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 3egs_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 RGE 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 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 L N 1.514 122.707 121.223 -0.049 0.000 2.319 2 L HA 0.437 4.761 4.340 -0.026 0.000 0.280 2 L C -0.441 176.435 176.870 0.011 0.000 1.099 2 L CA -0.176 54.639 54.840 -0.041 0.000 0.828 2 L CB 0.899 42.946 42.059 -0.020 0.000 1.150 2 L HN 0.545 nan 8.230 nan 0.000 0.442 3 Q N 6.202 126.012 119.800 0.017 0.000 2.278 3 Q HA 0.378 4.702 4.340 -0.026 0.000 0.257 3 Q C -1.040 174.989 176.000 0.048 0.000 0.928 3 Q CA -0.313 55.511 55.803 0.035 0.000 0.932 3 Q CB 2.248 31.005 28.738 0.032 0.000 1.221 3 Q HN 0.649 nan 8.270 nan 0.000 0.434 4 L N 2.866 124.120 121.223 0.052 0.000 2.294 4 L HA 0.369 4.694 4.340 -0.026 0.000 0.283 4 L C -0.424 176.487 176.870 0.069 0.000 1.015 4 L CA -0.297 54.573 54.840 0.051 0.000 0.831 4 L CB 1.599 43.669 42.059 0.019 0.000 1.217 4 L HN 0.483 nan 8.230 nan 0.000 0.420 5 T N 3.017 117.618 114.554 0.078 0.000 2.756 5 T HA 0.338 4.672 4.350 -0.026 0.000 0.290 5 T C -0.180 174.583 174.700 0.106 0.000 0.985 5 T CA -0.464 61.688 62.100 0.086 0.000 0.955 5 T CB 1.518 70.432 68.868 0.076 0.000 0.930 5 T HN 0.470 nan 8.240 nan 0.000 0.451 6 Q N 2.060 121.929 119.800 0.115 0.000 2.230 6 Q HA 0.643 4.967 4.340 -0.026 0.000 0.253 6 Q C -0.375 175.701 176.000 0.128 0.000 0.919 6 Q CA -0.639 55.252 55.803 0.147 0.000 0.908 6 Q CB 1.456 30.290 28.738 0.160 0.000 1.245 6 Q HN 0.860 nan 8.270 nan 0.000 0.437 7 S N 1.533 117.316 115.700 0.139 0.000 2.537 7 S HA 0.610 5.064 4.470 -0.026 0.000 0.271 7 S C -2.930 171.725 174.600 0.092 0.000 1.148 7 S CA -1.344 56.916 58.200 0.100 0.000 0.868 7 S CB 1.977 65.225 63.200 0.081 0.000 1.115 7 S HN 0.353 nan 8.310 nan 0.000 0.461 8 P HA 0.231 nan 4.420 nan 0.000 0.274 8 P C 0.951 178.292 177.300 0.068 0.000 1.237 8 P CA -0.406 62.729 63.100 0.058 0.000 0.793 8 P CB 1.055 32.782 31.700 0.045 0.000 0.977 9 S N 0.047 115.783 115.700 0.060 0.000 2.428 9 S HA -0.001 4.453 4.470 -0.026 0.000 0.230 9 S C 0.966 175.600 174.600 0.057 0.000 1.014 9 S CA 0.491 58.727 58.200 0.060 0.000 0.957 9 S CB -0.408 62.823 63.200 0.053 0.000 0.784 9 S HN 0.625 nan 8.310 nan 0.000 0.499 10 S N -0.151 115.582 115.700 0.054 0.000 2.541 10 S HA 0.732 5.187 4.470 -0.026 0.000 0.280 10 S C -1.258 173.384 174.600 0.071 0.000 1.112 10 S CA -0.883 57.354 58.200 0.062 0.000 0.925 10 S CB 1.638 64.861 63.200 0.038 0.000 1.067 10 S HN 0.538 nan 8.310 nan 0.000 0.479 11 L N 3.023 124.307 121.223 0.102 0.000 2.455 11 L HA 0.746 5.070 4.340 -0.026 0.000 0.264 11 L C -0.941 176.030 176.870 0.169 0.000 0.968 11 L CA -0.235 54.669 54.840 0.106 0.000 0.827 11 L CB 2.156 44.261 42.059 0.076 0.000 1.317 11 L HN 0.715 nan 8.230 nan 0.000 0.407 12 S N 3.264 119.069 115.700 0.176 0.000 2.449 12 S HA 0.946 5.400 4.470 -0.026 0.000 0.310 12 S C -0.598 174.138 174.600 0.227 0.000 1.096 12 S CA 0.263 58.617 58.200 0.257 0.000 1.095 12 S CB 1.329 64.709 63.200 0.299 0.000 1.007 12 S HN 0.950 nan 8.310 nan 0.000 0.474 13 A N 3.518 126.519 122.820 0.303 0.000 2.567 13 A HA 0.892 5.196 4.320 -0.026 0.000 0.289 13 A C -0.853 176.949 177.584 0.364 0.000 1.177 13 A CA -0.746 51.445 52.037 0.257 0.000 0.694 13 A CB 1.363 20.458 19.000 0.158 0.000 1.292 13 A HN 0.731 nan 8.150 nan 0.000 0.425 14 S N -0.852 115.003 115.700 0.258 0.000 2.600 14 S HA 0.604 5.058 4.470 -0.026 0.000 0.300 14 S C -0.350 174.396 174.600 0.244 0.000 1.087 14 S CA -0.604 57.759 58.200 0.272 0.000 0.965 14 S CB 1.641 64.910 63.200 0.115 0.000 1.089 14 S HN 0.853 nan 8.310 nan 0.000 0.496 15 V N 1.929 122.003 119.914 0.266 0.000 2.694 15 V HA 0.359 4.464 4.120 -0.026 0.000 0.306 15 V C 1.502 177.627 176.094 0.051 0.000 1.054 15 V CA 1.577 63.965 62.300 0.146 0.000 1.161 15 V CB -0.076 31.834 31.823 0.146 0.000 0.916 15 V HN 1.357 nan 8.190 nan 0.000 0.490 16 G N 3.306 112.103 108.800 -0.006 0.000 2.175 16 G HA2 -0.187 3.757 3.960 -0.026 0.000 0.244 16 G HA3 -0.187 3.757 3.960 -0.026 0.000 0.244 16 G C -0.060 174.818 174.900 -0.037 0.000 0.982 16 G CA 0.092 45.177 45.100 -0.025 0.000 0.641 16 G HN 0.684 nan 8.290 nan 0.000 0.527 17 D N -0.083 120.295 120.400 -0.036 0.000 2.344 17 D HA 0.506 5.131 4.640 -0.026 0.000 0.244 17 D C 0.722 176.970 176.300 -0.086 0.000 1.134 17 D CA -0.172 53.802 54.000 -0.043 0.000 0.930 17 D CB 0.695 41.486 40.800 -0.016 0.000 1.175 17 D HN 0.385 nan 8.370 nan 0.000 0.437 18 R N 1.954 122.406 120.500 -0.080 0.000 2.310 18 R HA 0.506 4.831 4.340 -0.026 0.000 0.324 18 R C -0.783 175.456 176.300 -0.103 0.000 0.955 18 R CA -0.531 55.506 56.100 -0.105 0.000 0.830 18 R CB 0.201 30.449 30.300 -0.087 0.000 1.154 18 R HN 0.568 nan 8.270 nan 0.000 0.458 19 I N -0.061 120.425 120.570 -0.140 0.000 2.785 19 I HA 0.597 4.751 4.170 -0.026 0.000 0.302 19 I C -1.172 174.846 176.117 -0.165 0.000 1.069 19 I CA -0.722 60.498 61.300 -0.133 0.000 1.045 19 I CB 2.864 40.780 38.000 -0.139 0.000 1.236 19 I HN 0.348 nan 8.210 nan 0.000 0.429 20 T N 6.400 120.873 114.554 -0.135 0.000 2.881 20 T HA 0.606 4.940 4.350 -0.026 0.000 0.291 20 T C -0.309 174.318 174.700 -0.123 0.000 0.990 20 T CA -0.433 61.578 62.100 -0.148 0.000 0.976 20 T CB 1.309 70.115 68.868 -0.103 0.000 0.970 20 T HN 0.651 nan 8.240 nan 0.000 0.438 21 I N 0.714 121.181 120.570 -0.171 0.000 2.693 21 I HA 0.898 5.052 4.170 -0.026 0.000 0.303 21 I C 0.013 176.149 176.117 0.032 0.000 1.025 21 I CA -0.860 60.396 61.300 -0.074 0.000 1.086 21 I CB 2.344 40.289 38.000 -0.091 0.000 1.268 21 I HN 0.623 nan 8.210 nan 0.000 0.440 22 T N 1.637 116.298 114.554 0.178 0.000 2.924 22 T HA 0.621 4.955 4.350 -0.026 0.000 0.291 22 T C -0.891 174.051 174.700 0.404 0.000 1.045 22 T CA -0.727 61.553 62.100 0.301 0.000 1.015 22 T CB 1.607 70.581 68.868 0.176 0.000 1.103 22 T HN 0.951 nan 8.240 nan 0.000 0.496 23 c N 3.697 122.547 118.600 0.416 0.000 2.516 23 c HA 0.827 5.381 4.570 -0.026 0.000 0.338 23 c C -0.662 173.585 174.090 0.262 0.000 1.132 23 c CA -0.607 55.871 56.329 0.250 0.000 1.310 23 c CB 0.226 42.741 42.510 0.007 0.000 1.898 23 c HN 1.302 nan 8.230 nan 0.000 0.452 24 R N 4.855 125.466 120.500 0.186 0.000 2.686 24 R HA 0.853 5.177 4.340 -0.026 0.000 0.283 24 R C -0.936 175.453 176.300 0.148 0.000 0.978 24 R CA -0.285 55.934 56.100 0.197 0.000 0.897 24 R CB 1.749 32.131 30.300 0.137 0.000 1.192 24 R HN 0.821 nan 8.270 nan 0.000 0.457 25 A N 1.533 124.460 122.820 0.178 0.000 2.303 25 A HA 0.354 4.658 4.320 -0.026 0.000 0.317 25 A C 0.950 178.596 177.584 0.102 0.000 1.149 25 A CA -0.399 51.718 52.037 0.132 0.000 0.822 25 A CB 1.326 20.427 19.000 0.168 0.000 1.131 25 A HN 0.960 nan 8.150 nan 0.000 0.493 26 S N 0.876 116.618 115.700 0.070 0.000 2.453 26 S HA 0.005 4.459 4.470 -0.026 0.000 0.231 26 S C 0.666 175.291 174.600 0.043 0.000 1.005 26 S CA 0.884 59.111 58.200 0.044 0.000 0.949 26 S CB -0.140 63.071 63.200 0.019 0.000 0.774 26 S HN 0.740 nan 8.310 nan 0.000 0.510 27 Q N -0.318 119.523 119.800 0.069 0.000 2.451 27 Q HA 0.595 4.919 4.340 -0.026 0.000 0.281 27 Q C -0.479 175.642 176.000 0.200 0.000 1.099 27 Q CA -0.779 55.082 55.803 0.097 0.000 0.806 27 Q CB 2.085 30.826 28.738 0.005 0.000 1.419 27 Q HN 0.425 nan 8.270 nan 0.000 0.427 28 G N -0.036 108.886 108.800 0.203 0.000 