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 3drq_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 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 L N 1.533 122.730 121.223 -0.044 0.000 2.319 2 L HA 0.431 4.755 4.340 -0.026 0.000 0.280 2 L C -0.446 176.430 176.870 0.011 0.000 1.099 2 L CA -0.173 54.644 54.840 -0.038 0.000 0.828 2 L CB 0.872 42.922 42.059 -0.016 0.000 1.150 2 L HN 0.543 nan 8.230 nan 0.000 0.442 3 Q N 6.232 126.042 119.800 0.017 0.000 2.278 3 Q HA 0.377 4.701 4.340 -0.026 0.000 0.257 3 Q C -1.034 174.994 176.000 0.046 0.000 0.928 3 Q CA -0.297 55.527 55.803 0.035 0.000 0.932 3 Q CB 2.218 30.975 28.738 0.032 0.000 1.221 3 Q HN 0.651 nan 8.270 nan 0.000 0.434 4 L N 2.857 124.110 121.223 0.051 0.000 2.294 4 L HA 0.367 4.691 4.340 -0.026 0.000 0.283 4 L C -0.399 176.511 176.870 0.067 0.000 1.015 4 L CA -0.298 54.571 54.840 0.048 0.000 0.831 4 L CB 1.587 43.655 42.059 0.015 0.000 1.217 4 L HN 0.474 nan 8.230 nan 0.000 0.420 5 T N 3.029 117.628 114.554 0.076 0.000 2.758 5 T HA 0.340 4.674 4.350 -0.026 0.000 0.285 5 T C -0.200 174.562 174.700 0.103 0.000 0.981 5 T CA -0.453 61.697 62.100 0.085 0.000 0.965 5 T CB 1.544 70.458 68.868 0.076 0.000 0.927 5 T HN 0.470 nan 8.240 nan 0.000 0.448 6 Q N 2.024 121.892 119.800 0.113 0.000 2.245 6 Q HA 0.645 4.969 4.340 -0.026 0.000 0.256 6 Q C -0.442 175.634 176.000 0.128 0.000 0.942 6 Q CA -0.662 55.227 55.803 0.144 0.000 0.896 6 Q CB 1.505 30.336 28.738 0.156 0.000 1.272 6 Q HN 0.855 nan 8.270 nan 0.000 0.442 7 S N 1.554 117.339 115.700 0.141 0.000 2.537 7 S HA 0.621 5.075 4.470 -0.026 0.000 0.271 7 S C -2.923 171.735 174.600 0.096 0.000 1.148 7 S CA -1.366 56.896 58.200 0.103 0.000 0.868 7 S CB 2.009 65.259 63.200 0.083 0.000 1.115 7 S HN 0.347 nan 8.310 nan 0.000 0.461 8 P HA 0.230 nan 4.420 nan 0.000 0.274 8 P C 0.944 178.287 177.300 0.071 0.000 1.237 8 P CA -0.418 62.719 63.100 0.061 0.000 0.793 8 P CB 1.064 32.793 31.700 0.048 0.000 0.977 9 S N 0.065 115.802 115.700 0.062 0.000 2.428 9 S HA -0.002 4.452 4.470 -0.026 0.000 0.230 9 S C 0.969 175.604 174.600 0.060 0.000 1.014 9 S CA 0.487 58.724 58.200 0.062 0.000 0.957 9 S CB -0.405 62.827 63.200 0.053 0.000 0.784 9 S HN 0.610 nan 8.310 nan 0.000 0.499 10 S N -0.084 115.650 115.700 0.058 0.000 2.547 10 S HA 0.721 5.175 4.470 -0.026 0.000 0.281 10 S C -1.250 173.396 174.600 0.077 0.000 1.118 10 S CA -0.885 57.356 58.200 0.068 0.000 0.947 10 S CB 1.570 64.796 63.200 0.043 0.000 1.053 10 S HN 0.527 nan 8.310 nan 0.000 0.482 11 L N 3.312 124.600 121.223 0.109 0.000 2.455 11 L HA 0.738 5.062 4.340 -0.026 0.000 0.264 11 L C -0.833 176.143 176.870 0.176 0.000 0.968 11 L CA -0.243 54.665 54.840 0.113 0.000 0.827 11 L CB 2.153 44.261 42.059 0.082 0.000 1.317 11 L HN 0.706 nan 8.230 nan 0.000 0.407 12 S N 3.354 119.163 115.700 0.182 0.000 2.437 12 S HA 0.943 5.397 4.470 -0.026 0.000 0.305 12 S C -0.538 174.198 174.600 0.226 0.000 1.109 12 S CA 0.249 58.604 58.200 0.258 0.000 1.099 12 S CB 1.324 64.707 63.200 0.304 0.000 1.004 12 S HN 0.936 nan 8.310 nan 0.000 0.475 13 A N 3.497 126.498 122.820 0.303 0.000 2.568 13 A HA 0.887 5.191 4.320 -0.026 0.000 0.291 13 A C -0.904 176.899 177.584 0.365 0.000 1.159 13 A CA -0.741 51.452 52.037 0.260 0.000 0.679 13 A CB 1.346 20.445 19.000 0.164 0.000 1.285 13 A HN 0.729 nan 8.150 nan 0.000 0.428 14 S N -0.838 115.021 115.700 0.265 0.000 2.599 14 S HA 0.593 5.047 4.470 -0.026 0.000 0.294 14 S C -0.392 174.358 174.600 0.250 0.000 1.094 14 S CA -0.593 57.775 58.200 0.280 0.000 0.931 14 S CB 1.656 64.926 63.200 0.117 0.000 1.093 14 S HN 0.886 nan 8.310 nan 0.000 0.488 15 V N 2.031 122.110 119.914 0.276 0.000 2.720 15 V HA 0.329 4.433 4.120 -0.026 0.000 0.307 15 V C 1.522 177.648 176.094 0.053 0.000 1.071 15 V CA 1.697 64.087 62.300 0.150 0.000 1.199 15 V CB -0.116 31.795 31.823 0.146 0.000 0.900 15 V HN 1.367 nan 8.190 nan 0.000 0.494 16 G N 3.344 112.141 108.800 -0.005 0.000 2.195 16 G HA2 -0.188 3.757 3.960 -0.026 0.000 0.246 16 G HA3 -0.188 3.757 3.960 -0.026 0.000 0.246 16 G C -0.055 174.822 174.900 -0.038 0.000 0.984 16 G CA 0.091 45.176 45.100 -0.025 0.000 0.633 16 G HN 0.686 nan 8.290 nan 0.000 0.525 17 D N -0.023 120.355 120.400 -0.036 0.000 2.344 17 D HA 0.498 5.122 4.640 -0.026 0.000 0.244 17 D C 0.738 176.985 176.300 -0.089 0.000 1.134 17 D CA -0.144 53.830 54.000 -0.044 0.000 0.930 17 D CB 0.676 41.466 40.800 -0.017 0.000 1.175 17 D HN 0.398 nan 8.370 nan 0.000 0.437 18 R N 1.928 122.379 120.500 -0.082 0.000 2.343 18 R HA 0.513 4.838 4.340 -0.026 0.000 0.320 18 R C -0.761 175.475 176.300 -0.106 0.000 0.956 18 R CA -0.530 55.505 56.100 -0.108 0.000 0.836 18 R CB 0.205 30.451 30.300 -0.089 0.000 1.151 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N -0.122 120.361 120.570 -0.145 0.000 2.828 19 I HA 0.605 4.759 4.170 -0.026 0.000 0.302 19 I C -1.187 174.827 176.117 -0.171 0.000 1.101 19 I CA -0.728 60.490 61.300 -0.138 0.000 1.031 19 I CB 2.875 40.789 38.000 -0.143 0.000 1.231 19 I HN 0.357 nan 8.210 nan 0.000 0.427 20 T N 6.197 120.666 114.554 -0.140 0.000 2.879 20 T HA 0.621 4.955 4.350 -0.026 0.000 0.290 20 T C -0.330 174.294 174.700 -0.126 0.000 0.993 20 T CA -0.447 61.561 62.100 -0.154 0.000 0.975 20 T CB 1.423 70.227 68.868 -0.107 0.000 0.981 20 T HN 0.662 nan 8.240 nan 0.000 0.439 21 I N 0.487 120.953 120.570 -0.172 0.000 2.797 21 I HA 0.915 5.069 4.170 -0.026 0.000 0.307 21 I C -0.048 176.095 176.117 0.043 0.000 1.033 21 I CA -0.917 60.343 61.300 -0.067 0.000 1.071 21 I CB 2.427 40.377 38.000 -0.083 0.000 1.255 21 I HN 0.642 nan 8.210 nan 0.000 0.445 22 T N 0.999 115.667 114.554 0.190 0.000 2.924 22 T HA 0.604 4.938 4.350 -0.026 0.000 0.291 22 T C -0.977 173.968 174.700 0.408 0.000 1.045 22 T CA -0.728 61.558 62.100 0.310 0.000 1.015 22 T CB 1.598 70.575 68.868 0.182 0.000 1.103 22 T HN 0.934 nan 8.240 nan 0.000 0.496 23 c N 2.308 121.156 118.600 0.414 0.000 2.446 23 c HA 0.757 5.312 4.570 -0.026 0.000 0.329 23 c C -0.420 173.824 174.090 0.256 0.000 1.166 23 c CA -0.560 55.915 56.329 0.243 0.000 1.341 23 c CB 0.148 42.656 42.510 -0.004 0.000 1.970 23 c HN 1.099 nan 8.230 nan 0.000 0.452 24 R N 3.455 124.061 120.500 0.177 0.000 2.460 24 R HA 0.774 5.098 4.340 -0.026 0.000 0.303 24 R C -0.382 176.002 176.300 0.141 0.000 0.968 24 R CA -0.066 56.134 56.100 0.166 0.000 0.889 24 R CB 1.755 32.123 30.300 0.113 0.000 1.123 24 R HN 0.890 nan 8.270 nan 0.000 0.455 25 A N 1.207 124.128 122.820 0.168 0.000 2.337 25 A HA 0.296 4.600 4.320 -0.026 0.000 0.329 25 A C 0.739 178.385 177.584 0.103 0.000 1.146 25 A CA -0.628 51.489 52.037 0.133 0.000 0.800 25 A CB 1.367 20.476 19.000 0.181 0.000 1.220 25 A HN 0.891 nan 8.150 nan 0.000 0.472 26 S N 1.204 116.947 115.700 0.071 0.000 2.453 26 S HA 0.007 4.461 4.470 -0.026 0.000 0.231 26 S C 0.651 175.277 174.600 0.044 0.000 1.005 26 S CA 0.886 59.113 58.200 0.045 0.000 0.949 26 S CB -0.135 63.077 63.200 0.019 0.000 0.774 26 S HN 0.744 nan 8.310 nan 0.000 0.510 27 Q N -0.401 119.441 119.800 0.071 0.000 2.451 27 Q HA 0.592 4.916 4.340 -0.026 0.000 0.281 27 Q C -0.472 175.650 176.000 0.204 0.000 1.099 27 Q CA -0.790 55.072 55.803 0.100 0.000 0.806 27 Q CB 2.068 30.812 28.738 0.010 0.000 1.419 27 Q HN 0.413 nan 8.270 nan 0.000 0.427 28 G N -0.086 108.839 108.800 0.208 0.000 2.365 28 G HA2 0.296 4.240 3.960 -0.026 0.000 0.249 28 G HA3 0.296 4.240 3.960 -0.026 0.000 0.249 28 G C 0.441 175.443 174.900 0.170 0.000 1.288 28 G CA -0.202 44.998 45.100 0.167 0.000 0.887 28 G HN 0.442 nan 8.290 nan 0.000 0.524 29 V N 0.634 120.578 119.914 0.050 0.000 3.085 29 V HA 0.324 4.428 4.120 -0.026 0.000 0.345 29 V C 1.224 177.044 176.094 -0.456 0.000 1.397 29 V CA 0.807 62.965 62.300 -0.237 0.000 1.165 29 V CB -1.359 30.451 31.823 -0.022 0.000 1.153 29 V HN 1.558 nan 8.190 nan 0.000 0.495 30 T N -0.361 114.000 114.554 -0.321 0.000 13.962 30 T HA -0.405 3.929 4.350 -0.026 0.000 0.419 30 T C 1.217 175.933 174.700 0.028 0.000 1.441 30 T CA 2.794 64.777 62.100 -0.195 0.000 2.338 30 T CB -2.342 66.325 68.868 -0.336 0.000 2.769 30 T HN 1.964 nan 8.240 nan 0.000 0.367 31 S N 1.217 116.908 115.700 -0.015 0.000 2.578 31 S HA 0.665 5.119 4.470 -0.026 0.000 0.231 31 S C 1.083 175.657 174.600 -0.042 0.000 0.994 31 S CA 0.461 58.705 58.200 0.073 0.000 0.956 31 S CB 0.364 63.594 63.200 0.050 0.000 0.870 31 S HN 1.615 nan 8.310 nan 0.000 0.494 32 A N 1.805 124.551 122.820 -0.124 0.000 3.048 32 A HA 0.620 4.924 4.320 -0.026 0.000 0.264 32 A C -0.251 177.149 177.584 -0.306 0.000 1.796 32 A CA -0.237 51.698 52.037 -0.170 0.000 1.445 32 A CB -0.877 18.045 19.000 -0.129 0.000 1.074 32 A HN 0.665 nan 8.150 nan 0.000 0.621 33 L N 1.011 122.011 121.223 -0.373 0.000 2.436 33 L HA 0.787 5.111 4.340 -0.026 0.000 0.268 33 L C -0.243 176.386 176.870 -0.402 0.000 0.974 33 L CA -0.128 54.375 54.840 -0.562 0.000 0.826 33 L CB 1.936 43.325 42.059 -1.116 0.000 1.291 33 L HN 0.384 nan 8.230 nan 0.000 0.406 34 A N 3.577 126.151 122.820 -0.410 0.000 2.356 34 A HA 0.802 5.106 4.320 -0.026 0.000 0.323 34 A C -2.028 175.285 177.584 -0.453 0.000 1.119 34 A CA -0.439 51.391 52.037 -0.345 0.000 0.790 34 A CB 0.843 19.645 19.000 -0.331 0.000 1.273 34 A HN 0.739 nan 8.150 nan 0.000 0.452 35 W N 0.309 121.416 121.300 -0.322 0.000 2.632 35 W HA 0.664 5.311 4.660 -0.021 0.000 0.328 35 W C -1.246 175.102 176.519 -0.286 0.000 1.044 35 W CA 0.099 57.363 57.345 -0.135 0.000 1.225 35 W CB 1.647 31.097 29.460 -0.017 0.000 1.396 35 W HN 0.620 nan 8.180 nan 0.000 0.499 36 Y N 1.217 121.779 120.300 0.436 0.000 2.545 36 Y HA 0.565 5.102 4.550 -0.022 0.000 0.348 36 Y C -0.089 175.945 175.900 0.222 0.000 1.002 36 Y CA -1.753 56.511 58.100 0.273 0.000 1.039 36 Y CB 1.866 40.471 38.460 0.241 0.000 1.271 36 Y HN 0.273 nan 8.280 nan 0.000 0.467 37 R N 2.025 122.629 120.500 0.174 0.000 2.514 37 R HA 0.482 4.806 4.340 -0.026 0.000 0.301 37 R C -1.423 174.835 176.300 -0.071 0.000 0.962 37 R CA -0.638 55.339 56.100 -0.205 0.000 0.882 37 R CB 1.493 31.616 30.300 -0.295 0.000 1.143 37 R HN 0.901 nan 8.270 nan 0.000 0.452 38 Q N 4.063 123.797 119.800 -0.111 0.000 2.290 38 Q HA 0.292 4.616 4.340 -0.026 0.000 0.269 38 Q C -1.315 174.672 176.000 -0.022 0.000 1.016 38 Q CA -0.753 55.051 55.803 0.003 0.000 0.754 38 Q CB 1.620 30.431 28.738 0.122 0.000 1.247 38 Q HN 0.523 nan 8.270 nan 0.000 0.451 39 K N 4.234 124.632 120.400 -0.004 0.000 2.118 39 K HA 0.443 4.747 4.320 -0.026 0.000 0.267 39 K C -2.360 174.260 176.600 0.034 0.000 0.991 39 K CA -1.929 54.370 56.287 0.020 0.000 0.916 39 K CB 0.934 33.452 32.500 0.029 0.000 1.041 39 K HN 0.466 nan 8.250 nan 0.000 0.455 40 P HA -0.137 nan 4.420 nan 0.000 0.261 40 P C 0.625 177.944 177.300 0.032 0.000 1.173 40 P CA 0.973 64.101 63.100 0.047 0.000 0.760 40 P CB 0.343 32.078 31.700 0.057 0.000 0.783 41 G N 1.957 110.771 108.800 0.023 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 0.205 175.109 174.900 0.006 0.000 0.977 41 G CA 0.214 45.321 45.100 0.013 0.000 0.641 41 G HN 0.653 nan 8.290 nan 0.000 0.533 42 S N 1.555 117.259 115.700 0.007 0.000 2.600 42 S HA 0.779 5.233 4.470 -0.026 0.000 0.300 42 S C -2.307 172.287 174.600 -0.011 0.000 1.087 42 S CA -0.856 57.345 58.200 0.002 0.000 0.965 42 S CB 2.962 66.168 63.200 0.010 0.000 1.089 42 S HN 0.313 nan 8.310 nan 0.000 0.496 43 P HA 0.377 nan 4.420 nan 0.000 0.276 43 P C -2.845 174.439 177.300 -0.027 0.000 1.252 43 P CA -1.586 61.489 63.100 -0.041 0.000 0.802 43 P CB -0.822 30.856 31.700 -0.037 0.000 1.035 44 P HA 0.125 nan 4.420 nan 0.000 0.268 44 P C -0.567 176.789 177.300 0.094 0.000 1.208 44 P CA 0.341 63.434 63.100 -0.012 0.000 0.777 44 P CB 0.293 31.864 31.700 -0.214 0.000 0.875 45 Q N 2.023 121.942 119.800 0.198 0.000 2.292 45 Q HA 0.414 4.738 4.340 -0.026 0.000 0.270 45 Q C -1.347 174.805 176.000 0.254 0.000 1.024 45 Q CA -1.026 54.887 55.803 0.184 0.000 0.768 45 Q CB 0.980 29.758 28.738 0.067 0.000 1.250 45 Q HN 0.225 nan 8.270 nan 0.000 0.447 46 L N 4.963 126.324 121.223 0.231 0.000 2.499 46 L HA 0.080 4.404 4.340 -0.026 0.000 0.273 46 L C -0.633 176.206 176.870 -0.053 0.000 1.195 46 L CA 0.957 55.802 54.840 0.007 0.000 0.882 46 L CB 0.414 42.483 42.059 0.017 0.000 1.133 46 L HN 0.981 nan 8.230 nan 0.000 0.483 47 L N 5.021 126.178 121.223 -0.111 0.000 2.519 47 L HA 0.329 4.653 4.340 -0.026 0.000 0.194 47 L C -0.082 176.770 176.870 -0.030 0.000 1.072 47 L CA -0.146 54.618 54.840 -0.127 0.000 0.845 47 L CB 0.066 41.999 42.059 -0.210 0.000 1.138 47 L HN 0.407 nan 8.230 nan 0.000 0.487 48 I N 0.248 120.823 120.570 0.009 0.000 2.465 48 I HA 0.290 4.444 4.170 -0.026 0.000 0.291 48 I C -1.065 175.070 176.117 0.029 0.000 1.014 48 I CA -0.647 60.672 61.300 0.032 0.000 1.093 48 I CB 1.600 39.688 38.000 0.147 0.000 1.267 48 I HN 0.049 nan 8.210 nan 0.000 0.431 49 Y N 1.689 121.967 120.300 -0.036 0.000 2.524 49 Y HA 0.577 5.118 4.550 -0.015 0.000 0.344 49 Y C 0.278 176.156 175.900 -0.037 0.000 1.012 49 Y CA -1.470 56.585 58.100 -0.075 0.000 1.068 49 Y CB 0.970 39.388 38.460 -0.070 0.000 1.249 49 Y HN 0.698 nan 8.280 nan 0.000 0.468 50 D N 1.896 122.343 120.400 0.078 0.000 2.772 50 D HA -0.259 4.365 4.640 -0.026 0.000 0.233 50 D C 1.003 177.286 176.300 -0.028 0.000 1.143 50 D CA 1.941 55.951 54.000 0.017 0.000 0.700 50 D CB -1.092 39.764 40.800 0.092 0.000 1.076 50 D HN 1.689 nan 8.370 nan 0.000 0.430 51 A N -1.412 121.401 122.820 -0.011 0.000 2.617 51 A HA -0.360 3.944 4.320 -0.026 0.000 0.236 51 A C 1.746 179.412 177.584 0.138 0.000 0.551 51 A CA 2.925 55.040 52.037 0.129 0.000 1.144 51 A CB -2.118 17.044 19.000 0.269 0.000 1.384 51 A HN 1.534 nan 8.150 nan 0.000 0.694 52 S N -2.042 113.656 115.700 -0.004 0.000 2.787 52 S HA 0.541 4.995 4.470 -0.026 0.000 0.255 52 S C 0.207 174.712 174.600 -0.158 0.000 1.051 52 S CA 0.891 59.068 58.200 -0.039 0.000 1.124 52 S CB 0.229 63.421 63.200 -0.015 0.000 1.104 52 S HN 1.007 nan 8.310 nan 0.000 0.623 53 S N 2.505 117.986 115.700 -0.365 0.000 2.452 53 S HA 0.422 4.876 4.470 -0.026 0.000 0.284 53 S C -0.238 174.052 174.600 -0.517 0.000 1.171 53 S CA -0.592 57.257 58.200 -0.586 0.000 1.064 53 S CB 0.772 63.247 63.200 -1.208 0.000 0.967 53 S HN 0.542 nan 8.310 nan 0.000 0.484 54 L N 3.461 124.558 121.223 -0.210 0.000 2.477 54 L HA 0.172 4.496 4.340 -0.026 0.000 0.272 54 L C 0.570 177.480 176.870 0.067 0.000 1.157 54 L CA -0.280 54.531 54.840 -0.048 0.000 0.889 54 L CB 0.545 42.611 42.059 0.012 0.000 1.158 54 L HN 0.608 nan 8.230 nan 0.000 0.473 55 E N 3.777 124.067 120.200 0.150 0.000 2.376 55 E HA -0.020 4.314 4.350 -0.026 0.000 0.266 55 E C -0.110 176.580 176.600 0.150 0.000 1.009 55 E CA 0.115 56.675 56.400 0.265 0.000 0.902 55 E CB 0.946 30.755 29.700 0.181 