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 1hez_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRTSQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.034 0.000 2.045 1 D CA 0.000 54.015 54.000 0.026 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 I N 3.211 123.805 120.570 0.040 0.000 2.436 2 I HA 0.009 4.179 4.170 0.001 0.000 0.289 2 I C 0.962 177.102 176.117 0.038 0.000 1.083 2 I CA -0.139 61.188 61.300 0.045 0.000 1.372 2 I CB 0.756 38.791 38.000 0.058 0.000 1.408 2 I HN 0.088 nan 8.210 nan 0.000 0.516 3 Q N 6.962 126.786 119.800 0.040 0.000 2.289 3 Q HA 0.231 4.571 4.340 0.001 0.000 0.273 3 Q C -0.459 175.571 176.000 0.050 0.000 1.029 3 Q CA 0.274 56.103 55.803 0.044 0.000 0.896 3 Q CB 1.262 30.025 28.738 0.043 0.000 1.182 3 Q HN 0.462 nan 8.270 nan 0.000 0.385 4 M N 2.469 122.102 119.600 0.055 0.000 2.101 4 M HA 0.264 4.745 4.480 0.001 0.000 0.340 4 M C -0.435 175.916 176.300 0.086 0.000 1.057 4 M CA -0.350 54.989 55.300 0.065 0.000 0.984 4 M CB 1.176 33.811 32.600 0.058 0.000 1.560 4 M HN 0.250 nan 8.290 nan 0.000 0.435 5 T N 3.262 117.873 114.554 0.096 0.000 2.893 5 T HA 0.348 4.699 4.350 0.001 0.000 0.324 5 T C -0.117 174.664 174.700 0.135 0.000 1.082 5 T CA -0.435 61.728 62.100 0.105 0.000 0.983 5 T CB 1.100 70.021 68.868 0.088 0.000 1.005 5 T HN 0.518 nan 8.240 nan 0.000 0.475 6 Q N 2.749 122.643 119.800 0.157 0.000 2.290 6 Q HA 0.589 4.930 4.340 0.001 0.000 0.259 6 Q C -0.628 175.479 176.000 0.178 0.000 0.941 6 Q CA -0.499 55.428 55.803 0.206 0.000 0.912 6 Q CB 0.923 29.814 28.738 0.255 0.000 1.244 6 Q HN 0.790 nan 8.270 nan 0.000 0.441 7 S N 3.025 118.829 115.700 0.174 0.000 2.556 7 S HA 0.719 5.189 4.470 0.001 0.000 0.271 7 S C -2.873 171.795 174.600 0.115 0.000 1.135 7 S CA -1.350 56.927 58.200 0.130 0.000 0.858 7 S CB 2.024 65.284 63.200 0.101 0.000 1.114 7 S HN 0.384 nan 8.310 nan 0.000 0.468 8 P HA 0.410 nan 4.420 nan 0.000 0.277 8 P C 0.486 177.844 177.300 0.098 0.000 1.276 8 P CA -0.576 62.575 63.100 0.084 0.000 0.788 8 P CB 0.422 32.162 31.700 0.068 0.000 1.114 9 S N -1.499 114.253 115.700 0.087 0.000 2.362 9 S HA 0.033 4.504 4.470 0.001 0.000 0.221 9 S C 0.708 175.360 174.600 0.086 0.000 1.032 9 S CA 0.842 59.095 58.200 0.089 0.000 0.973 9 S CB -0.397 62.847 63.200 0.074 0.000 0.849 9 S HN 0.673 nan 8.310 nan 0.000 0.465 10 S N 0.245 115.995 115.700 0.083 0.000 2.564 10 S HA 0.773 5.244 4.470 0.001 0.000 0.274 10 S C -1.439 173.218 174.600 0.095 0.000 1.124 10 S CA -0.912 57.344 58.200 0.093 0.000 0.869 10 S CB 2.216 65.468 