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 2ph9_1_B DATA FIRST_RESID -7 DATA SEQUENCE YKDDDDKLHS QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK DATA SEQUENCE ADSSTNEVDL VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA DATA SEQUENCE YSSTRPVQVL SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGATcAV DATA SEQUENCE KFGSWVYSGF EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP DATA SEQUENCE EPYIDVNLVV KFRERR 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 -7 Y HA 0.000 nan 4.550 nan 0.000 0.201 -7 Y C 0.000 175.893 175.900 -0.011 0.000 1.272 -7 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 -7 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 -6 K N 0.856 120.935 120.400 -0.535 0.000 2.001 -6 K HA -0.164 4.160 4.320 0.007 0.000 0.214 -6 K C 0.916 177.183 176.600 -0.555 0.000 1.050 -6 K CA 2.990 58.967 56.287 -0.517 0.000 0.934 -6 K CB -0.818 31.424 32.500 -0.429 0.000 0.718 -6 K HN 0.738 nan 8.250 nan 0.000 0.443 -5 D N 0.271 120.141 120.400 -0.883 0.000 2.178 -5 D HA -0.105 4.540 4.640 0.007 0.000 0.202 -5 D C 1.376 177.550 176.300 -0.210 0.000 0.974 -5 D CA 1.237 54.978 54.000 -0.431 0.000 0.841 -5 D CB -0.103 40.506 40.800 -0.319 0.000 0.953 -5 D HN 0.309 nan 8.370 nan 0.000 0.478 -4 D N 0.332 120.638 120.400 -0.158 0.000 2.178 -4 D HA -0.109 4.536 4.640 0.007 0.000 0.202 -4 D C 1.367 177.664 176.300 -0.005 0.000 0.974 -4 D CA 0.821 54.824 54.000 0.005 0.000 0.841 -4 D CB -0.052 40.817 40.800 0.115 0.000 0.953 -4 D HN 0.129 nan 8.370 nan 0.000 0.478 -3 D N 0.692 121.063 120.400 -0.049 0.000 2.097 -3 D HA -0.108 4.536 4.640 0.007 0.000 0.197 -3 D C 1.405 177.688 176.300 -0.029 0.000 0.984 -3 D CA 0.800 54.793 54.000 -0.012 0.000 0.826 -3 D CB -0.240 40.512 40.800 -0.080 0.000 0.973 -3 D HN 0.095 nan 8.370 nan 0.000 0.460 -2 D N 0.135 120.456 120.400 -0.132 0.000 2.221 -2 D HA -0.100 4.544 4.640 0.007 0.000 0.204 -2 D C 1.814 178.109 176.300 -0.008 0.000 0.982 -2 D CA 0.876 54.803 54.000 -0.121 0.000 0.857 -2 D CB 0.046 40.766 40.800 -0.133 0.000 0.934 -2 D HN 0.190 nan 8.370 nan 0.000 0.475 -1 K N -0.239 120.164 120.400 0.005 0.000 2.116 -1 K HA 0.079 4.403 4.320 0.007 0.000 0.203 -1 K C 2.075 178.707 176.600 0.053 0.000 1.052 -1 K CA 0.180 56.483 56.287 0.027 0.000 0.952 -1 K CB -0.019 32.492 32.500 0.018 0.000 0.729 -1 K HN 0.112 nan 8.250 nan 0.000 0.446 0 L N 0.504 121.775 121.223 0.080 0.000 2.083 0 L HA -0.215 4.129 4.340 0.007 0.000 0.209 0 L C 2.095 179.016 176.870 0.086 0.000 1.083 0 L CA 1.434 56.322 54.840 0.080 0.000 0.752 0 L CB -0.159 41.957 42.059 0.096 0.000 0.899 0 L HN 0.280 nan 8.230 nan 0.000 0.433 1 H N -0.993 118.063 119.070 -0.023 0.000 2.326 1 H HA -0.140 4.416 4.556 0.001 0.000 0.301 1 H C 2.553 177.868 175.328 -0.021 0.000 1.081 1 H CA 1.705 57.739 56.048 -0.024 0.000 1.334 1 H CB -0.283 29.464 29.762 -0.026 0.000 1.385 1 H HN 0.425 nan 8.280 nan 0.000 0.504 2 S N 0.125 115.893 115.700 0.113 0.000 2.399 2 S HA -0.201 4.274 4.470 0.007 0.000 0.231 2 S C 1.973 176.581 174.600 0.013 0.000 1.022 2 S CA 1.160 59.392 58.200 0.053 0.000 0.983 2 S CB -0.157 63.069 63.200 0.042 0.000 0.803 2 S HN 0.457 nan 8.310 nan 0.000 0.480 3 Q N 1.059 120.863 119.800 0.007 0.000 2.046 3 Q HA 0.063 4.407 4.340 0.007 0.000 0.200 3 Q C 2.638 178.608 176.000 -0.051 0.000 0.975 3 Q CA 1.348 57.138 55.803 -0.023 0.000 0.836 3 Q CB -0.517 28.213 28.738 -0.013 0.000 0.896 3 Q HN 0.757 nan 8.270 nan 0.000 0.428 4 A N 1.366 124.153 122.820 -0.056 0.000 1.933 4 A HA -0.225 4.099 4.320 0.007 0.000 0.218 4 A C 1.744 179.283 177.584 -0.075 0.000 1.175 4 A CA 1.593 53.579 52.037 -0.084 0.000 0.628 4 A CB -0.511 18.407 19.000 -0.136 0.000 0.814 4 A HN 0.311 nan 8.150 nan 0.000 0.444 5 N N -0.251 118.420 118.700 -0.047 0.000 2.120 5 N HA -0.129 4.615 4.740 0.007 0.000 0.188 5 N C 1.599 177.064 175.510 -0.074 0.000 1.024 5 N CA 1.466 54.511 53.050 -0.008 0.000 0.852 5 N CB -0.565 37.942 38.487 0.034 0.000 1.003 5 N HN 0.402 nan 8.380 nan 0.000 0.424 6 L N 1.067 122.211 121.223 -0.131 0.000 2.046 6 L HA 0.022 4.366 4.340 0.007 0.000 0.208 6 L C 2.135 178.808 176.870 -0.329 0.000 1.077 6 L CA 1.440 56.122 54.840 -0.263 0.000 0.747 6 L CB -0.561 41.384 42.059 -0.189 0.000 0.896 6 L HN 0.124 nan 8.230 nan 0.000 0.432 7 M N -1.243 118.233 119.600 -0.208 0.000 2.175 7 M HA -0.194 4.291 4.480 0.007 0.000 0.264 7 M C 2.422 178.603 176.300 -0.199 0.000 1.063 7 M CA 1.621 56.807 55.300 -0.190 0.000 1.119 7 M CB -0.334 32.197 32.600 -0.114 0.000 1.377 7 M HN 0.231 nan 8.290 nan 0.000 0.415 8 R N 0.703 121.113 120.500 -0.149 0.000 2.081 8 R HA -0.180 4.164 4.340 0.007 0.000 0.235 8 R C 2.132 178.328 176.300 -0.173 0.000 1.131 8 R CA 1.351 57.395 56.100 -0.093 0.000 0.960 8 R CB -0.332 29.971 30.300 0.004 0.000 0.856 8 R HN 0.260 nan 8.270 nan 0.000 0.436 9 L N 1.511 122.515 121.223 -0.365 0.000 1.989 9 L HA -0.163 4.182 4.340 0.007 0.000 0.211 9 L C 1.848 178.206 176.870 -0.853 0.000 1.071 9 L CA 1.957 56.258 54.840 -0.898 0.000 0.749 9 L CB -0.441 40.828 42.059 -1.315 0.000 0.890 9 L HN 0.078 nan 8.230 nan 0.000 0.431 10 K N -0.855 119.035 120.400 -0.850 0.000 2.063 10 K HA -0.189 4.135 4.320 0.007 0.000 0.208 10 K C 2.357 178.570 176.600 -0.646 0.000 1.048 10 K CA 1.593 57.319 56.287 -0.934 0.000 0.928 10 K CB -0.410 31.706 32.500 -0.639 0.000 0.713 10 K HN 0.487 nan 8.250 nan 0.000 0.442 11 S N 1.351 116.842 115.700 -0.349 0.000 2.348 11 S HA -0.188 4.286 4.470 0.007 0.000 0.221 11 S C 1.473 175.975 174.600 -0.162 0.000 1.033 11 S CA 1.767 59.864 58.200 -0.170 0.000 1.010 11 S CB -0.327 62.811 63.200 -0.104 0.000 0.891 11 S HN 0.182 nan 8.310 nan 0.000 0.442 12 D N 1.045 121.334 120.400 -0.186 0.000 2.190 12 D HA -0.055 4.589 4.640 0.007 0.000 0.200 12 D C 1.849 178.065 176.300 -0.141 0.000 0.992 12 D CA 0.932 54.865 54.000 -0.112 0.000 0.854 12 D CB -0.250 40.526 40.800 -0.040 0.000 0.936 12 D HN 0.410 nan 8.370 nan 0.000 0.462 13 L N -1.175 119.857 121.223 -0.319 0.000 2.145 13 L HA 0.052 4.396 4.340 0.007 0.000 0.201 13 L C 1.990 178.825 176.870 -0.058 0.000 1.075 13 L CA 0.546 55.219 54.840 -0.277 0.000 0.773 13 L CB -0.238 41.484 42.059 -0.561 0.000 0.936 13 L HN 0.003 nan 8.230 nan 0.000 0.451 14 F N -0.181 119.765 119.950 -0.006 0.000 2.710 14 F HA 0.006 4.537 4.527 0.007 0.000 0.298 14 F C 1.855 177.670 175.800 0.026 0.000 1.137 14 F CA -0.199 57.815 58.000 0.024 0.000 1.444 14 F CB 0.056 39.063 39.000 0.011 0.000 1.111 14 F HN 0.223 nan 8.300 nan 0.000 0.580 15 N N 0.208 118.996 118.700 0.147 0.000 2.646 15 N HA 0.060 4.805 4.740 0.007 0.000 0.214 15 N C 0.390 175.945 175.510 0.075 0.000 1.042 15 N CA 0.014 53.124 53.050 0.099 0.000 0.925 15 N CB -0.374 38.152 38.487 0.064 0.000 1.383 15 N HN -0.049 nan 8.380 nan 0.000 0.439 16 R N 1.936 122.468 120.500 0.053 0.000 2.483 16 R HA 0.118 4.462 4.340 0.007 0.000 0.329 16 R C -0.237 176.105 176.300 0.070 0.000 0.961 16 R CA 0.288 56.418 56.100 0.051 0.000 1.041 16 R CB -0.461 29.862 30.300 0.039 0.000 0.930 16 R HN 0.115 nan 8.270 nan 0.000 0.413 17 S N 3.432 119.173 115.700 0.070 0.000 3.442 17 S HA -0.102 4.372 4.470 0.007 0.000 0.444 17 S C -2.062 172.604 174.600 0.111 0.000 0.738 17 S CA -0.104 58.145 58.200 0.082 0.000 1.342 17 S CB -0.605 62.644 63.200 0.081 0.000 1.270 17 S HN 0.550 nan 8.310 nan 0.000 0.695 18 P HA 0.166 nan 4.420 nan 0.000 0.277 18 P C 0.466 177.861 177.300 0.157 0.000 1.240 18 P CA -0.648 62.531 63.100 0.132 0.000 0.798 