0.000 0.972 55 E HN 0.505 nan 8.360 nan 0.000 0.439 56 S N 3.458 119.243 115.700 0.142 0.000 2.593 56 S HA 0.279 4.733 4.470 -0.026 0.000 0.300 56 S C 1.186 175.824 174.600 0.063 0.000 1.267 56 S CA 1.092 59.343 58.200 0.086 0.000 1.065 56 S CB -0.482 62.755 63.200 0.061 0.000 0.807 56 S HN 1.111 nan 8.310 nan 0.000 0.499 57 G N 2.964 111.800 108.800 0.059 0.000 2.241 57 G HA2 -0.239 3.706 3.960 -0.026 0.000 0.244 57 G HA3 -0.239 3.706 3.960 -0.026 0.000 0.244 57 G C 0.145 175.081 174.900 0.060 0.000 0.998 57 G CA 0.008 45.139 45.100 0.052 0.000 0.621 57 G HN 1.112 nan 8.290 nan 0.000 0.519 58 V N 2.936 122.889 119.914 0.065 0.000 2.614 58 V HA 0.414 4.518 4.120 -0.026 0.000 0.291 58 V C -1.156 175.029 176.094 0.151 0.000 1.049 58 V CA -1.060 61.284 62.300 0.073 0.000 1.038 58 V CB 1.082 32.915 31.823 0.018 0.000 0.980 58 V HN 0.179 nan 8.190 nan 0.000 0.481 59 P HA 0.015 nan 4.420 nan 0.000 0.266 59 P C 0.845 178.279 177.300 0.224 0.000 1.193 59 P CA 0.199 63.444 63.100 0.242 0.000 0.770 59 P CB 0.454 32.340 31.700 0.310 0.000 0.836 60 S N 3.067 118.823 115.700 0.093 0.000 2.507 60 S HA -0.170 4.284 4.470 -0.026 0.000 0.235 60 S C 1.504 176.091 174.600 -0.021 0.000 0.988 60 S CA 0.467 58.693 58.200 0.044 0.000 0.944 60 S CB -0.667 62.540 63.200 0.012 0.000 0.762 60 S HN 0.548 nan 8.310 nan 0.000 0.526 61 R N -0.020 120.413 120.500 -0.112 0.000 2.237 61 R HA 0.102 4.427 4.340 -0.026 0.000 0.219 61 R C -0.352 175.719 176.300 -0.382 0.000 1.080 61 R CA 0.418 56.345 56.100 -0.287 0.000 0.995 61 R CB -0.635 29.405 30.300 -0.433 0.000 0.875 61 R HN 0.433 nan 8.270 nan 0.000 0.462 62 F N 1.968 121.880 119.950 -0.064 0.000 2.394 62 F HA 0.303 4.812 4.527 -0.030 0.000 0.340 62 F C 0.470 176.209 175.800 -0.101 0.000 1.105 62 F CA -0.355 57.590 58.000 -0.092 0.000 1.124 62 F CB 1.642 40.610 39.000 -0.054 0.000 1.145 62 F HN 0.077 nan 8.300 nan 0.000 0.505 63 S N 1.296 117.010 115.700 0.023 0.000 2.550 63 S HA 0.909 5.363 4.470 -0.026 0.000 0.270 63 S C -0.804 173.738 174.600 -0.097 0.000 1.145 63 S CA -0.812 57.368 58.200 -0.033 0.000 0.852 63 S CB 1.712 64.879 63.200 -0.055 0.000 1.119 63 S HN 0.976 nan 8.310 nan 0.000 0.465 64 G N 0.357 109.122 108.800 -0.059 0.000 2.563 64 G HA2 0.791 4.735 3.960 -0.026 0.000 0.302 64 G HA3 0.791 4.735 3.960 -0.026 0.000 0.302 64 G C -0.828 174.097 174.900 0.041 0.000 1.301 64 G CA -0.430 44.652 45.100 -0.030 0.000 0.965 64 G HN 1.693 nan 8.290 nan 0.000 0.480 65 S N -1.031 114.730 115.700 0.101 0.000 2.625 65 S HA 0.959 5.413 4.470 -0.026 0.000 0.271 65 S C -0.131 174.536 174.600 0.113 0.000 1.161 65 S CA 0.011 58.258 58.200 0.078 0.000 0.820 65 S CB 1.691 64.895 63.200 0.007 0.000 1.137 65 S HN 2.681 nan 8.310 nan 0.000 0.470 66 G N -0.266 108.528 108.800 -0.011 0.000 2.392 66 G HA2 0.447 4.391 3.960 -0.026 0.000 0.677 66 G HA3 0.447 4.391 3.960 -0.026 0.000 0.677 66 G C -0.685 174.000 174.900 -0.359 0.000 1.334 66 G CA -0.100 44.837 45.100 -0.271 0.000 0.961 66 G HN 1.903 nan 8.290 nan 0.000 0.616 67 S N -1.097 114.159 115.700 -0.741 0.000 2.586 67 S HA 0.781 5.235 4.470 -0.026 0.000 0.277 67 S C 0.896 175.247 174.600 -0.415 0.000 1.131 67 S CA 1.398 59.374 58.200 -0.372 0.000 0.848 67 S CB 0.899 64.029 63.200 -0.116 0.000 1.091 67 S HN 3.039 nan 8.310 nan 0.000 0.453 68 G N 2.570 111.328 108.800 -0.070 0.000 3.031 68 G HA2 -0.323 3.621 3.960 -0.026 0.000 0.289 68 G HA3 -0.323 3.621 3.960 -0.026 0.000 0.289 68 G C 0.917 175.865 174.900 0.079 0.000 1.393 68 G CA 1.332 46.419 45.100 -0.022 0.000 1.010 68 G HN 2.009 nan 8.290 nan 0.000 0.579 69 T N -1.695 112.830 114.554 -0.048 0.000 3.003 69 T HA 0.574 4.908 4.350 -0.026 0.000 0.261 69 T C 0.409 175.110 174.700 0.002 0.000 1.003 69 T CA 1.247 63.393 62.100 0.077 0.000 0.917 69 T CB 1.103 70.003 68.868 0.054 0.000 1.084 69 T HN 0.482 nan 8.240 nan 0.000 0.522 70 E N 0.595 120.582 120.200 -0.356 0.000 2.176 70 E HA 0.692 5.026 4.350 -0.026 0.000 0.267 70 E C -1.638 174.542 176.600 -0.699 0.000 0.893 70 E CA -0.616 55.603 56.400 -0.302 0.000 0.761 70 E CB 1.200 30.783 29.700 -0.195 0.000 1.133 70 E HN 0.340 nan 8.360 nan 0.000 0.409 71 F N 0.653 120.674 119.950 0.119 0.000 2.601 71 F HA 0.591 5.101 4.527 -0.028 0.000 0.309 71 F C 0.010 176.001 175.800 0.319 0.000 1.089 71 F CA -0.823 57.302 58.000 0.208 0.000 0.940 71 F CB 2.267 41.400 39.000 0.222 0.000 1.273 71 F HN 0.278 nan 8.300 nan 0.000 0.450 72 T N 0.708 115.520 114.554 0.431 0.000 2.903 72 T HA 0.730 5.065 4.350 -0.026 0.000 0.299 72 T C -1.787 172.833 174.700 -0.134 0.000 1.093 72 T CA -0.817 61.393 62.100 0.183 0.000 1.002 72 T CB 2.067 70.953 68.868 0.030 0.000 1.127 72 T HN 0.729 nan 8.240 nan 0.000 0.488 73 L N 1.804 122.668 121.223 -0.598 0.000 2.381 73 L HA 0.658 4.982 4.340 -0.026 0.000 0.274 73 L C -1.153 175.418 176.870 -0.498 0.000 0.988 73 L CA -0.361 53.936 54.840 -0.905 0.000 0.824 73 L CB 1.965 42.901 42.059 -1.871 0.000 1.263 73 L HN 0.991 nan 8.230 nan 0.000 0.410 74 T N 5.853 120.210 114.554 -0.327 0.000 2.841 74 T HA 0.586 4.920 4.350 -0.026 0.000 0.283 74 T C -0.173 174.376 174.700 -0.252 0.000 1.000 74 T CA -0.298 61.651 62.100 -0.251 0.000 0.977 74 T CB 1.782 70.544 68.868 -0.177 0.000 0.979 74 T HN 0.413 nan 8.240 nan 0.000 0.446 75 I N 2.985 123.380 120.570 -0.292 0.000 2.390 75 I HA 0.176 4.330 4.170 -0.026 0.000 0.283 75 I C 1.666 177.601 176.117 -0.302 0.000 1.016 75 I CA -0.563 60.502 61.300 -0.392 0.000 1.151 75 I CB 1.656 39.393 38.000 -0.439 0.000 1.293 75 I HN 0.798 nan 8.210 nan 0.000 0.458 76 S N 2.974 118.508 115.700 -0.277 0.000 2.387 76 S HA -0.158 4.296 4.470 -0.026 0.000 0.230 76 S C 1.010 175.504 174.600 -0.177 0.000 1.035 76 S CA 1.367 59.450 58.200 -0.194 0.000 1.014 76 S CB -0.105 62.996 63.200 -0.165 0.000 0.836 76 S HN 0.682 nan 8.310 nan 0.000 0.466 77 T N 0.978 115.402 114.554 -0.217 0.000 3.355 77 T HA 0.385 4.719 4.350 -0.026 0.000 0.324 77 T C -0.753 173.823 174.700 -0.206 0.000 0.932 77 T CA -0.683 61.315 62.100 -0.170 0.000 1.032 77 T CB 0.393 69.186 68.868 -0.125 0.000 1.027 77 T HN 0.351 nan 8.240 nan 0.000 0.456 78 L N 5.732 126.836 121.223 -0.197 0.000 2.540 78 L HA 0.332 4.657 4.340 -0.026 0.000 0.276 78 L C 0.836 177.604 176.870 -0.170 0.000 1.212 78 L CA 0.336 55.032 54.840 -0.239 0.000 0.893 78 L CB 0.285 42.182 42.059 -0.270 0.000 1.138 78 L HN 0.613 nan 8.230 nan 0.000 0.491 79 R N 4.345 124.742 120.500 -0.172 0.000 2.902 79 R HA 0.365 4.689 4.340 -0.026 0.000 0.258 79 R C -1.939 174.356 176.300 -0.007 0.000 1.071 79 R CA -1.890 54.179 56.100 -0.052 0.000 1.024 79 R CB 0.279 30.570 30.300 -0.015 0.000 1.184 79 R HN 0.304 nan 8.270 nan 0.000 0.492 80 P HA -0.178 nan 4.420 nan 0.000 0.215 80 P C 0.652 178.113 177.300 0.268 0.000 1.157 80 P CA 1.289 64.565 63.100 0.295 0.000 0.874 80 P CB 0.252 32.062 31.700 0.184 0.000 0.790 81 E N -0.649 119.644 120.200 0.154 0.000 2.472 81 E HA -0.125 4.210 4.350 -0.026 0.000 0.200 81 E C 0.909 177.596 176.600 0.145 0.000 1.046 81 E CA 0.851 57.338 56.400 0.144 0.000 0.871 81 E CB -0.698 29.075 29.700 0.122 0.000 0.806 81 E HN 0.391 nan 8.360 nan 0.000 0.533 82 D N -0.512 119.937 120.400 0.083 0.000 2.349 82 D HA -0.031 4.593 4.640 -0.026 0.000 0.215 82 D C -0.074 176.258 176.300 0.053 0.000 1.016 82 D CA 0.074 54.142 54.000 0.113 0.000 0.870 82 D CB -0.137 40.673 40.800 