63.200 0.087 0.000 1.105 10 S HN 0.166 nan 8.310 nan 0.000 0.472 11 L N 0.898 122.190 121.223 0.115 0.000 2.493 11 L HA 0.747 5.088 4.340 0.001 0.000 0.265 11 L C -1.280 175.682 176.870 0.153 0.000 0.954 11 L CA -0.091 54.815 54.840 0.109 0.000 0.844 11 L CB 2.254 44.360 42.059 0.078 0.000 1.302 11 L HN 0.829 nan 8.230 nan 0.000 0.405 12 S N 3.606 119.399 115.700 0.155 0.000 2.438 12 S HA 0.949 5.420 4.470 0.001 0.000 0.316 12 S C -0.272 174.434 174.600 0.177 0.000 1.084 12 S CA -0.104 58.218 58.200 0.204 0.000 1.107 12 S CB 1.200 64.535 63.200 0.225 0.000 0.981 12 S HN 0.936 nan 8.310 nan 0.000 0.466 13 A N 2.687 125.642 122.820 0.226 0.000 2.486 13 A HA 0.932 5.253 4.320 0.001 0.000 0.289 13 A C -0.532 177.202 177.584 0.250 0.000 1.176 13 A CA -0.887 51.256 52.037 0.176 0.000 0.757 13 A CB 1.299 20.360 19.000 0.100 0.000 1.337 13 A HN 0.748 nan 8.150 nan 0.000 0.423 14 S N -0.376 115.428 115.700 0.173 0.000 2.513 14 S HA 0.572 5.043 4.470 0.001 0.000 0.299 14 S C -0.361 174.340 174.600 0.169 0.000 1.087 14 S CA -0.725 57.577 58.200 0.170 0.000 1.012 14 S CB 1.148 64.387 63.200 0.064 0.000 1.044 14 S HN 1.106 nan 8.310 nan 0.000 0.485 15 V N 2.713 122.763 119.914 0.226 0.000 2.717 15 V HA 0.249 4.370 4.120 0.001 0.000 0.302 15 V C 1.670 177.794 176.094 0.050 0.000 1.097 15 V CA 1.826 64.219 62.300 0.154 0.000 1.262 15 V CB -0.830 31.077 31.823 0.140 0.000 0.846 15 V HN 1.554 nan 8.190 nan 0.000 0.485 16 G N 3.365 112.164 108.800 -0.001 0.000 2.307 16 G HA2 -0.171 3.790 3.960 0.001 0.000 0.210 16 G HA3 -0.171 3.790 3.960 0.001 0.000 0.210 16 G C -0.011 174.860 174.900 -0.047 0.000 1.005 16 G CA 0.003 45.086 45.100 -0.028 0.000 0.634 16 G HN 0.665 nan 8.290 nan 0.000 0.496 17 D N 0.489 120.867 120.400 -0.037 0.000 2.363 17 D HA 0.394 5.035 4.640 0.001 0.000 0.240 17 D C 0.809 177.056 176.300 -0.088 0.000 1.236 17 D CA -0.007 53.965 54.000 -0.048 0.000 0.927 17 D CB 0.578 41.363 40.800 -0.024 0.000 1.150 17 D HN 0.457 nan 8.370 nan 0.000 0.458 18 R N 0.312 120.762 120.500 -0.083 0.000 2.312 18 R HA 0.435 4.775 4.340 0.001 0.000 0.311 18 R C -1.299 174.934 176.300 -0.113 0.000 1.004 18 R CA -0.534 55.500 56.100 -0.110 0.000 0.902 18 R CB 0.655 30.902 30.300 -0.089 0.000 1.073 18 R HN 0.131 nan 8.270 nan 0.000 0.457 19 V N 3.375 123.194 119.914 -0.158 0.000 2.555 19 V HA 0.406 4.527 4.120 0.001 0.000 0.302 19 V C -0.447 175.540 176.094 -0.177 0.000 1.038 19 V CA -0.562 61.641 62.300 -0.161 0.000 0.887 19 V CB 2.220 33.916 31.823 -0.212 0.000 0.991 19 V HN 0.841 nan 8.190 