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 1u8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N 0.851 122.034 121.223 -0.068 0.000 2.525 2 L HA 0.251 4.592 4.340 0.002 0.000 0.278 2 L C -0.204 176.673 176.870 0.011 0.000 1.218 2 L CA 0.290 55.104 54.840 -0.044 0.000 0.878 2 L CB 0.356 42.401 42.059 -0.023 0.000 1.127 2 L HN 0.598 nan 8.230 nan 0.000 0.492 3 Q N 6.516 126.330 119.800 0.024 0.000 2.312 3 Q HA 0.465 4.806 4.340 0.002 0.000 0.263 3 Q C -1.131 174.901 176.000 0.053 0.000 0.995 3 Q CA -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.622 31.382 28.738 0.036 0.000 1.300 3 Q HN 0.658 nan 8.270 nan 0.000 0.448 4 L N 2.196 123.453 121.223 0.056 0.000 2.342 4 L HA 0.399 4.740 4.340 0.002 0.000 0.276 4 L C -0.613 176.303 176.870 0.077 0.000 0.997 4 L CA -0.376 54.496 54.840 0.055 0.000 0.838 4 L CB 1.925 43.994 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.613 117.219 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.204 174.567 174.700 0.119 0.000 0.985 5 T CA -0.483 61.674 62.100 0.096 0.000 0.955 5 T CB 1.460 70.378 68.868 0.083 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.627 121.506 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.526 175.558 176.000 0.140 0.000 0.915 6 Q CA -0.558 55.346 55.803 0.170 0.000 0.900 6 Q CB 1.276 30.131 28.738 0.194 0.000 1.229 6 Q HN 0.568 nan 8.270 nan 0.000 0.439 7 S N 2.290 118.079 115.700 0.148 0.000 2.548 7 S HA 0.545 5.016 4.470 0.002 0.000 0.276 7 S C -2.551 172.104 174.600 0.092 0.000 1.129 7 S CA -1.037 57.225 58.200 0.102 0.000 0.931 7 S CB 1.916 65.167 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.293 nan 4.420 nan 0.000 0.280 8 P C 0.561 177.898 177.300 0.063 0.000 1.272 8 P CA -0.589 62.544 63.100 0.055 0.000 0.819 8 P CB 0.902 32.626 31.700 0.040 0.000 1.122 9 S N -0.934 114.796 115.700 0.051 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.044 175.668 174.600 0.041 0.000 1.020 9 S CA 0.600 58.829 58.200 0.048 0.000 0.965 9 S CB -0.463 62.759 63.200 0.037 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.334 115.387 115.700 0.035 0.000 2.569 10 S HA 0.757 5.229 4.470 0.002 0.000 0.280 10 S C -1.471 173.161 174.600 0.053 0.000 1.111 10 S CA -0.893 57.330 58.200 0.039 0.000 0.887 10 S CB 1.690 64.890 63.200 0.001 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.060 124.334 121.223 0.086 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.924 176.039 176.870 0.155 0.000 0.943 11 L CA -0.287 54.609 54.840 0.095 0.000 0.859 11 L CB 2.104 44.205 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.280 119.083 115.700 0.172 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.358 174.371 174.600 0.215 0.000 1.115 12 S CA -0.073 58.282 58.200 0.257 0.000 1.059 12 S CB 2.061 65.473 63.200 0.353 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.471 124.457 122.820 0.277 0.000 2.564 13 A HA 0.843 5.165 4.320 0.002 0.000 0.291 13 A C -0.759 177.019 177.584 0.323 0.000 1.102 13 A CA -0.896 51.279 52.037 0.231 0.000 0.660 13 A CB 0.950 20.043 19.000 0.155 0.000 1.283 13 A HN 0.879 nan 8.150 nan 0.000 0.430 14 S N -0.800 115.035 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.306 174.421 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.258 0.000 0.931 14 S CB 1.648 64.916 63.200 0.114 0.000 1.093 14 S HN 0.980 nan 8.310 nan 0.000 0.488 15 V N 2.035 122.097 119.914 0.247 0.000 2.644 15 V HA 0.335 4.456 4.120 0.002 0.000 0.305 15 V C 1.526 177.637 176.094 0.029 0.000 1.053 15 V CA 1.844 64.211 62.300 0.111 0.000 1.186 15 V CB -0.121 31.783 31.823 0.135 0.000 0.895 15 V HN 1.360 nan 8.190 nan 0.000 0.490 16 G N 3.558 112.340 108.800 -0.030 0.000 2.234 16 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 16 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 16 G C -0.025 174.843 174.900 -0.053 0.000 0.997 16 G CA 0.090 45.165 45.100 -0.041 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.022 120.349 120.400 -0.048 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.044 176.300 -0.098 0.000 1.218 17 D CA -0.072 53.895 54.000 -0.054 0.000 0.945 17 D CB 0.550 41.333 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.893 121.339 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.631 175.600 176.300 -0.115 0.000 0.968 18 R CA -0.540 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.295 30.539 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.284 120.761 120.570 -0.155 0.000 2.892 19 I HA 0.685 4.856 4.170 0.002 0.000 0.306 19 I C -0.953 175.058 176.117 -0.177 0.000 1.078 19 I CA -0.842 60.370 61.300 -0.147 0.000 1.032 19 I CB 2.665 40.568 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.105 116.569 114.554 -0.150 0.000 2.971 20 T HA 0.687 5.038 4.350 0.002 0.000 0.304 20 T C -0.820 173.792 174.700 -0.147 0.000 1.038 20 T CA -0.553 61.445 62.100 -0.170 0.000 1.007 20 T CB 1.489 70.286 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.801 123.245 120.570 -0.210 0.000 2.493 21 I HA 0.605 4.776 4.170 0.002 0.000 0.298 21 I C 0.472 176.582 176.117 -0.011 0.000 0.998 21 I CA -0.812 60.419 61.300 -0.115 0.000 1.137 21 I CB 2.336 40.222 38.000 -0.188 0.000 1.310 21 I HN 0.933 nan 8.210 nan 0.000 0.445 22 T N 3.716 118.368 114.554 0.163 0.000 2.908 22 T HA 0.572 4.923 4.350 0.002 0.000 0.290 22 T C -1.168 173.782 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.782 70.748 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.891 123.769 118.600 0.463 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.609 173.662 174.090 0.300 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.814 43.392 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.596 125.220 120.500 0.206 0.000 2.494 24 R HA 0.774 5.115 4.340 0.002 0.000 0.305 24 R C -0.753 175.641 176.300 0.157 0.000 0.959 24 R CA -0.037 56.178 56.100 0.190 0.000 0.864 24 R CB 1.793 32.169 30.300 0.128 0.000 1.159 24 R HN 0.945 nan 8.270 nan 0.000 0.446 25 A N 2.102 125.032 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.973 178.626 177.584 0.115 0.000 1.158 25 A CA -0.301 51.822 52.037 0.144 0.000 0.821 25 A CB 1.214 20.324 19.000 0.184 0.000 1.170 25 A HN 0.916 nan 8.150 nan 0.000 0.490 26 S N 1.040 116.791 115.700 0.086 0.000 2.447 26 S HA -0.015 4.456 4.470 0.002 0.000 0.233 26 S C 0.572 175.210 174.600 0.063 0.000 1.006 26 S CA 0.987 59.222 58.200 0.059 0.000 0.957 26 S CB -0.252 62.967 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.350 119.511 119.800 0.102 0.000 2.456 27 Q HA 0.614 4.955 4.340 0.002 0.000 0.283 27 Q C -0.376 175.765 176.000 0.235 0.000 1.084 27 Q CA -0.712 55.175 55.803 0.140 0.000 0.801 27 Q CB 1.765 30.561 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.038 