0.016 0.000 0.917 82 D HN 0.087 nan 8.370 nan 0.000 0.524 83 F N 1.475 121.535 119.950 0.184 0.000 2.512 83 F HA 0.392 4.905 4.527 -0.022 0.000 0.350 83 F C 0.917 176.797 175.800 0.134 0.000 1.212 83 F CA -0.275 57.826 58.000 0.168 0.000 1.099 83 F CB 0.059 39.125 39.000 0.111 0.000 1.238 83 F HN -0.159 nan 8.300 nan 0.000 0.600 84 A N 1.516 124.486 122.820 0.250 0.000 2.588 84 A HA 0.789 5.094 4.320 -0.026 0.000 0.309 84 A C -0.797 176.806 177.584 0.032 0.000 1.173 84 A CA -0.795 51.286 52.037 0.074 0.000 0.631 84 A CB 0.767 19.704 19.000 -0.104 0.000 1.364 84 A HN 0.201 nan 8.150 nan 0.000 0.526 85 T N 0.931 115.424 114.554 -0.102 0.000 2.794 85 T HA 0.629 4.963 4.350 -0.026 0.000 0.280 85 T C -1.474 173.050 174.700 -0.293 0.000 0.987 85 T CA 0.274 62.314 62.100 -0.100 0.000 0.993 85 T CB 0.316 69.141 68.868 -0.071 0.000 0.939 85 T HN 0.331 nan 8.240 nan 0.000 0.449 86 Y N 1.696 121.945 120.300 -0.085 0.000 2.387 86 Y HA 0.604 5.140 4.550 -0.023 0.000 0.336 86 Y C -0.418 175.446 175.900 -0.061 0.000 1.067 86 Y CA -1.014 57.132 58.100 0.076 0.000 1.114 86 Y CB 1.142 39.716 38.460 0.191 0.000 1.208 86 Y HN 0.581 nan 8.280 nan 0.000 0.458 87 Y N 0.789 121.390 120.300 0.502 0.000 2.512 87 Y HA 0.592 5.126 4.550 -0.027 0.000 0.348 87 Y C -0.208 175.887 175.900 0.326 0.000 0.990 87 Y CA -1.351 56.982 58.100 0.389 0.000 1.033 87 Y CB 1.656 40.307 38.460 0.319 0.000 1.259 87 Y HN 0.757 nan 8.280 nan 0.000 0.461 88 c N 0.873 119.544 118.600 0.119 0.000 2.470 88 c HA 0.867 5.422 4.570 -0.026 0.000 0.341 88 c C -0.782 173.207 174.090 -0.169 0.000 1.190 88 c CA -0.737 55.320 56.329 -0.453 0.000 1.904 88 c CB 1.436 43.279 42.510 -1.111 0.000 2.354 88 c HN 0.903 nan 8.230 nan 0.000 0.509 89 Q N 1.179 120.781 119.800 -0.331 0.000 2.309 89 Q HA 0.508 4.832 4.340 -0.026 0.000 0.273 89 Q C -1.621 174.110 176.000 -0.448 0.000 1.040 89 Q CA -0.106 55.417 55.803 -0.467 0.000 0.834 89 Q CB 2.181 30.517 28.738 -0.671 0.000 1.345 89 Q HN 0.935 nan 8.270 nan 0.000 0.414 90 Q N 2.528 122.091 119.800 -0.396 0.000 2.293 90 Q HA 0.513 4.837 4.340 -0.026 0.000 0.261 90 Q C -1.187 174.603 176.000 -0.350 0.000 0.960 90 Q CA -0.430 55.172 55.803 -0.334 0.000 0.882 90 Q CB 1.469 30.088 28.738 -0.197 0.000 1.275 90 Q HN 0.626 nan 8.270 nan 0.000 0.445 91 L N 1.963 122.936 121.223 -0.417 0.000 3.209 91 L HA 0.312 4.636 4.340 -0.026 0.000 0.279 91 L C 0.440 177.075 176.870 -0.391 0.000 1.301 91 L CA -0.016 54.394 54.840 -0.716 0.000 1.004 91 L CB -0.186 41.383 42.059 -0.818 0.000 1.402 91 L HN 0.915 nan 8.230 nan 0.000 0.577 92 H N -0.219 118.641 119.070 -0.351 0.000 2.451 92 H HA 0.311 4.853 4.556 -0.024 0.000 0.294 92 H C -0.074 174.924 175.328 -0.550 0.000 1.028 92 H CA 0.649 56.425 56.048 -0.454 0.000 1.349 92 H CB 0.433 29.879 29.762 -0.527 0.000 1.444 92 H HN 0.091 nan 8.280 nan 0.000 0.538 93 F N -0.811 119.058 119.950 -0.134 0.000 2.579 93 F HA 0.357 4.868 4.527 -0.026 0.000 0.324 93 F C -0.924 174.814 175.800 -0.104 0.000 1.058 93 F CA -1.073 56.836 58.000 -0.153 0.000 0.944 93 F CB 1.014 40.005 39.000 -0.015 0.000 1.245 93 F HN -0.139 nan 8.300 nan 0.000 0.477 94 Y N 2.208 122.645 120.300 0.228 0.000 2.342 94 Y HA 0.457 4.992 4.550 -0.025 0.000 0.334 94 Y C -1.766 174.175 175.900 0.069 0.000 1.067 94 Y CA -2.409 55.727 58.100 0.059 0.000 1.128 94 Y CB 0.344 38.785 38.460 -0.031 0.000 1.200 94 Y HN 0.295 nan 8.280 nan 0.000 0.464 95 P HA 0.167 nan 4.420 nan 0.000 0.276 95 P C -1.145 176.273 177.300 0.196 0.000 1.244 95 P CA -0.433 62.772 63.100 0.175 0.000 0.801 95 P CB 0.866 32.627 31.700 0.103 0.000 1.006 96 H N 0.118 119.251 119.070 0.105 0.000 2.944 96 H HA 0.182 4.724 4.556 -0.024 0.000 0.278 96 H C 0.251 175.525 175.328 -0.091 0.000 1.083 96 H CA -0.452 55.573 56.048 -0.038 0.000 1.479 96 H CB 0.216 29.934 29.762 -0.073 0.000 1.486 96 H HN 0.344 nan 8.280 nan 0.000 0.493 97 T N 3.336 117.894 114.554 0.007 0.000 2.882 97 T HA 0.262 4.596 4.350 -0.026 0.000 0.287 97 T C -0.098 174.483 174.700 -0.199 0.000 0.992 97 T CA -0.602 61.488 62.100 -0.017 0.000 1.076 97 T CB 0.932 69.821 68.868 0.035 0.000 0.961 97 T HN 0.211 nan 8.240 nan 0.000 0.490 98 F N 0.529 120.491 119.950 0.020 0.000 2.458 98 F HA 0.608 5.119 4.527 -0.026 0.000 0.330 98 F C 1.206 177.041 175.800 0.059 0.000 1.082 98 F CA -0.582 57.428 58.000 0.015 0.000 0.995 98 F CB 1.339 40.313 39.000 -0.044 0.000 1.170 98 F HN 0.802 nan 8.300 nan 0.000 0.478 99 G N 0.285 109.251 108.800 0.278 0.000 2.621 99 G HA2 0.373 4.317 3.960 -0.026 0.000 0.271 99 G HA3 0.373 4.317 3.960 -0.026 0.000 0.271 99 G C 0.950 176.041 174.900 0.319 0.000 1.236 99 G CA -0.262 44.969 45.100 0.218 0.000 0.958 99 G HN 0.910 nan 8.290 nan 0.000 0.512 100 G N -1.549 107.387 108.800 0.227 0.000 2.744 100 G HA2 0.476 4.421 3.960 -0.026 0.000 0.211 100 G HA3 0.476 4.421 3.960 -0.026 0.000 0.211 100 G C 0.968 176.000 174.900 0.219 0.000 1.143 100 G CA 0.949 46.184 45.100 0.226 0.000 0.788 100 G HN 1.955 nan 8.290 nan 0.000 0.534 101 G N -1.671 107.200 108.800 0.119 0.000 2.692 101 G HA2 0.104 4.049 3.960 -0.026 0.000 0.686 101 G HA3 0.104 4.049 3.960 -0.026 0.000 0.686 101 G C -0.574 174.274 174.900 -0.087 0.000 1.243 101 G CA -0.361 44.577 45.100 -0.271 0.000 0.782 101 G HN 0.560 nan 8.290 nan 0.000 0.625 102 T N 2.694 117.209 114.554 -0.065 0.000 2.812 102 T HA 0.590 4.924 4.350 -0.026 0.000 0.282 102 T C 0.226 174.987 174.700 0.102 0.000 0.990 102 T CA -0.688 61.455 62.100 0.072 0.000 0.960 102 T CB 1.374 70.331 68.868 0.148 0.000 0.948 102 T HN 0.567 nan 8.240 nan 0.000 0.438 103 R N 3.062 123.621 120.500 0.099 0.000 2.207 103 R HA 0.459 4.783 4.340 -0.026 0.000 0.334 103 R C -1.041 175.377 176.300 0.197 0.000 1.013 103 R CA -0.371 55.811 56.100 0.137 0.000 0.858 103 R CB 0.895 31.256 30.300 0.101 0.000 1.094 103 R HN 0.418 nan 8.270 nan 0.000 0.457 104 V N 5.247 125.326 119.914 0.275 0.000 2.347 104 V HA 0.183 4.287 4.120 -0.026 0.000 0.280 104 V C 0.215 176.582 176.094 0.455 0.000 1.021 104 V CA -0.802 61.687 62.300 0.314 0.000 0.847 104 V CB 1.352 33.343 31.823 0.279 0.000 0.990 104 V HN 0.718 nan 8.190 nan 0.000 0.444 105 D N 3.877 124.550 120.400 0.455 0.000 2.553 105 D HA 0.461 5.085 4.640 -0.026 0.000 0.249 105 D C -0.457 176.012 176.300 0.281 0.000 1.062 105 D CA -0.824 53.429 54.000 0.421 0.000 1.085 105 D CB 2.008 43.046 40.800 0.397 0.000 1.350 105 D HN 0.188 nan 8.370 nan 0.000 0.575 106 V N 0.748 120.537 119.914 -0.209 0.000 2.488 106 V HA 0.222 4.326 4.120 -0.026 0.000 0.277 106 V C 1.026 176.999 176.094 -0.203 0.000 1.046 106 V CA -0.527 61.479 62.300 -0.490 0.000 0.986 106 V CB 0.466 31.830 31.823 -0.766 0.000 0.989 106 V HN 0.476 nan 8.190 nan 0.000 0.475 107 R N 5.465 125.911 120.500 -0.090 0.000 2.490 107 R HA 0.583 4.907 4.340 -0.026 0.000 0.280 107 R C 0.002 176.113 176.300 -0.315 0.000 1.077 107 R CA -0.373 55.664 56.100 -0.106 0.000 1.065 107 R CB 0.646 30.986 30.300 0.068 0.000 1.003 107 R HN 0.964 nan 8.270 nan 0.000 0.470 108 R N 0.017 120.205 120.500 -0.520 0.000 2.747 108 R HA 0.279 4.603 4.340 -0.026 0.000 0.272 108 R C -1.081 175.101 176.300 -0.198 0.000 1.032 108 R CA -0.895 54.972 56.100 -0.389 0.000 0.896 108 R CB 0.452 30.443 30.300 -0.514 0.000 1.253 108 R HN 0.617 nan 8.270 nan 0.000 0.461 109 T N -0.772 113.743 114.554 -0.064 0.000 2.903 109 T HA 0.211 4.545 