18 P CB 0.411 32.170 31.700 0.097 0.000 0.979 19 M N 2.737 122.451 119.600 0.190 0.000 2.649 19 M HA -0.243 4.241 4.480 0.007 0.000 0.512 19 M C -0.341 176.095 176.300 0.225 0.000 1.403 19 M CA 0.539 55.972 55.300 0.222 0.000 0.937 19 M CB -1.519 31.180 32.600 0.165 0.000 1.702 19 M HN 0.393 nan 8.290 nan 0.000 0.510 20 Y N 6.497 126.854 120.300 0.094 0.000 2.887 20 Y HA -0.209 4.345 4.550 0.007 0.000 0.399 20 Y C -1.641 174.252 175.900 -0.010 0.000 1.014 20 Y CA 0.512 58.628 58.100 0.027 0.000 1.510 20 Y CB 0.353 38.828 38.460 0.026 0.000 0.976 20 Y HN 0.544 nan 8.280 nan 0.000 0.528 21 P HA 0.243 nan 4.420 nan 0.000 0.257 21 P C 0.401 177.347 177.300 -0.589 0.000 1.281 21 P CA 1.137 64.002 63.100 -0.391 0.000 0.826 21 P CB 0.192 31.739 31.700 -0.255 0.000 1.237 22 G N 1.465 109.418 108.800 -1.412 0.000 2.746 22 G HA2 -0.098 3.867 3.960 0.007 0.000 0.685 22 G HA3 -0.098 3.867 3.960 0.007 0.000 0.685 22 G C -3.123 171.175 174.900 -1.003 0.000 1.350 22 G CA -0.819 43.492 45.100 -1.316 0.000 0.837 22 G HN 0.085 nan 8.290 nan 0.000 0.564 23 P HA 0.499 nan 4.420 nan 0.000 0.274 23 P C 0.313 177.464 177.300 -0.248 0.000 1.246 23 P CA 0.636 63.480 63.100 -0.426 0.000 0.795 23 P CB 1.308 32.737 31.700 -0.451 0.000 1.006 24 T N -3.212 111.269 114.554 -0.121 0.000 2.778 24 T HA 0.372 4.726 4.350 0.007 0.000 0.293 24 T C 0.996 175.693 174.700 -0.004 0.000 1.144 24 T CA -0.828 61.257 62.100 -0.025 0.000 1.010 24 T CB 1.296 70.143 68.868 -0.035 0.000 1.325 24 T HN 0.144 nan 8.240 nan 0.000 0.515 25 K N 0.032 120.442 120.400 0.016 0.000 2.152 25 K HA -0.077 4.248 4.320 0.007 0.000 0.206 25 K C 1.155 177.726 176.600 -0.048 0.000 1.048 25 K CA 1.672 57.950 56.287 -0.015 0.000 0.933 25 K CB -0.077 32.394 32.500 -0.048 0.000 0.721 25 K HN 0.503 nan 8.250 nan 0.000 0.447 26 D N 0.001 120.378 120.400 -0.038 0.000 2.348 26 D HA -0.049 4.595 4.640 0.007 0.000 0.211 26 D C -0.185 176.099 176.300 -0.027 0.000 0.998 26 D CA 0.817 54.794 54.000 -0.038 0.000 0.873 26 D CB 0.365 41.146 40.800 -0.032 0.000 0.925 26 D HN 0.094 nan 8.370 nan 0.000 0.524 27 D N 0.363 120.747 120.400 -0.026 0.000 2.846 27 D HA 0.152 4.796 4.640 0.007 0.000 0.279 27 D C -2.682 173.603 176.300 -0.026 0.000 1.222 27 D CA -1.713 52.278 54.000 -0.016 0.000 0.769 27 D CB 1.269 42.065 40.800 -0.007 0.000 1.299 27 D HN -0.123 nan 8.370 nan 0.000 0.537 28 P HA 0.380 nan 4.420 nan 0.000 0.276 28 P C -0.868 176.421 177.300 -0.017 0.000 1.261 28 P CA -0.780 62.309 63.100 -0.018 0.000 0.800 28 P CB 1.360 33.071 31.700 0.018 0.000 1.066 29 L N 0.046 121.254 121.223 -0.025 0.000 2.409 29 L HA 0.549 4.893 4.340 0.007 0.000 0.262 29 L C -0.917 175.976 176.870 0.038 0.000 0.992 29 L CA -0.091 54.748 54.840 -0.001 0.000 0.817 29 L CB 2.185 44.210 42.059 -0.057 0.000 1.350 29 L HN 0.253 nan 8.230 nan 0.000 0.411 30 T N 3.269 117.870 114.554 0.078 0.000 2.770 30 T HA 0.616 4.971 4.350 0.007 0.000 0.283 30 T C -0.754 174.034 174.700 0.148 0.000 0.988 30 T CA -0.368 61.786 62.100 0.091 0.000 0.957 30 T CB 1.271 70.183 68.868 0.074 0.000 0.930 30 T HN 0.339 nan 8.240 nan 0.000 0.443 31 V N 3.868 123.864 119.914 0.137 0.000 2.427 31 V HA 0.434 4.558 4.120 0.007 0.000 0.286 31 V C 0.439 176.611 176.094 0.129 0.000 1.034 31 V CA -0.683 61.724 62.300 0.179 0.000 0.893 31 V CB 1.693 33.594 31.823 0.129 0.000 0.982 31 V HN 0.922 nan 8.190 nan 0.000 0.452 32 T N 6.810 121.445 114.554 0.135 0.000 2.749 32 T HA 0.627 4.981 4.350 0.007 0.000 0.287 32 T C -0.300 174.417 174.700 0.029 0.000 0.970 32 T CA -0.206 61.935 62.100 0.069 0.000 0.980 32 T CB 0.602 69.500 68.868 0.051 0.000 0.924 32 T HN 0.336 nan 8.240 nan 0.000 0.456 33 L N 2.490 123.701 121.223 -0.020 0.000 2.331 33 L HA 0.856 5.200 4.340 0.007 0.000 0.275 33 L C 0.614 177.381 176.870 -0.170 0.000 1.022 33 L CA -0.766 53.990 54.840 -0.139 0.000 0.812 33 L CB 1.855 43.823 42.059 -0.151 0.000 1.257 33 L HN 0.773 nan 8.230 nan 0.000 0.435 34 G N 1.386 109.982 108.800 -0.339 0.000 2.719 34 G HA2 0.660 4.625 3.960 0.007 0.000 0.298 34 G HA3 0.660 4.625 3.960 0.007 0.000 0.298 34 G C -1.759 172.849 174.900 -0.486 0.000 1.411 34 G CA -0.328 44.625 45.100 -0.245 0.000 0.991 34 G HN 0.222 nan 8.290 nan 0.000 0.509 35 F N 0.522 120.399 119.950 -0.122 0.000 2.469 35 F HA 0.578 5.109 4.527 0.008 0.000 0.332 35 F C 0.550 176.314 175.800 -0.059 0.000 1.103 35 F CA -0.582 57.336 58.000 -0.136 0.000 0.979 35 F CB 3.019 41.848 39.000 -0.284 0.000 1.137 35 F HN 0.227 nan 8.300 nan 0.000 0.463 36 T N 4.743 119.379 114.554 0.137 0.000 2.893 36 T HA 0.313 4.667 4.350 0.007 0.000 0.324 36 T C -0.794 173.898 174.700 -0.013 0.000 1.082 36 T CA -0.402 61.723 62.100 0.042 0.000 0.983 36 T CB 0.483 69.359 68.868 0.014 0.000 1.005 36 T HN 0.329 nan 8.240 nan 0.000 0.475 37 L N 4.080 125.340 121.223 0.063 0.000 2.315 37 L HA 0.315 4.659 4.340 0.007 0.000 0.283 37 L C 1.250 178.202 176.870 0.136 0.000 1.089 37 L CA 0.531 55.446 54.840 0.126 0.000 0.833 37 L CB 0.628 42.770 42.059 0.139 0.000 1.170 37 L HN 0.621 nan 8.230 nan 0.000 0.442 38 Q N 1.871 121.663 119.800 -0.013 0.000 2.226 38 Q HA 0.115 4.459 4.340 0.007 0.000 0.199 38 Q C -0.411 175.401 176.000 -0.313 0.000 0.945 38 Q CA 0.676 56.382 55.803 -0.160 0.000 0.861 38 Q CB 0.653 29.228 28.738 -0.271 0.000 0.953 38 Q HN 0.710 nan 8.270 nan 0.000 0.490 39 D N -1.060 119.253 120.400 -0.146 0.000 2.787 39 D HA 0.253 4.898 4.640 0.007 0.000 0.215 39 D C -1.525 174.842 176.300 0.112 0.000 1.246 39 D CA -0.339 53.541 54.000 -0.200 0.000 0.798 39 D CB 1.381 42.091 40.800 -0.150 0.000 1.649 39 D HN -0.038 nan 8.370 nan 0.000 0.507 40 I N 3.726 124.447 120.570 0.252 0.000 2.322 40 I HA 0.138 4.312 4.170 0.007 0.000 0.292 40 I C 1.463 177.686 176.117 0.178 0.000 1.060 40 I CA -0.443 60.924 61.300 0.113 0.000 1.309 40 I CB 1.490 39.429 38.000 -0.101 0.000 1.415 40 I HN 0.255 nan 8.210 nan 0.000 0.492 41 V N 5.569 125.547 119.914 0.107 0.000 2.446 41 V HA 0.025 4.149 4.120 0.007 0.000 0.244 41 V C 0.773 176.982 176.094 0.191 0.000 1.039 41 V CA 1.241 63.621 62.300 0.133 0.000 1.045 41 V CB -0.199 31.664 31.823 0.066 0.000 0.681 41 V HN 0.694 nan 8.190 nan 0.000 0.459 42 K N -0.515 119.950 120.400 0.109 0.000 2.542 42 K HA 0.655 4.980 4.320 0.007 0.000 0.259 42 K C -1.788 174.804 176.600 -0.015 0.000 0.932 42 K CA -0.337 56.023 56.287 0.121 0.000 0.820 42 K CB 2.275 34.822 32.500 0.078 0.000 1.345 42 K HN 0.121 nan 8.250 nan 0.000 0.432 43 A N 2.944 125.782 122.820 0.030 0.000 2.375 43 A HA 0.307 4.631 4.320 0.007 0.000 0.291 43 A C -1.533 176.071 177.584 0.033 0.000 1.160 43 A CA -0.606 51.409 52.037 -0.038 0.000 0.747 43 A CB 1.087 20.035 19.000 -0.088 0.000 1.170 43 A HN 0.649 nan 8.150 nan 0.000 0.458 44 D N 2.629 123.024 120.400 -0.009 0.000 2.412 44 D HA 0.269 4.913 4.640 0.007 0.000 0.224 44 D C 1.149 177.446 176.300 -0.005 0.000 1.093 44 D CA 0.273 54.276 54.000 0.005 0.000 0.850 44 D CB 1.312 42.107 40.800 -0.008 0.000 1.046 44 D HN 0.401 nan 8.370 nan 0.000 0.507 45 S N 1.424 117.131 115.700 0.012 0.000 2.603 45 S HA -0.089 4.386 4.470 0.007 0.000 0.220 45 S C 1.564 176.162 174.600 -0.002 0.000 0.967 45 S CA 0.496 58.698 58.200 0.002 0.000 0.920 45 S CB -0.129 63.078 63.200 0.012 0.000 0.773 45 S HN 0.336 nan 8.310 nan 0.000 0.529 46 S N 1.267 116.967 115.700 -0.000 0.000 2.503 46 S HA 0.018 4.493 4.470 0.007 0.000 0.217 46 S C 1.568 176.164 174.600 -0.008 0.000 0.999 46 S CA 0.639 58.838 58.200 -0.002 0.000 0.914 46 S CB -0.506 