108.894 108.800 0.220 0.000 2.380 28 G HA2 0.301 4.262 3.960 0.002 0.000 0.242 28 G HA3 0.301 4.262 3.960 0.002 0.000 0.242 28 G C 0.488 175.483 174.900 0.157 0.000 1.298 28 G CA -0.258 44.941 45.100 0.164 0.000 0.878 28 G HN 0.493 nan 8.290 nan 0.000 0.542 29 V N 0.466 120.416 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.217 177.089 176.094 -0.369 0.000 1.397 29 V CA 0.642 62.848 62.300 -0.157 0.000 1.165 29 V CB -1.536 30.282 31.823 -0.008 0.000 1.153 29 V HN 1.520 nan 8.190 nan 0.000 0.495 30 T N -0.517 113.856 114.554 -0.303 0.000 14.090 30 T HA -0.384 3.967 4.350 0.002 0.000 0.418 30 T C 1.109 175.801 174.700 -0.014 0.000 1.441 30 T CA 2.273 64.237 62.100 -0.226 0.000 2.331 30 T CB -2.274 66.354 68.868 -0.400 0.000 2.757 30 T HN 1.907 nan 8.240 nan 0.000 0.287 31 S N 1.029 116.708 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.096 4.470 0.002 0.000 0.228 31 S C 0.937 175.521 174.600 -0.025 0.000 0.963 31 S CA 0.317 58.556 58.200 0.065 0.000 0.939 31 S CB 0.098 63.315 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.808 124.557 122.820 -0.117 0.000 2.990 32 A HA 0.667 4.988 4.320 0.002 0.000 0.282 32 A C -0.352 177.057 177.584 -0.291 0.000 1.688 32 A CA -0.370 51.566 52.037 -0.167 0.000 1.391 32 A CB -0.723 18.189 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.588 33 L N 1.234 122.259 121.223 -0.330 0.000 2.455 33 L HA 0.802 5.143 4.340 0.002 0.000 0.264 33 L C -0.445 176.181 176.870 -0.408 0.000 0.968 33 L CA -0.217 54.304 54.840 -0.531 0.000 0.827 33 L CB 2.058 43.473 42.059 -1.074 0.000 1.317 33 L HN 0.468 nan 8.230 nan 0.000 0.407 34 A N 3.114 125.663 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.157 175.102 177.584 -0.542 0.000 1.075 34 A CA -0.423 51.380 52.037 -0.389 0.000 0.746 34 A CB 0.949 19.751 19.000 -0.329 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.129 121.226 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.073 175.205 176.519 -0.401 0.000 1.052 35 W CA 0.107 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.524 30.966 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.842 121.391 120.300 0.414 0.000 2.545 36 Y HA 0.556 5.107 4.550 0.002 0.000 0.348 36 Y C -0.176 175.821 175.900 0.161 0.000 1.002 36 Y CA -1.704 56.540 58.100 0.239 0.000 1.039 36 Y CB 2.069 40.663 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.080 122.650 120.500 0.116 0.000 2.494 37 R HA 0.494 4.835 4.340 0.002 0.000 0.305 37 R C -1.537 174.696 176.300 -0.111 0.000 0.959 37 R CA -0.653 55.273 56.100 -0.289 0.000 0.864 37 R CB 1.635 31.749 30.300 -0.311 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.178 123.887 119.800 -0.152 0.000 2.310 38 Q HA 0.309 4.650 4.340 0.002 0.000 0.270 38 Q C -1.291 174.688 176.000 -0.034 0.000 1.025 38 Q CA -0.787 55.006 55.803 -0.017 0.000 0.772 38 Q CB 1.651 30.450 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.850 124.247 120.400 -0.004 0.000 2.098 39 K HA 0.450 4.771 4.320 0.002 0.000 0.261 39 K C -2.464 174.159 176.600 0.038 0.000 0.987 39 K CA -1.859 54.443 56.287 0.025 0.000 0.916 39 K CB 0.695 33.218 32.500 0.039 0.000 1.039 39 K HN 0.430 nan 8.250 nan 0.000 0.455 40 P HA -0.101 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.898 177.300 0.037 0.000 1.187 40 P CA 1.024 64.154 63.100 0.051 0.000 0.766 40 P CB 0.378 32.115 31.700 0.062 0.000 0.820 41 G N 1.241 110.058 108.800 0.028 0.000 2.189 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 41 G C 0.429 175.336 174.900 0.011 0.000 0.975 41 G CA 0.409 45.520 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.925 116.632 115.700 0.012 0.000 2.677 42 S HA 0.783 5.254 4.470 0.002 0.000 0.304 42 S C -2.285 172.310 174.600 -0.008 0.000 1.108 42 S CA -0.809 57.394 58.200 0.005 0.000 0.944 42 S CB 2.727 65.936 63.200 0.014 0.000 1.127 42 S HN 0.280 nan 8.310 nan 0.000 0.511 43 P HA 0.389 nan 4.420 nan 0.000 0.276 43 P C -2.863 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.583 61.493 63.100 -0.040 0.000 0.802 43 P CB -0.824 30.855 31.700 -0.035 0.000 1.035 44 P HA 0.164 nan 4.420 nan 0.000 0.269 44 P C -0.531 176.818 177.300 0.081 0.000 1.215 44 P CA 0.168 63.261 63.100 -0.012 0.000 0.780 44 P CB 0.374 31.960 31.700 -0.190 0.000 0.898 45 Q N 1.920 121.819 119.800 0.165 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.210 174.943 176.000 0.255 0.000 1.031 45 Q CA -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.127 29.902 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.076 126.445 121.223 0.245 0.000 2.462 46 L HA 0.068 4.410 4.340 0.002 0.000 0.272 46 L C -0.486 176.355 176.870 -0.048 0.000 1.166 46 L CA 0.937 55.806 54.840 0.048 0.000 0.880 46 L CB 0.327 42.425 42.059 0.065 0.000 1.142 46 L HN 0.939 nan 8.230 nan 0.000 0.473 47 L N 5.174 126.322 121.223 -0.126 0.000 2.435 47 L HA 0.318 4.659 4.340 0.002 0.000 0.195 47 L C -0.065 176.782 176.870 -0.038 0.000 1.072 47 L CA -0.040 54.705 54.840 -0.158 0.000 0.833 47 L CB 0.109 42.000 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.134 120.709 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.029 175.118 176.117 0.050 0.000 1.056 48 I CA -0.667 60.664 61.300 0.053 0.000 1.057 48 I CB 1.646 39.752 38.000 0.176 0.000 1.240 48 I HN 0.040 nan 8.210 nan 0.000 0.423 49 Y N 2.032 122.309 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.329 176.207 175.900 -0.037 0.000 1.053 49 Y CA -1.283 56.773 58.100 -0.074 0.000 1.105 49 Y CB 0.912 39.332 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.740 122.178 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.017 177.292 176.300 -0.042 0.000 1.148 50 D CA 1.624 55.622 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.703 40.800 0.040 0.000 1.050 50 D HN 1.636 nan 8.370 nan 0.000 0.426 51 A N -0.889 121.928 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.795 179.467 177.584 0.147 0.000 0.530 51 A CA 3.342 55.467 52.037 0.147 0.000 1.129 51 A CB -2.051 17.125 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.400 113.298 115.700 -0.002 0.000 2.820 52 S HA 0.491 4.962 4.470 0.002 0.000 0.265 52 S C 0.247 174.756 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.006 63.187 63.200 -0.012 0.000 1.187 52 S HN 1.053 nan 8.310 nan 0.000 0.673 53 S N 2.541 118.020 115.700 -0.367 0.000 2.548 53 S HA 0.405 4.876 4.470 0.002 0.000 0.277 53 S C -0.260 174.077 174.600 -0.438 0.000 1.315 53 S CA -0.562 57.301 58.200 -0.561 0.000 1.050 53 S CB 0.817 63.291 63.200 -1.211 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.096 124.214 121.223 -0.176 0.000 2.313 54 L HA 0.268 4.609 4.340 0.002 0.000 0.282 54 L C 0.484 177.415 176.870 0.102 0.000 1.092 54 L CA -0.404 54.423 54.840 -0.021 0.000 0.831 54 L CB 0.830 