4.350 -0.026 0.000 0.314 109 T C 0.681 175.495 174.700 0.189 0.000 1.078 109 T CA -0.726 61.411 62.100 0.062 0.000 1.114 109 T CB 0.710 69.605 68.868 0.045 0.000 0.987 109 T HN 0.334 nan 8.240 nan 0.000 0.548 110 V N 1.964 122.027 119.914 0.248 0.000 2.673 110 V HA 0.431 4.535 4.120 -0.026 0.000 0.303 110 V C 0.766 177.024 176.094 0.274 0.000 1.046 110 V CA 0.225 62.721 62.300 0.326 0.000 1.126 110 V CB -0.052 31.897 31.823 0.210 0.000 0.934 110 V HN 1.252 nan 8.190 nan 0.000 0.487 111 A N 4.652 127.682 122.820 0.350 0.000 2.385 111 A HA 0.814 5.118 4.320 -0.026 0.000 0.290 111 A C -0.011 177.717 177.584 0.239 0.000 1.094 111 A CA -0.178 52.007 52.037 0.246 0.000 0.729 111 A CB 1.155 20.278 19.000 0.206 0.000 1.194 111 A HN 1.298 nan 8.150 nan 0.000 0.442 112 A N 4.338 127.258 122.820 0.167 0.000 2.407 112 A HA 0.699 5.003 4.320 -0.026 0.000 0.248 112 A C -2.164 175.424 177.584 0.007 0.000 1.082 112 A CA -1.160 50.926 52.037 0.082 0.000 0.785 112 A CB -0.264 18.791 19.000 0.092 0.000 1.020 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.209 nan 4.420 nan 0.000 0.277 113 P C -0.592 176.710 177.300 0.002 0.000 1.240 113 P CA -0.205 62.901 63.100 0.010 0.000 0.798 113 P CB 1.022 32.613 31.700 -0.182 0.000 0.979 114 S N 0.756 116.504 115.700 0.080 0.000 2.457 114 S HA 0.367 4.821 4.470 -0.026 0.000 0.289 114 S C 0.113 174.682 174.600 -0.053 0.000 1.163 114 S CA -0.555 57.639 58.200 -0.011 0.000 1.078 114 S CB 0.536 63.839 63.200 0.173 0.000 0.987 114 S HN 0.196 nan 8.310 nan 0.000 0.482 115 V N 4.326 124.041 119.914 -0.332 0.000 2.581 115 V HA 0.665 4.769 4.120 -0.026 0.000 0.303 115 V C -0.944 174.805 176.094 -0.575 0.000 1.041 115 V CA -0.635 61.513 62.300 -0.253 0.000 0.907 115 V CB 0.959 32.659 31.823 -0.205 0.000 0.994 115 V HN 0.766 nan 8.190 nan 0.000 0.442 116 F N 3.510 123.381 119.950 -0.133 0.000 2.601 116 F HA 0.667 5.178 4.527 -0.027 0.000 0.309 116 F C -0.366 175.187 175.800 -0.410 0.000 1.089 116 F CA -0.659 57.166 58.000 -0.292 0.000 0.940 116 F CB 1.940 40.712 39.000 -0.380 0.000 1.273 116 F HN 0.336 nan 8.300 nan 0.000 0.450 117 I N 2.376 122.781 120.570 -0.276 0.000 2.509 117 I HA 0.594 4.748 4.170 -0.026 0.000 0.293 117 I C -1.791 174.124 176.117 -0.337 0.000 1.020 117 I CA -0.730 60.489 61.300 -0.135 0.000 1.088 117 I CB 1.350 39.446 38.000 0.158 0.000 1.267 117 I HN 0.442 nan 8.210 nan 0.000 0.430 118 F N 8.214 128.297 119.950 0.222 0.000 2.427 118 F HA 0.528 5.039 4.527 -0.027 0.000 0.348 118 F C -2.100 173.666 175.800 -0.056 0.000 1.125 118 F CA -2.374 55.654 58.000 0.047 0.000 0.989 118 F CB 1.108 40.133 39.000 0.043 0.000 1.165 118 F HN 0.256 nan 8.300 nan 0.000 0.442 119 P HA 0.156 nan 4.420 nan 0.000 0.272 119 P C -2.604 174.568 177.300 -0.214 0.000 1.240 119 P CA -1.231 61.560 63.100 -0.515 0.000 0.791 119 P CB 0.314 31.345 31.700 -1.115 0.000 0.978 120 P HA 0.030 nan 4.420 nan 0.000 0.272 120 P C 0.016 177.200 177.300 -0.193 0.000 1.230 120 P CA 0.030 62.967 63.100 -0.272 0.000 0.788 120 P CB 0.332 31.734 31.700 -0.496 0.000 0.949 121 S N 0.016 115.633 115.700 -0.138 0.000 2.610 121 S HA 0.168 4.622 4.470 -0.026 0.000 0.273 121 S C 0.813 175.371 174.600 -0.070 0.000 1.274 121 S CA -0.481 57.664 58.200 -0.090 0.000 1.023 121 S CB 0.562 63.717 63.200 -0.075 0.000 0.962 121 S HN 0.302 nan 8.310 nan 0.000 0.523 122 D N 0.981 121.359 120.400 -0.036 0.000 2.144 122 D HA -0.124 4.500 4.640 -0.026 0.000 0.199 122 D C 1.678 177.967 176.300 -0.019 0.000 0.984 122 D CA 1.385 55.377 54.000 -0.012 0.000 0.834 122 D CB -0.214 40.586 40.800 0.001 0.000 0.955 122 D HN 0.870 nan 8.370 nan 0.000 0.465 123 E N 0.505 120.688 120.200 -0.028 0.000 2.051 123 E HA -0.221 4.114 4.350 -0.026 0.000 0.192 123 E C 2.011 178.591 176.600 -0.033 0.000 0.991 123 E CA 0.880 57.264 56.400 -0.027 0.000 0.799 123 E CB 0.051 29.732 29.700 -0.031 0.000 0.748 123 E HN 0.259 nan 8.360 nan 0.000 0.449 124 Q N 0.452 120.222 119.800 -0.050 0.000 2.084 124 Q HA -0.156 4.169 4.340 -0.026 0.000 0.202 124 Q C 2.416 178.384 176.000 -0.052 0.000 0.978 124 Q CA 1.022 56.791 55.803 -0.057 0.000 0.844 124 Q CB -0.102 28.587 28.738 -0.083 0.000 0.898 124 Q HN 0.371 nan 8.270 nan 0.000 0.426 125 L N 1.283 122.474 121.223 -0.053 0.000 2.197 125 L HA -0.228 4.096 4.340 -0.026 0.000 0.215 125 L C 2.314 179.183 176.870 -0.002 0.000 1.095 125 L CA 1.654 56.478 54.840 -0.027 0.000 0.764 125 L CB -0.497 41.567 42.059 0.008 0.000 0.897 125 L HN 0.353 nan 8.230 nan 0.000 0.436 126 K N -0.732 119.665 120.400 -0.004 0.000 2.404 126 K HA 0.035 4.339 4.320 -0.026 0.000 0.194 126 K C 1.709 178.306 176.600 -0.004 0.000 1.023 126 K CA 0.928 57.216 56.287 0.002 0.000 1.094 126 K CB 0.121 32.623 32.500 0.003 0.000 0.841 126 K HN 0.244 nan 8.250 nan 0.000 0.523 127 S N 0.275 115.968 115.700 -0.012 0.000 2.481 127 S HA 0.102 4.557 4.470 -0.026 0.000 0.231 127 S C 1.494 176.088 174.600 -0.010 0.000 0.996 127 S CA 0.765 58.957 58.200 -0.014 0.000 0.942 127 S CB -0.326 62.861 63.200 -0.022 0.000 0.768 127 S HN 0.604 nan 8.310 nan 0.000 0.520 128 G N -0.027 108.769 108.800 -0.006 0.000 2.201 128 G HA2 -0.137 3.808 3.960 -0.026 0.000 0.212 128 G HA3 -0.137 3.808 3.960 -0.026 0.000 0.212 128 G C 0.196 175.096 174.900 -0.001 0.000 0.994 128 G CA 0.292 45.393 45.100 0.002 0.000 0.644 128 G HN 1.306 nan 8.290 nan 0.000 0.508 129 T N -1.622 112.919 114.554 -0.021 0.000 2.883 129 T HA 0.882 5.216 4.350 -0.026 0.000 0.296 129 T C -0.721 173.927 174.700 -0.086 0.000 1.117 129 T CA 0.541 62.620 62.100 -0.036 0.000 1.006 129 T CB 1.995 70.841 68.868 -0.037 0.000 1.191 129 T HN 1.834 nan 8.240 nan 0.000 0.508 130 A N 1.751 124.494 122.820 -0.127 0.000 2.335 130 A HA 0.715 5.019 4.320 -0.026 0.000 0.304 130 A C -0.316 177.126 177.584 -0.237 0.000 1.118 130 A CA -0.720 51.156 52.037 -0.268 0.000 0.757 130 A CB 1.367 20.061 19.000 -0.510 0.000 1.188 130 A HN 0.783 nan 8.150 nan 0.000 0.460 131 S N 1.082 116.652 115.700 -0.218 0.000 2.456 131 S HA 0.539 4.993 4.470 -0.026 0.000 0.316 131 S C -0.374 174.132 174.600 -0.157 0.000 1.089 131 S CA -0.543 57.558 58.200 -0.165 0.000 1.101 131 S CB 1.313 64.452 63.200 -0.102 0.000 0.995 131 S HN 1.419 nan 8.310 nan 0.000 0.468 132 V N 4.971 124.786 119.914 -0.165 0.000 2.495 132 V HA 0.886 4.991 4.120 -0.026 0.000 0.298 132 V C -0.358 175.802 176.094 0.109 0.000 1.031 132 V CA -0.557 61.734 62.300 -0.015 0.000 0.871 132 V CB 1.443 33.278 31.823 0.019 0.000 0.988 132 V HN 0.705 nan 8.190 nan 0.000 0.432 133 V N 5.986 126.132 119.914 0.388 0.000 2.769 133 V HA 0.784 4.889 4.120 -0.026 0.000 0.312 133 V C -0.541 175.968 176.094 0.692 0.000 1.061 133 V CA -0.411 62.218 62.300 0.548 0.000 0.931 133 V CB 1.438 33.480 31.823 0.366 0.000 1.010 133 V HN 1.253 nan 8.190 nan 0.000 0.433 134 c N 6.517 125.487 118.600 0.615 0.000 2.379 134 c HA 0.816 5.371 4.570 -0.026 0.000 0.323 134 c C -0.586 173.661 174.090 0.260 0.000 1.262 134 c CA -0.610 55.881 56.329 0.270 0.000 1.581 134 c CB 0.488 42.902 42.510 -0.161 0.000 2.221 134 c HN 1.121 nan 8.230 nan 0.000 0.497 135 L N 6.633 128.014 121.223 0.263 0.000 2.313 135 L HA 0.755 5.080 4.340 -0.026 0.000 0.283 135 L C -1.278 175.750 176.870 0.263 0.000 1.013 135 L CA -0.095 54.930 54.840 0.309 0.000 0.816 135 L CB 1.280 43.596 42.059 0.429 0.000 1.236 135 L HN 0.568 nan 8.230 nan 0.000 