62.696 63.200 0.003 0.000 0.782 46 S HN 0.708 nan 8.310 nan 0.000 0.520 47 T N -2.270 112.275 114.554 -0.014 0.000 3.004 47 T HA 0.284 4.638 4.350 0.007 0.000 0.266 47 T C 0.032 174.712 174.700 -0.033 0.000 0.986 47 T CA -0.245 61.843 62.100 -0.020 0.000 0.902 47 T CB -0.445 68.412 68.868 -0.018 0.000 1.118 47 T HN 0.190 nan 8.240 nan 0.000 0.522 48 N N 2.398 121.073 118.700 -0.041 0.000 2.696 48 N HA -0.128 4.616 4.740 0.007 0.000 0.256 48 N C -1.004 174.440 175.510 -0.110 0.000 1.031 48 N CA 0.894 53.905 53.050 -0.065 0.000 0.730 48 N CB -1.211 37.245 38.487 -0.051 0.000 0.894 48 N HN 0.773 nan 8.380 nan 0.000 0.544 49 E N -0.734 119.391 120.200 -0.125 0.000 2.248 49 E HA 0.656 5.011 4.350 0.007 0.000 0.267 49 E C -0.604 175.856 176.600 -0.232 0.000 0.877 49 E CA -0.878 55.411 56.400 -0.185 0.000 0.759 49 E CB 2.445 32.085 29.700 -0.100 0.000 1.182 49 E HN -0.037 nan 8.360 nan 0.000 0.418 50 V N 2.244 121.907 119.914 -0.419 0.000 2.680 50 V HA 0.290 4.414 4.120 0.007 0.000 0.309 50 V C -1.106 174.870 176.094 -0.197 0.000 1.052 50 V CA -0.853 61.231 62.300 -0.360 0.000 0.908 50 V CB 2.217 33.729 31.823 -0.517 0.000 1.001 50 V HN 0.641 nan 8.190 nan 0.000 0.431 51 D N 3.981 124.347 120.400 -0.057 0.000 2.256 51 D HA 0.628 5.272 4.640 0.007 0.000 0.240 51 D C -0.583 175.782 176.300 0.109 0.000 1.062 51 D CA -0.026 54.012 54.000 0.063 0.000 0.832 51 D CB 1.566 42.390 40.800 0.039 0.000 1.135 51 D HN 0.263 nan 8.370 nan 0.000 0.484 52 L N 1.337 122.689 121.223 0.216 0.000 2.333 52 L HA 0.663 5.008 4.340 0.007 0.000 0.269 52 L C -0.549 176.418 176.870 0.161 0.000 1.010 52 L CA -1.242 53.732 54.840 0.224 0.000 0.818 52 L CB 2.016 44.284 42.059 0.349 0.000 1.306 52 L HN 0.003 nan 8.230 nan 0.000 0.430 53 V N 2.112 122.090 119.914 0.106 0.000 2.487 53 V HA 0.550 4.674 4.120 0.007 0.000 0.298 53 V C -1.108 174.989 176.094 0.006 0.000 1.028 53 V CA -0.538 61.736 62.300 -0.044 0.000 0.860 53 V CB 1.473 33.256 31.823 -0.067 0.000 0.991 53 V HN 0.698 nan 8.190 nan 0.000 0.427 54 Y N 2.487 122.785 120.300 -0.004 0.000 2.670 54 Y HA 0.725 5.280 4.550 0.007 0.000 0.334 54 Y C -1.624 174.310 175.900 0.057 0.000 1.185 54 Y CA -2.028 56.036 58.100 -0.060 0.000 1.053 54 Y CB 1.244 39.739 38.460 0.059 0.000 1.298 54 Y HN 0.500 nan 8.280 nan 0.000 0.459 55 Y N 0.826 121.250 120.300 0.207 0.000 2.328 55 Y HA 0.381 4.936 4.550 0.008 0.000 0.337 55 Y C 0.046 175.985 175.900 0.066 0.000 1.008 55 Y CA -0.998 57.134 58.100 0.054 0.000 1.129 55 Y CB 1.742 40.189 38.460 -0.021 0.000 1.185 55 Y HN 0.624 nan 8.280 nan 0.000 0.476 56 E N 4.390 124.646 120.200 0.094 0.000 2.035 56 E HA 0.067 4.421 4.350 0.007 0.000 0.271 56 E C -0.936 175.478 176.600 -0.310 0.000 0.953 56 E CA -0.569 55.640 56.400 -0.319 0.000 0.777 56 E CB 0.844 30.389 29.700 -0.259 0.000 1.104 56 E HN 0.657 nan 8.360 nan 0.000 0.408 57 Q N 3.804 123.421 119.800 -0.304 0.000 2.293 57 Q HA 0.078 4.423 4.340 0.007 0.000 0.263 57 Q C -0.886 175.020 176.000 -0.157 0.000 1.002 57 Q CA 0.083 55.773 55.803 -0.189 0.000 0.910 57 Q CB 0.737 29.399 28.738 -0.126 0.000 1.185 57 Q HN 0.519 nan 8.270 nan 0.000 0.401 58 Q N 3.307 123.096 119.800 -0.018 0.000 2.337 58 Q HA 0.543 4.887 4.340 0.007 0.000 0.266 58 Q C -0.926 175.235 176.000 0.269 0.000 1.023 58 Q CA -0.824 55.082 55.803 0.171 0.000 0.829 58 Q CB 2.243 31.190 28.738 0.348 0.000 1.306 58 Q HN 0.344 nan 8.270 nan 0.000 0.449 59 R N 2.253 122.930 120.500 0.295 0.000 2.574 59 R HA 0.510 4.854 4.340 0.007 0.000 0.288 59 R C -1.938 174.580 176.300 0.362 0.000 1.004 59 R CA -0.367 55.826 56.100 0.155 0.000 0.895 59 R CB 1.644 31.963 30.300 0.031 0.000 1.191 59 R HN 0.849 nan 8.270 nan 0.000 0.444 60 W N 1.898 123.219 121.300 0.034 0.000 2.988 60 W HA 0.601 5.266 4.660 0.008 0.000 0.355 60 W C -1.582 174.934 176.519 -0.006 0.000 1.233 60 W CA -0.962 56.405 57.345 0.037 0.000 1.176 60 W CB 1.029 30.557 29.460 0.113 0.000 1.477 60 W HN 0.390 nan 8.180 nan 0.000 0.582 61 K N 1.845 122.328 120.400 0.139 0.000 2.535 61 K HA 0.583 4.908 4.320 0.007 0.000 0.250 61 K C -1.946 174.655 176.600 0.002 0.000 0.948 61 K CA -0.573 55.692 56.287 -0.037 0.000 0.796 61 K CB 1.480 33.943 32.500 -0.060 0.000 1.216 61 K HN 0.726 nan 8.250 nan 0.000 0.432 62 L N 4.224 125.404 121.223 -0.071 0.000 2.341 62 L HA 0.326 4.670 4.340 0.007 0.000 0.278 62 L C 0.754 177.568 176.870 -0.095 0.000 1.005 62 L CA -0.979 53.782 54.840 -0.131 0.000 0.818 62 L CB 1.610 43.523 42.059 -0.244 0.000 1.259 62 L HN 0.719 nan 8.230 nan 0.000 0.418 63 N N 0.732 119.390 118.700 -0.070 0.000 2.149 63 N HA -0.167 4.577 4.740 0.007 0.000 0.188 63 N C 1.822 177.332 175.510 -0.001 0.000 1.019 63 N CA 1.624 54.655 53.050 -0.031 0.000 0.857 63 N CB 0.008 38.489 38.487 -0.010 0.000 0.997 63 N HN 0.709 nan 8.380 nan 0.000 0.426 64 S N -0.431 115.267 115.700 -0.004 0.000 2.547 64 S HA 0.017 4.491 4.470 0.007 0.000 0.235 64 S C 1.382 176.031 174.600 0.083 0.000 0.980 64 S CA 0.460 58.690 58.200 0.049 0.000 0.941 64 S CB -0.293 62.952 63.200 0.074 0.000 0.763 64 S HN 0.267 nan 8.310 nan 0.000 0.532 65 L N 0.284 121.547 121.223 0.066 0.000 2.769 65 L HA 0.419 4.763 4.340 0.007 0.000 0.240 65 L C 0.435 177.434 176.870 0.215 0.000 1.163 65 L CA -0.184 54.748 54.840 0.153 0.000 0.962 65 L CB -0.116 42.011 42.059 0.113 0.000 1.258 65 L HN 0.280 nan 8.230 nan 0.000 0.513 66 M N 0.366 120.042 119.600 0.126 0.000 2.250 66 M HA 0.260 4.744 4.480 0.007 0.000 0.344 66 M C -0.755 175.713 176.300 0.279 0.000 1.150 66 M CA 0.008 55.350 55.300 0.069 0.000 1.147 66 M CB 0.919 33.515 32.600 -0.008 0.000 1.498 66 M HN 0.134 nan 8.290 nan 0.000 0.461 67 W N 1.114 122.457 121.300 0.071 0.000 3.075 67 W HA 0.515 5.182 4.660 0.012 0.000 0.334 67 W C -1.797 174.828 176.519 0.177 0.000 1.243 67 W CA -1.005 56.411 57.345 0.119 0.000 1.170 67 W CB 0.517 30.003 29.460 0.044 0.000 1.452 67 W HN 0.403 nan 8.180 nan 0.000 0.572 68 D N 2.572 123.207 120.400 0.392 0.000 2.347 68 D HA 0.322 4.966 4.640 0.007 0.000 0.235 68 D C -1.440 175.095 176.300 0.391 0.000 1.149 68 D CA -2.488 51.649 54.000 0.228 0.000 0.850 68 D CB 1.838 42.737 40.800 0.165 0.000 1.061 68 D HN 0.056 nan 8.370 nan 0.000 0.487 69 P HA -0.145 nan 4.420 nan 0.000 0.217 69 P C 0.863 178.288 177.300 0.207 0.000 1.148 69 P CA 0.931 64.185 63.100 0.258 0.000 0.834 69 P CB 0.304 31.954 31.700 -0.084 0.000 0.783 70 N N -0.661 118.103 118.700 0.107 0.000 2.289 70 N HA -0.143 4.601 4.740 0.007 0.000 0.184 70 N C 1.350 176.873 175.510 0.021 0.000 1.016 70 N CA 0.980 54.061 53.050 0.051 0.000 0.872 70 N CB -0.383 38.115 38.487 0.019 0.000 0.973 70 N HN 0.327 nan 8.380 nan 0.000 0.433 71 E N -1.437 118.773 120.200 0.017 0.000 2.442 71 E HA -0.037 4.317 4.350 0.007 0.000 0.195 71 E C -0.202 176.095 176.600 -0.506 0.000 1.030 71 E CA 0.455 56.709 56.400 -0.244 0.000 0.869 71 E CB 0.219 29.725 29.700 -0.324 0.000 0.857 71 E HN 0.529 nan 8.360 nan 0.000 0.505 72 Y N 0.236 120.567 120.300 0.052 0.000 2.578 72 Y HA 0.326 4.879 4.550 0.004 0.000 0.317 72 Y C 0.946 176.853 175.900 0.013 0.000 0.940 72 Y CA -0.433 57.661 58.100 -0.009 0.000 1.174 72 Y CB 1.131 39.528 38.460 -0.105 0.000 1.198 72 Y HN 0.027 nan 8.280 nan 0.000 0.597 73 G N 1.555 110.407 108.800 0.088 0.000 2.356 73 G HA2 -0.434 3.531 3.960 0.007 0.000 0.296 73 G HA3 -0.434 3.531 3.960 0.007 0.000 0.296 73 G C 0.475 175.429 174.900 0.090 0.000 1.022 73 G CA 0.996 46.140 45.100 0.073 0.000 0.961 73 G HN 0.820 nan 8.290 nan 0.000 