42.903 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.421 123.726 120.200 0.174 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.196 176.492 176.600 0.147 0.000 1.024 55 E CA 0.055 56.611 56.400 0.259 0.000 0.903 55 E CB 0.992 30.799 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.237 119.015 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.676 174.600 0.063 0.000 1.276 56 S CA 0.814 59.064 58.200 0.083 0.000 1.075 56 S CB -0.493 62.743 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.943 111.780 108.800 0.061 0.000 2.175 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 57 G C 0.069 175.008 174.900 0.066 0.000 0.982 57 G CA 0.041 45.175 45.100 0.056 0.000 0.641 57 G HN 1.013 nan 8.290 nan 0.000 0.527 58 V N 3.392 123.351 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.187 174.998 176.094 0.152 0.000 1.045 58 V CA -1.368 60.986 62.300 0.090 0.000 0.938 58 V CB 1.395 33.242 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.850 178.270 177.300 0.201 0.000 1.195 59 P CA 0.060 63.279 63.100 0.199 0.000 0.768 59 P CB 0.630 32.446 31.700 0.193 0.000 0.838 60 S N 3.124 118.878 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.504 176.101 174.600 -0.005 0.000 0.998 60 S CA 0.523 58.753 58.200 0.051 0.000 0.957 60 S CB -0.750 62.462 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.115 120.333 120.500 -0.087 0.000 2.293 61 R HA 0.117 4.458 4.340 0.002 0.000 0.219 61 R C -0.359 175.753 176.300 -0.314 0.000 1.091 61 R CA 0.401 56.361 56.100 -0.234 0.000 1.004 61 R CB -0.671 29.408 30.300 -0.368 0.000 0.865 61 R HN 0.427 nan 8.270 nan 0.000 0.469 62 F N 1.038 120.954 119.950 -0.056 0.000 2.404 62 F HA 0.332 4.860 4.527 0.002 0.000 0.345 62 F C 0.442 176.190 175.800 -0.087 0.000 1.110 62 F CA -0.428 57.524 58.000 -0.080 0.000 1.130 62 F CB 1.811 40.787 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.978 117.710 115.700 0.053 0.000 2.540 63 S HA 0.834 5.306 4.470 0.002 0.000 0.275 63 S C -0.676 173.885 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.522 64.695 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.592 110.376 108.800 -0.027 0.000 2.542 64 G HA2 0.676 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.676 4.637 3.960 0.002 0.000 0.311 64 G C -0.708 174.231 174.900 0.065 0.000 1.298 64 G CA -0.343 44.762 45.100 0.008 0.000 0.973 64 G HN 1.211 nan 8.290 nan 0.000 0.487 65 S N 0.088 115.850 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.076 174.737 174.600 0.102 0.000 1.159 65 S CA 0.122 58.367 58.200 0.076 0.000 0.833 65 S CB 1.726 64.932 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.046 108.833 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.391 3.960 0.002 0.000 0.686 66 G C -0.432 174.268 174.900 -0.334 0.000 1.274 66 G CA 0.061 45.024 45.100 -0.229 0.000 0.849 66 G HN 2.413 nan 8.290 nan 0.000 0.595 67 S N -0.817 114.511 115.700 -0.620 0.000 2.611 67 S HA 0.995 5.466 4.470 0.002 0.000 0.268 67 S C 1.131 175.462 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.398 0.000 0.817 67 S CB 1.296 64.425 63.200 -0.118 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.391 110.126 108.800 -0.107 0.000 2.720 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.293 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.293 68 G C 0.829 175.760 174.900 0.053 0.000 1.256 68 G CA 1.391 46.459 45.100 -0.052 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.573 112.953 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.351 175.077 174.700 0.043 0.000 1.005 69 T CA 1.236 63.390 62.100 0.089 0.000 0.906 69 T CB 1.079 69.984 68.868 0.062 0.000 1.082 69 T HN 0.775 nan 8.240 nan 0.000 0.531 70 E N 0.227 120.254 120.200 -0.289 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.788 174.509 176.600 -0.505 0.000 0.882 70 E CA -0.877 55.408 56.400 -0.192 0.000 0.769 70 E CB 1.185 30.824 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.203 121.233 119.950 0.135 0.000 2.588 71 F HA 0.594 5.123 4.527 0.002 0.000 0.314 71 F C 0.034 176.039 175.800 0.343 0.000 1.069 71 F CA -0.685 57.452 58.000 0.228 0.000 0.931 71 F CB 2.408 41.560 39.000 0.254 0.000 1.260 71 F HN 0.318 nan 8.300 nan 0.000 0.465 72 T N 0.134 114.960 114.554 0.453 0.000 2.933 72 T HA 0.722 5.073 4.350 0.002 0.000 0.305 72 T C -1.767 172.853 174.700 -0.134 0.000 1.092 72 T CA -0.717 61.488 62.100 0.175 0.000 1.008 72 T CB 1.783 70.672 68.868 0.035 0.000 1.102 72 T HN 0.643 nan 8.240 nan 0.000 0.469 73 L N 2.522 123.362 121.223 -0.638 0.000 2.333 73 L HA 0.831 5.172 4.340 0.002 0.000 0.280 73 L C -0.131 176.454 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.354 54.840 -0.896 0.000 0.820 73 L CB 1.999 43.040 42.059 -1.697 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.843 119.215 114.554 -0.303 0.000 2.876 74 T HA 0.663 5.014 4.350 0.002 0.000 0.289 74 T C -0.615 173.946 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.829 69.594 68.868 -0.173 0.000 1.021 74 T HN 0.496 nan 8.240 nan 0.000 0.458 75 I N 4.502 124.900 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.570 177.505 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.268 61.300 -0.398 0.000 1.158 75 I CB 2.118 39.831 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.857 118.391 115.700 -0.276 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.882 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.618 58.704 58.200 -0.191 0.000 0.970 76 S CB -0.009 63.100 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.736 117.164 114.554 -0.210 0.000 3.068 77 T HA 0.459 4.810 4.350 0.002 0.000 0.364 77 T C -0.820 173.753 174.700 -0.212 0.000 1.161 77 T CA -0.549 61.450 62.100 -0.170 0.000 1.155 77 T CB 0.976 69.768 68.868 -0.126 0.000 1.060 77 T HN 0.233 nan 8.240 nan 0.000 0.513 78 L N 4.424 125.514 121.223 -0.220 0.000 2.601 78 L HA 0.157 4.498 4.340 0.002 0.000 0.277 78 L C 0.604 177.341 176.870 -0.222 0.000 1.219 78 L CA 0.936 55.612 54.840 -0.274 0.000 0.915 78 L CB 0.126 42.000 42.059 -0.308 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.106 126.474 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.706 174.529 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.257 56.100 -0.111 0.000 1.040 79 R CB 0.563 30.826 30.300 -0.062 0.000 1.152 79 R HN 0.385 nan 8.270 nan 0.000 0.503 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.730 178.156 177.300 0.210 0.000 1.150 80 P CA 1.443 64.683 63.100 0.233 0.000 0.843 80 P CB 0.165 31.991 31.700 0.208 0.000 0.787 81 E N -0.269 120.001 120.200 0.117 0.000 2.472 81 E HA -0.149 4.202 4.350 0.002 0.000 0.200 81 E C 0.547 177.226 176.600 0.131 0.000 1.046 81 E CA 0.845 57.322 56.400 0.130 0.000 0.871 81 E CB -0.913 