0.419 136 L N 5.245 126.610 121.223 0.237 0.000 2.295 136 L HA 0.501 4.826 4.340 -0.026 0.000 0.281 136 L C -0.400 176.709 176.870 0.398 0.000 1.018 136 L CA -0.066 54.904 54.840 0.217 0.000 0.841 136 L CB 0.882 42.968 42.059 0.046 0.000 1.218 136 L HN 0.635 nan 8.230 nan 0.000 0.424 137 N N 2.601 121.520 118.700 0.365 0.000 2.421 137 N HA 0.338 5.062 4.740 -0.026 0.000 0.285 137 N C -0.466 175.199 175.510 0.258 0.000 1.027 137 N CA -0.294 52.941 53.050 0.308 0.000 0.918 137 N CB 0.640 39.309 38.487 0.303 0.000 1.152 137 N HN 0.514 nan 8.380 nan 0.000 0.485 138 N N 1.747 120.518 118.700 0.119 0.000 2.642 138 N HA -0.238 4.486 4.740 -0.026 0.000 0.269 138 N C -1.288 174.272 175.510 0.083 0.000 1.073 138 N CA 0.433 53.496 53.050 0.021 0.000 0.748 138 N CB -1.235 37.278 38.487 0.043 0.000 0.894 138 N HN 0.394 nan 8.380 nan 0.000 0.548 139 F N -0.756 119.229 119.950 0.059 0.000 2.594 139 F HA 0.855 5.366 4.527 -0.027 0.000 0.335 139 F C -0.454 175.478 175.800 0.221 0.000 1.058 139 F CA -1.355 56.644 58.000 -0.003 0.000 0.981 139 F CB 1.142 39.948 39.000 -0.323 0.000 1.289 139 F HN 0.051 nan 8.300 nan 0.000 0.490 140 Y N 1.521 122.050 120.300 0.380 0.000 2.465 140 Y HA 0.432 4.966 4.550 -0.027 0.000 0.323 140 Y C -3.009 173.196 175.900 0.510 0.000 1.191 140 Y CA -2.132 56.213 58.100 0.409 0.000 1.082 140 Y CB 2.113 40.695 38.460 0.203 0.000 1.334 140 Y HN 0.545 nan 8.280 nan 0.000 0.449 141 P HA 0.140 nan 4.420 nan 0.000 0.275 141 P C 0.175 177.490 177.300 0.025 0.000 1.270 141 P CA 0.018 62.669 63.100 -0.748 0.000 0.791 141 P CB 1.131 32.483 31.700 -0.580 0.000 1.089 142 R N -0.214 120.167 120.500 -0.198 0.000 2.081 142 R HA -0.120 4.204 4.340 -0.026 0.000 0.235 142 R C 0.198 176.552 176.300 0.090 0.000 1.131 142 R CA 1.187 57.122 56.100 -0.276 0.000 0.960 142 R CB -0.437 29.397 30.300 -0.778 0.000 0.856 142 R HN 0.489 nan 8.270 nan 0.000 0.436 143 E N 0.317 120.517 120.200 -0.001 0.000 2.498 143 E HA 0.130 4.464 4.350 -0.026 0.000 0.252 143 E C -1.002 175.620 176.600 0.035 0.000 1.025 143 E CA 0.593 56.990 56.400 -0.005 0.000 0.938 143 E CB 1.179 30.841 29.700 -0.064 0.000 0.947 143 E HN 0.376 nan 8.360 nan 0.000 0.478 144 A N 3.652 126.463 122.820 -0.014 0.000 2.549 144 A HA 0.643 4.947 4.320 -0.026 0.000 0.297 144 A C -1.035 176.490 177.584 -0.097 0.000 1.061 144 A CA -0.847 51.123 52.037 -0.112 0.000 0.690 144 A CB 1.710 20.449 19.000 -0.435 0.000 1.287 144 A HN 0.300 nan 8.150 nan 0.000 0.402 145 K N 1.652 121.985 120.400 -0.112 0.000 2.426 145 K HA 0.611 4.915 4.320 -0.026 0.000 0.254 145 K C -1.735 174.793 176.600 -0.119 0.000 0.936 145 K CA -0.321 55.913 56.287 -0.087 0.000 0.801 145 K CB 1.904 34.363 32.500 -0.069 0.000 1.139 145 K HN 0.504 nan 8.250 nan 0.000 0.424 146 V N 4.341 124.189 119.914 -0.110 0.000 2.459 146 V HA 0.368 4.473 4.120 -0.026 0.000 0.295 146 V C -0.498 175.498 176.094 -0.163 0.000 1.029 146 V CA -0.689 61.501 62.300 -0.184 0.000 0.874 146 V CB 1.749 33.451 31.823 -0.200 0.000 0.985 146 V HN 0.692 nan 8.190 nan 0.000 0.438 147 Q N 3.392 123.057 119.800 -0.224 0.000 2.310 147 Q HA 0.388 4.712 4.340 -0.026 0.000 0.270 147 Q C -1.587 174.312 176.000 -0.168 0.000 1.025 147 Q CA -0.442 55.288 55.803 -0.121 0.000 0.772 147 Q CB 2.505 31.201 28.738 -0.069 0.000 1.253 147 Q HN 0.722 nan 8.270 nan 0.000 0.450 148 W N 2.495 123.793 121.300 -0.002 0.000 2.376 148 W HA 0.420 5.064 4.660 -0.026 0.000 0.322 148 W C 0.081 176.579 176.519 -0.035 0.000 1.160 148 W CA -0.327 57.018 57.345 0.000 0.000 1.218 148 W CB 1.130 30.607 29.460 0.027 0.000 1.205 148 W HN 0.205 nan 8.180 nan 0.000 0.559 149 K N 2.072 122.606 120.400 0.224 0.000 2.468 149 K HA 0.613 4.917 4.320 -0.026 0.000 0.252 149 K C -1.590 174.980 176.600 -0.050 0.000 0.932 149 K CA -1.043 55.272 56.287 0.046 0.000 0.794 149 K CB 2.616 35.106 32.500 -0.016 0.000 1.241 149 K HN 0.131 nan 8.250 nan 0.000 0.428 150 V N 2.717 122.520 119.914 -0.185 0.000 2.443 150 V HA 0.135 4.240 4.120 -0.026 0.000 0.293 150 V C -0.567 175.302 176.094 -0.374 0.000 1.021 150 V CA -0.717 61.321 62.300 -0.437 0.000 0.848 150 V CB 1.377 32.885 31.823 -0.525 0.000 0.998 150 V HN 0.873 nan 8.190 nan 0.000 0.424 151 D N 3.981 124.183 120.400 -0.331 0.000 2.708 151 D HA -0.249 4.375 4.640 -0.026 0.000 0.236 151 D C 1.081 177.304 176.300 -0.130 0.000 1.146 151 D CA 1.435 55.326 54.000 -0.181 0.000 0.662 151 D CB -0.999 39.746 40.800 -0.092 0.000 1.059 151 D HN 1.004 nan 8.370 nan 0.000 0.428 152 N N -2.445 116.179 118.700 -0.127 0.000 2.863 152 N HA -0.303 4.421 4.740 -0.026 0.000 0.245 152 N C -0.065 175.400 175.510 -0.075 0.000 1.001 152 N CA 0.848 53.847 53.050 -0.085 0.000 0.901 152 N CB -0.523 37.926 38.487 -0.062 0.000 1.124 152 N HN 0.462 nan 8.380 nan 0.000 0.582 153 A N 1.054 123.813 122.820 -0.100 0.000 2.289 153 A HA 0.509 4.813 4.320 -0.026 0.000 0.298 153 A C 0.144 177.693 177.584 -0.058 0.000 1.208 153 A CA -0.390 51.598 52.037 -0.081 0.000 0.845 153 A CB 0.907 19.840 19.000 -0.111 0.000 1.125 153 A HN 0.325 nan 8.150 nan 0.000 0.517 154 L N 2.680 123.886 121.223 -0.027 0.000 2.462 154 L HA 0.187 4.511 4.340 -0.026 0.000 0.272 154 L C 0.066 176.945 176.870 0.015 0.000 1.166 154 L CA 0.524 55.366 54.840 0.003 0.000 0.880 154 L CB 0.415 42.477 42.059 0.005 0.000 1.142 154 L HN 0.663 nan 8.230 nan 0.000 0.473 155 Q N 3.589 123.424 119.800 0.058 0.000 2.259 155 Q HA 0.454 4.779 4.340 -0.026 0.000 0.249 155 Q C -0.644 175.401 176.000 0.074 0.000 0.914 155 Q CA -0.158 55.680 55.803 0.058 0.000 0.904 155 Q CB 1.647 30.439 28.738 0.091 0.000 1.213 155 Q HN 0.715 nan 8.270 nan 0.000 0.428 156 S N -0.464 115.262 115.700 0.044 0.000 2.543 156 S HA 0.563 5.017 4.470 -0.026 0.000 0.271 156 S C 0.291 174.910 174.600 0.031 0.000 1.148 156 S CA 0.411 58.639 58.200 0.047 0.000 0.914 156 S CB 1.002 64.223 63.200 0.035 0.000 1.096 156 S HN 0.879 nan 8.310 nan 0.000 0.471 157 G N 3.735 112.557 108.800 0.036 0.000 2.179 157 G HA2 -0.254 3.690 3.960 -0.026 0.000 0.260 157 G HA3 -0.254 3.690 3.960 -0.026 0.000 0.260 157 G C 0.038 174.945 174.900 0.012 0.000 0.977 157 G CA 0.626 45.740 45.100 0.024 0.000 0.641 157 G HN 1.272 nan 8.290 nan 0.000 0.533 158 N N -0.017 118.685 118.700 0.002 0.000 2.351 158 N HA 0.425 5.149 4.740 -0.026 0.000 0.254 158 N C 0.132 175.602 175.510 -0.066 0.000 1.241 158 N CA 0.512 53.544 53.050 -0.031 0.000 0.883 158 N CB 0.420 38.880 38.487 -0.046 0.000 1.202 158 N HN 0.908 nan 8.380 nan 0.000 0.512 159 S N -1.197 114.495 115.700 -0.014 0.000 2.595 159 S HA 0.650 5.104 4.470 -0.026 0.000 0.281 159 S C -1.038 173.604 174.600 0.070 0.000 1.117 159 S CA -0.727 57.475 58.200 0.003 0.000 0.873 159 S CB 2.493 65.745 63.200 0.087 0.000 1.108 159 S HN 0.122 nan 8.310 nan 0.000 0.477 160 Q N 0.243 120.098 119.800 0.092 0.000 2.416 160 Q HA 0.562 4.886 4.340 -0.026 0.000 0.281 160 Q C -1.515 174.565 176.000 0.133 0.000 1.067 160 Q CA -0.750 55.109 55.803 0.095 0.000 0.809 160 Q CB 2.742 31.515 28.738 0.060 0.000 1.418 160 Q HN 0.905 nan 8.270 nan 0.000 0.411 161 E N -0.501 119.772 120.200 0.121 0.000 2.429 161 E HA 0.767 5.101 4.350 -0.026 0.000 0.276 161 E C -1.367 175.298 176.600 0.108 0.000 0.953 161 E CA -0.945 55.536 56.400 0.134 0.000 0.787 161 E CB 2.063 31.851 29.700 0.147 0.000 1.307 161 E HN 0.495 nan 8.360 nan 0.000 0.458 162 S N -0.024 115.746 