2.365 28 G HA2 0.289 4.233 3.960 -0.026 0.000 0.249 28 G HA3 0.289 4.233 3.960 -0.026 0.000 0.249 28 G C 0.464 175.458 174.900 0.157 0.000 1.288 28 G CA -0.212 44.984 45.100 0.161 0.000 0.887 28 G HN 0.448 nan 8.290 nan 0.000 0.524 29 V N 0.726 120.668 119.914 0.046 0.000 3.085 29 V HA 0.314 4.419 4.120 -0.026 0.000 0.345 29 V C 1.252 177.069 176.094 -0.462 0.000 1.397 29 V CA 0.843 62.999 62.300 -0.241 0.000 1.165 29 V CB -1.384 30.424 31.823 -0.026 0.000 1.153 29 V HN 1.556 nan 8.190 nan 0.000 0.495 30 T N -0.367 114.001 114.554 -0.311 0.000 13.962 30 T HA -0.400 3.934 4.350 -0.026 0.000 0.419 30 T C 1.192 175.912 174.700 0.034 0.000 1.441 30 T CA 2.769 64.756 62.100 -0.188 0.000 2.338 30 T CB -2.362 66.307 68.868 -0.331 0.000 2.769 30 T HN 1.959 nan 8.240 nan 0.000 0.367 31 S N 1.209 116.902 115.700 -0.012 0.000 2.629 31 S HA 0.674 5.129 4.470 -0.026 0.000 0.236 31 S C 1.044 175.619 174.600 -0.041 0.000 1.010 31 S CA 0.463 58.707 58.200 0.073 0.000 0.981 31 S CB 0.432 63.662 63.200 0.050 0.000 0.919 31 S HN 1.621 nan 8.310 nan 0.000 0.514 32 A N 1.797 124.544 122.820 -0.121 0.000 3.048 32 A HA 0.628 4.933 4.320 -0.026 0.000 0.264 32 A C -0.256 177.146 177.584 -0.303 0.000 1.796 32 A CA -0.252 51.686 52.037 -0.166 0.000 1.445 32 A CB -0.847 18.080 19.000 -0.122 0.000 1.074 32 A HN 0.656 nan 8.150 nan 0.000 0.621 33 L N 0.957 121.957 121.223 -0.372 0.000 2.410 33 L HA 0.797 5.122 4.340 -0.026 0.000 0.270 33 L C -0.228 176.401 176.870 -0.402 0.000 0.983 33 L CA -0.127 54.377 54.840 -0.560 0.000 0.822 33 L CB 1.944 43.339 42.059 -1.107 0.000 1.285 33 L HN 0.381 nan 8.230 nan 0.000 0.409 34 A N 3.511 126.083 122.820 -0.413 0.000 2.356 34 A HA 0.806 5.110 4.320 -0.026 0.000 0.323 34 A C -2.032 175.269 177.584 -0.472 0.000 1.119 34 A CA -0.448 51.380 52.037 -0.348 0.000 0.790 34 A CB 0.859 19.665 19.000 -0.323 0.000 1.273 34 A HN 0.739 nan 8.150 nan 0.000 0.452 35 W N 0.193 121.292 121.300 -0.335 0.000 2.702 35 W HA 0.665 5.312 4.660 -0.021 0.000 0.331 35 W C -1.262 175.069 176.519 -0.314 0.000 1.049 35 W CA 0.100 57.354 57.345 -0.152 0.000 1.230 35 W CB 1.683 31.127 29.460 -0.025 0.000 1.408 35 W HN 0.623 nan 8.180 nan 0.000 0.492 36 Y N 1.187 121.749 120.300 0.438 0.000 2.545 36 Y HA 0.574 5.111 4.550 -0.022 0.000 0.348 36 Y C -0.097 175.933 175.900 0.217 0.000 1.002 36 Y CA -1.749 56.515 58.100 0.274 0.000 1.039 36 Y CB 1.874 40.477 38.460 0.238 0.000 1.271 36 Y HN 0.271 nan 8.280 nan 0.000 0.467 37 R N 1.984 122.583 120.500 0.166 0.000 2.514 37 R HA 0.488 4.813 4.340 -0.026 0.000 0.301 37 R C -1.447 174.807 176.300 -0.076 0.000 0.962 37 R CA -0.645 55.324 56.100 -0.220 0.000 0.882 37 R CB 1.512 31.631 30.300 -0.303 0.000 1.143 37 R HN 0.900 nan 8.270 nan 0.000 0.452 38 Q N 4.032 123.763 119.800 -0.114 0.000 2.290 38 Q HA 0.295 4.620 4.340 -0.026 0.000 0.269 38 Q C -1.327 174.662 176.000 -0.019 0.000 1.016 38 Q CA -0.760 55.045 55.803 0.003 0.000 0.754 38 Q CB 1.637 30.448 28.738 0.122 0.000 1.247 38 Q HN 0.522 nan 8.270 nan 0.000 0.451 39 K N 4.203 124.602 120.400 -0.002 0.000 2.118 39 K HA 0.445 4.750 4.320 -0.026 0.000 0.267 39 K C -2.364 174.258 176.600 0.037 0.000 0.991 39 K CA -1.938 54.362 56.287 0.023 0.000 0.916 39 K CB 0.937 33.456 32.500 0.032 0.000 1.041 39 K HN 0.466 nan 8.250 nan 0.000 0.455 40 P HA -0.133 nan 4.420 nan 0.000 0.260 40 P C 0.633 177.953 177.300 0.034 0.000 1.172 40 P CA 0.971 64.101 63.100 0.049 0.000 0.760 40 P CB 0.336 32.072 31.700 0.060 0.000 0.773 41 G N 1.964 110.778 108.800 0.025 0.000 2.179 41 G HA2 -0.213 3.731 3.960 -0.026 0.000 0.260 41 G HA3 -0.213 3.731 3.960 -0.026 0.000 0.260 41 G C 0.208 175.113 174.900 0.008 0.000 0.977 41 G CA 0.210 45.319 45.100 0.015 0.000 0.641 41 G HN 0.649 nan 8.290 nan 0.000 0.533 42 S N 1.579 117.284 115.700 0.009 0.000 2.600 42 S HA 0.777 5.231 4.470 -0.026 0.000 0.300 42 S C -2.298 172.296 174.600 -0.009 0.000 1.087 42 S CA -0.843 57.358 58.200 0.003 0.000 0.965 42 S CB 2.966 66.172 63.200 0.011 0.000 1.089 42 S HN 0.318 nan 8.310 nan 0.000 0.496 43 P HA 0.370 nan 4.420 nan 0.000 0.276 43 P C -2.838 174.446 177.300 -0.026 0.000 1.252 43 P CA -1.540 61.536 63.100 -0.039 0.000 0.802 43 P CB -0.824 30.855 31.700 -0.036 0.000 1.035 44 P HA 0.123 nan 4.420 nan 0.000 0.268 44 P C -0.569 176.787 177.300 0.093 0.000 1.208 44 P CA 0.347 63.439 63.100 -0.014 0.000 0.777 44 P CB 0.291 31.859 31.700 -0.220 0.000 0.875 45 Q N 1.961 121.883 119.800 0.202 0.000 2.292 45 Q HA 0.412 4.736 4.340 -0.026 0.000 0.270 45 Q C -1.369 174.787 176.000 0.260 0.000 1.024 45 Q CA -1.014 54.902 55.803 0.189 0.000 0.768 45 Q CB 0.971 29.750 28.738 0.069 0.000 1.250 45 Q HN 0.226 nan 8.270 nan 0.000 0.447 46 L N 4.965 126.332 121.223 0.240 0.000 2.499 46 L HA 0.088 4.412 4.340 -0.026 0.000 0.273 46 L C -0.657 176.182 176.870 -0.052 0.000 1.195 46 L CA 0.957 55.803 54.840 0.010 0.000 0.882 46 L CB 0.424 42.500 42.059 0.029 0.000 1.133 46 L HN 0.979 nan 8.230 nan 0.000 0.483 47 L N 5.031 126.186 121.223 -0.113 0.000 2.588 47 L HA 0.333 4.657 4.340 -0.026 0.000 0.194 47 L C -0.079 176.772 176.870 -0.032 0.000 1.070 47 L CA -0.160 54.602 54.840 -0.130 0.000 0.852 47 L CB 0.051 41.980 42.059 -0.217 0.000 1.199 47 L HN 0.403 nan 8.230 nan 0.000 0.486 48 I N 0.395 120.969 120.570 0.007 0.000 2.465 48 I HA 0.284 4.438 4.170 -0.026 0.000 0.291 48 I C -1.094 175.038 176.117 0.025 0.000 1.014 48 I CA -0.627 60.691 61.300 0.030 0.000 1.093 48 I CB 1.569 39.657 38.000 0.146 0.000 1.267 48 I HN 0.053 nan 8.210 nan 0.000 0.431 49 Y N 1.938 122.217 120.300 -0.034 0.000 2.485 49 Y HA 0.580 5.121 4.550 -0.015 0.000 0.345 49 Y C 0.277 176.156 175.900 -0.035 0.000 0.998 49 Y CA -1.454 56.603 58.100 -0.071 0.000 1.059 49 Y CB 1.044 39.464 38.460 -0.065 0.000 1.234 49 Y HN 0.701 nan 8.280 nan 0.000 0.461 50 D N 2.099 122.545 120.400 0.078 0.000 2.772 50 D HA -0.256 4.368 4.640 -0.026 0.000 0.233 50 D C 0.981 177.266 176.300 -0.026 0.000 1.143 50 D CA 1.932 55.944 54.000 0.019 0.000 0.700 50 D CB -1.109 39.751 40.800 0.099 0.000 1.076 50 D HN 1.706 nan 8.370 nan 0.000 0.430 51 A N -1.542 121.272 122.820 -0.011 0.000 3.275 51 A HA -0.353 3.952 4.320 -0.026 0.000 0.241 51 A C 1.738 179.404 177.584 0.136 0.000 0.607 51 A CA 2.862 54.975 52.037 0.127 0.000 1.181 51 A CB -2.114 17.046 19.000 0.266 0.000 1.304 51 A HN 1.530 nan 8.150 nan 0.000 0.682 52 S N -2.006 113.692 115.700 -0.004 0.000 2.817 52 S HA 0.536 4.990 4.470 -0.026 0.000 0.262 52 S C 0.220 174.726 174.600 -0.157 0.000 1.051 52 S CA 0.901 59.078 58.200 -0.038 0.000 1.185 52 S CB 0.216 63.409 63.200 -0.012 0.000 1.152 52 S HN 1.021 nan 8.310 nan 0.000 0.653 53 S N 2.508 117.991 115.700 -0.363 0.000 2.465 53 S HA 0.422 4.877 4.470 -0.026 0.000 0.279 53 S C -0.244 174.036 174.600 -0.534 0.000 1.201 53 S CA -0.589 57.260 58.200 -0.586 0.000 1.053 53 S CB 0.774 63.269 63.200 -1.176 0.000 0.953 53 S HN 0.538 nan 8.310 nan 0.000 0.488 54 L N 3.452 124.544 121.223 -0.217 0.000 2.418 54 L HA 0.176 4.500 4.340 -0.026 0.000 0.274 54 L C 0.560 177.470 176.870 0.067 0.000 1.135 54 L CA -0.297 54.512 54.840 -0.052 0.000 0.870 54 L CB 0.552 42.617 42.059 0.011 0.000 1.154 54 L HN 0.607 nan 8.230 nan 0.000 0.462 55 E N 3.815 124.105 120.200 0.151 0.000 2.376 55 E HA -0.021 4.313 4.350 -0.026 0.000 0.266 55 E C -0.109 176.583 176.600 0.153 0.000 1.009 55 