28.855 29.700 0.114 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.247 120.667 120.400 0.032 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.415 175.920 176.300 0.059 0.000 1.039 82 D CA 0.056 54.109 54.000 0.088 0.000 0.866 82 D CB -0.262 40.509 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.418 121.482 119.950 0.190 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.908 176.805 175.800 0.161 0.000 1.109 83 F CA -0.386 57.718 58.000 0.172 0.000 1.161 83 F CB 0.355 39.425 39.000 0.116 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.829 124.846 122.820 0.328 0.000 2.428 84 A HA 0.706 5.027 4.320 0.002 0.000 0.304 84 A C -1.025 176.621 177.584 0.104 0.000 1.085 84 A CA -0.870 51.252 52.037 0.141 0.000 0.605 84 A CB 0.575 19.558 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.839 115.344 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.468 173.011 174.700 -0.368 0.000 0.991 85 T CA 0.210 62.242 62.100 -0.114 0.000 0.979 85 T CB 0.465 69.262 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.579 121.823 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.486 175.388 175.900 -0.044 0.000 1.067 86 Y CA -0.967 57.167 58.100 0.057 0.000 1.114 86 Y CB 1.237 39.789 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.989 121.566 120.300 0.462 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.169 175.960 175.900 0.381 0.000 0.987 87 Y CA -1.324 57.019 58.100 0.404 0.000 1.044 87 Y CB 1.572 40.224 38.460 0.319 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.986 119.713 118.600 0.211 0.000 2.399 88 c HA 0.822 5.394 4.570 0.002 0.000 0.348 88 c C -0.666 173.356 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.394 0.000 2.023 88 c CB 1.312 43.182 42.510 -1.066 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.210 120.837 119.800 -0.288 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.410 174.319 176.000 -0.452 0.000 1.046 89 Q CA -0.152 55.400 55.803 -0.418 0.000 0.798 89 Q CB 1.949 30.383 28.738 -0.508 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.060 123.613 119.800 -0.413 0.000 2.241 90 Q HA 0.289 4.630 4.340 0.002 0.000 0.254 90 Q C -1.095 174.687 176.000 -0.364 0.000 0.917 90 Q CA -0.153 55.446 55.803 -0.340 0.000 0.919 90 Q CB 1.226 29.852 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.703 124.684 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.832 177.466 176.870 -0.394 0.000 1.260 91 L CA -0.008 54.431 54.840 -0.668 0.000 1.034 91 L CB 0.086 41.694 42.059 -0.751 0.000 1.413 91 L HN 0.684 nan 8.230 nan 0.000 0.594 92 H N 0.052 118.906 119.070 -0.360 0.000 2.431 92 H HA 0.272 4.830 4.556 0.002 0.000 0.295 92 H C -0.167 174.853 175.328 -0.513 0.000 1.038 92 H CA 0.788 56.562 56.048 -0.457 0.000 1.360 92 H CB 0.361 29.770 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.689 119.165 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.873 175.800 -0.114 0.000 1.076 93 F CA -1.168 56.726 58.000 -0.177 0.000 0.921 93 F CB 1.382 40.352 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.658 123.076 120.300 0.198 0.000 2.308 94 Y HA 0.352 4.903 4.550 0.002 0.000 0.329 94 Y C -1.637 174.292 175.900 0.048 0.000 1.111 94 Y CA -1.839 56.285 58.100 0.040 0.000 1.179 94 Y CB 0.577 39.003 38.460 -0.057 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.483 95 P HA 0.095 nan 4.420 nan 0.000 0.277 95 P C -1.033 176.380 177.300 0.188 0.000 1.240 95 P CA -0.393 62.814 63.100 0.178 0.000 0.798 95 P CB 0.753 32.516 31.700 0.105 0.000 0.979 96 H N 0.495 119.609 119.070 0.074 0.000 3.563 96 H HA 0.075 4.632 4.556 0.002 0.000 0.219 96 H C 0.320 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.562 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.587 29.113 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.136 115.678 114.554 -0.020 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.258 0.000 1.080 97 T CA 0.359 62.423 62.100 -0.059 0.000 1.132 97 T CB 0.486 69.357 68.868 0.005 0.000 1.039 97 T HN 0.184 nan 8.240 nan 0.000 0.543 98 F N 0.221 120.176 119.950 0.010 0.000 2.492 98 F HA 0.590 5.118 4.527 0.002 0.000 0.327 98 F C 1.144 176.978 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.432 40.397 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.258 109.231 108.800 0.288 0.000 2.621 99 G HA2 0.369 4.330 3.960 0.002 0.000 0.271 99 G HA3 0.369 4.330 3.960 0.002 0.000 0.271 99 G C 0.973 176.073 174.900 0.333 0.000 1.236 99 G CA -0.249 44.993 45.100 0.236 0.000 0.958 99 G HN 0.919 nan 8.290 nan 0.000 0.512 100 G N -1.486 107.456 108.800 0.237 0.000 2.744 100 G HA2 0.465 4.426 3.960 0.002 0.000 0.211 100 G HA3 0.465 4.426 3.960 0.002 0.000 0.211 100 G C 0.982 176.011 174.900 0.214 0.000 1.143 100 G CA 0.970 46.204 45.100 0.224 0.000 0.788 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.422 107.457 108.800 0.133 0.000 2.719 101 G HA2 0.326 4.287 3.960 0.002 0.000 0.686 101 G HA3 0.326 4.287 3.960 0.002 0.000 0.686 101 G C -0.278 174.572 174.900 -0.083 0.000 1.201 101 G CA 0.011 44.948 45.100 -0.271 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.937 113.582 114.554 -0.058 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.050 174.805 174.700 0.092 0.000 0.990 102 T CA -0.399 61.735 62.100 0.057 0.000 0.976 102 T CB 1.631 70.569 68.868 0.117 0.000 0.970 102 T HN 1.045 nan 8.240 nan 0.000 0.438 103 R N 3.490 124.037 120.500 0.079 0.000 2.265 103 R HA 0.580 4.921 4.340 0.002 0.000 0.314 103 R C -1.304 175.108 176.300 0.186 0.000 1.053 103 R CA -0.485 55.687 56.100 0.120 0.000 0.931 103 R CB 0.715 31.060 30.300 0.075 0.000 1.024 103 R HN 0.575 nan 8.270 nan 0.000 0.457 104 V N 5.789 125.867 119.914 0.273 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.539 175.815 176.094 0.433 0.000 1.016 104 V CA -0.588 61.896 62.300 0.305 0.000 0.840 104 V CB 1.438 33.430 31.823 0.283 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.778 124.432 120.400 0.423 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.448 175.996 176.300 0.241 0.000 1.049 105 D CA -0.802 53.427 54.000 0.383 0.000 1.008 105 D CB 1.929 42.956 40.800 0.378 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.961 120.738 119.914 -0.228 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.153 177.173 176.094 -0.123 0.000 1.022 106 V CA -0.156 61.885 62.300 -0.431 0.000 1.067 106 V CB -0.327 31.114 31.823 -0.637 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.902 126.389 120.500 -0.023 0.000 2.594 107 R HA 0.560 4.901 4.340 0.002 0.000 0.272 107 R C 0.124 176.241 176.300 -0.305 0.000 1.074 107 R CA -0.300 55.768 56.100 -0.052 0.000 1.105 107 R CB 0.603 30.945 30.300 0.069 0.000 1.008 107 R HN 0.935 nan 8.270 nan 0.000 0.472 108 