115.700 0.116 0.000 2.556 162 S HA 0.658 5.112 4.470 -0.026 0.000 0.271 162 S C -0.997 173.677 174.600 0.124 0.000 1.135 162 S CA -0.771 57.490 58.200 0.103 0.000 0.858 162 S CB 1.575 64.825 63.200 0.084 0.000 1.114 162 S HN 0.431 nan 8.310 nan 0.000 0.468 163 V N 2.173 122.159 119.914 0.120 0.000 2.715 163 V HA 0.704 4.808 4.120 -0.026 0.000 0.310 163 V C 0.811 176.985 176.094 0.133 0.000 1.054 163 V CA -0.533 61.855 62.300 0.147 0.000 0.928 163 V CB 1.829 33.738 31.823 0.143 0.000 1.007 163 V HN 1.166 nan 8.190 nan 0.000 0.437 164 T N 0.053 114.689 114.554 0.136 0.000 2.788 164 T HA 0.405 4.740 4.350 -0.026 0.000 0.280 164 T C -0.026 174.761 174.700 0.146 0.000 0.984 164 T CA -0.564 61.596 62.100 0.101 0.000 0.972 164 T CB 1.063 69.961 68.868 0.050 0.000 1.039 164 T HN 0.563 nan 8.240 nan 0.000 0.530 165 E N 0.550 120.799 120.200 0.081 0.000 2.349 165 E HA 0.112 4.446 4.350 -0.026 0.000 0.262 165 E C 0.070 176.634 176.600 -0.059 0.000 1.088 165 E CA -0.371 56.078 56.400 0.082 0.000 0.899 165 E CB 0.913 30.638 29.700 0.042 0.000 1.044 165 E HN 0.735 nan 8.360 nan 0.000 0.420 166 Q N 1.691 121.387 119.800 -0.173 0.000 2.286 166 Q HA -0.095 4.229 4.340 -0.026 0.000 0.290 166 Q C -0.665 175.135 176.000 -0.334 0.000 1.049 166 Q CA 0.177 55.617 55.803 -0.605 0.000 0.923 166 Q CB 0.399 28.807 28.738 -0.550 0.000 1.183 166 Q HN 0.331 nan 8.270 nan 0.000 0.383 167 D N 1.486 121.678 120.400 -0.347 0.000 2.458 167 D HA -0.054 4.571 4.640 -0.026 0.000 0.243 167 D C 0.950 177.135 176.300 -0.191 0.000 1.146 167 D CA 0.691 54.562 54.000 -0.214 0.000 0.877 167 D CB 0.889 41.574 40.800 -0.192 0.000 1.176 167 D HN 0.613 nan 8.370 nan 0.000 0.461 168 S N 3.143 118.763 115.700 -0.133 0.000 2.423 168 S HA -0.166 4.288 4.470 -0.026 0.000 0.231 168 S C 1.333 175.864 174.600 -0.115 0.000 1.014 168 S CA 0.830 58.961 58.200 -0.115 0.000 0.965 168 S CB -0.043 63.113 63.200 -0.073 0.000 0.785 168 S HN 0.516 nan 8.310 nan 0.000 0.495 169 K N 1.222 121.558 120.400 -0.107 0.000 2.141 169 K HA 0.079 4.383 4.320 -0.026 0.000 0.202 169 K C 1.340 177.874 176.600 -0.111 0.000 1.045 169 K CA 1.109 57.340 56.287 -0.093 0.000 0.971 169 K CB -0.102 32.356 32.500 -0.070 0.000 0.795 169 K HN 0.557 nan 8.250 nan 0.000 0.459 170 D N -0.796 119.529 120.400 -0.125 0.000 2.398 170 D HA 0.069 4.693 4.640 -0.026 0.000 0.210 170 D C -0.172 176.015 176.300 -0.189 0.000 1.094 170 D CA -0.074 53.847 54.000 -0.131 0.000 0.839 170 D CB 0.534 41.277 40.800 -0.095 0.000 0.963 170 D HN -0.105 nan 8.370 nan 0.000 0.506 171 S N -0.756 114.800 115.700 -0.240 0.000 3.521 171 S HA -0.185 4.269 4.470 -0.026 0.000 0.328 171 S C 0.531 174.920 174.600 -0.352 0.000 1.165 171 S CA 1.091 59.092 58.200 -0.331 0.000 0.941 171 S CB -2.542 60.432 63.200 -0.377 0.000 0.951 171 S HN 0.847 nan 8.310 nan 0.000 0.539 172 T N -1.465 112.905 114.554 -0.307 0.000 2.923 172 T HA 0.773 5.108 4.350 -0.026 0.000 0.281 172 T C -0.342 174.040 174.700 -0.530 0.000 0.995 172 T CA -0.649 61.289 62.100 -0.268 0.000 0.985 172 T CB 1.133 69.915 68.868 -0.144 0.000 1.114 172 T HN 0.168 nan 8.240 nan 0.000 0.548 173 Y N -0.834 119.195 120.300 -0.451 0.000 2.562 173 Y HA 0.671 5.205 4.550 -0.027 0.000 0.343 173 Y C 0.408 175.821 175.900 -0.812 0.000 1.025 173 Y CA -0.885 56.858 58.100 -0.594 0.000 1.082 173 Y CB 2.674 40.706 38.460 -0.713 0.000 1.264 173 Y HN 0.751 nan 8.280 nan 0.000 0.478 174 S N 1.729 117.308 115.700 -0.202 0.000 2.549 174 S HA 0.701 5.155 4.470 -0.026 0.000 0.280 174 S C -1.761 172.985 174.600 0.243 0.000 1.109 174 S CA -0.744 57.484 58.200 0.048 0.000 0.905 174 S CB 1.804 65.045 63.200 0.069 0.000 1.081 174 S HN 0.568 nan 8.310 nan 0.000 0.477 175 L N 1.600 123.074 121.223 0.419 0.000 2.401 175 L HA 0.822 5.146 4.340 -0.026 0.000 0.266 175 L C -0.906 176.109 176.870 0.241 0.000 0.991 175 L CA -0.163 54.872 54.840 0.325 0.000 0.818 175 L CB 2.127 44.410 42.059 0.373 0.000 1.321 175 L HN 0.647 nan 8.230 nan 0.000 0.413 176 S N 2.159 117.978 115.700 0.198 0.000 2.561 176 S HA 0.629 5.083 4.470 -0.026 0.000 0.303 176 S C -1.119 173.607 174.600 0.210 0.000 1.110 176 S CA -0.383 57.938 58.200 0.201 0.000 1.034 176 S CB 1.513 64.813 63.200 0.167 0.000 1.010 176 S HN 0.673 nan 8.310 nan 0.000 0.482 177 S N 3.109 118.972 115.700 0.273 0.000 2.500 177 S HA 0.728 5.183 4.470 -0.026 0.000 0.301 177 S C -0.937 173.950 174.600 0.478 0.000 1.092 177 S CA -0.356 58.062 58.200 0.363 0.000 1.030 177 S CB 1.306 64.750 63.200 0.407 0.000 1.031 177 S HN 0.696 nan 8.310 nan 0.000 0.483 178 T N 4.898 119.639 114.554 0.312 0.000 2.809 178 T HA 0.431 4.765 4.350 -0.026 0.000 0.284 178 T C -0.975 173.652 174.700 -0.121 0.000 0.992 178 T CA -0.398 61.779 62.100 0.128 0.000 0.957 178 T CB 0.996 69.900 68.868 0.059 0.000 0.942 178 T HN 0.535 nan 8.240 nan 0.000 0.439 179 L N 4.145 125.045 121.223 -0.538 0.000 2.264 179 L HA 0.607 4.932 4.340 -0.026 0.000 0.289 179 L C -0.268 176.363 176.870 -0.398 0.000 1.044 179 L CA 0.248 54.619 54.840 -0.783 0.000 0.807 179 L CB 0.951 42.027 42.059 -1.638 0.000 1.192 179 L HN 0.547 nan 8.230 nan 0.000 0.425 180 T N 6.756 121.168 114.554 -0.236 0.000 2.779 180 T HA 0.662 4.996 4.350 -0.026 0.000 0.280 180 T C -0.316 174.330 174.700 -0.090 0.000 0.987 180 T CA -0.311 61.703 62.100 -0.142 0.000 0.966 180 T CB 0.747 69.561 68.868 -0.090 0.000 0.933 180 T HN 0.477 nan 8.240 nan 0.000 0.442 181 L N 1.879 123.065 121.223 -0.062 0.000 2.309 181 L HA 0.653 4.977 4.340 -0.026 0.000 0.261 181 L C 0.638 177.522 176.870 0.024 0.000 1.021 181 L CA -1.267 53.581 54.840 0.014 0.000 0.823 181 L CB 2.127 44.249 42.059 0.106 0.000 1.366 181 L HN 0.667 nan 8.230 nan 0.000 0.423 182 S N -0.472 115.263 115.700 0.058 0.000 2.603 182 S HA 0.146 4.600 4.470 -0.026 0.000 0.268 182 S C 0.769 175.426 174.600 0.095 0.000 1.317 182 S CA -0.412 57.820 58.200 0.054 0.000 1.012 182 S CB 1.486 64.719 63.200 0.055 0.000 0.926 182 S HN 0.759 nan 8.310 nan 0.000 0.539 183 K N 1.479 121.927 120.400 0.080 0.000 2.026 183 K HA -0.128 4.176 4.320 -0.026 0.000 0.208 183 K C 2.257 178.954 176.600 0.161 0.000 1.048 183 K CA 1.421 57.786 56.287 0.130 0.000 0.929 183 K CB -0.991 31.561 32.500 0.088 0.000 0.713 183 K HN 0.787 nan 8.250 nan 0.000 0.439 184 A N 1.599 124.479 122.820 0.100 0.000 1.903 184 A HA -0.254 4.050 4.320 -0.026 0.000 0.219 184 A C 1.735 179.370 177.584 0.085 0.000 1.191 184 A CA 2.312 54.392 52.037 0.073 0.000 0.638 184 A CB -0.826 18.202 19.000 0.047 0.000 0.823 184 A HN 0.477 nan 8.150 nan 0.000 0.451 185 D N -2.088 118.392 120.400 0.133 0.000 2.144 185 D HA -0.123 4.501 4.640 -0.026 0.000 0.200 185 D C 1.681 178.171 176.300 0.317 0.000 0.978 185 D CA 1.425 55.543 54.000 0.197 0.000 0.833 185 D CB -0.465 40.468 40.800 0.221 0.000 0.961 185 D HN 0.595 nan 8.370 nan 0.000 0.470 186 Y N 2.170 122.583 120.300 0.187 0.000 2.181 186 Y HA -0.171 4.363 4.550 -0.026 0.000 0.288 186 Y C 1.849 177.882 175.900 0.222 0.000 1.146 186 Y CA 1.450 59.692 58.100 0.236 0.000 1.164 186 Y CB -0.008 38.496 38.460 0.074 0.000 0.982 186 Y HN -0.061 nan 8.280 nan 0.000 0.515 187 E N 0.637 120.841 120.200 0.007 0.000 2.274 187 E HA -0.139 4.196 4.350 -0.026 0.000 0.194 187 E C 1.175 177.699 176.600 -0.127 0.000 0.996 187 E CA 1.171 57.508 56.400 -0.106 0.000 0.840 187 E CB -0.219 29.474 29.700 -0.011 0.000 