.438 56.400 -0.007 0.000 0.814 219 E CB -0.649 29.043 29.700 -0.015 0.000 0.752 219 E HN 0.415 nan 8.360 nan 0.000 0.466 220 E N 0.114 120.317 120.200 0.005 0.000 2.072 220 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 220 E C 1.873 178.488 176.600 0.025 0.000 0.985 220 E CA 0.624 57.030 56.400 0.011 0.000 0.801 220 E CB -0.022 29.685 29.700 0.012 0.000 0.750 220 E HN 0.168 nan 8.360 nan 0.000 0.452 221 I N 1.275 121.865 120.570 0.032 0.000 2.208 221 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 221 I C 2.491 178.645 176.117 0.062 0.000 1.097 221 I CA 1.168 62.498 61.300 0.049 0.000 1.363 221 I CB -1.346 36.684 38.000 0.049 0.000 1.051 221 I HN 0.039 nan 8.210 nan 0.000 0.413 222 A N 0.897 123.742 122.820 0.042 0.000 1.933 222 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 222 A C 2.504 180.090 177.584 0.003 0.000 1.175 222 A CA 1.850 53.900 52.037 0.023 0.000 0.628 222 A CB -1.302 17.686 19.000 -0.021 0.000 0.814 222 A HN 0.437 nan 8.150 nan 0.000 0.444 223 G N -0.418 108.389 108.800 0.012 0.000 2.432 223 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 223 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 223 G C 1.455 176.431 174.900 0.127 0.000 1.135 223 G CA 1.183 46.312 45.100 0.047 0.000 0.767 223 G HN 0.489 nan 8.290 nan 0.000 0.550 224 L N 1.235 122.525 121.223 0.112 0.000 2.072 224 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 224 L C 3.004 179.988 176.870 0.190 0.000 1.079 224 L CA 2.036 56.968 54.840 0.152 0.000 0.752 224 L CB -0.779 41.344 42.059 0.108 0.000 0.906 224 L HN 0.199 nan 8.230 nan 0.000 0.436 225 A N -1.345 121.575 122.820 0.166 0.000 1.902 225 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 225 A C 2.311 180.025 177.584 0.216 0.000 1.181 225 A CA 1.895 54.063 52.037 0.218 0.000 0.623 225 A CB -1.225 17.951 19.000 0.293 0.000 0.818 225 A HN 0.606 nan 8.150 nan 0.000 0.443 226 Y N -1.283 118.972 120.300 -0.075 0.000 2.145 226 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 226 Y C 2.255 178.154 175.900 -0.002 0.000 1.145 226 Y CA 1.938 59.918 58.100 -0.200 0.000 1.148 226 Y CB -0.678 37.571 38.460 -0.352 0.000 0.981 226 Y HN 0.467 nan 8.280 nan 0.000 0.507 227 Y N 0.198 120.510 120.300 0.021 0.000 2.128 227 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 227 Y C 2.117 177.989 175.900 -0.047 0.000 1.154 227 Y CA 2.010 60.096 58.100 -0.023 0.000 1.149 227 Y CB -0.788 37.688 38.460 0.027 0.000 0.976 227 Y HN 0.153 nan 8.280 nan 0.000 0.505 228 L N -0.994 120.148 121.223 -0.136 0.000 2.187 228 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 228 L C 2.150 178.910 176.870 -0.183 0.000 1.100 228 L CA 1.236 55.968 54.840 -0.181 0.000 0.765 228 L CB -0.577 41.497 42.059 0.024 0.000 0.904 228 L HN 0.405 nan 8.230 nan 0.000 0.437 229 C N -0.886 118.332 119.300 -0.136 0.000 2.618 229 C HA 0.066 4.526 4.460 -0.000 0.000 0.264 229 C C 1.788 176.636 174.990 -0.237 0.000 1.334 229 C CA -0.334 58.614 59.018 -0.116 0.000 1.731 229 C CB -1.068 26.711 27.740 0.064 0.000 1.852 229 C HN 0.536 nan 8.230 nan 0.000 0.566 230 S N 1.079 116.562 115.700 -0.362 0.000 2.603 230 S HA 0.138 4.608 4.470 -0.000 0.000 0.268 230 S C 0.506 174.967 174.600 -0.232 0.000 1.317 230 S CA -0.095 57.907 58.200 -0.330 0.000 1.012 230 S CB 0.699 63.704 63.200 -0.325 0.000 0.926 230 S HN 0.311 nan 8.310 nan 0.000 0.539 231 D N 1.085 121.393 120.400 -0.154 0.000 2.178 231 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 231 D C 1.961 178.204 176.300 -0.095 0.000 0.980 231 D CA 1.681 55.618 54.000 -0.104 0.000 0.842 231 D CB -0.308 40.452 40.800 -0.066 0.000 0.948 231 D HN 0.951 nan 8.370 nan 0.000 0.472 232 E N 0.309 120.451 120.200 -0.097 0.000 2.347 232 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 232 E C 1.375 177.922 176.600 -0.088 0.000 1.008 232 E CA 0.817 57.188 56.400 -0.049 0.000 0.852 232 E CB -0.009 29.710 29.700 0.032 0.000 0.783 232 E HN 0.115 nan 8.360 nan 0.000 0.505 233 A N 0.929 123.595 122.820 -0.256 0.000 2.379 233 A HA 0.540 4.859 4.320 -0.000 0.000 0.236 233 A C 2.087 179.596 177.584 -0.125 0.000 1.272 233 A CA 0.402 52.257 52.037 -0.303 0.000 0.886 233 A CB -0.140 18.430 19.000 -0.716 0.000 0.962 233 A HN 0.337 nan 8.150 nan 0.000 0.504 234 A N -1.162 121.619 122.820 -0.064 0.000 2.076 234 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 234 A C 1.728 179.361 177.584 0.082 0.000 1.160 234 A CA 1.547 53.577 52.037 -0.011 0.000 0.653 234 A CB -0.556 18.442 19.000 -0.004 0.000 0.801 234 A HN 0.649 nan 8.150 nan 0.000 0.455 235 Y N -0.380 119.890 120.300 -0.049 0.000 2.466 235 Y HA 0.362 4.912 4.550 -0.000 0.000 0.272 235 Y C 0.380 176.269 175.900 -0.019 0.000 1.169 235 Y CA -1.166 56.918 58.100 -0.026 0.000 1.285 235 Y CB 0.007 38.459 38.460 -0.014 0.000 1.078 235 Y HN 0.166 nan 8.280 nan 0.000 0.523 236 I N 2.020 122.595 120.570 0.008 0.000 2.396 236 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 236 I C -0.389 175.682 176.117 -0.076 0.000 1.056 236 I CA 0.102 61.379 61.300 -0.039 0.000 1.365 236 I CB 0.333 38.335 38.000 0.003 0.000 1.407 236 I HN 0.138 nan 8.210 nan 0.000 0.509 237 N N 4.165 122.799 118.700 -0.109 0.000 2.452 237 N HA 0.424 5.163 4.740 -0.000 0.000 0.277 237 N C -0.049 175.412 175.510 -0.082 0.000 1.078 237 N CA 0.310 53.307 53.050 -0.089 0.000 0.947 237 N CB 1.870 40.288 38.487 -0.115 0.000 1.655 237 N HN 0.723 nan 8.380 nan 0.000 0.490 238 G N 0.794 109.564 108.800 -0.050 0.000 2.160 238 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 238 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 238 G C 0.023 174.886 174.900 -0.062 0.000 1.022 238 G CA 0.603 45.671 45.100 -0.053 0.000 0.741 238 G HN 0.815 nan 8.290 nan 0.000 0.508 239 T N -1.538 112.984 114.554 -0.054 0.000 2.907 239 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 239 T C 0.202 174.870 174.700 -0.053 0.000 1.066 239 T CA 0.244 62.304 62.100 -0.066 0.000 1.012 239 T CB 1.970 70.802 68.868 -0.060 0.000 1.184 239 T HN 0.965 nan 8.240 nan 0.000 0.522 245 G N 0.403 109.240 108.800 0.061 0.000 2.175 245 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.265 245 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.265 245 G C 1.357 176.279 174.900 0.037 0.000 0.979 245 G CA 1.223 46.348 45.100 0.042 0.000 0.663 245 G HN 1.605 nan 8.290 nan 0.000 0.533 246 G N -1.060 107.772 108.800 0.054 0.000 2.159 246 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.227 246 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.227 246 G C 0.883 175.764 174.900 -0.033 0.000 0.986 246 G CA 1.329 46.431 45.100 0.004 0.000 0.651 246 G HN 1.190 nan 8.290 nan 0.000 0.523 247 Q N 0.098 119.918 119.800 0.034 0.000 2.096 247 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 247 Q C 2.306 178.315 176.000 0.015 0.000 0.982 247 Q CA 1.906 57.728 55.803 0.032 0.000 0.850 247 Q CB -0.302 28.471 28.738 0.058 0.000 0.901 247 Q HN 0.928 nan 8.270 nan 0.000 0.422 248 H N -0.634 118.439 119.070 0.006 0.000 2.546 248 H HA 0.077 4.632 4.556 -0.001 0.000 0.277 248 H C 0.414 175.725 175.328 -0.028 0.000 1.004 248 H CA -0.009 56.028 56.048 -0.019 0.000 1.231 248 H CB -0.350 29.399 29.762 -0.022 0.000 1.382 248 H HN 0.189 nan 8.280 nan 0.000 0.580 249 L N 1.961 122.861 121.223 -0.538 0.000 2.453 249 L HA 0.100 4.440 4.340 -0.000 0.000 0.261 249 L C 0.650 177.410 176.870 -0.182 0.000 1.179 249 L CA -0.634 53.954 54.840 -0.420 0.000 0.813 249 L CB 0.434 42.293 42.059 -0.334 0.000 1.110 249 L HN 0.215 nan 8.230 nan 0.000 0.466 250 H N 2.335 121.369 119.070 -0.060 0.000 2.964 250 H HA 0.001 4.557 4.556 -0.000 0.000 0.328 250 H C 0.329 175.653 175.328 -0.007 0.000 1.030 250 H CA 0.096 56.121 56.048 -0.037 0.000 1.445 250 H CB 0.997 30.720 29.762 -0.066 0.000 1.449 250 H HN 0.497 nan 8.280 nan 0.000 0.581 251 Q N 2.934 122.845 119.800 0.186 0.000 2.402 251 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 251 Q C 0.000 176.150 176.000 0.249 0.000 0.919 251 Q CA 0.485 56.392 55.803 0.174 0.000 0.923 251 Q CB 0.453 29.287 28.738 0.161 0.000 1.048 251 Q HN 0.682 nan 8.270 nan 0.000 0.515 252 Y N -0.872 119.451 120.300 0.039 0.000 2.581 252 Y HA 0.696 5.246 4.550 -0.000 0.000 0.345 252 Y C -2.476 173.414 175.900 -0.016 0.000 1.036 252 Y CA -3.246 54.860 58.100 0.010 0.000 1.042 252 Y CB -0.538 37.922 38.460 0.000 0.000 1.289 252 Y HN -0.205 nan 8.280 nan 0.000 0.471 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.029 63.100 -0.119 0.000 0.800 253 P CB 0.000 31.690 31.700 -0.017 0.000 0.726