R N -0.122 120.061 120.500 -0.529 0.000 2.747 108 R HA 0.266 4.607 4.340 0.002 0.000 0.272 108 R C -1.308 174.817 176.300 -0.292 0.000 1.032 108 R CA -0.749 55.091 56.100 -0.434 0.000 0.896 108 R CB 0.415 30.388 30.300 -0.545 0.000 1.253 108 R HN 0.673 nan 8.270 nan 0.000 0.461 109 T N -0.584 113.889 114.554 -0.135 0.000 2.930 109 T HA 0.232 4.583 4.350 0.002 0.000 0.306 109 T C 0.684 175.435 174.700 0.085 0.000 1.045 109 T CA -0.729 61.367 62.100 -0.007 0.000 1.134 109 T CB 0.782 69.650 68.868 -0.001 0.000 0.961 109 T HN 0.361 nan 8.240 nan 0.000 0.545 110 V N 2.378 122.402 119.914 0.182 0.000 2.720 110 V HA 0.388 4.510 4.120 0.002 0.000 0.307 110 V C 0.801 177.029 176.094 0.224 0.000 1.071 110 V CA 0.472 62.941 62.300 0.281 0.000 1.199 110 V CB -0.399 31.556 31.823 0.220 0.000 0.900 110 V HN 1.270 nan 8.190 nan 0.000 0.494 111 A N 4.704 127.697 122.820 0.289 0.000 2.375 111 A HA 0.824 5.145 4.320 0.002 0.000 0.295 111 A C -0.055 177.613 177.584 0.141 0.000 1.066 111 A CA -0.126 52.021 52.037 0.184 0.000 0.722 111 A CB 1.296 20.385 19.000 0.148 0.000 1.206 111 A HN 1.347 nan 8.150 nan 0.000 0.435 112 A N 4.031 126.884 122.820 0.055 0.000 2.386 112 A HA 0.728 5.049 4.320 0.002 0.000 0.248 112 A C -2.218 175.311 177.584 -0.091 0.000 1.082 112 A CA -1.201 50.781 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.727 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.227 nan 4.420 nan 0.000 0.277 113 P C -0.682 176.594 177.300 -0.040 0.000 1.240 113 P CA -0.242 62.842 63.100 -0.027 0.000 0.798 113 P CB 1.062 32.647 31.700 -0.192 0.000 0.979 114 S N 0.790 116.515 115.700 0.041 0.000 2.475 114 S HA 0.342 4.814 4.470 0.002 0.000 0.281 114 S C 0.204 174.705 174.600 -0.165 0.000 1.198 114 S CA -0.573 57.582 58.200 -0.075 0.000 1.063 114 S CB 0.475 63.758 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.267 123.913 119.914 -0.447 0.000 2.547 115 V HA 0.635 4.756 4.120 0.002 0.000 0.299 115 V C -0.842 174.819 176.094 -0.722 0.000 1.040 115 V CA -0.611 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.819 32.486 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.621 123.488 119.950 -0.138 0.000 2.578 116 F HA 0.640 5.168 4.527 0.001 0.000 0.311 116 F C -0.328 175.251 175.800 -0.368 0.000 1.094 116 F CA -0.559 57.265 58.000 -0.293 0.000 0.923 116 F CB 1.941 40.700 39.000 -0.402 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.925 123.367 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.700 174.309 176.117 -0.179 0.000 1.014 117 I CA -0.686 60.592 61.300 -0.036 0.000 1.093 117 I CB 1.203 39.340 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.370 128.461 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.123 173.661 175.800 -0.027 0.000 1.123 118 F CA -2.267 55.770 58.000 0.061 0.000 0.964 118 F CB 1.308 40.343 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -2.700 174.513 177.300 -0.145 0.000 1.252 119 P CA -1.686 61.171 63.100 -0.404 0.000 0.802 119 P CB 0.364 31.458 31.700 -1.011 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.101 177.313 177.300 -0.146 0.000 1.228 120 P CA 0.045 63.019 63.100 -0.210 0.000 0.786 120 P CB 0.357 31.811 31.700 -0.410 0.000 0.927 121 S N 1.057 116.689 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.885 175.446 174.600 -0.065 0.000 1.339 121 S CA -0.190 57.963 58.200 -0.078 0.000 1.039 121 S CB 0.253 63.410 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.047 121.425 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.223 55.212 54.000 -0.018 0.000 0.842 122 D CB -0.169 40.628 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.264 120.444 120.200 -0.033 0.000 2.072 123 E HA -0.205 4.146 4.350 0.002 0.000 0.191 123 E C 1.944 178.521 176.600 -0.039 0.000 0.985 123 E CA 0.761 57.142 56.400 -0.032 0.000 0.801 123 E CB 0.094 29.773 29.700 -0.034 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.452 124 Q N 0.447 120.214 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.423 176.000 -0.060 0.000 0.975 124 Q CA 1.109 56.874 55.803 -0.064 0.000 0.836 124 Q CB -0.087 28.596 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.697 121.882 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.426 179.289 176.870 -0.011 0.000 1.076 125 L CA 1.676 56.493 54.840 -0.038 0.000 0.758 125 L CB -0.473 41.581 42.059 -0.008 0.000 0.890 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 K N -0.195 120.198 120.400 -0.011 0.000 2.280 126 K HA -0.122 4.199 4.320 0.002 0.000 0.202 126 K C 2.023 178.618 176.600 -0.008 0.000 1.047 126 K CA 1.540 57.825 56.287 -0.005 0.000 0.942 126 K CB -0.142 32.354 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.938 114.752 115.700 -0.016 0.000 2.593 127 S HA 0.146 4.617 4.470 0.002 0.000 0.217 127 S C 1.351 175.942 174.600 -0.013 0.000 0.966 127 S CA 0.280 58.471 58.200 -0.016 0.000 0.914 127 S CB 0.484 63.671 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.020 108.773 108.800 -0.011 0.000 2.175 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 128 G C 0.145 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.190 45.289 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.187 114.721 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.212 174.420 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.432 62.100 -0.054 0.000 1.024 129 T CB 2.014 70.852 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.573 124.297 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.375 177.043 177.584 -0.277 0.000 1.121 130 A CA -0.664 51.180 52.037 -0.322 0.000 0.742 130 A CB 1.017 19.678 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.208 116.762 115.700 -0.244 0.000 2.433 131 S HA 0.550 5.021 4.470 0.002 0.000 0.310 131 S C -0.257 174.249 174.600 -0.155 0.000 1.097 131 S CA -0.465 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.277 64.415 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.310 124.124 119.914 -0.167 0.000 2.370 132 V HA 0.551 4.673 4.120 0.002 0.000 0.283 132 V C 0.071 176.248 176.094 0.138 0.000 1.023 132 V CA -0.822 61.467 62.300 -0.018 0.000 0.857 132 V CB 1.204 32.972 31.823 -0.093 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.168 122.324 119.914 0.402 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.345 176.171 176.094 0.703 0.000 1.041 133 V CA -0.601 62.022 62.300 0.540 0.000 0.907 133 V CB 1.455 33.498 31.823 0.367 0.000 0.994 133 V HN 0.958 nan 8.190 nan 0.000 0.442 134 c N 6.310 125.272 118.600 0.603 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.613 173.643 174.090 0.277 0.000 1.245 134 c CA -0.487 56.020 56.329 0.296 0.000 1.523 134 c CB 0.617 43.055 42.510 -0.119 0.000 2.178 134 c HN 1.149 nan 8.230 nan 0.000 0.488 135 L N 6.382 