0.772 187 E HN 0.685 nan 8.360 nan 0.000 0.491 188 K N 0.549 120.847 120.400 -0.170 0.000 2.446 188 K HA 0.191 4.495 4.320 -0.026 0.000 0.203 188 K C -0.042 176.200 176.600 -0.597 0.000 1.027 188 K CA 0.056 56.139 56.287 -0.339 0.000 1.166 188 K CB 0.144 32.428 32.500 -0.362 0.000 0.869 188 K HN 0.121 nan 8.250 nan 0.000 0.504 189 H N -0.526 118.523 119.070 -0.035 0.000 2.894 189 H HA 0.262 4.803 4.556 -0.026 0.000 0.368 189 H C 0.253 175.533 175.328 -0.081 0.000 1.181 189 H CA -0.931 55.063 56.048 -0.090 0.000 1.146 189 H CB 2.552 32.219 29.762 -0.158 0.000 1.839 189 H HN -0.107 nan 8.280 nan 0.000 0.557 190 K N 0.280 120.669 120.400 -0.018 0.000 2.309 190 K HA 0.227 4.531 4.320 -0.026 0.000 0.210 190 K C -0.608 175.950 176.600 -0.070 0.000 1.114 190 K CA 0.325 56.606 56.287 -0.010 0.000 0.912 190 K CB 0.661 33.152 32.500 -0.016 0.000 1.198 190 K HN 0.318 nan 8.250 nan 0.000 0.471 191 V N 2.574 122.354 119.914 -0.223 0.000 2.432 191 V HA 0.317 4.421 4.120 -0.026 0.000 0.275 191 V C -0.939 174.826 176.094 -0.549 0.000 1.043 191 V CA -0.665 61.478 62.300 -0.262 0.000 0.925 191 V CB 0.344 32.064 31.823 -0.172 0.000 0.985 191 V HN 0.109 nan 8.190 nan 0.000 0.466 192 Y N 3.389 123.418 120.300 -0.451 0.000 2.328 192 Y HA 0.560 5.095 4.550 -0.027 0.000 0.337 192 Y C 0.555 176.316 175.900 -0.231 0.000 0.966 192 Y CA -0.686 57.173 58.100 -0.401 0.000 1.136 192 Y CB 1.596 39.561 38.460 -0.826 0.000 1.170 192 Y HN 0.788 nan 8.280 nan 0.000 0.470 193 E N 1.697 121.931 120.200 0.057 0.000 2.293 193 E HA 0.576 4.910 4.350 -0.026 0.000 0.270 193 E C -1.572 175.031 176.600 0.004 0.000 0.879 193 E CA -1.050 55.367 56.400 0.028 0.000 0.756 193 E CB 2.066 31.739 29.700 -0.044 0.000 1.208 193 E HN 0.521 nan 8.360 nan 0.000 0.428 194 c N 2.662 121.153 118.600 -0.181 0.000 2.301 194 c HA 0.397 4.952 4.570 -0.026 0.000 0.323 194 c C -0.373 173.521 174.090 -0.327 0.000 1.265 194 c CA -0.256 55.764 56.329 -0.514 0.000 1.503 194 c CB -0.039 42.065 42.510 -0.677 0.000 2.195 194 c HN 0.927 nan 8.230 nan 0.000 0.477 195 E N 4.581 124.601 120.200 -0.300 0.000 2.133 195 E HA 0.589 4.923 4.350 -0.026 0.000 0.274 195 E C -1.226 175.249 176.600 -0.208 0.000 0.930 195 E CA -0.367 55.912 56.400 -0.201 0.000 0.770 195 E CB 1.381 30.998 29.700 -0.137 0.000 1.104 195 E HN 0.646 nan 8.360 nan 0.000 0.403 196 V N 4.156 123.961 119.914 -0.181 0.000 2.398 196 V HA 0.313 4.417 4.120 -0.026 0.000 0.286 196 V C -0.098 175.923 176.094 -0.123 0.000 1.026 196 V CA -0.588 61.609 62.300 -0.172 0.000 0.868 196 V CB 1.807 33.514 31.823 -0.193 0.000 0.982 196 V HN 0.725 nan 8.190 nan 0.000 0.443 197 T N 4.472 118.960 114.554 -0.110 0.000 2.770 197 T HA 0.607 4.941 4.350 -0.026 0.000 0.283 197 T C -0.890 173.781 174.700 -0.049 0.000 0.988 197 T CA -0.282 61.773 62.100 -0.076 0.000 0.957 197 T CB 0.536 69.358 68.868 -0.076 0.000 0.930 197 T HN 0.880 nan 8.240 nan 0.000 0.443 198 H N 0.887 119.871 119.070 -0.143 0.000 3.079 198 H HA 0.285 4.825 4.556 -0.026 0.000 0.356 198 H C 0.836 176.114 175.328 -0.084 0.000 1.221 198 H CA -0.534 55.425 56.048 -0.148 0.000 1.185 198 H CB 1.545 31.177 29.762 -0.216 0.000 1.882 198 H HN 0.494 nan 8.280 nan 0.000 0.543 199 Q N 2.424 121.743 119.800 -0.802 0.000 2.173 199 Q HA -0.126 4.199 4.340 -0.026 0.000 0.208 199 Q C 1.367 177.264 176.000 -0.172 0.000 0.989 199 Q CA 1.951 57.489 55.803 -0.442 0.000 0.872 199 Q CB -0.266 28.195 28.738 -0.461 0.000 0.909 199 Q HN 0.889 nan 8.270 nan 0.000 0.420 200 G N -0.393 108.426 108.800 0.031 0.000 2.920 200 G HA2 0.140 4.084 3.960 -0.026 0.000 0.208 200 G HA3 0.140 4.084 3.960 -0.026 0.000 0.208 200 G C 0.119 175.100 174.900 0.135 0.000 1.159 200 G CA -0.156 45.062 45.100 0.197 0.000 0.784 200 G HN 0.124 nan 8.290 nan 0.000 0.535 201 L N 1.404 122.683 121.223 0.093 0.000 2.298 201 L HA 0.222 4.546 4.340 -0.026 0.000 0.284 201 L C 1.657 178.528 176.870 0.002 0.000 1.013 201 L CA -0.585 54.279 54.840 0.040 0.000 0.824 201 L CB 1.944 44.020 42.059 0.028 0.000 1.221 201 L HN 0.160 nan 8.230 nan 0.000 0.418 202 S N 0.549 116.248 115.700 -0.001 0.000 2.400 202 S HA -0.080 4.374 4.470 -0.026 0.000 0.232 202 S C 0.855 175.443 174.600 -0.020 0.000 1.025 202 S CA 0.620 58.814 58.200 -0.011 0.000 0.993 202 S CB 0.015 63.211 63.200 -0.007 0.000 0.808 202 S HN 0.525 nan 8.310 nan 0.000 0.478 203 S N 1.490 117.177 115.700 -0.022 0.000 2.540 203 S HA 0.622 5.076 4.470 -0.026 0.000 0.275 203 S C -2.956 171.622 174.600 -0.037 0.000 1.123 203 S CA -1.529 56.653 58.200 -0.030 0.000 0.907 203 S CB 1.425 64.608 63.200 -0.028 0.000 1.081 203 S HN 0.061 nan 8.310 nan 0.000 0.476 204 P HA 0.071 nan 4.420 nan 0.000 0.264 204 P C -1.184 176.077 177.300 -0.066 0.000 1.179 204 P CA -0.161 62.904 63.100 -0.059 0.000 0.763 204 P CB 0.284 31.946 31.700 -0.063 0.000 0.806 205 V N 2.229 122.093 119.914 -0.082 0.000 2.532 205 V HA 0.494 4.599 4.120 -0.026 0.000 0.295 205 V C 0.293 176.321 176.094 -0.110 0.000 1.041 205 V CA -0.299 61.946 62.300 -0.092 0.000 0.926 205 V CB 1.634 33.393 31.823 -0.107 0.000 0.992 205 V HN 0.449 nan 8.190 nan 0.000 0.457 206 T N 4.539 119.033 114.554 -0.099 0.000 2.809 206 T HA 0.461 4.795 4.350 -0.026 0.000 0.284 206 T C -0.505 174.139 174.700 -0.094 0.000 0.992 206 T CA -0.783 61.255 62.100 -0.103 0.000 0.957 206 T CB 1.147 69.966 68.868 -0.081 0.000 0.942 206 T HN 0.567 nan 8.240 nan 0.000 0.439 207 K N 2.525 122.863 120.400 -0.103 0.000 2.182 207 K HA 0.767 5.071 4.320 -0.026 0.000 0.262 207 K C -0.231 176.365 176.600 -0.007 0.000 0.957 207 K CA -0.693 55.553 56.287 -0.069 0.000 0.842 207 K CB 2.000 34.441 32.500 -0.099 0.000 1.099 207 K HN 0.795 nan 8.250 nan 0.000 0.438 208 S N 1.135 116.865 115.700 0.049 0.000 2.671 208 S HA 0.830 5.284 4.470 -0.026 0.000 0.277 208 S C -0.958 173.773 174.600 0.219 0.000 1.165 208 S CA -0.956 57.295 58.200 0.085 0.000 0.822 208 S CB 1.279 64.481 63.200 0.003 0.000 1.150 208 S HN 0.548 nan 8.310 nan 0.000 0.479 209 F N -1.099 118.939 119.950 0.147 0.000 2.678 209 F HA 0.694 5.205 4.527 -0.027 0.000 0.308 209 F C -1.730 174.189 175.800 0.198 0.000 1.118 209 F CA -1.024 57.064 58.000 0.147 0.000 0.959 209 F CB 1.025 40.115 39.000 0.150 0.000 1.305 209 F HN 0.511 nan 8.300 nan 0.000 0.443 210 N N 2.391 121.311 118.700 0.367 0.000 2.444 210 N HA 0.241 4.965 4.740 -0.026 0.000 0.262 210 N C -0.792 174.975 175.510 0.429 0.000 0.974 210 N CA -0.631 52.572 53.050 0.255 0.000 0.933 210 N CB 2.025 40.599 38.487 0.146 0.000 1.137 210 N HN 0.783 nan 8.380 nan 0.000 0.498 211 R N 1.198 121.957 120.500 0.432 0.000 2.485 211 R HA 0.016 4.340 4.340 -0.026 0.000 0.304 211 R C 0.907 177.326 176.300 0.198 0.000 0.934 211 R CA 1.353 57.678 56.100 0.375 0.000 1.102 211 R CB -0.273 30.070 30.300 0.073 0.000 0.906 211 R HN 0.845 nan 8.270 nan 0.000 0.407 212 G N 2.692 111.603 108.800 0.184 0.000 2.162 212 G HA2 -0.297 3.648 3.960 -0.026 0.000 0.260 212 G HA3 -0.297 3.648 3.960 -0.026 0.000 0.260 212 G C -0.171 174.789 174.900 0.100 0.000 0.976 212 G CA 0.632 45.798 45.100 0.111 0.000 0.655 212 G HN 0.663 nan 8.290 nan 0.000 0.533 213 E N 0.000 120.281 120.200 0.135 0.000 2.725 213 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 213 E CA 0.000 56.467 56.400 0.111 0.000 0.976 213 E CB 0.000 29.766 29.700 0.109 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440