E CA 0.124 56.687 56.400 0.272 0.000 0.902 55 E CB 0.935 30.745 29.700 0.184 0.000 0.972 55 E HN 0.503 nan 8.360 nan 0.000 0.439 56 S N 3.481 119.267 115.700 0.144 0.000 2.593 56 S HA 0.276 4.730 4.470 -0.026 0.000 0.300 56 S C 1.184 175.822 174.600 0.063 0.000 1.267 56 S CA 1.125 59.377 58.200 0.087 0.000 1.065 56 S CB -0.490 62.747 63.200 0.061 0.000 0.807 56 S HN 1.100 nan 8.310 nan 0.000 0.499 57 G N 2.999 111.834 108.800 0.059 0.000 2.258 57 G HA2 -0.238 3.707 3.960 -0.026 0.000 0.233 57 G HA3 -0.238 3.707 3.960 -0.026 0.000 0.233 57 G C 0.133 175.069 174.900 0.060 0.000 1.006 57 G CA -0.021 45.111 45.100 0.052 0.000 0.620 57 G HN 1.114 nan 8.290 nan 0.000 0.511 58 V N 3.001 122.953 119.914 0.063 0.000 2.614 58 V HA 0.417 4.521 4.120 -0.026 0.000 0.291 58 V C -1.168 175.016 176.094 0.151 0.000 1.049 58 V CA -1.051 61.291 62.300 0.070 0.000 1.038 58 V CB 1.059 32.889 31.823 0.012 0.000 0.980 58 V HN 0.186 nan 8.190 nan 0.000 0.481 59 P HA 0.014 nan 4.420 nan 0.000 0.266 59 P C 0.842 178.280 177.300 0.230 0.000 1.193 59 P CA 0.200 63.447 63.100 0.246 0.000 0.770 59 P CB 0.452 32.345 31.700 0.321 0.000 0.836 60 S N 3.041 118.799 115.700 0.097 0.000 2.507 60 S HA -0.164 4.290 4.470 -0.026 0.000 0.235 60 S C 1.509 176.099 174.600 -0.018 0.000 0.988 60 S CA 0.440 58.668 58.200 0.047 0.000 0.944 60 S CB -0.661 62.547 63.200 0.015 0.000 0.762 60 S HN 0.541 nan 8.310 nan 0.000 0.526 61 R N -0.011 120.423 120.500 -0.110 0.000 2.189 61 R HA 0.100 4.424 4.340 -0.026 0.000 0.223 61 R C -0.306 175.766 176.300 -0.380 0.000 1.092 61 R CA 0.426 56.353 56.100 -0.287 0.000 0.989 61 R CB -0.657 29.384 30.300 -0.433 0.000 0.876 61 R HN 0.434 nan 8.270 nan 0.000 0.457 62 F N 2.045 121.958 119.950 -0.062 0.000 2.396 62 F HA 0.292 4.802 4.527 -0.029 0.000 0.343 62 F C 0.499 176.240 175.800 -0.099 0.000 1.104 62 F CA -0.296 57.650 58.000 -0.089 0.000 1.161 62 F CB 1.572 40.542 39.000 -0.051 0.000 1.146 62 F HN 0.089 nan 8.300 nan 0.000 0.522 63 S N 1.230 116.949 115.700 0.031 0.000 2.550 63 S HA 0.906 5.360 4.470 -0.026 0.000 0.270 63 S C -0.811 173.732 174.600 -0.094 0.000 1.145 63 S CA -0.818 57.364 58.200 -0.029 0.000 0.852 63 S CB 1.695 64.864 63.200 -0.053 0.000 1.119 63 S HN 0.982 nan 8.310 nan 0.000 0.465 64 G N 0.286 109.051 108.800 -0.059 0.000 2.612 64 G HA2 0.792 4.736 3.960 -0.026 0.000 0.298 64 G HA3 0.792 4.736 3.960 -0.026 0.000 0.298 64 G C -0.832 174.093 174.900 0.042 0.000 1.336 64 G CA -0.388 44.694 45.100 -0.029 0.000 0.953 64 G HN 1.704 nan 8.290 nan 0.000 0.482 65 S N -0.982 114.778 115.700 0.100 0.000 2.625 65 S HA 0.960 5.414 4.470 -0.026 0.000 0.271 65 S C -0.117 174.549 174.600 0.110 0.000 1.161 65 S CA 0.051 58.296 58.200 0.076 0.000 0.820 65 S CB 1.671 64.875 63.200 0.007 0.000 1.137 65 S HN 2.699 nan 8.310 nan 0.000 0.470 66 G N -0.257 108.535 108.800 -0.013 0.000 2.392 66 G HA2 0.444 4.389 3.960 -0.026 0.000 0.677 66 G HA3 0.444 4.389 3.960 -0.026 0.000 0.677 66 G C -0.655 174.027 174.900 -0.362 0.000 1.334 66 G CA -0.099 44.838 45.100 -0.271 0.000 0.961 66 G HN 1.915 nan 8.290 nan 0.000 0.616 67 S N -1.087 114.167 115.700 -0.742 0.000 2.586 67 S HA 0.790 5.244 4.470 -0.026 0.000 0.277 67 S C 0.921 175.272 174.600 -0.415 0.000 1.131 67 S CA 1.394 59.370 58.200 -0.373 0.000 0.848 67 S CB 0.908 64.040 63.200 -0.113 0.000 1.091 67 S HN 3.041 nan 8.310 nan 0.000 0.453 68 G N 2.498 111.261 108.800 -0.062 0.000 3.031 68 G HA2 -0.325 3.620 3.960 -0.026 0.000 0.289 68 G HA3 -0.325 3.620 3.960 -0.026 0.000 0.289 68 G C 0.906 175.855 174.900 0.083 0.000 1.393 68 G CA 1.354 46.442 45.100 -0.019 0.000 1.010 68 G HN 2.011 nan 8.290 nan 0.000 0.579 69 T N -1.569 112.959 114.554 -0.044 0.000 3.003 69 T HA 0.553 4.887 4.350 -0.026 0.000 0.261 69 T C 0.379 175.081 174.700 0.004 0.000 1.003 69 T CA 1.304 63.452 62.100 0.079 0.000 0.917 69 T CB 1.092 69.992 68.868 0.053 0.000 1.084 69 T HN 0.694 nan 8.240 nan 0.000 0.522 70 E N 0.535 120.521 120.200 -0.357 0.000 2.176 70 E HA 0.636 4.971 4.350 -0.026 0.000 0.267 70 E C -1.737 174.435 176.600 -0.714 0.000 0.893 70 E CA -0.939 55.276 56.400 -0.309 0.000 0.761 70 E CB 0.864 30.446 29.700 -0.197 0.000 1.133 70 E HN 0.313 nan 8.360 nan 0.000 0.409 71 F N 1.435 121.456 119.950 0.119 0.000 2.601 71 F HA 0.579 5.090 4.527 -0.028 0.000 0.309 71 F C -0.063 175.926 175.800 0.316 0.000 1.089 71 F CA -0.732 57.393 58.000 0.208 0.000 0.940 71 F CB 2.410 41.544 39.000 0.224 0.000 1.273 71 F HN 0.370 nan 8.300 nan 0.000 0.450 72 T N 0.742 115.548 114.554 0.420 0.000 2.903 72 T HA 0.739 5.073 4.350 -0.026 0.000 0.299 72 T C -1.781 172.838 174.700 -0.135 0.000 1.093 72 T CA -0.821 61.381 62.100 0.171 0.000 1.002 72 T CB 2.092 70.976 68.868 0.027 0.000 1.127 72 T HN 0.731 nan 8.240 nan 0.000 0.488 73 L N 1.806 122.678 121.223 -0.585 0.000 2.381 73 L HA 0.647 4.972 4.340 -0.026 0.000 0.274 73 L C -1.174 175.402 176.870 -0.490 0.000 0.988 73 L CA -0.353 53.956 54.840 -0.885 0.000 0.824 73 L CB 1.943 42.885 42.059 -1.860 0.000 1.263 73 L HN 0.990 nan 8.230 nan 0.000 0.410 74 T N 5.898 120.260 114.554 -0.320 0.000 2.841 74 T HA 0.584 4.918 4.350 -0.026 0.000 0.283 74 T C -0.139 174.412 174.700 -0.247 0.000 1.000 74 T CA -0.292 61.660 62.100 -0.247 0.000 0.977 74 T CB 1.768 70.531 68.868 -0.175 0.000 0.979 74 T HN 0.418 nan 8.240 nan 0.000 0.446 75 I N 3.053 123.450 120.570 -0.287 0.000 2.405 75 I HA 0.168 4.323 4.170 -0.026 0.000 0.280 75 I C 1.691 177.628 176.117 -0.300 0.000 1.027 75 I CA -0.552 60.516 61.300 -0.386 0.000 1.161 75 I CB 1.560 39.301 38.000 -0.432 0.000 1.300 75 I HN 0.800 nan 8.210 nan 0.000 0.463 76 S N 2.966 118.502 115.700 -0.273 0.000 2.392 76 S HA -0.173 4.281 4.470 -0.026 0.000 0.232 76 S C 1.022 175.517 174.600 -0.175 0.000 1.041 76 S CA 1.472 59.557 58.200 -0.192 0.000 1.026 76 S CB -0.134 62.967 63.200 -0.164 0.000 0.845 76 S HN 0.675 nan 8.310 nan 0.000 0.465 77 T N 0.957 115.383 114.554 -0.215 0.000 3.355 77 T HA 0.394 4.728 4.350 -0.026 0.000 0.324 77 T C -0.744 173.833 174.700 -0.205 0.000 0.932 77 T CA -0.695 61.304 62.100 -0.168 0.000 1.032 77 T CB 0.440 69.234 68.868 -0.124 0.000 1.027 77 T HN 0.356 nan 8.240 nan 0.000 0.456 78 L N 5.776 126.882 121.223 -0.196 0.000 2.540 78 L HA 0.343 4.668 4.340 -0.026 0.000 0.276 78 L C 0.807 177.576 176.870 -0.170 0.000 1.212 78 L CA 0.328 55.025 54.840 -0.238 0.000 0.893 78 L CB 0.287 42.186 42.059 -0.268 0.000 1.138 78 L HN 0.627 nan 8.230 nan 0.000 0.491 79 R N 4.316 124.713 120.500 -0.170 0.000 2.902 79 R HA 0.370 4.694 4.340 -0.026 0.000 0.258 79 R C -1.980 174.316 176.300 -0.006 0.000 1.071 79 R CA -1.901 54.169 56.100 -0.051 0.000 1.024 79 R CB 0.238 30.530 30.300 -0.014 0.000 1.184 79 R HN 0.302 nan 8.270 nan 0.000 0.492 80 P HA -0.213 nan 4.420 nan 0.000 0.216 80 P C 0.703 178.160 177.300 0.262 0.000 1.153 80 P CA 1.363 64.639 63.100 0.294 0.000 0.858 80 P CB 0.169 31.979 31.700 0.183 0.000 0.789 81 E N -0.812 119.479 120.200 0.152 0.000 2.515 81 E HA -0.133 4.201 4.350 -0.026 0.000 0.201 81 E C 0.539 177.227 176.600 0.147 0.000 1.071 81 E CA 0.905 57.391 56.400 0.144 0.000 0.880 81 E CB -0.873 28.900 29.700 0.122 0.000 0.828 81 E HN 0.357 nan 8.360 nan 0.000 0.540 82 D N 0.175 120.628 120.400 0.088 0.000 2.350 82 D HA 0.034 4.658 4.640 -0.026 0.000 0.213 82 D C -0.275 176.063 176.300 0.063 0.000 1.031 82 D CA 