127.769 121.223 0.274 0.000 2.341 135 L HA 0.816 5.157 4.340 0.002 0.000 0.278 135 L C -1.445 175.580 176.870 0.258 0.000 1.005 135 L CA -0.184 54.844 54.840 0.312 0.000 0.818 135 L CB 1.493 43.814 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.599 126.962 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.147 176.963 176.870 0.400 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.016 43.076 42.059 0.001 0.000 1.220 136 L HN 0.672 nan 8.230 nan 0.000 0.423 137 N N 3.115 122.040 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.066 175.510 0.276 0.000 1.051 137 N CA -0.428 52.817 53.050 0.325 0.000 0.917 137 N CB 0.897 39.579 38.487 0.324 0.000 1.164 137 N HN 0.516 nan 8.380 nan 0.000 0.484 138 N N 2.140 120.926 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.103 174.469 175.510 0.103 0.000 1.058 138 N CA 1.010 54.086 53.050 0.043 0.000 0.765 138 N CB -1.488 37.028 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.433 118.565 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.280 175.680 175.800 0.266 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.355 40.220 39.000 -0.224 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.106 121.652 120.300 0.410 0.000 2.465 140 Y HA 0.381 4.932 4.550 0.002 0.000 0.323 140 Y C -2.974 173.223 175.900 0.496 0.000 1.191 140 Y CA -1.925 56.421 58.100 0.410 0.000 1.082 140 Y CB 2.088 40.659 38.460 0.185 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C 0.153 177.413 177.300 -0.067 0.000 1.260 141 P CA -0.027 62.640 63.100 -0.721 0.000 0.793 141 P CB 1.113 32.505 31.700 -0.514 0.000 1.048 142 R N 0.239 120.586 120.500 -0.255 0.000 2.105 142 R HA -0.104 4.237 4.340 0.002 0.000 0.239 142 R C 0.705 177.057 176.300 0.088 0.000 1.135 142 R CA 1.081 57.043 56.100 -0.231 0.000 0.967 142 R CB -0.222 29.589 30.300 -0.815 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.944 121.127 120.200 -0.029 0.000 2.366 143 E HA 0.267 4.618 4.350 0.002 0.000 0.266 143 E C -0.952 175.640 176.600 -0.014 0.000 1.015 143 E CA 0.293 56.674 56.400 -0.032 0.000 0.906 143 E CB 1.219 30.863 29.700 -0.092 0.000 0.979 143 E HN 0.329 nan 8.360 nan 0.000 0.443 144 A N 3.046 125.849 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -0.095 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.752 20.523 19.000 -0.382 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.305 121.641 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.898 174.633 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.015 34.476 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.765 123.613 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.881 175.121 176.094 -0.152 0.000 1.024 146 V CA -0.614 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.448 33.157 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.933 123.611 119.800 -0.203 0.000 2.309 147 Q HA 0.422 4.763 4.340 0.002 0.000 0.270 147 Q C -1.642 174.282 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.465 55.803 -0.103 0.000 0.758 147 Q CB 1.245 29.946 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.610 124.908 121.300 -0.004 0.000 2.315 148 W HA 0.504 5.165 4.660 0.001 0.000 0.316 148 W C 0.033 176.527 176.519 -0.042 0.000 1.211 148 W CA -0.375 56.968 57.345 -0.004 0.000 1.201 148 W CB 1.149 30.624 29.460 0.025 0.000 1.184 148 W HN 0.332 nan 8.180 nan 0.000 0.544 149 K N 2.255 122.781 120.400 0.210 0.000 2.443 149 K HA 0.594 4.915 4.320 0.002 0.000 0.252 149 K C -1.501 175.062 176.600 -0.062 0.000 0.933 149 K CA -1.029 55.281 56.287 0.037 0.000 0.792 149 K CB 2.525 35.014 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.778 122.570 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.372 175.498 176.094 -0.374 0.000 1.018 150 V CA -0.723 61.299 62.300 -0.464 0.000 0.842 150 V CB 1.391 32.856 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.590 124.795 120.400 -0.326 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.038 177.258 176.300 -0.133 0.000 1.164 151 D CA 1.248 55.140 54.000 -0.180 0.000 0.638 151 D CB -0.718 40.013 40.800 -0.115 0.000 1.041 151 D HN 0.854 nan 8.370 nan 0.000 0.422 152 N N -3.141 115.484 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.211 175.673 175.510 -0.080 0.000 0.953 152 N CA 1.407 54.405 53.050 -0.086 0.000 0.950 152 N CB -1.214 37.235 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.655 123.409 122.820 -0.110 0.000 2.328 153 A HA 0.538 4.859 4.320 0.002 0.000 0.284 153 A C 0.428 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.388 51.596 52.037 -0.090 0.000 0.818 153 A CB 0.605 19.533 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.360 123.562 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.175 177.050 176.870 0.009 0.000 1.144 154 L CA 0.560 55.397 54.840 -0.004 0.000 0.863 154 L CB 0.499 42.557 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.992 122.824 119.800 0.053 0.000 2.230 155 Q HA 0.516 4.857 4.340 0.002 0.000 0.248 155 Q C -0.659 175.382 176.000 0.068 0.000 0.915 155 Q CA -0.220 55.616 55.803 0.055 0.000 0.900 155 Q CB 1.775 30.569 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.879 114.846 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.226 174.845 174.600 0.032 0.000 1.148 156 S CA 0.422 58.650 58.200 0.046 0.000 0.914 156 S CB 0.978 64.198 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.843 112.666 108.800 0.039 0.000 2.184 157 G HA2 -0.271 3.690 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.690 3.960 0.002 0.000 0.264 157 G C 0.163 175.073 174.900 0.018 0.000 0.975 157 G CA 0.647 45.763 45.100 0.028 0.000 0.642 157 G HN 1.239 nan 8.290 nan 0.000 0.536 158 N N -0.808 117.899 118.700 0.010 0.000 2.291 158 N HA 0.393 5.134 4.740 0.002 0.000 0.244 158 N C 0.257 175.737 175.510 -0.050 0.000 1.216 158 N CA 0.238 53.276 53.050 -0.020 0.000 0.879 158 N CB 0.841 39.307 38.487 -0.036 0.000 1.167 158 N HN 0.641 nan 8.380 nan 0.000 0.515 159 S N -0.280 115.423 115.700 0.005 0.000 2.595 159 S HA 0.477 4.948 4.470 0.002 0.000 0.281 159 S C -1.209 173.443 174.600 0.087 0.000 1.117 159 S CA -0.651 57.569 58.200 0.033 0.000 0.873 159 S CB 2.703 65.987 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.332 120.199 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.543 174.541 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.104 0.000 0.816 160 Q CB 2.736 31.515 28.738 0.068 0.000 1.387 160 Q HN 0.900 nan 8.270 nan 0.000 0.413 161 E N -0.131 120.144 120.200 0.125 0.000 2.393 161 E HA 0.763 5.114 4.350 0.002 0.000 0.273 161 E C -1.303 175.361 176.600 0.108 0.000 0.918 161 E CA -0.844 55.637 56.400 0.135 0.000 0.773 161 E CB 2.112 31.897 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.414 