0.510 74 N N -2.395 116.371 118.700 0.110 0.000 2.776 74 N HA -0.181 4.564 4.740 0.007 0.000 0.250 74 N C 0.432 176.020 175.510 0.131 0.000 1.112 74 N CA 0.880 53.986 53.050 0.093 0.000 0.733 74 N CB -0.885 37.629 38.487 0.045 0.000 1.097 74 N HN 0.742 nan 8.380 nan 0.000 0.558 75 I N 0.556 121.256 120.570 0.215 0.000 2.471 75 I HA 0.044 4.218 4.170 0.007 0.000 0.286 75 I C 1.812 178.194 176.117 0.441 0.000 1.079 75 I CA 0.502 61.965 61.300 0.271 0.000 1.398 75 I CB 0.996 39.121 38.000 0.207 0.000 1.403 75 I HN 0.253 nan 8.210 nan 0.000 0.530 76 T N 0.017 114.767 114.554 0.327 0.000 2.990 76 T HA 0.215 4.569 4.350 0.007 0.000 0.250 76 T C -0.081 174.858 174.700 0.398 0.000 1.041 76 T CA -0.079 62.177 62.100 0.259 0.000 1.010 76 T CB -0.040 68.884 68.868 0.092 0.000 1.003 76 T HN 0.698 nan 8.240 nan 0.000 0.499 77 D N 0.601 121.265 120.400 0.440 0.000 2.671 77 D HA 0.550 5.194 4.640 0.007 0.000 0.273 77 D C -0.978 175.543 176.300 0.367 0.000 1.264 77 D CA -1.126 53.094 54.000 0.367 0.000 0.788 77 D CB 0.687 41.561 40.800 0.124 0.000 1.324 77 D HN 0.303 nan 8.370 nan 0.000 0.424 78 F N -2.589 117.460 119.950 0.164 0.000 2.668 78 F HA 0.816 5.350 4.527 0.012 0.000 0.309 78 F C -1.171 174.663 175.800 0.056 0.000 1.117 78 F CA -1.238 56.799 58.000 0.062 0.000 0.951 78 F CB 1.287 40.269 39.000 -0.030 0.000 1.323 78 F HN 0.193 nan 8.300 nan 0.000 0.451 79 R N 0.945 121.608 120.500 0.273 0.000 2.368 79 R HA 0.745 5.089 4.340 0.007 0.000 0.302 79 R C -0.695 175.789 176.300 0.306 0.000 1.002 79 R CA -0.510 55.691 56.100 0.168 0.000 0.929 79 R CB 1.498 31.870 30.300 0.119 0.000 1.073 79 R HN 0.909 nan 8.270 nan 0.000 0.464 80 T N 0.162 114.840 114.554 0.206 0.000 2.889 80 T HA 0.276 4.630 4.350 0.007 0.000 0.315 80 T C -0.898 173.859 174.700 0.094 0.000 1.291 80 T CA -0.563 61.681 62.100 0.240 0.000 1.028 80 T CB 1.138 70.292 68.868 0.476 0.000 1.235 80 T HN 0.500 nan 8.240 nan 0.000 0.491 81 S N 2.203 117.935 115.700 0.053 0.000 2.552 81 S HA 0.325 4.799 4.470 0.007 0.000 0.289 81 S C 1.731 176.281 174.600 -0.083 0.000 1.304 81 S CA 0.287 58.481 58.200 -0.010 0.000 1.063 81 S CB 0.168 63.355 63.200 -0.022 0.000 0.848 81 S HN 0.932 nan 8.310 nan 0.000 0.499 82 A N 5.141 127.879 122.820 -0.137 0.000 2.024 82 A HA 0.046 4.371 4.320 0.007 0.000 0.220 82 A C 2.354 179.809 177.584 -0.216 0.000 1.164 82 A CA 1.809 53.667 52.037 -0.298 0.000 0.643 82 A CB -1.264 17.401 19.000 -0.559 0.000 0.806 82 A HN 1.322 nan 8.150 nan 0.000 0.451 83 A N -0.306 122.427 122.820 -0.145 0.000 2.125 83 A HA -0.121 4.203 4.320 0.007 0.000 0.219 83 A C 1.466 178.959 177.584 -0.152 0.000 1.156 83 A CA 1.665 53.629 52.037 -0.122 0.000 0.671 83 A CB -0.397 18.554 19.000 -0.081 0.000 0.794 83 A HN 0.436 nan 8.150 nan 0.000 0.459 84 D N -0.521 119.748 120.400 -0.219 0.000 2.347 84 D HA 0.150 4.794 4.640 0.007 0.000 0.213 84 D C 0.705 176.733 176.300 -0.454 0.000 0.985 84 D CA 0.742 54.490 54.000 -0.421 0.000 0.879 84 D CB 0.027 40.455 40.800 -0.620 0.000 0.919 84 D HN 0.731 nan 8.370 nan 0.000 0.526 85 I N -4.856 115.601 120.570 -0.190 0.000 2.969 85 I HA 0.463 4.637 4.170 0.007 0.000 0.307 85 I C -0.818 175.388 176.117 0.148 0.000 1.149 85 I CA -1.579 59.733 61.300 0.021 0.000 1.008 85 I CB 1.742 39.814 38.000 0.121 0.000 1.232 85 I HN -0.239 nan 8.210 nan 0.000 0.435 86 W N 4.147 125.531 121.300 0.141 0.000 2.181 86 W HA 0.528 5.191 4.660 0.006 0.000 0.335 86 W C -0.266 176.322 176.519 0.115 0.000 1.310 86 W CA 0.795 58.233 57.345 0.155 0.000 1.226 86 W CB 0.900 30.561 29.460 0.334 0.000 1.155 86 W HN 0.793 nan 8.180 nan 0.000 0.565 87 T N 4.666 118.622 114.554 -0.996 0.000 2.906 87 T HA 0.594 4.949 4.350 0.007 0.000 0.295 87 T C -2.633 170.911 174.700 -1.927 0.000 1.061 87 T CA -2.150 59.239 62.100 -1.184 0.000 1.000 87 T CB 1.765 70.296 68.868 -0.562 0.000 1.103 87 T HN 0.332 nan 8.240 nan 0.000 0.486 88 P HA 0.268 nan 4.420 nan 0.000 0.276 88 P C -0.543 176.535 177.300 -0.370 0.000 1.244 88 P CA -0.238 62.306 63.100 -0.927 0.000 0.801 88 P CB 0.585 31.963 31.700 -0.538 0.000 1.006 89 D N 1.420 121.779 120.400 -0.069 0.000 3.179 89 D HA 0.097 4.742 4.640 0.007 0.000 0.267 89 D C 0.078 176.482 176.300 0.173 0.000 1.348 89 D CA -0.331 53.710 54.000 0.068 0.000 0.897 89 D CB -0.440 40.466 40.800 0.177 0.000 1.062 89 D HN 0.075 nan 8.370 nan 0.000 0.494 90 I N 1.312 121.959 120.570 0.129 0.000 2.533 90 I HA 0.148 4.322 4.170 0.007 0.000 0.284 90 I C 0.496 176.766 176.117 0.254 0.000 1.109 90 I CA 0.240 61.660 61.300 0.201 0.000 1.412 90 I CB 0.524 38.611 38.000 0.145 0.000 1.396 90 I HN 0.004 nan 8.210 nan 0.000 0.543 91 T N 4.718 119.461 114.554 0.315 0.000 2.900 91 T HA 0.606 4.960 4.350 0.007 0.000 0.295 91 T C -0.014 174.779 174.700 0.155 0.000 1.044 91 T CA -0.629 61.637 62.100 0.277 0.000 0.995 91 T CB 2.059 71.113 68.868 0.309 0.000 1.072 91 T HN 0.677 nan 8.240 nan 0.000 0.473 92 A N 1.309 124.120 122.820 -0.014 0.000 2.488 92 A HA 0.408 4.732 4.320 0.007 0.000 0.249 92 A C 0.240 177.800 177.584 -0.041 0.000 1.083 92 A CA -0.064 51.671 52.037 -0.504 0.000 0.768 92 A CB -0.149 18.584 19.000 -0.446 0.000 1.017 92 A HN 0.886 nan 8.150 nan 0.000 0.496 93 Y N 1.458 121.662 120.300 -0.159 0.000 2.519 93 Y HA 0.020 4.574 4.550 0.007 0.000 0.287 93 Y C 1.896 177.824 175.900 0.047 0.000 1.128 93 Y CA 0.861 58.997 58.100 0.061 0.000 1.282 93 Y CB -0.098 38.396 38.460 0.057 0.000 1.027 93 Y HN 0.725 nan 8.280 nan 0.000 0.551 94 S N -1.395 114.378 115.700 0.121 0.000 2.809 94 S HA 0.228 4.702 4.470 0.007 0.000 0.248 94 S C 0.260 174.931 174.600 0.119 0.000 1.071 94 S CA -0.463 57.808 58.200 0.118 0.000 1.059 94 S CB -0.522 62.754 63.200 0.126 0.000 0.923 94 S HN 0.158 nan 8.310 nan 0.000 0.516 95 S N 1.442 117.190 115.700 0.080 0.000 2.584 95 S HA 0.371 4.845 4.470 0.007 0.000 0.270 95 S C 0.962 175.605 174.600 0.071 0.000 1.346 95 S CA 0.403 58.660 58.200 0.095 0.000 1.018 95 S CB 0.883 64.114 63.200 0.052 0.000 0.899 95 S HN 0.688 nan 8.310 nan 0.000 0.542 96 T N -1.222 113.372 114.554 0.066 0.000 3.043 96 T HA 0.390 4.744 4.350 0.007 0.000 0.272 96 T C 0.362 175.075 174.700 0.022 0.000 0.990 96 T CA -0.586 61.535 62.100 0.034 0.000 0.897 96 T CB -0.110 68.771 68.868 0.021 0.000 1.111 96 T HN 0.673 nan 8.240 nan 0.000 0.529 97 R N 1.120 121.638 120.500 0.029 0.000 2.740 97 R HA 0.528 4.873 4.340 0.007 0.000 0.273 97 R C -3.197 173.111 176.300 0.015 0.000 0.998 97 R CA -2.024 54.087 56.100 0.017 0.000 0.900 97 R CB 1.107 31.420 30.300 0.021 0.000 1.223 97 R HN 0.049 nan 8.270 nan 0.000 0.466 98 P HA -0.008 nan 4.420 nan 0.000 0.266 98 P C -0.284 177.025 177.300 0.015 0.000 1.195 98 P CA -0.209 62.888 63.100 -0.005 0.000 0.768 98 P CB 0.435 32.127 31.700 -0.014 0.000 0.838 99 V N 4.035 123.964 119.914 0.026 0.000 2.673 99 V HA -0.064 4.060 4.120 0.007 0.000 0.303 99 V C 0.742 176.846 176.094 0.016 0.000 1.046 99 V CA 0.563 62.889 62.300 0.044 0.000 1.126 99 V CB -0.123 31.745 31.823 0.075 0.000 0.934 99 V HN 0.512 nan 8.190 nan 0.000 0.487 100 Q N 3.064 122.866 119.800 0.003 0.000 2.271 100 Q HA 0.507 4.851 4.340 0.007 0.000 0.258 100 Q C -0.965 175.017 176.000 -0.030 0.000 0.936 100 Q CA -0.631 55.165 55.803 -0.012 0.000 0.909 100 Q CB 2.197 30.927 28.738 -0.013 0.000 1.253 100 Q HN 0.603 nan 8.270 nan 0.000 0.440 101 V N 4.666 124.567 119.914 -0.022 0.000 2.432 101 V HA 0.130 4.254 4.120 0.007 0.000 0.275 101 V C 0.726 176.798 176.094 -0.037 0.000 1.043 101 V CA -0.095 62.186 