0.013 54.085 54.000 0.119 0.000 0.861 82 D CB -0.177 40.639 40.800 0.026 0.000 0.926 82 D HN 0.101 nan 8.370 nan 0.000 0.520 83 F N 1.629 121.690 119.950 0.185 0.000 2.512 83 F HA 0.388 4.902 4.527 -0.022 0.000 0.350 83 F C 0.920 176.804 175.800 0.141 0.000 1.212 83 F CA -0.259 57.843 58.000 0.171 0.000 1.099 83 F CB 0.086 39.154 39.000 0.113 0.000 1.238 83 F HN -0.154 nan 8.300 nan 0.000 0.600 84 A N 1.534 124.510 122.820 0.260 0.000 2.594 84 A HA 0.797 5.101 4.320 -0.026 0.000 0.307 84 A C -0.771 176.843 177.584 0.051 0.000 1.203 84 A CA -0.775 51.315 52.037 0.088 0.000 0.644 84 A CB 0.782 19.730 19.000 -0.087 0.000 1.349 84 A HN 0.201 nan 8.150 nan 0.000 0.510 85 T N 0.834 115.335 114.554 -0.088 0.000 2.797 85 T HA 0.635 4.969 4.350 -0.026 0.000 0.279 85 T C -1.516 173.015 174.700 -0.283 0.000 0.991 85 T CA 0.261 62.307 62.100 -0.089 0.000 0.979 85 T CB 0.384 69.209 68.868 -0.071 0.000 0.943 85 T HN 0.332 nan 8.240 nan 0.000 0.444 86 Y N 1.624 121.871 120.300 -0.088 0.000 2.387 86 Y HA 0.609 5.145 4.550 -0.023 0.000 0.336 86 Y C -0.448 175.419 175.900 -0.053 0.000 1.067 86 Y CA -1.006 57.142 58.100 0.080 0.000 1.114 86 Y CB 1.180 39.756 38.460 0.193 0.000 1.208 86 Y HN 0.585 nan 8.280 nan 0.000 0.458 87 Y N 0.811 121.411 120.300 0.501 0.000 2.512 87 Y HA 0.598 5.133 4.550 -0.026 0.000 0.348 87 Y C -0.236 175.856 175.900 0.320 0.000 0.990 87 Y CA -1.331 57.002 58.100 0.390 0.000 1.033 87 Y CB 1.699 40.352 38.460 0.323 0.000 1.259 87 Y HN 0.757 nan 8.280 nan 0.000 0.461 88 c N 0.898 119.578 118.600 0.132 0.000 2.562 88 c HA 0.866 5.421 4.570 -0.026 0.000 0.332 88 c C -0.823 173.166 174.090 -0.168 0.000 1.201 88 c CA -0.721 55.344 56.329 -0.439 0.000 1.803 88 c CB 1.437 43.287 42.510 -1.100 0.000 2.328 88 c HN 0.906 nan 8.230 nan 0.000 0.500 89 Q N 1.261 120.861 119.800 -0.333 0.000 2.309 89 Q HA 0.516 4.841 4.340 -0.026 0.000 0.273 89 Q C -1.613 174.118 176.000 -0.449 0.000 1.040 89 Q CA -0.108 55.412 55.803 -0.471 0.000 0.834 89 Q CB 2.213 30.527 28.738 -0.708 0.000 1.345 89 Q HN 0.936 nan 8.270 nan 0.000 0.414 90 Q N 2.509 122.072 119.800 -0.395 0.000 2.293 90 Q HA 0.510 4.834 4.340 -0.026 0.000 0.261 90 Q C -1.203 174.584 176.000 -0.355 0.000 0.960 90 Q CA -0.431 55.171 55.803 -0.334 0.000 0.882 90 Q CB 1.468 30.088 28.738 -0.198 0.000 1.275 90 Q HN 0.624 nan 8.270 nan 0.000 0.445 91 L N 2.000 122.971 121.223 -0.420 0.000 3.209 91 L HA 0.315 4.640 4.340 -0.026 0.000 0.279 91 L C 0.431 177.069 176.870 -0.388 0.000 1.301 91 L CA -0.010 54.399 54.840 -0.718 0.000 1.004 91 L CB -0.199 41.381 42.059 -0.798 0.000 1.402 91 L HN 0.917 nan 8.230 nan 0.000 0.577 92 H N -0.262 118.599 119.070 -0.348 0.000 2.476 92 H HA 0.317 4.859 4.556 -0.024 0.000 0.292 92 H C -0.090 174.909 175.328 -0.548 0.000 1.019 92 H CA 0.617 56.395 56.048 -0.451 0.000 1.330 92 H CB 0.445 29.894 29.762 -0.523 0.000 1.451 92 H HN 0.091 nan 8.280 nan 0.000 0.535 93 F N -0.768 119.100 119.950 -0.136 0.000 2.579 93 F HA 0.355 4.867 4.527 -0.026 0.000 0.324 93 F C -0.928 174.814 175.800 -0.098 0.000 1.058 93 F CA -1.074 56.833 58.000 -0.155 0.000 0.944 93 F CB 1.024 40.016 39.000 -0.013 0.000 1.245 93 F HN -0.136 nan 8.300 nan 0.000 0.477 94 Y N 2.254 122.693 120.300 0.233 0.000 2.323 94 Y HA 0.460 4.996 4.550 -0.024 0.000 0.331 94 Y C -1.756 174.187 175.900 0.073 0.000 1.092 94 Y CA -2.436 55.704 58.100 0.066 0.000 1.150 94 Y CB 0.314 38.757 38.460 -0.028 0.000 1.200 94 Y HN 0.297 nan 8.280 nan 0.000 0.472 95 P HA 0.178 nan 4.420 nan 0.000 0.276 95 P C -1.151 176.279 177.300 0.216 0.000 1.252 95 P CA -0.456 62.756 63.100 0.187 0.000 0.802 95 P CB 0.887 32.650 31.700 0.105 0.000 1.035 96 H N 0.038 119.180 119.070 0.120 0.000 2.944 96 H HA 0.189 4.730 4.556 -0.024 0.000 0.278 96 H C 0.220 175.499 175.328 -0.082 0.000 1.083 96 H CA -0.460 55.573 56.048 -0.024 0.000 1.479 96 H CB 0.232 29.959 29.762 -0.058 0.000 1.486 96 H HN 0.339 nan 8.280 nan 0.000 0.493 97 T N 3.315 117.877 114.554 0.014 0.000 2.882 97 T HA 0.260 4.594 4.350 -0.026 0.000 0.287 97 T C -0.097 174.491 174.700 -0.187 0.000 0.992 97 T CA -0.602 61.492 62.100 -0.010 0.000 1.076 97 T CB 0.925 69.817 68.868 0.039 0.000 0.961 97 T HN 0.210 nan 8.240 nan 0.000 0.490 98 F N 0.542 120.504 119.950 0.020 0.000 2.470 98 F HA 0.613 5.125 4.527 -0.026 0.000 0.329 98 F C 1.207 177.040 175.800 0.056 0.000 1.072 98 F CA -0.561 57.447 58.000 0.013 0.000 0.989 98 F CB 1.348 40.319 39.000 -0.048 0.000 1.193 98 F HN 0.804 nan 8.300 nan 0.000 0.481 99 G N 0.242 109.211 108.800 0.282 0.000 2.621 99 G HA2 0.375 4.319 3.960 -0.026 0.000 0.271 99 G HA3 0.375 4.319 3.960 -0.026 0.000 0.271 99 G C 0.956 176.049 174.900 0.322 0.000 1.236 99 G CA -0.276 44.958 45.100 0.222 0.000 0.958 99 G HN 0.906 nan 8.290 nan 0.000 0.512 100 G N -1.567 107.373 108.800 0.232 0.000 2.744 100 G HA2 0.470 4.414 3.960 -0.026 0.000 0.211 100 G HA3 0.470 4.414 3.960 -0.026 0.000 0.211 100 G C 0.981 176.019 174.900 0.231 0.000 1.143 100 G CA 0.972 46.211 45.100 0.233 0.000 0.788 100 G HN 1.958 nan 8.290 nan 0.000 0.534 101 G N -1.704 107.173 108.800 0.128 0.000 2.692 101 G HA2 0.095 4.040 3.960 -0.026 0.000 0.686 101 G HA3 0.095 4.040 3.960 -0.026 0.000 0.686 101 G C -0.558 174.273 174.900 -0.115 0.000 1.243 101 G CA -0.356 44.544 45.100 -0.333 0.000 0.782 101 G HN 0.558 nan 8.290 nan 0.000 0.625 102 T N 2.644 117.152 114.554 -0.077 0.000 2.812 102 T HA 0.606 4.940 4.350 -0.026 0.000 0.282 102 T C 0.222 174.987 174.700 0.109 0.000 0.990 102 T CA -0.681 61.463 62.100 0.073 0.000 0.960 102 T CB 1.386 70.345 68.868 0.153 0.000 0.948 102 T HN 0.564 nan 8.240 nan 0.000 0.438 103 R N 3.054 123.617 120.500 0.104 0.000 2.198 103 R HA 0.466 4.790 4.340 -0.026 0.000 0.339 103 R C -1.089 175.333 176.300 0.204 0.000 1.020 103 R CA -0.390 55.796 56.100 0.143 0.000 0.864 103 R CB 0.947 31.309 30.300 0.103 0.000 1.105 103 R HN 0.419 nan 8.270 nan 0.000 0.463 104 V N 5.197 125.282 119.914 0.286 0.000 2.347 104 V HA 0.185 4.289 4.120 -0.026 0.000 0.280 104 V C 0.187 176.572 176.094 0.486 0.000 1.021 104 V CA -0.820 61.673 62.300 0.321 0.000 0.847 104 V CB 1.332 33.314 31.823 0.265 0.000 0.990 104 V HN 0.710 nan 8.190 nan 0.000 0.444 105 D N 3.854 124.557 120.400 0.506 0.000 2.497 105 D HA 0.464 5.089 4.640 -0.026 0.000 0.243 105 D C -0.420 176.060 176.300 0.300 0.000 1.039 105 D CA -0.835 53.447 54.000 0.469 0.000 1.052 105 D CB 1.999 43.041 40.800 0.403 0.000 1.344 105 D HN 0.186 nan 8.370 nan 0.000 0.553 106 V N 0.725 120.440 119.914 -0.332 0.000 2.508 106 V HA 0.210 4.315 4.120 -0.026 0.000 0.281 106 V C 1.033 176.985 176.094 -0.238 0.000 1.041 106 V CA -0.472 61.448 62.300 -0.633 0.000 1.016 106 V CB 0.459 31.760 31.823 -0.869 0.000 0.984 106 V HN 0.473 nan 8.190 nan 0.000 0.478 107 R N 5.391 125.827 120.500 -0.107 0.000 2.441 107 R HA 0.609 4.934 4.340 -0.026 0.000 0.284 107 R C -0.020 176.090 176.300 -0.316 0.000 1.070 107 R CA -0.416 55.617 56.100 -0.112 0.000 1.047 107 R CB 0.689 31.031 30.300 0.069 0.000 1.016 107 R HN 0.965 nan 8.270 nan 0.000 0.477 108 R N -0.049 120.143 120.500 -0.512 0.000 2.747 108 R HA 0.278 4.603 4.340 -0.026 0.000 0.272 108 R C -1.091 175.093 176.300 -0.194 0.000 1.032 108 R CA -0.907 54.961 56.100 -0.386 0.000 0.896 108 R CB 0.461 30.455 30.300 -0.510 0.000 1.253 108 R HN 0.615 nan 8.270 nan 0.000 0.461 109 T N -0.759 