116.183 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.976 173.699 174.600 0.124 0.000 1.124 162 S CA -0.765 57.496 58.200 0.101 0.000 0.869 162 S CB 1.663 64.913 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.263 122.247 119.914 0.117 0.000 2.604 163 V HA 0.634 4.755 4.120 0.002 0.000 0.305 163 V C 0.706 176.880 176.094 0.133 0.000 1.043 163 V CA -0.567 61.819 62.300 0.143 0.000 0.888 163 V CB 1.806 33.702 31.823 0.121 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.113 115.752 114.554 0.143 0.000 2.766 164 T HA 0.389 4.740 4.350 0.002 0.000 0.295 164 T C 0.029 174.836 174.700 0.178 0.000 1.024 164 T CA -0.524 61.647 62.100 0.119 0.000 1.018 164 T CB 0.838 69.750 68.868 0.073 0.000 1.002 164 T HN 0.677 nan 8.240 nan 0.000 0.532 165 E N 0.282 120.555 120.200 0.122 0.000 2.374 165 E HA 0.112 4.463 4.350 0.002 0.000 0.260 165 E C 0.202 176.823 176.600 0.034 0.000 1.101 165 E CA -0.482 56.005 56.400 0.146 0.000 0.907 165 E CB 0.557 30.306 29.700 0.082 0.000 1.014 165 E HN 0.633 nan 8.360 nan 0.000 0.427 166 Q N 2.004 121.777 119.800 -0.045 0.000 2.283 166 Q HA -0.143 4.198 4.340 0.002 0.000 0.301 166 Q C -0.429 175.384 176.000 -0.312 0.000 1.063 166 Q CA 0.305 55.782 55.803 -0.543 0.000 0.952 166 Q CB 0.469 28.954 28.738 -0.422 0.000 1.166 166 Q HN 0.419 nan 8.270 nan 0.000 0.381 167 D N 1.874 122.068 120.400 -0.343 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.678 176.870 176.300 -0.181 0.000 1.144 167 D CA 0.371 54.250 54.000 -0.202 0.000 0.880 167 D CB 0.993 41.685 40.800 -0.180 0.000 1.182 167 D HN 0.735 nan 8.370 nan 0.000 0.451 168 S N 3.385 119.010 115.700 -0.125 0.000 2.474 168 S HA -0.154 4.317 4.470 0.002 0.000 0.235 168 S C 1.522 176.056 174.600 -0.110 0.000 0.997 168 S CA 0.744 58.877 58.200 -0.112 0.000 0.949 168 S CB 0.212 63.369 63.200 -0.071 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.622 120.959 120.400 -0.105 0.000 2.240 169 K HA 0.138 4.459 4.320 0.002 0.000 0.202 169 K C 1.116 177.650 176.600 -0.111 0.000 1.053 169 K CA 0.846 57.077 56.287 -0.092 0.000 0.973 169 K CB 0.056 32.516 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.181 120.507 120.400 -0.124 0.000 2.137 170 D HA 0.014 4.655 4.640 0.002 0.000 0.202 170 D C 0.166 176.352 176.300 -0.191 0.000 0.970 170 D CA 1.185 55.104 54.000 -0.135 0.000 0.837 170 D CB 0.299 41.022 40.800 -0.128 0.000 0.981 170 D HN 0.101 nan 8.370 nan 0.000 0.475 171 S N -1.503 114.053 115.700 -0.240 0.000 3.361 171 S HA -0.172 4.299 4.470 0.002 0.000 0.288 171 S C 0.504 174.908 174.600 -0.328 0.000 1.269 171 S CA 0.913 58.922 58.200 -0.318 0.000 0.976 171 S CB -2.204 60.780 63.200 -0.359 0.000 1.162 171 S HN 0.573 nan 8.310 nan 0.000 0.643 172 T N -1.181 113.196 114.554 -0.295 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.331 174.048 174.700 -0.534 0.000 0.995 172 T CA -0.581 61.373 62.100 -0.243 0.000 0.985 172 T CB 1.187 69.978 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.840 119.214 120.300 -0.409 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.436 175.899 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.537 0.000 1.100 173 Y CB 2.621 40.695 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.552 117.162 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.779 172.996 174.600 0.291 0.000 1.099 174 S CA -0.772 57.487 58.200 0.098 0.000 0.913 174 S CB 1.834 65.097 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.705 123.201 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.876 176.144 176.870 0.249 0.000 0.974 175 L CA -0.150 54.897 54.840 0.345 0.000 0.826 175 L CB 2.027 44.325 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.572 118.394 115.700 0.204 0.000 2.449 176 S HA 0.625 5.096 4.470 0.002 0.000 0.310 176 S C -0.902 173.822 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.376 64.676 63.200 0.168 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.632 119.489 115.700 0.261 0.000 2.519 177 S HA 0.621 5.092 4.470 0.002 0.000 0.309 177 S C -0.786 174.100 174.600 0.477 0.000 1.100 177 S CA -0.443 57.961 58.200 0.339 0.000 1.059 177 S CB 1.138 64.546 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.437 120.182 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.579 174.103 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.177 0.000 0.965 178 T CB 0.803 69.720 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.380 125.355 121.223 -0.413 0.000 2.275 179 L HA 0.574 4.915 4.340 0.002 0.000 0.288 179 L C -0.228 176.426 176.870 -0.360 0.000 1.046 179 L CA 0.282 54.689 54.840 -0.721 0.000 0.805 179 L CB 0.947 42.033 42.059 -1.621 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.611 121.035 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.494 174.158 174.700 -0.081 0.000 0.990 180 T CA -0.372 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.953 69.772 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.721 122.911 121.223 -0.056 0.000 2.415 181 L HA 0.598 4.939 4.340 0.002 0.000 0.256 181 L C 0.516 177.399 176.870 0.022 0.000 1.010 181 L CA -1.289 53.563 54.840 0.019 0.000 0.826 181 L CB 2.313 44.444 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.341 115.391 115.700 0.052 0.000 2.584 182 S HA 0.079 4.551 4.470 0.002 0.000 0.270 182 S C 0.850 175.501 174.600 0.086 0.000 1.346 182 S CA -0.306 57.922 58.200 0.047 0.000 1.018 182 S CB 1.200 64.430 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.267 121.706 120.400 0.064 0.000 2.063 183 K HA -0.173 4.148 4.320 0.002 0.000 0.208 183 K C 2.224 178.913 176.600 0.148 0.000 1.048 183 K CA 1.417 57.769 56.287 0.108 0.000 0.928 183 K CB -0.940 31.599 32.500 0.065 0.000 0.713 183 K HN 0.777 nan 8.250 nan 0.000 0.442 184 A N 1.807 124.682 122.820 0.091 0.000 1.859 184 A HA -0.238 4.083 4.320 0.002 0.000 0.217 184 A C 1.814 179.445 177.584 0.078 0.000 1.198 184 A CA 2.214 54.292 52.037 0.068 0.000 0.629 184 A CB -0.863 18.163 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.895 118.575 120.400 0.117 0.000 2.123 185 D HA -0.160 4.481 4.640 0.002 0.000 0.196 185 D C 1.684 178.139 176.300 0.257 0.000 0.992 185 D CA 1.538 55.636 54.000 0.164 0.000 0.833 185 D CB -0.487 40.441 40.800 0.214 0.000 0.954 185 D HN 0.558 nan 8.370 nan 0.000 0.455 186 Y N 2.206 122.600 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.932 177.944 175.900 0.186 0.000 1.165 186 Y CA 1.608 59.834 58.100 0.209 0.000 1.148 186 Y CB -0.130 38.360 38.460 0.049 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.287 120.499 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.515 178.016 176.600 -0.166 0.000 1.007 187 E CA 1.033 57.368 56.400 -0.108 0.000 0.849 187 E CB -0.238 29.453 