62.300 -0.031 0.000 0.925 101 V CB 0.958 32.778 31.823 -0.005 0.000 0.985 101 V HN 0.788 nan 8.190 nan 0.000 0.466 102 L N 3.620 124.811 121.223 -0.054 0.000 2.640 102 L HA 0.250 4.594 4.340 0.007 0.000 0.230 102 L C 0.822 177.662 176.870 -0.049 0.000 1.123 102 L CA 0.272 55.084 54.840 -0.047 0.000 0.900 102 L CB 0.306 42.338 42.059 -0.045 0.000 1.146 102 L HN 0.788 nan 8.230 nan 0.000 0.484 103 S N -1.580 114.085 115.700 -0.058 0.000 2.595 103 S HA 0.669 5.143 4.470 0.007 0.000 0.281 103 S C -2.839 171.743 174.600 -0.029 0.000 1.117 103 S CA -1.440 56.720 58.200 -0.068 0.000 0.873 103 S CB 1.754 64.875 63.200 -0.131 0.000 1.108 103 S HN -0.237 nan 8.310 nan 0.000 0.477 104 P HA 0.163 nan 4.420 nan 0.000 0.265 104 P C -0.724 176.631 177.300 0.093 0.000 1.187 104 P CA -0.023 63.094 63.100 0.028 0.000 0.766 104 P CB 0.215 31.927 31.700 0.020 0.000 0.820 105 Q N 2.659 122.536 119.800 0.128 0.000 3.027 105 Q HA 0.319 4.664 4.340 0.007 0.000 0.260 105 Q C -0.136 175.975 176.000 0.185 0.000 1.379 105 Q CA 0.334 56.283 55.803 0.244 0.000 1.038 105 Q CB -0.473 28.352 28.738 0.146 0.000 1.578 105 Q HN 0.468 nan 8.270 nan 0.000 0.571 106 I N 0.057 120.784 120.570 0.261 0.000 2.647 106 I HA 0.726 4.900 4.170 0.007 0.000 0.295 106 I C -0.471 175.783 176.117 0.227 0.000 1.078 106 I CA -1.144 60.245 61.300 0.148 0.000 1.048 106 I CB 2.205 40.262 38.000 0.096 0.000 1.239 106 I HN 0.208 nan 8.210 nan 0.000 0.421 107 A N 4.710 127.587 122.820 0.094 0.000 2.430 107 A HA 0.889 5.213 4.320 0.007 0.000 0.300 107 A C -1.223 176.347 177.584 -0.024 0.000 1.124 107 A CA -0.601 51.483 52.037 0.077 0.000 0.766 107 A CB 1.922 20.884 19.000 -0.064 0.000 1.328 107 A HN 0.384 nan 8.150 nan 0.000 0.424 108 V N 1.331 121.194 119.914 -0.084 0.000 2.384 108 V HA 0.462 4.587 4.120 0.007 0.000 0.287 108 V C -0.405 175.522 176.094 -0.279 0.000 1.020 108 V CA -0.435 61.770 62.300 -0.158 0.000 0.850 108 V CB 1.249 33.011 31.823 -0.100 0.000 0.987 108 V HN 0.641 nan 8.190 nan 0.000 0.436 109 V N 3.947 123.587 119.914 -0.456 0.000 2.547 109 V HA 0.602 4.726 4.120 0.007 0.000 0.299 109 V C 0.302 176.228 176.094 -0.281 0.000 1.040 109 V CA -0.289 61.733 62.300 -0.462 0.000 0.913 109 V CB 1.996 33.411 31.823 -0.680 0.000 0.992 109 V HN 0.907 nan 8.190 nan 0.000 0.449 110 T N 1.674 116.102 114.554 -0.211 0.000 2.912 110 T HA 0.324 4.678 4.350 0.007 0.000 0.288 110 T C 1.005 175.332 174.700 -0.622 0.000 1.030 110 T CA -0.119 61.841 62.100 -0.234 0.000 1.020 110 T CB 1.293 70.007 68.868 -0.256 0.000 1.056 110 T HN 1.012 nan 8.240 nan 0.000 0.480 111 H N 1.069 119.514 119.070 -1.041 0.000 2.460 111 H HA -0.132 4.429 4.556 0.007 0.000 0.297 111 H C 1.455 176.214 175.328 -0.949 0.000 1.103 111 H CA 2.082 56.999 56.048 -1.885 0.000 1.292 111 H CB -0.076 28.803 29.762 -1.470 0.000 1.376 111 H HN 0.560 nan 8.280 nan 0.000 0.531 112 D N -0.352 119.393 120.400 -1.092 0.000 2.349 112 D HA 0.049 4.694 4.640 0.007 0.000 0.224 112 D C 1.670 177.736 176.300 -0.390 0.000 1.029 112 D CA 0.684 54.282 54.000 -0.670 0.000 0.879 112 D CB -0.351 40.072 40.800 -0.629 0.000 0.906 112 D HN 0.709 nan 8.370 nan 0.000 0.528 113 G N 0.163 108.742 108.800 -0.367 0.000 2.176 113 G HA2 -0.241 3.724 3.960 0.007 0.000 0.232 113 G HA3 -0.241 3.724 3.960 0.007 0.000 0.232 113 G C 0.227 174.989 174.900 -0.229 0.000 0.986 113 G CA 0.202 45.177 45.100 -0.208 0.000 0.643 113 G HN 0.658 nan 8.290 nan 0.000 0.522 114 S N -0.537 114.991 115.700 -0.288 0.000 2.586 114 S HA 0.769 5.243 4.470 0.007 0.000 0.274 114 S C 0.005 174.357 174.600 -0.413 0.000 1.281 114 S CA -0.499 57.507 58.200 -0.324 0.000 1.035 114 S CB 2.899 65.938 63.200 -0.269 0.000 0.962 114 S HN 0.957 nan 8.310 nan 0.000 0.512 115 V N 3.392 122.916 119.914 -0.651 0.000 2.680 115 V HA 0.563 4.688 4.120 0.007 0.000 0.309 115 V C -0.328 175.337 176.094 -0.716 0.000 1.052 115 V CA -0.711 61.118 62.300 -0.785 0.000 0.908 115 V CB 1.794 32.842 31.823 -1.292 0.000 1.001 115 V HN 1.011 nan 8.190 nan 0.000 0.431 116 M N 4.901 124.252 119.600 -0.414 0.000 2.326 116 M HA 0.684 5.168 4.480 0.007 0.000 0.306 116 M C -2.289 174.009 176.300 -0.004 0.000 1.054 116 M CA -0.560 54.616 55.300 -0.205 0.000 0.922 116 M CB 1.955 34.475 32.600 -0.134 0.000 1.632 116 M HN 0.669 nan 8.290 nan 0.000 0.436 117 F N 6.371 126.266 119.950 -0.090 0.000 2.573 117 F HA 0.603 5.134 4.527 0.007 0.000 0.316 117 F C -1.826 173.976 175.800 0.003 0.000 1.148 117 F CA -1.018 56.980 58.000 -0.003 0.000 0.940 117 F CB 1.355 40.442 39.000 0.145 0.000 1.214 117 F HN 0.482 nan 8.300 nan 0.000 0.448 118 I N 7.877 128.153 120.570 -0.490 0.000 2.871 118 I HA 0.231 4.406 4.170 0.007 0.000 0.284 118 I C -2.537 173.262 176.117 -0.530 0.000 1.390 118 I CA -1.545 59.497 61.300 -0.429 0.000 0.958 118 I CB 1.091 38.949 38.000 -0.236 0.000 1.618 118 I HN 0.292 nan 8.210 nan 0.000 0.595 119 P HA 0.206 nan 4.420 nan 0.000 0.271 119 P C -0.208 176.958 177.300 -0.223 0.000 1.220 119 P CA -0.016 62.800 63.100 -0.473 0.000 0.768 119 P CB 1.381 32.808 31.700 -0.454 0.000 0.848 120 A N 4.318 127.040 122.820 -0.163 0.000 2.331 120 A HA 0.420 4.744 4.320 0.007 0.000 0.283 120 A C 0.047 177.542 177.584 -0.148 0.000 1.142 120 A CA -0.295 51.714 52.037 -0.048 0.000 0.812 120 A CB 0.313 19.323 19.000 0.017 0.000 1.074 120 A HN 0.588 nan 8.150 nan 0.000 0.497 121 Q N 0.952 120.557 119.800 -0.324 0.000 2.423 121 Q HA 0.503 4.847 4.340 0.007 0.000 0.278 121 Q C -0.830 174.924 176.000 -0.410 0.000 1.097 121 Q CA -0.827 54.757 55.803 -0.365 0.000 0.809 121 Q CB 2.799 31.303 28.738 -0.391 0.000 1.391 121 Q HN 0.762 nan 8.270 nan 0.000 0.428 122 R N 1.736 122.122 120.500 -0.190 0.000 2.338 122 R HA 0.559 4.903 4.340 0.007 0.000 0.317 122 R C -1.635 174.665 176.300 -0.001 0.000 0.968 122 R CA -0.589 55.452 56.100 -0.099 0.000 0.849 122 R CB 0.840 31.114 30.300 -0.043 0.000 1.128 122 R HN 0.572 nan 8.270 nan 0.000 0.448 123 L N 2.492 123.780 121.223 0.108 0.000 2.385 123 L HA 0.462 4.806 4.340 0.007 0.000 0.273 123 L C -1.280 175.743 176.870 0.256 0.000 0.990 123 L CA -0.031 54.940 54.840 0.218 0.000 0.821 123 L CB 2.486 44.779 42.059 0.390 0.000 1.279 123 L HN 0.496 nan 8.230 nan 0.000 0.412 124 S N 5.037 120.858 115.700 0.201 0.000 2.433 124 S HA 0.762 5.236 4.470 0.007 0.000 0.310 124 S C -0.815 173.928 174.600 0.239 0.000 1.097 124 S CA -0.360 57.941 58.200 0.170 0.000 1.103 124 S CB 0.392 63.632 63.200 0.067 0.000 0.992 124 S HN 0.515 nan 8.310 nan 0.000 0.469 125 F N 0.179 120.127 119.950 -0.003 0.000 2.650 125 F HA 0.704 5.235 4.527 0.007 0.000 0.320 125 F C -0.759 175.032 175.800 -0.014 0.000 1.091 125 F CA -1.681 56.307 58.000 -0.020 0.000 0.962 125 F CB 1.004 39.974 39.000 -0.049 0.000 1.363 125 F HN 0.247 nan 8.300 nan 0.000 0.482 126 M N 3.075 122.670 119.600 -0.009 0.000 2.227 126 M HA 0.390 4.874 4.480 0.007 0.000 0.349 126 M C -0.789 175.402 176.300 -0.183 0.000 1.443 126 M CA -0.084 55.161 55.300 -0.091 0.000 1.110 126 M CB 0.599 33.214 32.600 0.024 0.000 1.773 126 M HN 0.743 nan 8.290 nan 0.000 0.463 127 c N 3.535 121.979 118.600 -0.260 0.000 2.989 127 c HA 0.340 4.914 4.570 0.007 0.000 0.397 127 c C -1.474 172.543 174.090 -0.122 0.000 1.022 127 c CA -0.957 55.241 56.329 -0.220 0.000 1.232 127 c CB 1.570 43.781 42.510 -0.498 0.000 1.638 127 c HN 0.885 nan 8.230 nan 0.000 0.534 128 D N 6.444 126.813 120.400 -0.052 0.000 2.380 128 D HA 0.396 5.040 4.640 0.007 0.000 0.230 128 D C -1.274 175.005 176.300 -0.035 0.000 