113.758 114.554 -0.062 0.000 2.903 109 T HA 0.213 4.547 4.350 -0.026 0.000 0.314 109 T C 0.693 175.506 174.700 0.190 0.000 1.078 109 T CA -0.734 61.404 62.100 0.063 0.000 1.114 109 T CB 0.714 69.609 68.868 0.046 0.000 0.987 109 T HN 0.335 nan 8.240 nan 0.000 0.548 110 V N 1.906 121.968 119.914 0.248 0.000 2.694 110 V HA 0.422 4.527 4.120 -0.026 0.000 0.306 110 V C 0.764 177.023 176.094 0.275 0.000 1.054 110 V CA 0.230 62.724 62.300 0.324 0.000 1.161 110 V CB -0.059 31.888 31.823 0.206 0.000 0.916 110 V HN 1.246 nan 8.190 nan 0.000 0.490 111 A N 4.712 127.743 122.820 0.352 0.000 2.411 111 A HA 0.806 5.110 4.320 -0.026 0.000 0.285 111 A C 0.016 177.747 177.584 0.245 0.000 1.129 111 A CA -0.171 52.016 52.037 0.250 0.000 0.736 111 A CB 1.080 20.207 19.000 0.211 0.000 1.186 111 A HN 1.299 nan 8.150 nan 0.000 0.445 112 A N 4.427 127.352 122.820 0.175 0.000 2.407 112 A HA 0.679 4.983 4.320 -0.026 0.000 0.248 112 A C -2.127 175.465 177.584 0.013 0.000 1.082 112 A CA -1.112 50.981 52.037 0.093 0.000 0.785 112 A CB -0.283 18.777 19.000 0.099 0.000 1.020 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.195 nan 4.420 nan 0.000 0.275 113 P C -0.608 176.687 177.300 -0.008 0.000 1.228 113 P CA -0.177 62.920 63.100 -0.005 0.000 0.786 113 P CB 0.984 32.551 31.700 -0.221 0.000 0.927 114 S N 0.913 116.654 115.700 0.069 0.000 2.475 114 S HA 0.353 4.807 4.470 -0.026 0.000 0.281 114 S C 0.163 174.712 174.600 -0.085 0.000 1.198 114 S CA -0.579 57.605 58.200 -0.026 0.000 1.063 114 S CB 0.556 63.849 63.200 0.155 0.000 0.972 114 S HN 0.202 nan 8.310 nan 0.000 0.486 115 V N 4.322 124.024 119.914 -0.352 0.000 2.547 115 V HA 0.652 4.756 4.120 -0.026 0.000 0.299 115 V C -0.883 174.840 176.094 -0.618 0.000 1.040 115 V CA -0.618 61.510 62.300 -0.286 0.000 0.913 115 V CB 0.821 32.514 31.823 -0.217 0.000 0.992 115 V HN 0.761 nan 8.190 nan 0.000 0.449 116 F N 3.613 123.483 119.950 -0.132 0.000 2.601 116 F HA 0.673 5.184 4.527 -0.026 0.000 0.309 116 F C -0.347 175.205 175.800 -0.414 0.000 1.089 116 F CA -0.677 57.148 58.000 -0.292 0.000 0.940 116 F CB 1.947 40.722 39.000 -0.374 0.000 1.273 116 F HN 0.341 nan 8.300 nan 0.000 0.450 117 I N 2.294 122.690 120.570 -0.290 0.000 2.509 117 I HA 0.595 4.749 4.170 -0.026 0.000 0.293 117 I C -1.809 174.099 176.117 -0.348 0.000 1.020 117 I CA -0.739 60.471 61.300 -0.149 0.000 1.088 117 I CB 1.402 39.484 38.000 0.136 0.000 1.267 117 I HN 0.446 nan 8.210 nan 0.000 0.430 118 F N 8.180 128.260 119.950 0.216 0.000 2.427 118 F HA 0.526 5.037 4.527 -0.026 0.000 0.348 118 F C -2.091 173.682 175.800 -0.045 0.000 1.125 118 F CA -2.343 55.692 58.000 0.058 0.000 0.989 118 F CB 1.118 40.147 39.000 0.048 0.000 1.165 118 F HN 0.257 nan 8.300 nan 0.000 0.442 119 P HA 0.148 nan 4.420 nan 0.000 0.272 119 P C -2.594 174.573 177.300 -0.221 0.000 1.240 119 P CA -1.197 61.604 63.100 -0.498 0.000 0.791 119 P CB 0.308 31.379 31.700 -1.047 0.000 0.978 120 P HA 0.026 nan 4.420 nan 0.000 0.272 120 P C 0.031 177.211 177.300 -0.200 0.000 1.240 120 P CA 0.042 62.971 63.100 -0.284 0.000 0.791 120 P CB 0.328 31.716 31.700 -0.520 0.000 0.978 121 S N -0.406 115.208 115.700 -0.143 0.000 2.632 121 S HA 0.159 4.613 4.470 -0.026 0.000 0.271 121 S C 0.920 175.476 174.600 -0.074 0.000 1.260 121 S CA -0.531 57.613 58.200 -0.093 0.000 1.010 121 S CB 0.824 63.978 63.200 -0.076 0.000 0.965 121 S HN 0.403 nan 8.310 nan 0.000 0.534 122 D N 0.684 121.060 120.400 -0.040 0.000 2.117 122 D HA -0.142 4.482 4.640 -0.026 0.000 0.197 122 D C 1.715 178.003 176.300 -0.022 0.000 0.987 122 D CA 1.272 55.263 54.000 -0.016 0.000 0.829 122 D CB -0.076 40.723 40.800 -0.002 0.000 0.961 122 D HN 0.872 nan 8.370 nan 0.000 0.460 123 E N 0.652 120.834 120.200 -0.029 0.000 2.085 123 E HA -0.234 4.100 4.350 -0.026 0.000 0.194 123 E C 2.042 178.621 176.600 -0.034 0.000 0.994 123 E CA 1.029 57.412 56.400 -0.028 0.000 0.801 123 E CB 0.016 29.698 29.700 -0.031 0.000 0.743 123 E HN 0.285 nan 8.360 nan 0.000 0.453 124 Q N 0.395 120.164 119.800 -0.051 0.000 2.079 124 Q HA -0.146 4.179 4.340 -0.026 0.000 0.200 124 Q C 2.426 178.393 176.000 -0.054 0.000 0.974 124 Q CA 0.937 56.705 55.803 -0.059 0.000 0.840 124 Q CB -0.100 28.587 28.738 -0.085 0.000 0.898 124 Q HN 0.372 nan 8.270 nan 0.000 0.430 125 L N 1.316 122.506 121.223 -0.056 0.000 2.197 125 L HA -0.228 4.096 4.340 -0.026 0.000 0.215 125 L C 2.299 179.167 176.870 -0.003 0.000 1.095 125 L CA 1.667 56.489 54.840 -0.030 0.000 0.764 125 L CB -0.473 41.589 42.059 0.005 0.000 0.897 125 L HN 0.363 nan 8.230 nan 0.000 0.436 126 K N -0.848 119.548 120.400 -0.006 0.000 2.374 126 K HA 0.038 4.342 4.320 -0.026 0.000 0.196 126 K C 1.722 178.319 176.600 -0.005 0.000 1.023 126 K CA 0.910 57.198 56.287 0.001 0.000 1.103 126 K CB 0.133 32.635 32.500 0.003 0.000 0.848 126 K HN 0.233 nan 8.250 nan 0.000 0.528 127 S N 0.354 116.046 115.700 -0.014 0.000 2.481 127 S HA 0.086 4.541 4.470 -0.026 0.000 0.231 127 S C 1.505 176.099 174.600 -0.011 0.000 0.996 127 S CA 0.842 59.033 58.200 -0.015 0.000 0.942 127 S CB -0.349 62.836 63.200 -0.024 0.000 0.768 127 S HN 0.610 nan 8.310 nan 0.000 0.520 128 G N -0.075 108.721 108.800 -0.008 0.000 2.211 128 G HA2 -0.133 3.812 3.960 -0.026 0.000 0.201 128 G HA3 -0.133 3.812 3.960 -0.026 0.000 0.201 128 G C 0.203 175.102 174.900 -0.002 0.000 0.997 128 G CA 0.302 45.403 45.100 0.001 0.000 0.652 128 G HN 1.305 nan 8.290 nan 0.000 0.500 129 T N -1.622 112.919 114.554 -0.022 0.000 2.865 129 T HA 0.887 5.221 4.350 -0.026 0.000 0.294 129 T C -0.737 173.909 174.700 -0.089 0.000 1.119 129 T CA 0.529 62.607 62.100 -0.037 0.000 1.007 129 T CB 2.000 70.846 68.868 -0.038 0.000 1.225 129 T HN 1.839 nan 8.240 nan 0.000 0.515 130 A N 1.679 124.421 122.820 -0.131 0.000 2.335 130 A HA 0.714 5.019 4.320 -0.026 0.000 0.304 130 A C -0.344 177.095 177.584 -0.242 0.000 1.118 130 A CA -0.723 51.150 52.037 -0.274 0.000 0.757 130 A CB 1.406 20.098 19.000 -0.513 0.000 1.188 130 A HN 0.784 nan 8.150 nan 0.000 0.460 131 S N 1.049 116.615 115.700 -0.222 0.000 2.456 131 S HA 0.547 5.001 4.470 -0.026 0.000 0.316 131 S C -0.396 174.108 174.600 -0.161 0.000 1.089 131 S CA -0.547 57.552 58.200 -0.168 0.000 1.101 131 S CB 1.332 64.469 63.200 -0.104 0.000 0.995 131 S HN 1.451 nan 8.310 nan 0.000 0.468 132 V N 4.946 124.760 119.914 -0.166 0.000 2.448 132 V HA 0.874 4.979 4.120 -0.026 0.000 0.295 132 V C -0.353 175.805 176.094 0.106 0.000 1.025 132 V CA -0.571 61.719 62.300 -0.016 0.000 0.859 132 V CB 1.419 33.258 31.823 0.027 0.000 0.988 132 V HN 0.705 nan 8.190 nan 0.000 0.431 133 V N 6.089 126.229 119.914 0.377 0.000 2.715 133 V HA 0.780 4.885 4.120 -0.026 0.000 0.310 133 V C -0.483 176.024 176.094 0.688 0.000 1.054 133 V CA -0.394 62.231 62.300 0.542 0.000 0.928 133 V CB 1.434 33.473 31.823 0.361 0.000 1.007 133 V HN 1.233 nan 8.190 nan 0.000 0.437 134 c N 6.531 125.495 118.600 0.608 0.000 2.379 134 c HA 0.811 5.365 4.570 -0.026 0.000 0.323 134 c C -0.562 173.683 174.090 0.258 0.000 1.262 134 c CA -0.621 55.867 56.329 0.265 0.000 1.581 134 c CB 0.490 42.896 42.510 -0.173 0.000 2.221 134 c HN 1.109 nan 8.230 nan 0.000 0.497 135 L N 6.620 128.003 121.223 0.267 0.000 2.313 135 L HA 0.744 5.069 4.340 -0.026 0.000 0.283 135 L C -1.269 175.757 176.870 0.260 0.000 1.013 135 L CA -0.092 54.936 54.840 0.313 0.000 0.816 135 L CB 1.257 43.581 42.059 0.442 0.000 