nan 0.000 0.434 20 T N 5.965 120.435 114.554 -0.139 0.000 2.890 20 T HA 0.619 4.970 4.350 0.001 0.000 0.295 20 T C -0.540 174.090 174.700 -0.118 0.000 0.993 20 T CA -0.125 61.894 62.100 -0.135 0.000 0.979 20 T CB 0.723 69.541 68.868 -0.083 0.000 0.967 20 T HN 0.391 nan 8.240 nan 0.000 0.441 21 I N 3.790 124.251 120.570 -0.180 0.000 2.389 21 I HA 0.407 4.578 4.170 0.001 0.000 0.288 21 I C 0.728 176.838 176.117 -0.011 0.000 0.999 21 I CA -0.826 60.406 61.300 -0.114 0.000 1.129 21 I CB 1.835 39.699 38.000 -0.226 0.000 1.288 21 I HN 0.595 nan 8.210 nan 0.000 0.444 22 T N 2.076 116.711 114.554 0.134 0.000 2.929 22 T HA 0.544 4.895 4.350 0.001 0.000 0.284 22 T C -0.655 174.269 174.700 0.374 0.000 1.014 22 T CA -0.707 61.538 62.100 0.242 0.000 1.051 22 T CB 1.863 70.820 68.868 0.148 0.000 1.028 22 T HN 0.654 nan 8.240 nan 0.000 0.485 23 c N 3.114 121.974 118.600 0.433 0.000 2.446 23 c HA 0.773 5.344 4.570 0.001 0.000 0.329 23 c C -0.318 173.947 174.090 0.290 0.000 1.166 23 c CA -0.716 55.816 56.329 0.339 0.000 1.341 23 c CB 0.482 43.135 42.510 0.238 0.000 1.970 23 c HN 1.177 nan 8.230 nan 0.000 0.452 24 R N 3.474 124.092 120.500 0.197 0.000 2.562 24 R HA 0.717 5.058 4.340 0.001 0.000 0.298 24 R C -0.189 176.192 176.300 0.134 0.000 0.961 24 R CA -0.017 56.176 56.100 0.156 0.000 0.881 24 R CB 1.594 31.954 30.300 0.099 0.000 1.159 24 R HN 0.856 nan 8.270 nan 0.000 0.450 25 T N 0.372 115.010 114.554 0.140 0.000 2.895 25 T HA 0.180 4.530 4.350 0.001 0.000 0.283 25 T C 1.294 176.034 174.700 0.066 0.000 1.014 25 T CA -0.330 61.833 62.100 0.104 0.000 1.037 25 T CB 1.767 70.714 68.868 0.132 0.000 1.006 25 T HN 0.664 nan 8.240 nan 0.000 0.468 26 S N 1.809 117.540 115.700 0.053 0.000 2.356 26 S HA -0.106 4.365 4.470 0.001 0.000 0.223 26 S C 0.795 175.414 174.600 0.032 0.000 1.032 26 S CA 0.648 58.872 58.200 0.040 0.000 1.005 26 S CB -0.778 62.445 63.200 0.039 0.000 0.867 26 S HN 1.003 nan 8.310 nan 0.000 0.449 27 Q N 0.286 120.105 119.800 0.031 0.000 2.458 27 Q HA 0.697 5.038 4.340 0.001 0.000 0.282 27 Q C -0.555 175.439 176.000 -0.011 0.000 1.106 27 Q CA -0.913 54.900 55.803 0.016 0.000 0.814 27 Q CB 1.464 30.220 28.738 0.030 0.000 1.425 27 Q HN 0.083 nan 8.270 nan 0.000 0.437 28 S N 0.130 115.804 115.700 -0.042 0.000 2.558 28 S HA 0.087 4.558 4.470 0.001 0.000 0.287 28 S C 0.293 174.731 174.600 -0.269 0.000 1.321 28 S CA 0.110 58.251 58.200 -0.099 0.000 1.048 28 S CB -0.081 63.060 63.200 -0.097 0.000 0.844 28 S HN 0.620 nan 8.310 nan 0.000 0.512 29 I N 2.833 123.242 120.570 -0.268 0.000 