1.154 128 D CA -1.825 52.152 54.000 -0.038 0.000 0.859 128 D CB 1.624 42.408 40.800 -0.026 0.000 1.045 128 D HN 0.557 nan 8.370 nan 0.000 0.495 129 P HA 0.018 nan 4.420 nan 0.000 0.249 129 P C 0.065 177.310 177.300 -0.092 0.000 1.241 129 P CA -0.156 62.913 63.100 -0.052 0.000 0.781 129 P CB -0.119 31.583 31.700 0.004 0.000 1.088 130 T N 0.924 115.440 114.554 -0.065 0.000 2.905 130 T HA 0.252 4.606 4.350 0.007 0.000 0.299 130 T C 1.510 176.158 174.700 -0.087 0.000 1.024 130 T CA 1.774 63.839 62.100 -0.057 0.000 1.151 130 T CB -0.284 68.560 68.868 -0.040 0.000 0.987 130 T HN 0.404 nan 8.240 nan 0.000 0.535 131 G N 2.247 111.003 108.800 -0.074 0.000 2.175 131 G HA2 -0.288 3.677 3.960 0.007 0.000 0.244 131 G HA3 -0.288 3.677 3.960 0.007 0.000 0.244 131 G C 1.112 175.943 174.900 -0.115 0.000 0.982 131 G CA 0.245 45.294 45.100 -0.084 0.000 0.641 131 G HN 0.730 nan 8.290 nan 0.000 0.527 132 V N 1.815 121.646 119.914 -0.138 0.000 2.688 132 V HA -0.044 4.080 4.120 0.007 0.000 0.256 132 V C 2.034 178.112 176.094 -0.027 0.000 1.084 132 V CA 2.911 65.122 62.300 -0.148 0.000 1.103 132 V CB -0.147 31.622 31.823 -0.090 0.000 0.688 132 V HN 0.691 nan 8.190 nan 0.000 0.480 133 D N -0.396 119.997 120.400 -0.013 0.000 2.427 133 D HA 0.115 4.759 4.640 0.007 0.000 0.224 133 D C 0.559 176.852 176.300 -0.013 0.000 1.157 133 D CA 0.597 54.599 54.000 0.003 0.000 0.828 133 D CB -0.014 40.792 40.800 0.011 0.000 0.974 133 D HN 0.589 nan 8.370 nan 0.000 0.498 134 S N -1.279 114.404 115.700 -0.028 0.000 2.677 134 S HA 0.345 4.820 4.470 0.007 0.000 0.304 134 S C 0.956 175.539 174.600 -0.029 0.000 1.108 134 S CA -0.695 57.489 58.200 -0.028 0.000 0.944 134 S CB 2.591 65.772 63.200 -0.033 0.000 1.127 134 S HN -0.051 nan 8.310 nan 0.000 0.511 135 E N 0.622 120.808 120.200 -0.023 0.000 2.160 135 E HA -0.203 4.151 4.350 0.007 0.000 0.195 135 E C 1.220 177.804 176.600 -0.027 0.000 0.991 135 E CA 1.883 58.271 56.400 -0.020 0.000 0.810 135 E CB -0.203 29.488 29.700 -0.015 0.000 0.742 135 E HN 0.755 nan 8.360 nan 0.000 0.466 136 E N -0.131 120.048 120.200 -0.035 0.000 2.152 136 E HA 0.148 4.502 4.350 0.007 0.000 0.192 136 E C 0.951 177.511 176.600 -0.067 0.000 0.983 136 E CA 0.720 57.094 56.400 -0.042 0.000 0.818 136 E CB -0.111 29.565 29.700 -0.040 0.000 0.758 136 E HN 0.413 nan 8.360 nan 0.000 0.467 137 G N 0.178 108.924 108.800 -0.090 0.000 2.741 137 G HA2 -0.021 3.944 3.960 0.007 0.000 0.222 137 G HA3 -0.021 3.944 3.960 0.007 0.000 0.222 137 G C -0.134 174.625 174.900 -0.236 0.000 1.364 137 G CA -0.563 44.438 45.100 -0.166 0.000 0.866 137 G HN 0.570 nan 8.290 nan 0.000 0.555 138 A N -1.257 121.287 122.820 -0.460 0.000 2.281 138 A HA 0.964 5.288 4.320 0.007 0.000 0.329 138 A C 0.273 177.655 177.584 -0.337 0.000 1.122 138 A CA 0.598 52.357 52.037 -0.462 0.000 0.850 138 A CB 1.598 20.190 19.000 -0.680 0.000 1.207 138 A HN 1.675 nan 8.150 nan 0.000 0.495 139 T N 0.190 114.675 114.554 -0.115 0.000 2.879 139 T HA 0.547 4.901 4.350 0.007 0.000 0.290 139 T C -0.961 173.821 174.700 0.137 0.000 0.993 139 T CA -0.195 61.934 62.100 0.048 0.000 0.975 139 T CB 0.764 69.646 68.868 0.022 0.000 0.981 139 T HN 0.754 nan 8.240 nan 0.000 0.439 140 c N 2.156 120.909 118.600 0.254 0.000 2.971 140 c HA 1.025 5.599 4.570 0.007 0.000 0.310 140 c C -0.274 173.955 174.090 0.232 0.000 1.285 140 c CA -0.582 55.909 56.329 0.270 0.000 1.593 140 c CB 1.413 44.140 42.510 0.362 0.000 2.076 140 c HN 1.099 nan 8.230 nan 0.000 0.472 141 A N 0.643 123.608 122.820 0.241 0.000 2.549 141 A HA 0.876 5.200 4.320 0.007 0.000 0.297 141 A C -1.584 176.024 177.584 0.039 0.000 1.061 141 A CA -0.455 51.634 52.037 0.086 0.000 0.690 141 A CB 1.626 20.657 19.000 0.052 0.000 1.287 141 A HN 1.548 nan 8.150 nan 0.000 0.402 142 V N 1.943 121.745 119.914 -0.185 0.000 2.777 142 V HA 0.530 4.654 4.120 0.007 0.000 0.306 142 V C -1.195 174.680 176.094 -0.365 0.000 1.112 142 V CA -0.733 61.363 62.300 -0.340 0.000 0.917 142 V CB 1.986 33.336 31.823 -0.789 0.000 1.018 142 V HN 0.908 nan 8.190 nan 0.000 0.426 143 K N 5.734 125.946 120.400 -0.314 0.000 2.172 143 K HA 0.578 4.902 4.320 0.007 0.000 0.276 143 K C -1.402 174.782 176.600 -0.695 0.000 1.013 143 K CA -0.080 56.025 56.287 -0.302 0.000 0.913 143 K CB 1.393 33.836 32.500 -0.094 0.000 1.055 143 K HN 0.546 nan 8.250 nan 0.000 0.461 144 F N 0.365 120.067 119.950 -0.413 0.000 2.508 144 F HA 0.612 5.144 4.527 0.007 0.000 0.325 144 F C 0.794 176.344 175.800 -0.418 0.000 1.090 144 F CA -0.294 57.467 58.000 -0.399 0.000 0.945 144 F CB 2.417 41.379 39.000 -0.063 0.000 1.156 144 F HN 0.660 nan 8.300 nan 0.000 0.463 145 G N 0.329 108.997 108.800 -0.220 0.000 2.441 145 G HA2 0.378 4.342 3.960 0.007 0.000 0.294 145 G HA3 0.378 4.342 3.960 0.007 0.000 0.294 145 G C -1.670 173.432 174.900 0.338 0.000 1.393 145 G CA -0.871 44.277 45.100 0.080 0.000 0.796 145 G HN 0.626 nan 8.290 nan 0.000 0.494 146 S N -0.768 115.163 115.700 0.385 0.000 2.576 146 S HA 0.234 4.708 4.470 0.007 0.000 0.276 146 S C 0.819 175.726 174.600 0.513 0.000 1.339 146 S CA -0.081 58.370 58.200 0.419 0.000 1.039 146 S CB 0.515 63.953 63.200 0.397 0.000 0.902 146 S HN 0.622 nan 8.310 nan 0.000 0.516 147 W N 3.893 125.345 121.300 0.254 0.000 2.576 147 W HA 0.054 4.718 4.660 0.007 0.000 0.275 147 W C 1.244 177.809 176.519 0.076 0.000 1.241 147 W CA 1.154 58.598 57.345 0.164 0.000 1.328 147 W CB 0.111 29.638 29.460 0.112 0.000 1.092 147 W HN 0.704 nan 8.180 nan 0.000 0.586 148 V N -3.023 116.969 119.914 0.129 0.000 3.604 148 V HA 0.263 4.387 4.120 0.007 0.000 0.277 148 V C -0.429 175.564 176.094 -0.169 0.000 1.399 148 V CA -0.044 62.193 62.300 -0.105 0.000 1.034 148 V CB -0.822 30.896 31.823 -0.175 0.000 0.824 148 V HN -0.061 nan 8.190 nan 0.000 0.439 149 Y N 2.654 123.027 120.300 0.122 0.000 2.330 149 Y HA 0.704 5.258 4.550 0.007 0.000 0.336 149 Y C 1.133 177.035 175.900 0.002 0.000 1.036 149 Y CA -0.082 58.065 58.100 0.077 0.000 1.125 149 Y CB 1.627 40.151 38.460 0.108 0.000 1.194 149 Y HN 0.306 nan 8.280 nan 0.000 0.469 150 S N 0.755 116.466 115.700 0.018 0.000 2.640 150 S HA 0.299 4.773 4.470 0.007 0.000 0.262 150 S C 1.469 175.936 174.600 -0.223 0.000 1.232 150 S CA -0.230 57.730 58.200 -0.400 0.000 0.988 150 S CB 0.792 63.598 63.200 -0.657 0.000 1.034 150 S HN 0.908 nan 8.310 nan 0.000 0.569 151 G N -0.736 107.825 108.800 -0.400 0.000 2.679 151 G HA2 0.050 4.015 3.960 0.007 0.000 0.212 151 G HA3 0.050 4.015 3.960 0.007 0.000 0.212 151 G C 0.536 175.400 174.900 -0.059 0.000 1.137 151 G CA 0.022 44.995 45.100 -0.212 0.000 0.787 151 G HN 0.570 nan 8.290 nan 0.000 0.534 152 F N 0.427 120.326 119.950 -0.084 0.000 2.615 152 F HA 0.255 4.786 4.527 0.007 0.000 0.297 152 F C 2.242 178.026 175.800 -0.027 0.000 1.124 152 F CA 0.197 58.171 58.000 -0.044 0.000 1.451 152 F CB 0.301 39.277 39.000 -0.040 0.000 1.103 152 F HN 0.189 nan 8.300 nan 0.000 0.569 153 E N -0.618 119.678 120.200 0.160 0.000 2.228 153 E HA 0.274 4.629 4.350 0.007 0.000 0.197 153 E C 0.132 176.711 176.600 -0.035 0.000 0.909 153 E CA 0.460 56.896 56.400 0.060 0.000 0.911 153 E CB 0.756 30.543 29.700 0.146 0.000 0.887 153 E HN 0.057 nan 8.360 nan 0.000 0.481 154 I N 1.626 122.202 120.570 0.009 0.000 2.410 154 I HA 0.238 4.412 4.170 0.007 0.000 0.286 154 I C -0.945 175.198 176.117 0.044 0.000 1.009 154 I CA -0.854 60.452 61.300 0.011 0.000 1.111 154 I CB 1.651 39.676 38.000 0.042 0.000 1.262 154 I HN -0.037 nan 8.210 nan 0.000 0.443 155 D N 6.543 126.971 120.400 