1.236 135 L HN 0.565 nan 8.230 nan 0.000 0.419 136 L N 5.271 126.630 121.223 0.228 0.000 2.295 136 L HA 0.497 4.822 4.340 -0.026 0.000 0.281 136 L C -0.384 176.716 176.870 0.384 0.000 1.018 136 L CA -0.043 54.914 54.840 0.195 0.000 0.841 136 L CB 0.840 42.907 42.059 0.013 0.000 1.218 136 L HN 0.636 nan 8.230 nan 0.000 0.424 137 N N 2.594 121.509 118.700 0.358 0.000 2.421 137 N HA 0.326 5.050 4.740 -0.026 0.000 0.285 137 N C -0.442 175.231 175.510 0.271 0.000 1.027 137 N CA -0.271 52.968 53.050 0.315 0.000 0.918 137 N CB 0.621 39.294 38.487 0.311 0.000 1.152 137 N HN 0.507 nan 8.380 nan 0.000 0.485 138 N N 1.749 120.533 118.700 0.141 0.000 2.642 138 N HA -0.239 4.485 4.740 -0.026 0.000 0.269 138 N C -1.274 174.294 175.510 0.097 0.000 1.073 138 N CA 0.439 53.510 53.050 0.035 0.000 0.748 138 N CB -1.221 37.295 38.487 0.049 0.000 0.894 138 N HN 0.398 nan 8.380 nan 0.000 0.548 139 F N -0.747 119.238 119.950 0.057 0.000 2.613 139 F HA 0.856 5.367 4.527 -0.026 0.000 0.342 139 F C -0.442 175.491 175.800 0.222 0.000 1.066 139 F CA -1.336 56.664 58.000 0.001 0.000 1.002 139 F CB 1.142 39.949 39.000 -0.321 0.000 1.319 139 F HN 0.050 nan 8.300 nan 0.000 0.495 140 Y N 1.387 121.911 120.300 0.374 0.000 2.465 140 Y HA 0.422 4.956 4.550 -0.027 0.000 0.323 140 Y C -3.013 173.192 175.900 0.508 0.000 1.191 140 Y CA -2.126 56.213 58.100 0.399 0.000 1.082 140 Y CB 2.087 40.664 38.460 0.195 0.000 1.334 140 Y HN 0.538 nan 8.280 nan 0.000 0.449 141 P HA 0.138 nan 4.420 nan 0.000 0.275 141 P C 0.208 177.522 177.300 0.022 0.000 1.270 141 P CA 0.007 62.638 63.100 -0.782 0.000 0.791 141 P CB 1.134 32.478 31.700 -0.593 0.000 1.089 142 R N -0.154 120.231 120.500 -0.191 0.000 2.091 142 R HA -0.132 4.192 4.340 -0.026 0.000 0.238 142 R C 0.192 176.556 176.300 0.106 0.000 1.136 142 R CA 1.263 57.198 56.100 -0.275 0.000 0.959 142 R CB -0.476 29.342 30.300 -0.803 0.000 0.856 142 R HN 0.501 nan 8.270 nan 0.000 0.437 143 E N 0.244 120.449 120.200 0.009 0.000 2.585 143 E HA 0.109 4.443 4.350 -0.026 0.000 0.252 143 E C -0.985 175.650 176.600 0.058 0.000 0.981 143 E CA 0.652 57.057 56.400 0.008 0.000 0.943 143 E CB 1.103 30.771 29.700 -0.055 0.000 0.923 143 E HN 0.380 nan 8.360 nan 0.000 0.486 144 A N 3.649 126.469 122.820 -0.000 0.000 2.549 144 A HA 0.642 4.946 4.320 -0.026 0.000 0.297 144 A C -1.033 176.495 177.584 -0.092 0.000 1.061 144 A CA -0.846 51.131 52.037 -0.101 0.000 0.690 144 A CB 1.718 20.468 19.000 -0.417 0.000 1.287 144 A HN 0.301 nan 8.150 nan 0.000 0.402 145 K N 1.574 121.909 120.400 -0.108 0.000 2.426 145 K HA 0.623 4.927 4.320 -0.026 0.000 0.254 145 K C -1.745 174.783 176.600 -0.121 0.000 0.936 145 K CA -0.334 55.901 56.287 -0.086 0.000 0.801 145 K CB 1.946 34.405 32.500 -0.067 0.000 1.139 145 K HN 0.506 nan 8.250 nan 0.000 0.424 146 V N 4.273 124.119 119.914 -0.113 0.000 2.495 146 V HA 0.374 4.478 4.120 -0.026 0.000 0.298 146 V C -0.548 175.442 176.094 -0.174 0.000 1.031 146 V CA -0.701 61.485 62.300 -0.190 0.000 0.871 146 V CB 1.772 33.470 31.823 -0.208 0.000 0.988 146 V HN 0.697 nan 8.190 nan 0.000 0.432 147 Q N 3.353 123.013 119.800 -0.234 0.000 2.310 147 Q HA 0.392 4.716 4.340 -0.026 0.000 0.270 147 Q C -1.619 174.277 176.000 -0.173 0.000 1.025 147 Q CA -0.449 55.277 55.803 -0.129 0.000 0.772 147 Q CB 2.541 31.236 28.738 -0.071 0.000 1.253 147 Q HN 0.725 nan 8.270 nan 0.000 0.450 148 W N 2.608 123.908 121.300 -0.001 0.000 2.365 148 W HA 0.416 5.061 4.660 -0.026 0.000 0.316 148 W C 0.062 176.561 176.519 -0.033 0.000 1.164 148 W CA -0.347 56.999 57.345 0.003 0.000 1.204 148 W CB 1.121 30.599 29.460 0.030 0.000 1.213 148 W HN 0.199 nan 8.180 nan 0.000 0.539 149 K N 2.227 122.763 120.400 0.226 0.000 2.468 149 K HA 0.620 4.924 4.320 -0.026 0.000 0.252 149 K C -1.549 175.018 176.600 -0.055 0.000 0.932 149 K CA -1.065 55.250 56.287 0.047 0.000 0.794 149 K CB 2.625 35.115 32.500 -0.016 0.000 1.241 149 K HN 0.129 nan 8.250 nan 0.000 0.428 150 V N 2.702 122.502 119.914 -0.191 0.000 2.443 150 V HA 0.131 4.235 4.120 -0.026 0.000 0.293 150 V C -0.531 175.334 176.094 -0.382 0.000 1.021 150 V CA -0.714 61.318 62.300 -0.447 0.000 0.848 150 V CB 1.356 32.862 31.823 -0.529 0.000 0.998 150 V HN 0.870 nan 8.190 nan 0.000 0.424 151 D N 3.976 124.170 120.400 -0.342 0.000 2.708 151 D HA -0.251 4.373 4.640 -0.026 0.000 0.236 151 D C 1.079 177.297 176.300 -0.136 0.000 1.146 151 D CA 1.443 55.329 54.000 -0.190 0.000 0.662 151 D CB -1.001 39.738 40.800 -0.101 0.000 1.059 151 D HN 1.007 nan 8.370 nan 0.000 0.428 152 N N -2.470 116.151 118.700 -0.133 0.000 2.863 152 N HA -0.300 4.425 4.740 -0.026 0.000 0.245 152 N C -0.028 175.435 175.510 -0.078 0.000 1.001 152 N CA 0.821 53.818 53.050 -0.089 0.000 0.901 152 N CB -0.544 37.905 38.487 -0.065 0.000 1.124 152 N HN 0.459 nan 8.380 nan 0.000 0.582 153 A N 1.071 123.828 122.820 -0.106 0.000 2.320 153 A HA 0.493 4.797 4.320 -0.026 0.000 0.287 153 A C 0.175 177.723 177.584 -0.060 0.000 1.181 153 A CA -0.361 51.625 52.037 -0.085 0.000 0.831 153 A CB 0.842 19.771 19.000 -0.118 0.000 1.102 153 A HN 0.328 nan 8.150 nan 0.000 0.513 154 L N 2.693 123.899 121.223 -0.029 0.000 2.462 154 L HA 0.177 4.501 4.340 -0.026 0.000 0.272 154 L C 0.084 176.963 176.870 0.014 0.000 1.166 154 L CA 0.533 55.374 54.840 0.002 0.000 0.880 154 L CB 0.407 42.469 42.059 0.004 0.000 1.142 154 L HN 0.664 nan 8.230 nan 0.000 0.473 155 Q N 3.605 123.440 119.800 0.058 0.000 2.259 155 Q HA 0.428 4.752 4.340 -0.026 0.000 0.249 155 Q C -0.628 175.417 176.000 0.075 0.000 0.914 155 Q CA -0.127 55.712 55.803 0.060 0.000 0.904 155 Q CB 1.631 30.426 28.738 0.095 0.000 1.213 155 Q HN 0.722 nan 8.270 nan 0.000 0.428 156 S N -0.458 115.269 115.700 0.045 0.000 2.536 156 S HA 0.576 5.031 4.470 -0.026 0.000 0.271 156 S C 0.378 174.998 174.600 0.033 0.000 1.134 156 S CA 0.375 58.603 58.200 0.047 0.000 0.897 156 S CB 1.109 64.330 63.200 0.034 0.000 1.094 156 S HN 0.872 nan 8.310 nan 0.000 0.473 157 G N 3.407 112.231 108.800 0.039 0.000 2.184 157 G HA2 -0.264 3.680 3.960 -0.026 0.000 0.264 157 G HA3 -0.264 3.680 3.960 -0.026 0.000 0.264 157 G C -0.059 174.850 174.900 0.016 0.000 0.975 157 G CA 0.717 45.834 45.100 0.028 0.000 0.642 157 G HN 1.362 nan 8.290 nan 0.000 0.536 158 N N -0.389 118.314 118.700 0.006 0.000 2.553 158 N HA 0.479 5.204 4.740 -0.026 0.000 0.298 158 N C -0.184 175.290 175.510 -0.060 0.000 1.596 158 N CA 0.395 53.430 53.050 -0.025 0.000 0.910 158 N CB 0.474 38.938 38.487 -0.039 0.000 1.336 158 N HN 0.956 nan 8.380 nan 0.000 0.497 159 S N -1.318 114.377 115.700 -0.008 0.000 2.550 159 S HA 0.605 5.060 4.470 -0.026 0.000 0.270 159 S C -1.273 173.372 174.600 0.076 0.000 1.145 159 S CA -0.747 57.458 58.200 0.009 0.000 0.852 159 S CB 2.347 65.601 63.200 0.090 0.000 1.119 159 S HN 0.175 nan 8.310 nan 0.000 0.465 160 Q N 0.407 120.264 119.800 0.095 0.000 2.456 160 Q HA 0.668 4.992 4.340 -0.026 0.000 0.283 160 Q C -1.549 174.532 176.000 0.135 0.000 1.084 160 Q CA -0.809 55.051 55.803 0.096 0.000 0.801 160 Q CB 2.687 31.461 28.738 0.061 0.000 1.434 160 Q HN 0.893 nan 8.270 nan 0.000 0.419 161 E N -0.347 119.926 120.200 0.121 0.000 2.390 161 E HA 0.612 4.947 4.350 -0.026 0.000 0.280 161 E C -1.678 174.988 176.600 0.110 0.000 0.992 161 E CA -0.720 55.762 56.400 0.137 0.000 0.790 161 E CB 1.810 31.603 29.700 0.155 0.000 1.248 161 E HN 0.555 nan 8.360 nan 0.000 