4.050 29 I HA 0.105 4.276 4.170 0.001 0.000 0.328 29 I C 0.914 176.882 176.117 -0.249 0.000 1.439 29 I CA 0.144 61.148 61.300 -0.494 0.000 1.099 29 I CB -0.278 37.647 38.000 -0.126 0.000 1.469 29 I HN 0.852 nan 8.210 nan 0.000 0.572 30 S N 2.325 117.934 115.700 -0.151 0.000 4.155 30 S HA -0.342 4.128 4.470 0.001 0.000 0.552 30 S C 1.173 175.791 174.600 0.030 0.000 1.869 30 S CA 2.410 60.595 58.200 -0.025 0.000 4.246 30 S CB -1.203 62.046 63.200 0.082 0.000 0.245 30 S HN 0.637 nan 8.310 nan 0.000 0.461 31 S N -0.560 115.020 115.700 -0.201 0.000 2.847 31 S HA 0.377 4.847 4.470 0.001 0.000 0.254 31 S C 0.123 174.459 174.600 -0.439 0.000 1.039 31 S CA 0.041 58.113 58.200 -0.213 0.000 1.113 31 S CB 0.026 63.069 63.200 -0.261 0.000 1.092 31 S HN 0.633 nan 8.310 nan 0.000 0.620 32 Y N 2.459 122.728 120.300 -0.051 0.000 2.758 32 Y HA 0.523 5.074 4.550 0.001 0.000 0.351 32 Y C 0.015 175.778 175.900 -0.229 0.000 1.214 32 Y CA -0.643 57.416 58.100 -0.069 0.000 1.983 32 Y CB -0.387 38.107 38.460 0.056 0.000 2.062 32 Y HN 0.272 nan 8.280 nan 0.000 0.416 33 L N 2.479 123.493 121.223 -0.348 0.000 2.365 33 L HA 0.569 4.909 4.340 0.001 0.000 0.273 33 L C -1.191 175.439 176.870 -0.400 0.000 1.000 33 L CA -0.691 53.822 54.840 -0.545 0.000 0.819 33 L CB 1.224 42.599 42.059 -1.141 0.000 1.284 33 L HN 0.228 nan 8.230 nan 0.000 0.418 34 N N 3.633 122.103 118.700 -0.383 0.000 2.269 34 N HA 0.426 5.167 4.740 0.001 0.000 0.304 34 N C -1.796 173.473 175.510 -0.401 0.000 1.072 34 N CA -0.264 52.620 53.050 -0.276 0.000 0.802 34 N CB 1.553 39.981 38.487 -0.097 0.000 1.348 34 N HN 0.527 nan 8.380 nan 0.000 0.484 35 W N 1.122 122.320 121.300 -0.170 0.000 2.529 35 W HA 0.460 5.121 4.660 0.002 0.000 0.321 35 W C -0.650 175.744 176.519 -0.209 0.000 1.047 35 W CA -0.568 56.754 57.345 -0.038 0.000 1.216 35 W CB 0.953 30.411 29.460 -0.003 0.000 1.357 35 W HN 0.383 nan 8.180 nan 0.000 0.489 36 Y N 1.455 122.020 120.300 0.443 0.000 2.485 36 Y HA 0.376 4.926 4.550 0.001 0.000 0.345 36 Y C 0.020 176.077 175.900 0.262 0.000 0.998 36 Y CA -1.290 57.000 58.100 0.317 0.000 1.059 36 Y CB 2.096 40.757 38.460 0.336 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 3.142 123.072 119.800 0.218 0.000 2.337 37 Q HA 0.427 4.768 4.340 0.001 0.000 0.266 37 Q C -1.605 174.366 176.000 -0.049 0.000 1.023 37 Q CA -0.822 54.910 55.803 -0.118 0.000 0.829 37 Q CB 2.212 30.841 28.738 -0.182 0.000 1.306 37 Q HN 0.838 nan 8.270 nan 0.000 0.449 38 Q N 3.124 122.840 119.800 -0.141 0.000 2.397 38 Q HA 0.487 4.827 4.340 0.001 0.000 