0.046 0.000 2.225 155 D HA 0.572 5.216 4.640 0.007 0.000 0.249 155 D C -0.818 175.520 176.300 0.063 0.000 1.052 155 D CA 0.002 54.032 54.000 0.049 0.000 0.909 155 D CB 1.394 42.224 40.800 0.050 0.000 1.186 155 D HN 0.282 nan 8.370 nan 0.000 0.431 156 L N 2.285 123.545 121.223 0.061 0.000 2.342 156 L HA 0.565 4.909 4.340 0.007 0.000 0.271 156 L C 0.089 176.993 176.870 0.057 0.000 1.008 156 L CA -0.860 54.020 54.840 0.068 0.000 0.818 156 L CB 1.766 43.871 42.059 0.076 0.000 1.296 156 L HN 0.434 nan 8.230 nan 0.000 0.427 157 K N 0.037 120.470 120.400 0.055 0.000 2.533 157 K HA 0.741 5.065 4.320 0.007 0.000 0.272 157 K C -1.262 175.361 176.600 0.038 0.000 0.985 157 K CA -0.720 55.594 56.287 0.044 0.000 0.876 157 K CB 2.307 34.831 32.500 0.040 0.000 1.452 157 K HN 0.557 nan 8.250 nan 0.000 0.439 158 T N -1.710 112.863 114.554 0.032 0.000 2.887 158 T HA 0.308 4.663 4.350 0.007 0.000 0.288 158 T C -0.134 174.577 174.700 0.019 0.000 1.021 158 T CA -0.754 61.361 62.100 0.025 0.000 1.000 158 T CB 1.525 70.415 68.868 0.036 0.000 1.034 158 T HN 0.528 nan 8.240 nan 0.000 0.467 159 D N 0.594 121.001 120.400 0.012 0.000 2.289 159 D HA 0.116 4.760 4.640 0.007 0.000 0.207 159 D C 0.711 177.019 176.300 0.012 0.000 0.966 159 D CA 1.018 55.024 54.000 0.009 0.000 0.868 159 D CB 0.543 41.345 40.800 0.003 0.000 0.943 159 D HN 0.699 nan 8.370 nan 0.000 0.514 160 T N -0.952 113.611 114.554 0.016 0.000 2.885 160 T HA 0.160 4.514 4.350 0.007 0.000 0.322 160 T C -0.860 173.853 174.700 0.023 0.000 1.387 160 T CA -0.641 61.469 62.100 0.017 0.000 1.041 160 T CB 1.678 70.555 68.868 0.016 0.000 1.287 160 T HN -0.399 nan 8.240 nan 0.000 0.491 161 D N 1.095 121.507 120.400 0.020 0.000 2.323 161 D HA 0.112 4.757 4.640 0.007 0.000 0.209 161 D C 0.394 176.704 176.300 0.017 0.000 0.973 161 D CA 0.684 54.696 54.000 0.020 0.000 0.874 161 D CB 0.316 41.125 40.800 0.015 0.000 0.930 161 D HN 0.311 nan 8.370 nan 0.000 0.521 162 Q N 0.938 120.748 119.800 0.017 0.000 2.314 162 Q HA 0.204 4.548 4.340 0.007 0.000 0.257 162 Q C -0.219 175.795 176.000 0.023 0.000 0.975 162 Q CA -0.350 55.461 55.803 0.014 0.000 0.933 162 Q CB 1.489 30.234 28.738 0.012 0.000 1.195 162 Q HN -0.020 nan 8.270 nan 0.000 0.426 163 V N 2.912 122.838 119.914 0.019 0.000 2.617 163 V HA -0.098 4.027 4.120 0.007 0.000 0.304 163 V C 0.782 176.896 176.094 0.033 0.000 1.040 163 V CA 0.029 62.350 62.300 0.035 0.000 1.149 163 V CB 0.416 32.243 31.823 0.006 0.000 0.914 163 V HN 0.643 nan 8.190 nan 0.000 0.487 164 D N 4.367 124.796 120.400 0.048 0.000 2.412 164 D HA 0.059 4.703 4.640 0.007 0.000 0.257 164 D C 0.506 176.837 176.300 0.051 0.000 1.217 164 D CA 0.354 54.382 54.000 0.046 0.000 0.897 164 D CB 0.825 41.657 40.800 0.052 0.000 1.132 164 D HN 0.501 nan 8.370 nan 0.000 0.493 165 L N 2.960 124.212 121.223 0.048 0.000 2.728 165 L HA 0.002 4.346 4.340 0.007 0.000 0.238 165 L C 2.082 179.014 176.870 0.103 0.000 1.143 165 L CA -0.058 54.824 54.840 0.071 0.000 0.937 165 L CB 0.127 42.196 42.059 0.015 0.000 1.225 165 L HN 0.336 nan 8.230 nan 0.000 0.507 166 S N -2.178 113.570 115.700 0.079 0.000 2.555 166 S HA -0.025 4.449 4.470 0.007 0.000 0.230 166 S C 1.361 176.015 174.600 0.090 0.000 0.978 166 S CA 0.502 58.749 58.200 0.078 0.000 0.934 166 S CB -0.009 63.227 63.200 0.060 0.000 0.766 166 S HN 0.259 nan 8.310 nan 0.000 0.533 167 S N 0.282 116.037 115.700 0.092 0.000 2.602 167 S HA 0.313 4.787 4.470 0.007 0.000 0.240 167 S C -0.382 174.264 174.600 0.078 0.000 0.992 167 S CA -0.719 57.526 58.200 0.074 0.000 0.971 167 S CB -0.256 62.968 63.200 0.040 0.000 0.855 167 S HN 0.635 nan 8.310 nan 0.000 0.481 168 Y N 2.716 123.034 120.300 0.030 0.000 2.442 168 Y HA 0.179 4.733 4.550 0.007 0.000 0.330 168 Y C 0.110 176.079 175.900 0.114 0.000 1.129 168 Y CA -0.950 57.182 58.100 0.053 0.000 1.365 168 Y CB 0.124 38.607 38.460 0.039 0.000 1.233 168 Y HN 0.310 nan 8.280 nan 0.000 0.529 169 Y N 6.583 126.524 120.300 -0.597 0.000 2.802 169 Y HA 0.128 4.683 4.550 0.007 0.000 0.351 169 Y C 1.108 176.926 175.900 -0.136 0.000 1.237 169 Y CA -0.369 57.533 58.100 -0.330 0.000 1.599 169 Y CB 0.165 38.406 38.460 -0.365 0.000 1.214 169 Y HN 0.809 nan 8.280 nan 0.000 0.520 170 A N 3.666 126.359 122.820 -0.212 0.000 2.084 170 A HA -0.152 4.173 4.320 0.007 0.000 0.221 170 A C 1.835 179.164 177.584 -0.425 0.000 1.161 170 A CA 1.948 53.862 52.037 -0.205 0.000 0.653 170 A CB -0.331 18.609 19.000 -0.100 0.000 0.802 170 A HN 0.632 nan 8.150 nan 0.000 0.457 171 S N -0.623 114.429 115.700 -1.081 0.000 2.664 171 S HA 0.224 4.699 4.470 0.007 0.000 0.245 171 S C 0.548 174.759 174.600 -0.647 0.000 1.019 171 S CA 0.152 57.860 58.200 -0.820 0.000 0.996 171 S CB -0.044 62.764 63.200 -0.653 0.000 0.878 171 S HN 0.592 nan 8.310 nan 0.000 0.493 172 S N 1.757 117.167 115.700 -0.484 0.000 2.559 172 S HA 0.062 4.536 4.470 0.007 0.000 0.282 172 S C 1.396 176.009 174.600 0.023 0.000 1.336 172 S CA -0.074 58.142 58.200 0.027 0.000 1.037 172 S CB 0.450 63.746 63.200 0.159 0.000 0.853 172 S HN 0.181 nan 8.310 nan 0.000 0.523 173 K N 1.821 122.232 120.400 0.018 0.000 2.283 173 K HA -0.001 4.323 4.320 0.007 0.000 0.202 173 K C -0.354 175.975 176.600 -0.453 0.000 1.048 173 K CA 1.101 57.225 56.287 -0.270 0.000 0.948 173 K CB -0.277 31.958 32.500 -0.440 0.000 0.742 173 K HN 0.670 nan 8.250 nan 0.000 0.458 174 Y N 0.922 121.339 120.300 0.194 0.000 2.409 174 Y HA 0.192 4.746 4.550 0.007 0.000 0.343 174 Y C 0.304 176.354 175.900 0.250 0.000 0.973 174 Y CA -1.432 56.814 58.100 0.244 0.000 1.064 174 Y CB 1.425 40.087 38.460 0.337 0.000 1.207 174 Y HN -0.026 nan 8.280 nan 0.000 0.452 175 E N 3.035 123.408 120.200 0.288 0.000 2.214 175 E HA 0.478 4.832 4.350 0.007 0.000 0.274 175 E C -1.151 175.488 176.600 0.065 0.000 0.977 175 E CA -0.729 55.760 56.400 0.148 0.000 0.827 175 E CB 1.370 31.119 29.700 0.083 0.000 1.130 175 E HN 0.446 nan 8.360 nan 0.000 0.394 176 I N 4.664 125.137 120.570 -0.163 0.000 2.325 176 I HA 0.048 4.223 4.170 0.007 0.000 0.291 176 I C 1.098 177.169 176.117 -0.077 0.000 1.019 176 I CA -0.301 60.889 61.300 -0.183 0.000 1.302 176 I CB 0.917 38.638 38.000 -0.466 0.000 1.401 176 I HN 0.802 nan 8.210 nan 0.000 0.485 177 L N 4.440 125.660 121.223 -0.006 0.000 2.168 177 L HA 0.032 4.376 4.340 0.007 0.000 0.203 177 L C 0.823 177.685 176.870 -0.014 0.000 1.078 177 L CA 0.702 55.540 54.840 -0.004 0.000 0.780 177 L CB -0.173 41.892 42.059 0.010 0.000 0.939 177 L HN 0.801 nan 8.230 nan 0.000 0.451 178 S N -1.234 114.460 115.700 -0.009 0.000 2.567 178 S HA 0.750 5.224 4.470 0.007 0.000 0.270 178 S C -1.219 173.371 174.600 -0.017 0.000 1.152 178 S CA -0.352 57.838 58.200 -0.016 0.000 0.835 178 S CB 2.248 65.445 63.200 -0.005 0.000 1.115 178 S HN 0.106 nan 8.310 nan 0.000 0.459 179 A N 1.723 124.526 122.820 -0.029 0.000 2.442 179 A HA 0.806 5.130 4.320 0.007 0.000 0.284 179 A C -0.187 177.378 177.584 -0.032 0.000 1.058 179 A CA -0.243 51.772 52.037 -0.038 0.000 0.738 179 A CB 0.986 19.949 19.000 -0.062 0.000 1.242 179 A HN 1.763 nan 8.150 nan 0.000 0.421 180 T N -0.033 114.501 114.554 -0.034 0.000 2.932 180 T HA 0.756 5.111 4.350 0.007 0.000 0.289 180 T C -0.627 174.051 174.700 -0.037 0.000 1.039 180 T CA -0.670 61.417 62.100 -0.022 0.000 1.024 180 T CB 1.590 70.452 68.868 -0.009 0.000 1.090 180 T HN 0.916 nan 8.240 nan 0.000 0.496 181 Q N 0.676 120.471 119.800 -0.008 0.000 2.290 181 Q HA 0.597 4.941 4.340 0.007 0.000 0.269 181 Q C -1.563 174.453 176.000 0.027 0.000 1.016 