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.337 120.581 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.036 176.109 176.600 -0.759 0.000 1.025 188 K CA 0.244 56.239 56.287 -0.487 0.000 1.086 188 K CB 0.155 32.318 32.500 -0.561 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.259 117.792 119.070 -0.032 0.000 2.977 189 H HA 0.156 4.713 4.556 0.002 0.000 0.350 189 H C 0.447 175.748 175.328 -0.044 0.000 1.238 189 H CA -0.969 55.034 56.048 -0.075 0.000 1.124 189 H CB 1.571 31.229 29.762 -0.175 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.272 120.152 120.400 0.040 0.000 2.362 190 K HA 0.281 4.602 4.320 0.002 0.000 0.203 190 K C -0.459 176.151 176.600 0.016 0.000 1.198 190 K CA 0.146 56.462 56.287 0.049 0.000 0.908 190 K CB 0.577 33.090 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.347 123.179 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.208 174.645 176.094 -0.402 0.000 1.049 191 V CA -0.481 61.707 62.300 -0.187 0.000 0.896 191 V CB -0.388 31.360 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.421 123.472 120.300 -0.416 0.000 2.353 192 Y HA 0.519 5.070 4.550 0.001 0.000 0.340 192 Y C 0.636 176.398 175.900 -0.230 0.000 0.972 192 Y CA -0.546 57.334 58.100 -0.368 0.000 1.157 192 Y CB 1.187 39.228 38.460 -0.699 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.073 122.317 120.200 0.075 0.000 2.266 193 E HA 0.473 4.824 4.350 0.002 0.000 0.268 193 E C -1.431 175.185 176.600 0.027 0.000 0.879 193 E CA -0.997 55.432 56.400 0.048 0.000 0.762 193 E CB 2.369 32.049 29.700 -0.033 0.000 1.199 193 E HN 0.524 nan 8.360 nan 0.000 0.422 194 c N 2.981 121.467 118.600 -0.191 0.000 2.291 194 c HA 0.303 4.874 4.570 0.002 0.000 0.322 194 c C -0.162 173.728 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.559 0.000 1.495 194 c CB -0.383 41.692 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.206 124.230 120.200 -0.293 0.000 2.174 195 E HA 0.571 4.923 4.350 0.002 0.000 0.282 195 E C -1.192 175.285 176.600 -0.205 0.000 0.992 195 E CA -0.262 56.021 56.400 -0.195 0.000 0.803 195 E CB 1.391 31.011 29.700 -0.133 0.000 1.090 195 E HN 0.644 nan 8.360 nan 0.000 0.396 196 V N 4.004 123.814 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.433 4.120 0.002 0.000 0.298 196 V C -0.255 175.768 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.018 33.724 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.735 119.228 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.724 62.100 -0.061 0.000 0.994 197 T CB 0.799 69.629 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.386 120.385 119.070 -0.119 0.000 3.068 198 H HA 0.192 4.749 4.556 0.002 0.000 0.342 198 H C 0.432 175.726 175.328 -0.057 0.000 1.284 198 H CA -0.444 55.535 56.048 -0.115 0.000 1.181 198 H CB 1.946 31.607 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.159 121.632 119.800 -0.544 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.368 177.409 176.000 0.069 0.000 0.981 199 Q CA 1.974 57.648 55.803 -0.216 0.000 0.856 199 Q CB -0.247 28.319 28.738 -0.286 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.016 109.064 108.800 0.413 0.000 2.848 200 G HA2 0.110 4.071 3.960 0.002 0.000 0.208 200 G HA3 0.110 4.071 3.960 0.002 0.000 0.208 200 G C 0.157 175.151 174.900 0.156 0.000 1.152 200 G CA -0.159 45.112 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.862 122.166 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.831 178.716 176.870 0.026 0.000 1.013 201 L CA -0.519 54.352 54.840 0.051 0.000 0.819 201 L CB 1.879 43.952 42.059 0.023 0.000 1.227 201 L HN 0.171 nan 8.230 nan 0.000 0.417 202 S N 2.595 118.303 115.700 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.789 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.638 59.841 58.200 0.004 0.000 1.050 202 S CB 0.080 63.280 63.200 -0.000 0.000 0.901 202 S HN 0.815 nan 8.310 nan 0.000 0.447 203 S N -0.418 115.274 115.700 -0.013 0.000 2.638 203 S HA 0.724 5.195 4.470 0.002 0.000 0.274 203 S C -3.360 171.222 174.600 -0.030 0.000 1.157 203 S CA -1.641 56.546 58.200 -0.021 0.000 0.826 203 S CB 0.987 64.174 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.237 nan 4.420 nan 0.000 0.265 204 P C -0.851 176.411 177.300 -0.064 0.000 1.193 204 P CA -0.258 62.809 63.100 -0.054 0.000 0.765 204 P CB 0.458 32.123 31.700 -0.057 0.000 0.823 205 V N 3.814 123.679 119.914 -0.082 0.000 2.547 205 V HA 0.500 4.621 4.120 0.002 0.000 0.299 205 V C -0.489 175.540 176.094 -0.109 0.000 1.040 205 V CA 0.001 62.246 62.300 -0.092 0.000 0.913 205 V CB 1.783 33.542 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.897 121.392 114.554 -0.097 0.000 2.824 206 T HA 0.583 4.934 4.350 0.002 0.000 0.282 206 T C -0.980 173.665 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.323 62.100 -0.101 0.000 0.967 206 T CB 1.237 70.058 68.868 -0.079 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.490 122.831 120.400 -0.098 0.000 2.292 207 K HA 0.791 5.112 4.320 0.002 0.000 0.257 207 K C -0.351 176.253 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.849 34.291 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.906 116.647 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.979 173.769 174.600 0.247 0.000 1.168 208 S CA -0.984 57.286 58.200 0.116 0.000 0.817 208 S CB 1.188 64.393 63.200 0.009 0.000 1.146 208 S HN 0.505 nan 8.310 nan 0.000 0.475 209 F N -1.005 119.033 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.534 174.373 175.800 0.177 0.000 1.117 209 F CA -1.086 56.998 58.000 0.141 0.000 0.951 209 F CB 0.848 39.936 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.441 120.338 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.974 174.757 175.510 0.369 0.000 1.006 210 N CA -0.870 52.311 53.050 0.219 0.000 0.923 210 N CB 1.503 40.072 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.597 122.294 120.500 0.328 0.000 2.623 211 R HA 0.178 4.519 4.340 0.002 0.000 0.271 211 R C 0.888 177.283 176.300 0.159 0.000 1.043 211 R CA 1.115 57.388 56.100 0.288 0.000 1.083 211 R CB -0.045 30.260 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.478 111.366 108.800 0.147 0.000 2.228 212 G HA2 -0.384 3.578 3.960 0.002 0.000 0.270 212 G HA3 -0.384 3.578 3.960 0.002 0.000 0.270 212 G C 0.116 175.068 174.900 0.087 0.000 0.976 212 G CA 0.732 45.888 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.318 120.586 120.200 0.113 0.000 2.417 213 E HA 0.417 4.768 4.350 0.002 0.000 0.261 213 E C 0.506 177.151 176.600 0.075 0.000 1.000 213 E CA 0.124 56.579 56.400 0.091 0.000 0.919 213 E CB 0.083 29.851 29.700 0.112 0.000 0.955 213 E HN 0.396 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.332 119.300 0.053 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568