0.275 38 Q C -1.624 174.335 176.000 -0.068 0.000 1.090 38 Q CA -0.662 55.126 55.803 -0.024 0.000 0.809 38 Q CB 2.057 30.860 28.738 0.108 0.000 1.362 38 Q HN 0.555 nan 8.270 nan 0.000 0.431 39 K N 2.829 123.220 120.400 -0.015 0.000 2.328 39 K HA 0.507 4.828 4.320 0.001 0.000 0.246 39 K C -2.633 173.978 176.600 0.018 0.000 0.955 39 K CA -2.174 54.113 56.287 -0.001 0.000 0.817 39 K CB 1.766 34.274 32.500 0.013 0.000 1.208 39 K HN 0.478 nan 8.250 nan 0.000 0.432 40 P HA -0.139 nan 4.420 nan 0.000 0.257 40 P C 0.274 177.587 177.300 0.021 0.000 1.153 40 P CA 1.308 64.425 63.100 0.028 0.000 0.762 40 P CB 0.095 31.815 31.700 0.033 0.000 0.743 41 G N 1.837 110.648 108.800 0.018 0.000 2.283 41 G HA2 -0.252 3.709 3.960 0.001 0.000 0.280 41 G HA3 -0.252 3.709 3.960 0.001 0.000 0.280 41 G C -0.009 174.898 174.900 0.010 0.000 1.029 41 G CA 0.102 45.209 45.100 0.011 0.000 0.840 41 G HN 0.499 nan 8.290 nan 0.000 0.505 42 K N -0.788 119.620 120.400 0.013 0.000 2.477 42 K HA 0.762 5.082 4.320 0.001 0.000 0.255 42 K C 0.198 176.806 176.600 0.015 0.000 0.952 42 K CA -0.209 56.086 56.287 0.014 0.000 0.826 42 K CB 2.035 34.546 32.500 0.019 0.000 1.331 42 K HN 0.621 nan 8.250 nan 0.000 0.437 43 A N 3.085 125.914 122.820 0.015 0.000 2.425 43 A HA 0.404 4.724 4.320 0.001 0.000 0.249 43 A C -1.836 175.773 177.584 0.041 0.000 1.084 43 A CA -0.846 51.201 52.037 0.015 0.000 0.781 43 A CB -0.597 18.412 19.000 0.014 0.000 1.019 43 A HN 0.405 nan 8.150 nan 0.000 0.490 44 P HA 0.423 nan 4.420 nan 0.000 0.270 44 P C -0.385 177.013 177.300 0.163 0.000 1.227 44 P CA -0.015 63.159 63.100 0.124 0.000 0.788 44 P CB 0.409 32.194 31.700 0.141 0.000 0.926 45 K N 1.324 121.848 120.400 0.205 0.000 2.427 45 K HA 0.412 4.733 4.320 0.001 0.000 0.252 45 K C -0.574 176.143 176.600 0.194 0.000 0.931 45 K CA -0.908 55.479 56.287 0.168 0.000 0.793 45 K CB 1.213 33.756 32.500 0.072 0.000 1.211 45 K HN 0.604 nan 8.250 nan 0.000 0.426 46 L N 4.152 125.444 121.223 0.115 0.000 2.410 46 L HA 0.283 4.623 4.340 0.001 0.000 0.273 46 L C 0.424 177.224 176.870 -0.117 0.000 1.152 46 L CA -0.023 54.726 54.840 -0.151 0.000 0.855 46 L CB 0.583 42.572 42.059 -0.116 0.000 1.129 46 L HN 0.881 nan 8.230 nan 0.000 0.463 47 L N 5.535 126.662 121.223 -0.160 0.000 2.453 47 L HA 0.322 4.663 4.340 0.001 0.000 0.190 47 L C 0.234 177.094 176.870 -0.017 0.000 1.093 47 L CA 0.366 55.138 54.840 -0.113 0.000 0.834 47 L CB 0.426 42.385 42.059 -0.167 0.000 1.090 47 L HN 0.506 nan 8.230 nan 0.000 0.489 48 I N -1.155 119.446 120.570 0.052 0.000 2.769 48 