181 Q CA -0.879 54.928 55.803 0.007 0.000 0.754 181 Q CB 1.727 30.510 28.738 0.075 0.000 1.247 181 Q HN 0.633 nan 8.270 nan 0.000 0.451 182 T N 2.059 116.627 114.554 0.024 0.000 2.879 182 T HA 0.364 4.718 4.350 0.007 0.000 0.290 182 T C -0.673 174.049 174.700 0.036 0.000 0.993 182 T CA -0.728 61.388 62.100 0.027 0.000 0.975 182 T CB 1.575 70.453 68.868 0.016 0.000 0.981 182 T HN 0.570 nan 8.240 nan 0.000 0.439 183 R N 2.729 123.252 120.500 0.038 0.000 2.449 183 R HA 0.183 4.528 4.340 0.007 0.000 0.296 183 R C -0.458 175.861 176.300 0.032 0.000 1.047 183 R CA 0.195 56.320 56.100 0.041 0.000 1.018 183 R CB 0.371 30.694 30.300 0.038 0.000 0.962 183 R HN 0.621 nan 8.270 nan 0.000 0.428 184 Q N 2.756 122.576 119.800 0.034 0.000 2.353 184 Q HA 0.382 4.726 4.340 0.007 0.000 0.268 184 Q C -1.261 174.741 176.000 0.003 0.000 1.045 184 Q CA -1.006 54.810 55.803 0.022 0.000 0.811 184 Q CB 3.034 31.789 28.738 0.029 0.000 1.305 184 Q HN 0.359 nan 8.270 nan 0.000 0.447 185 V N 3.289 123.184 119.914 -0.033 0.000 2.357 185 V HA 0.234 4.358 4.120 0.007 0.000 0.284 185 V C -0.416 175.532 176.094 -0.244 0.000 1.018 185 V CA -0.752 61.471 62.300 -0.129 0.000 0.841 185 V CB 1.353 33.109 31.823 -0.112 0.000 0.991 185 V HN 0.656 nan 8.190 nan 0.000 0.437 186 Q N 4.172 123.805 119.800 -0.278 0.000 2.245 186 Q HA 0.570 4.914 4.340 0.007 0.000 0.256 186 Q C -0.845 174.791 176.000 -0.606 0.000 0.942 186 Q CA -0.441 55.147 55.803 -0.359 0.000 0.896 186 Q CB 2.287 30.912 28.738 -0.189 0.000 1.272 186 Q HN 0.707 nan 8.270 nan 0.000 0.442 187 H N 1.229 120.023 119.070 -0.460 0.000 2.747 187 H HA 0.523 5.084 4.556 0.007 0.000 0.371 187 H C -0.993 173.948 175.328 -0.646 0.000 1.161 187 H CA -0.439 55.400 56.048 -0.348 0.000 1.167 187 H CB 1.617 31.279 29.762 -0.167 0.000 1.732 187 H HN 0.520 nan 8.280 nan 0.000 0.544 188 Y N -0.484 119.899 120.300 0.137 0.000 2.401 188 Y HA 0.053 4.607 4.550 0.007 0.000 0.330 188 Y C 1.283 177.210 175.900 0.045 0.000 1.071 188 Y CA -0.710 57.417 58.100 0.046 0.000 1.049 188 Y CB 1.910 40.351 38.460 -0.032 0.000 1.239 188 Y HN 0.565 nan 8.280 nan 0.000 0.437 189 S N -0.227 115.574 115.700 0.169 0.000 2.407 189 S HA -0.282 4.192 4.470 0.007 0.000 0.235 189 S C 1.876 176.531 174.600 0.091 0.000 1.036 189 S CA 1.879 60.139 58.200 0.099 0.000 1.013 189 S CB -0.643 62.597 63.200 0.067 0.000 0.820 189 S HN 0.922 nan 8.310 nan 0.000 0.476 190 C N 0.030 119.386 119.300 0.093 0.000 2.437 190 C HA 0.269 4.734 4.460 0.007 0.000 0.283 190 C C 0.992 176.030 174.990 0.080 0.000 1.424 190 C CA -1.499 57.556 59.018 0.061 0.000 1.782 190 C CB -1.932 25.823 27.740 0.025 0.000 1.833 190 C HN 0.524 nan 8.230 nan 0.000 0.532 191 C N 0.875 120.249 119.300 0.124 0.000 2.432 191 C HA 0.426 4.891 4.460 0.007 0.000 0.334 191 C C -1.209 173.882 174.990 0.169 0.000 1.155 191 C CA -0.531 58.578 59.018 0.152 0.000 1.335 191 C CB 1.062 28.919 27.740 0.195 0.000 1.964 191 C HN 0.252 nan 8.230 nan 0.000 0.444 192 P HA -0.094 nan 4.420 nan 0.000 0.218 192 P C 0.045 177.427 177.300 0.137 0.000 1.148 192 P CA 1.340 64.540 63.100 0.167 0.000 0.822 192 P CB 0.209 32.027 31.700 0.196 0.000 0.784 193 E N 0.986 121.217 120.200 0.053 0.000 2.354 193 E HA 0.222 4.577 4.350 0.007 0.000 0.269 193 E C -2.146 174.251 176.600 -0.339 0.000 1.036 193 E CA -2.322 53.831 56.400 -0.411 0.000 0.876 193 E CB -0.869 28.550 29.700 -0.468 0.000 1.009 193 E HN 0.257 nan 8.360 nan 0.000 0.416 194 P HA 0.186 nan 4.420 nan 0.000 0.279 194 P C -1.217 175.794 177.300 -0.482 0.000 1.252 194 P CA -0.441 62.432 63.100 -0.378 0.000 0.811 194 P CB 0.511 31.985 31.700 -0.378 0.000 1.035 195 Y N 0.276 120.469 120.300 -0.180 0.000 2.409 195 Y HA 0.427 4.982 4.550 0.007 0.000 0.343 195 Y C 0.395 176.267 175.900 -0.048 0.000 0.973 195 Y CA -0.745 57.325 58.100 -0.049 0.000 1.064 195 Y CB 1.740 40.253 38.460 0.088 0.000 1.207 195 Y HN 0.099 nan 8.280 nan 0.000 0.452 196 I N 3.082 123.721 120.570 0.114 0.000 2.474 196 I HA 0.430 4.604 4.170 0.007 0.000 0.294 196 I C -1.009 175.205 176.117 0.162 0.000 1.005 196 I CA -0.829 60.525 61.300 0.090 0.000 1.113 196 I CB 1.610 39.638 38.000 0.046 0.000 1.289 196 I HN 0.706 nan 8.210 nan 0.000 0.436 197 D N 3.681 124.157 120.400 0.126 0.000 2.570 197 D HA 0.571 5.215 4.640 0.007 0.000 0.244 197 D C -1.237 175.107 176.300 0.073 0.000 1.178 197 D CA -0.610 53.450 54.000 0.099 0.000 0.881 197 D CB 2.118 42.977 40.800 0.098 0.000 1.453 197 D HN 0.144 nan 8.370 nan 0.000 0.447 198 V N 1.223 121.187 119.914 0.083 0.000 2.398 198 V HA 0.429 4.553 4.120 0.007 0.000 0.286 198 V C -0.388 175.753 176.094 0.078 0.000 1.026 198 V CA -0.817 61.543 62.300 0.099 0.000 0.868 198 V CB 1.112 33.033 31.823 0.163 0.000 0.982 198 V HN 0.614 nan 8.190 nan 0.000 0.443 199 N N 4.116 122.835 118.700 0.033 0.000 2.462 199 N HA 0.309 5.054 4.740 0.007 0.000 0.242 199 N C -0.904 174.576 175.510 -0.050 0.000 1.010 199 N CA -0.413 52.631 53.050 -0.010 0.000 0.939 199 N CB 1.136 39.622 38.487 -0.001 0.000 1.127 199 N HN 0.600 nan 8.380 nan 0.000 0.509 200 L N 5.072 126.224 121.223 -0.118 0.000 2.278 200 L HA 0.480 4.825 4.340 0.007 0.000 0.287 200 L C -1.172 175.599 176.870 -0.166 0.000 1.072 200 L CA -0.331 54.371 54.840 -0.230 0.000 0.819 200 L CB 0.782 42.560 42.059 -0.468 0.000 1.176 200 L HN 0.242 nan 8.230 nan 0.000 0.435 201 V N 6.181 126.033 119.914 -0.102 0.000 2.444 201 V HA 0.525 4.649 4.120 0.007 0.000 0.294 201 V C -0.461 175.626 176.094 -0.013 0.000 1.022 201 V CA -0.638 61.642 62.300 -0.033 0.000 0.850 201 V CB 1.812 33.631 31.823 -0.006 0.000 0.992 201 V HN 0.505 nan 8.190 nan 0.000 0.426 202 V N 5.138 125.079 119.914 0.046 0.000 2.487 202 V HA 0.497 4.621 4.120 0.007 0.000 0.298 202 V C -0.098 176.134 176.094 0.230 0.000 1.028 202 V CA -0.916 61.433 62.300 0.082 0.000 0.860 202 V CB 1.982 33.822 31.823 0.027 0.000 0.991 202 V HN 0.740 nan 8.190 nan 0.000 0.427 203 K N 5.221 125.734 120.400 0.188 0.000 2.265 203 K HA 0.701 5.025 4.320 0.007 0.000 0.267 203 K C -1.141 175.616 176.600 0.261 0.000 0.994 203 K CA -0.262 56.136 56.287 0.183 0.000 0.860 203 K CB 1.768 34.304 32.500 0.060 0.000 1.099 203 K HN 0.677 nan 8.250 nan 0.000 0.448 204 F N 0.235 120.178 119.950 -0.010 0.000 2.662 204 F HA 0.677 5.209 4.527 0.008 0.000 0.312 204 F C -0.883 174.953 175.800 0.061 0.000 1.113 204 F CA -1.426 56.581 58.000 0.013 0.000 0.951 204 F CB 1.291 40.298 39.000 0.012 0.000 1.344 204 F HN 0.429 nan 8.300 nan 0.000 0.462 205 R N -0.371 120.230 120.500 0.168 0.000 2.781 205 R HA 0.497 4.841 4.340 0.007 0.000 0.269 205 R C -1.701 174.767 176.300 0.280 0.000 1.025 205 R CA -1.124 55.041 56.100 0.108 0.000 0.914 205 R CB 1.441 31.751 30.300 0.017 0.000 1.236 205 R HN 0.701 nan 8.270 nan 0.000 0.465 206 E N 1.288 121.599 120.200 0.186 0.000 2.414 206 E HA 0.046 4.400 4.350 0.007 0.000 0.263 206 E C -0.437 176.160 176.600 -0.004 0.000 1.000 206 E CA -0.124 56.292 56.400 0.026 0.000 0.914 206 E CB 0.784 30.473 29.700 -0.018 0.000 0.948 206 E HN 0.215 nan 8.360 nan 0.000 0.444 207 R N 2.546 123.011 120.500 -0.059 0.000 2.590 207 R HA 0.048 4.392 4.340 0.007 0.000 0.274 207 R C 0.448 176.726 176.300 -0.036 0.000 1.061 207 R CA 0.101 56.182 56.100 -0.031 0.000 1.081 207 R CB 0.521 30.792 30.300 -0.048 0.000 0.984 207 R HN 0.424 nan 8.270 nan 0.000 0.448 208 R N 0.000 120.488 120.500 -0.021 0.000 2.786 208 R HA 0.000 4.344 4.340 0.007 0.000 0.208 208 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535