0.447 162 S N 0.576 116.345 115.700 0.115 0.000 2.595 162 S HA 0.767 5.221 4.470 -0.026 0.000 0.281 162 S C -0.803 173.871 174.600 0.123 0.000 1.117 162 S CA -0.689 57.572 58.200 0.102 0.000 0.873 162 S CB 1.668 64.918 63.200 0.083 0.000 1.108 162 S HN 0.447 nan 8.310 nan 0.000 0.477 163 V N 1.802 121.788 119.914 0.120 0.000 2.715 163 V HA 0.689 4.793 4.120 -0.026 0.000 0.310 163 V C 0.737 176.911 176.094 0.134 0.000 1.054 163 V CA -0.633 61.755 62.300 0.147 0.000 0.928 163 V CB 1.826 33.735 31.823 0.144 0.000 1.007 163 V HN 1.173 nan 8.190 nan 0.000 0.437 164 T N -0.178 114.460 114.554 0.140 0.000 2.788 164 T HA 0.427 4.762 4.350 -0.026 0.000 0.280 164 T C -0.063 174.725 174.700 0.147 0.000 0.984 164 T CA -0.577 61.586 62.100 0.104 0.000 0.972 164 T CB 1.123 70.023 68.868 0.054 0.000 1.039 164 T HN 0.558 nan 8.240 nan 0.000 0.530 165 E N 0.560 120.808 120.200 0.081 0.000 2.349 165 E HA 0.115 4.450 4.350 -0.026 0.000 0.262 165 E C 0.029 176.592 176.600 -0.062 0.000 1.088 165 E CA -0.394 56.055 56.400 0.082 0.000 0.899 165 E CB 0.937 30.662 29.700 0.042 0.000 1.044 165 E HN 0.730 nan 8.360 nan 0.000 0.420 166 Q N 1.802 121.495 119.800 -0.177 0.000 2.263 166 Q HA -0.097 4.227 4.340 -0.026 0.000 0.289 166 Q C -0.645 175.152 176.000 -0.339 0.000 1.061 166 Q CA 0.179 55.617 55.803 -0.609 0.000 0.927 166 Q CB 0.369 28.777 28.738 -0.551 0.000 1.154 166 Q HN 0.337 nan 8.270 nan 0.000 0.378 167 D N 1.541 121.732 120.400 -0.349 0.000 2.488 167 D HA -0.070 4.554 4.640 -0.026 0.000 0.238 167 D C 0.951 177.135 176.300 -0.193 0.000 1.138 167 D CA 0.768 54.639 54.000 -0.215 0.000 0.873 167 D CB 0.883 41.568 40.800 -0.192 0.000 1.183 167 D HN 0.613 nan 8.370 nan 0.000 0.458 168 S N 3.016 118.637 115.700 -0.133 0.000 2.423 168 S HA -0.148 4.307 4.470 -0.026 0.000 0.231 168 S C 1.323 175.855 174.600 -0.113 0.000 1.014 168 S CA 0.804 58.936 58.200 -0.114 0.000 0.965 168 S CB -0.028 63.129 63.200 -0.071 0.000 0.785 168 S HN 0.517 nan 8.310 nan 0.000 0.495 169 K N 1.210 121.546 120.400 -0.106 0.000 2.190 169 K HA 0.086 4.391 4.320 -0.026 0.000 0.202 169 K C 1.333 177.866 176.600 -0.110 0.000 1.045 169 K CA 1.087 57.318 56.287 -0.093 0.000 0.976 169 K CB -0.094 32.364 32.500 -0.069 0.000 0.849 169 K HN 0.548 nan 8.250 nan 0.000 0.468 170 D N -0.758 119.567 120.400 -0.125 0.000 2.398 170 D HA 0.069 4.693 4.640 -0.026 0.000 0.210 170 D C -0.160 176.025 176.300 -0.191 0.000 1.094 170 D CA -0.064 53.857 54.000 -0.132 0.000 0.839 170 D CB 0.532 41.275 40.800 -0.095 0.000 0.963 170 D HN -0.106 nan 8.370 nan 0.000 0.506 171 S N -0.752 114.802 115.700 -0.243 0.000 3.521 171 S HA -0.180 4.275 4.470 -0.026 0.000 0.328 171 S C 0.502 174.887 174.600 -0.359 0.000 1.165 171 S CA 1.069 59.067 58.200 -0.338 0.000 0.941 171 S CB -2.518 60.451 63.200 -0.385 0.000 0.951 171 S HN 0.847 nan 8.310 nan 0.000 0.539 172 T N -1.467 112.901 114.554 -0.311 0.000 2.936 172 T HA 0.779 5.113 4.350 -0.026 0.000 0.282 172 T C -0.358 174.029 174.700 -0.521 0.000 1.003 172 T CA -0.659 61.276 62.100 -0.274 0.000 1.005 172 T CB 1.165 69.945 68.868 -0.148 0.000 1.097 172 T HN 0.164 nan 8.240 nan 0.000 0.532 173 Y N -0.788 119.235 120.300 -0.461 0.000 2.562 173 Y HA 0.671 5.205 4.550 -0.027 0.000 0.343 173 Y C 0.408 175.825 175.900 -0.805 0.000 1.025 173 Y CA -0.877 56.861 58.100 -0.604 0.000 1.082 173 Y CB 2.667 40.691 38.460 -0.728 0.000 1.264 173 Y HN 0.747 nan 8.280 nan 0.000 0.478 174 S N 1.779 117.368 115.700 -0.185 0.000 2.549 174 S HA 0.688 5.142 4.470 -0.026 0.000 0.280 174 S C -1.744 173.014 174.600 0.263 0.000 1.109 174 S CA -0.729 57.518 58.200 0.079 0.000 0.905 174 S CB 1.746 64.993 63.200 0.080 0.000 1.081 174 S HN 0.567 nan 8.310 nan 0.000 0.477 175 L N 1.705 123.185 121.223 0.428 0.000 2.388 175 L HA 0.833 5.157 4.340 -0.026 0.000 0.264 175 L C -0.866 176.146 176.870 0.237 0.000 0.998 175 L CA -0.160 54.874 54.840 0.323 0.000 0.817 175 L CB 2.126 44.403 42.059 0.363 0.000 1.338 175 L HN 0.647 nan 8.230 nan 0.000 0.414 176 S N 2.095 117.913 115.700 0.196 0.000 2.561 176 S HA 0.635 5.090 4.470 -0.026 0.000 0.303 176 S C -1.171 173.554 174.600 0.207 0.000 1.110 176 S CA -0.393 57.926 58.200 0.198 0.000 1.034 176 S CB 1.513 64.812 63.200 0.165 0.000 1.010 176 S HN 0.672 nan 8.310 nan 0.000 0.482 177 S N 3.157 119.019 115.700 0.270 0.000 2.502 177 S HA 0.715 5.170 4.470 -0.026 0.000 0.304 177 S C -0.942 173.949 174.600 0.485 0.000 1.097 177 S CA -0.360 58.056 58.200 0.360 0.000 1.045 177 S CB 1.318 64.749 63.200 0.385 0.000 1.019 177 S HN 0.689 nan 8.310 nan 0.000 0.481 178 T N 4.998 119.743 114.554 0.317 0.000 2.786 178 T HA 0.439 4.773 4.350 -0.026 0.000 0.283 178 T C -0.919 173.715 174.700 -0.111 0.000 0.992 178 T CA -0.394 61.787 62.100 0.135 0.000 0.954 178 T CB 0.977 69.882 68.868 0.062 0.000 0.934 178 T HN 0.543 nan 8.240 nan 0.000 0.440 179 L N 4.149 125.057 121.223 -0.524 0.000 2.264 179 L HA 0.597 4.921 4.340 -0.026 0.000 0.289 179 L C -0.259 176.376 176.870 -0.392 0.000 1.044 179 L CA 0.235 54.610 54.840 -0.774 0.000 0.807 179 L CB 0.982 42.072 42.059 -1.616 0.000 1.192 179 L HN 0.544 nan 8.230 nan 0.000 0.425 180 T N 6.763 121.177 114.554 -0.233 0.000 2.770 180 T HA 0.649 4.983 4.350 -0.026 0.000 0.283 180 T C -0.308 174.338 174.700 -0.089 0.000 0.988 180 T CA -0.306 61.709 62.100 -0.141 0.000 0.957 180 T CB 0.699 69.513 68.868 -0.089 0.000 0.930 180 T HN 0.470 nan 8.240 nan 0.000 0.443 181 L N 1.937 123.123 121.223 -0.061 0.000 2.309 181 L HA 0.655 4.980 4.340 -0.026 0.000 0.261 181 L C 0.680 177.565 176.870 0.024 0.000 1.021 181 L CA -1.258 53.591 54.840 0.015 0.000 0.823 181 L CB 2.095 44.218 42.059 0.107 0.000 1.366 181 L HN 0.660 nan 8.230 nan 0.000 0.423 182 S N -0.428 115.307 115.700 0.058 0.000 2.603 182 S HA 0.142 4.596 4.470 -0.026 0.000 0.268 182 S C 0.772 175.429 174.600 0.095 0.000 1.317 182 S CA -0.412 57.820 58.200 0.053 0.000 1.012 182 S CB 1.488 64.721 63.200 0.055 0.000 0.926 182 S HN 0.758 nan 8.310 nan 0.000 0.539 183 K N 1.508 121.956 120.400 0.079 0.000 2.026 183 K HA -0.126 4.178 4.320 -0.026 0.000 0.208 183 K C 2.261 178.956 176.600 0.160 0.000 1.048 183 K CA 1.432 57.797 56.287 0.129 0.000 0.929 183 K CB -1.003 31.549 32.500 0.087 0.000 0.713 183 K HN 0.790 nan 8.250 nan 0.000 0.439 184 A N 1.542 124.421 122.820 0.098 0.000 1.927 184 A HA -0.253 4.052 4.320 -0.026 0.000 0.220 184 A C 1.725 179.358 177.584 0.082 0.000 1.185 184 A CA 2.312 54.392 52.037 0.071 0.000 0.639 184 A CB -0.806 18.222 19.000 0.045 0.000 0.820 184 A HN 0.480 nan 8.150 nan 0.000 0.451 185 D N -2.127 118.351 120.400 0.131 0.000 2.144 185 D HA -0.115 4.509 4.640 -0.026 0.000 0.200 185 D C 1.675 178.160 176.300 0.308 0.000 0.978 185 D CA 1.380 55.495 54.000 0.192 0.000 0.833 185 D CB -0.450 40.481 40.800 0.218 0.000 0.961 185 D HN 0.593 nan 8.370 nan 0.000 0.470 186 Y N 2.188 122.597 120.300 0.181 0.000 2.181 186 Y HA -0.169 4.365 4.550 -0.026 0.000 0.288 186 Y C 1.821 177.852 175.900 0.220 0.000 1.146 186 Y CA 1.465 59.703 58.100 0.230 0.000 1.164 186 Y CB -0.016 38.486 38.460 0.070 0.000 0.982 186 Y HN -0.052 nan 8.280 nan 0.000 0.515 187 E N 0.627 120.825 120.200 -0.002 0.000 2.347 187 E HA -0.131 4.204 4.350 -0.026 0.000 0.196 187 E C 1.141 177.664 176.600 -0.129 0.000 1.008 187 E CA 1.109 57.441 56.400 -0.112 0.000 0.852 187 E CB -0.213 29.477 29.700 -0.016 0.000 0.783 187 E HN 0.686 nan 8.360 nan 0.000 0.505 188 K N 0.552 120.846 120.400 -0.176 0.000 2.446 188 K HA 0.194 4.498 4.320 -0.026 0.000 0.203 188 K C -0.021 176.215 176.600 -0.607 0.000 1.027 188 K CA 0.049 56.128 56.287 -0.347 0.000 1.166 188 K CB 0.163 32.442 32.500 -0.368 0.000 0.869 188 K HN 0.123 nan 8.250 nan 0.000 0.504 189 H N -0.517 118.533 119.070 -0.033 0.000 2.894 189 H HA 0.272 4.813 4.556 -0.026 0.000 0.368 189 H C 0.260 175.538 175.328 -0.084 0.000 1.181 189 H CA -0.935 55.059 56.048 -0.091 0.000 1.146 189 H CB 2.538 32.204 29.762 -0.161 0.000 1.839 189 H HN -0.117 nan 8.280 nan 0.000 0.557 190 K N 0.209 120.592 120.400 -0.028 0.000 2.313 190 K HA 0.230 4.535 4.320 -0.026 0.000 0.215 190 K C -0.609 175.931 176.600 -0.100 0.000 1.109 190 K CA 0.299 56.573 56.287 -0.022 0.000 0.895 190 K CB 0.589 33.075 32.500 -0.023 0.000 1.234 190 K HN 0.320 nan 8.250 nan 0.000 0.463 191 V N 2.685 122.453 119.914 -0.244 0.000 2.432 191 V HA 0.290 4.394 4.120 -0.026 0.000 0.271 191 V C -0.912 174.831 176.094 -0.584 0.000 1.046 191 V CA -0.576 61.551 62.300 -0.288 0.000 0.945 191 V CB 0.210 31.924 31.823 -0.183 0.000 0.992 191 V HN 0.127 nan 8.190 nan 0.000 0.471 192 Y N 3.468 123.452 120.300 -0.527 0.000 2.328 192 Y HA 0.554 5.088 4.550 -0.026 0.000 0.337 192 Y C 0.563 176.330 175.900 -0.220 0.000 0.966 192 Y CA -0.702 57.123 58.100 -0.458 0.000 1.136 192 Y CB 1.561 39.442 38.460 -0.966 0.000 1.170 192 Y HN 0.788 nan 8.280 nan 0.000 0.470 193 E N 1.650 121.890 120.200 0.067 0.000 2.293 193 E HA 0.595 4.929 4.350 -0.026 0.000 0.270 193 E C -1.549 175.066 176.600 0.026 0.000 0.879 193 E CA -1.078 55.350 56.400 0.047 0.000 0.756 193 E CB 2.120 31.799 29.700 -0.035 0.000 1.208 193 E HN 0.513 nan 8.360 nan 0.000 0.428 194 c N 2.542 121.049 118.600 -0.156 0.000 2.301 194 c HA 0.405 4.959 4.570 -0.026 0.000 0.323 194 c C -0.422 173.479 174.090 -0.315 0.000 1.265 194 c CA -0.256 55.783 56.329 -0.483 0.000 1.503 194 c CB -0.018 42.115 42.510 -0.628 0.000 2.195 194 c HN 0.928 nan 8.230 nan 0.000 0.477 195 E N 4.577 124.601 120.200 -0.294 0.000 2.133 195 E HA 0.596 4.930 4.350 -0.026 0.000 0.274 195 E C -1.258 175.218 176.600 -0.207 0.000 0.930 195 E CA -0.379 55.903 56.400 -0.197 0.000 0.770 195 E CB 1.441 31.061 29.700 -0.135 0.000 1.104 195 E HN 0.644 nan 8.360 nan 0.000 0.403 196 V N 4.162 123.968 119.914 -0.181 0.000 2.398 196 V HA 0.309 4.413 4.120 -0.026 0.000 0.286 196 V C -0.106 175.914 176.094 -0.123 0.000 1.026 196 V CA -0.573 61.623 62.300 -0.174 0.000 0.868 196 V CB 1.796 33.501 31.823 -0.196 0.000 0.982 196 V HN 0.729 nan 8.190 nan 0.000 0.443 197 T N 4.496 118.984 114.554 -0.109 0.000 2.771 197 T HA 0.609 4.944 4.350 -0.026 0.000 0.281 197 T C -0.884 173.791 174.700 -0.042 0.000 0.982 197 T CA -0.282 61.775 62.100 -0.073 0.000 0.978 197 T CB 0.554 69.378 68.868 -0.073 0.000 0.930 197 T HN 0.880 nan 8.240 nan 0.000 0.447 198 H N 0.883 119.870 119.070 -0.139 0.000 3.085 198 H HA 0.271 4.811 4.556 -0.026 0.000 0.356 198 H C 0.816 176.095 175.328 -0.081 0.000 1.178 198 H CA -0.528 55.433 56.048 -0.144 0.000 1.214 198 H CB 1.491 31.127 29.762 -0.209 0.000 1.881 198 H HN 0.500 nan 8.280 nan 0.000 0.538 199 Q N 2.408 121.723 119.800 -0.808 0.000 2.290 199 Q HA -0.136 4.189 4.340 -0.026 0.000 0.211 199 Q C 1.258 177.145 176.000 -0.188 0.000 0.991 199 Q CA 1.921 57.451 55.803 -0.455 0.000 0.893 199 Q CB -0.203 28.250 28.738 -0.475 0.000 0.913 199 Q HN 0.867 nan 8.270 nan 0.000 0.428 200 G N -0.611 108.199 108.800 0.017 0.000 2.985 200 G HA2 0.191 4.135 3.960 -0.026 0.000 0.209 200 G HA3 0.191 4.135 3.960 -0.026 0.000 0.209 200 G C 0.069 175.039 174.900 0.116 0.000 1.165 200 G CA -0.233 44.974 45.100 0.178 0.000 0.776 200 G HN 0.107 nan 8.290 nan 0.000 0.541 201 L N 1.448 122.715 121.223 0.074 0.000 2.298 201 L HA 0.239 4.564 4.340 -0.026 0.000 0.284 201 L C 1.644 178.511 176.870 -0.004 0.000 1.013 201 L CA -0.609 54.248 54.840 0.028 0.000 0.824 201 L CB 1.966 44.034 42.059 0.015 0.000 1.221 201 L HN 0.147 nan 8.230 nan 0.000 0.418 202 S N 0.490 116.186 115.700 -0.005 0.000 2.400 202 S HA -0.077 4.378 4.470 -0.026 0.000 0.232 202 S C 0.859 175.447 174.600 -0.021 0.000 1.025 202 S CA 0.598 58.790 58.200 -0.013 0.000 0.993 202 S CB 0.007 63.201 63.200 -0.010 0.000 0.808 202 S HN 0.527 nan 8.310 nan 0.000 0.478 203 S N 1.611 117.297 115.700 -0.024 0.000 2.541 203 S HA 0.624 5.078 4.470 -0.026 0.000 0.280 203 S C -2.926 171.652 174.600 -0.038 0.000 1.112 203 S CA -1.530 56.652 58.200 -0.030 0.000 0.925 203 S CB 1.393 64.576 63.200 -0.028 0.000 1.067 203 S HN 0.068 nan 8.310 nan 0.000 0.479 204 P HA 0.064 nan 4.420 nan 0.000 0.266 204 P C -1.163 176.097 177.300 -0.065 0.000 1.186 204 P CA -0.169 62.896 63.100 -0.059 0.000 0.767 204 P CB 0.285 31.948 31.700 -0.062 0.000 0.820 205 V N 1.913 121.778 119.914 -0.082 0.000 2.532 205 V HA 0.529 4.633 4.120 -0.026 0.000 0.295 205 V C 0.258 176.288 176.094 -0.107 0.000 1.041 205 V CA -0.318 61.928 62.300 -0.091 0.000 0.926 205 V CB 1.687 33.445 31.823 -0.108 0.000 0.992 205 V HN 0.458 nan 8.190 nan 0.000 0.457 206 T N 4.283 118.780 114.554 -0.095 0.000 2.841 206 T HA 0.462 4.796 4.350 -0.026 0.000 0.285 206 T C -0.567 174.082 174.700 -0.085 0.000 0.991 206 T CA -0.795 61.247 62.100 -0.096 0.000 0.966 206 T CB 1.204 70.027 68.868 -0.074 0.000 0.962 206 T HN 0.570 nan 8.240 nan 0.000 0.438 207 K N 2.543 122.889 120.400 -0.090 0.000 2.182 207 K HA 0.769 5.073 4.320 -0.026 0.000 0.262 207 K C -0.239 176.368 176.600 0.012 0.000 0.957 207 K CA -0.693 55.562 56.287 -0.053 0.000 0.842 207 K CB 1.991 34.442 32.500 -0.082 0.000 1.099 207 K HN 0.799 nan 8.250 nan 0.000 0.438 208 S N 1.170 116.909 115.700 0.066 0.000 2.638 208 S HA 0.829 5.283 4.470 -0.026 0.000 0.274 208 S C -0.955 173.787 174.600 0.237 0.000 1.157 208 S CA -0.964 57.298 58.200 0.102 0.000 0.826 208 S CB 1.275 64.482 63.200 0.012 0.000 1.139 208 S HN 0.542 nan 8.310 nan 0.000 0.474 209 F N -1.028 119.017 119.950 0.159 0.000 2.654 209 F HA 0.698 5.209 4.527 -0.026 0.000 0.308 209 F C -1.682 174.241 175.800 0.205 0.000 1.108 209 F CA -1.018 57.077 58.000 0.158 0.000 0.957 209 F CB 1.028 40.126 39.000 0.164 0.000 1.309 209 F HN 0.508 nan 8.300 nan 0.000 0.446 210 N N 3.054 121.981 118.700 0.379 0.000 2.425 210 N HA 0.280 5.005 4.740 -0.026 0.000 0.268 210 N C 0.881 176.647 175.510 0.426 0.000 0.991 210 N CA -0.525 52.677 53.050 0.253 0.000 0.931 210 N CB 2.114 40.687 38.487 0.145 0.000 1.130 210 N HN 0.935 nan 8.380 nan 0.000 0.493 211 R N 2.609 123.357 120.500 0.414 0.000 2.206 211 R HA -0.227 4.098 4.340 -0.026 0.000 0.240 211 R C 1.527 177.961 176.300 0.223 0.000 1.117 211 R CA 2.547 58.864 56.100 0.362 0.000 0.915 211 R CB -0.693 29.632 30.300 0.043 0.000 0.888 211 R HN 0.660 nan 8.270 nan 0.000 0.432 212 G N -0.517 108.358 108.800 0.126 0.000 2.848 212 G HA2 -0.035 3.909 3.960 -0.026 0.000 0.208 212 G HA3 -0.035 3.909 3.960 -0.026 0.000 0.208 212 G C -0.200 174.756 174.900 0.093 0.000 1.152 212 G CA 0.138 45.293 45.100 0.090 0.000 0.789 212 G HN 0.487 nan 8.290 nan 0.000 0.531 213 E N 0.000 120.275 120.200 0.124 0.000 2.725 213 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 213 E CA 0.000 56.462 56.400 0.103 0.000 0.976 213 E CB 0.000 29.759 29.700 0.098 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440