I HA 0.286 4.457 4.170 0.001 0.000 0.298 48 I C -1.297 174.899 176.117 0.131 0.000 1.128 48 I CA -0.857 60.507 61.300 0.106 0.000 1.031 48 I CB 2.554 40.644 38.000 0.151 0.000 1.235 48 I HN -0.011 nan 8.210 nan 0.000 0.423 49 Y N 2.688 122.968 120.300 -0.034 0.000 2.705 49 Y HA 0.770 5.320 4.550 0.001 0.000 0.332 49 Y C 0.563 176.435 175.900 -0.047 0.000 1.157 49 Y CA -1.271 56.788 58.100 -0.069 0.000 1.091 49 Y CB 0.782 39.206 38.460 -0.059 0.000 1.301 49 Y HN 0.707 nan 8.280 nan 0.000 0.488 50 A N 0.239 123.060 122.820 0.002 0.000 2.798 50 A HA 0.009 4.330 4.320 0.001 0.000 0.282 50 A C 1.693 179.167 177.584 -0.183 0.000 1.464 50 A CA 2.739 54.689 52.037 -0.146 0.000 0.844 50 A CB -2.264 16.627 19.000 -0.182 0.000 1.006 50 A HN 2.762 nan 8.150 nan 0.000 0.577 51 A N -3.671 119.062 122.820 -0.144 0.000 4.219 51 A HA -0.227 4.094 4.320 0.001 0.000 0.252 51 A C 2.253 179.870 177.584 0.054 0.000 0.737 51 A CA 3.017 55.037 52.037 -0.028 0.000 1.245 51 A CB -2.247 16.794 19.000 0.069 0.000 1.105 51 A HN 2.574 nan 8.150 nan 0.000 0.713 52 S N -2.589 113.073 115.700 -0.063 0.000 2.648 52 S HA 0.437 4.907 4.470 0.001 0.000 0.270 52 S C 0.431 174.937 174.600 -0.157 0.000 1.082 52 S CA 1.028 59.192 58.200 -0.059 0.000 1.116 52 S CB -0.117 63.062 63.200 -0.034 0.000 1.040 52 S HN 1.126 nan 8.310 nan 0.000 0.572 53 S N 3.293 118.785 115.700 -0.347 0.000 2.533 53 S HA 0.451 4.922 4.470 0.001 0.000 0.282 53 S C 0.024 174.379 174.600 -0.409 0.000 1.304 53 S CA -0.395 57.527 58.200 -0.464 0.000 1.063 53 S CB 0.263 62.970 63.200 -0.821 0.000 0.881 53 S HN 0.415 nan 8.310 nan 0.000 0.493 54 L N 2.530 123.668 121.223 -0.141 0.000 2.399 54 L HA 0.438 4.779 4.340 0.001 0.000 0.266 54 L C 0.412 177.361 176.870 0.132 0.000 1.114 54 L CA -0.897 53.943 54.840 0.000 0.000 0.804 54 L CB 0.523 42.602 42.059 0.032 0.000 1.146 54 L HN 0.523 nan 8.230 nan 0.000 0.451 55 Q N 1.674 121.576 119.800 0.171 0.000 2.293 55 Q HA 0.193 4.534 4.340 0.001 0.000 0.251 55 Q C -0.239 175.821 176.000 0.100 0.000 0.930 55 Q CA -0.391 55.520 55.803 0.179 0.000 0.893 55 Q CB 1.350 30.152 28.738 0.106 0.000 1.215 55 Q HN 0.674 nan 8.270 nan 0.000 0.425 56 S N 2.290 118.042 115.700 0.086 0.000 2.558 56 S HA 0.393 4.864 4.470 0.001 0.000 0.288 56 S C 0.973 175.603 174.600 0.050 0.000 1.318 56 S CA 0.038 58.275 58.200 0.061 0.000 1.056 56 S CB 0.511 63.741 63.200 0.050 0.000 0.853 56 S HN 1.539 nan 8.310 nan 0.000 0.505 57 G N 0.729 109.558 108.800 0.049 0.000 2.157 57 G HA2 -0.199 3.762 3.960 0.001 0.000 0.248 57 G HA3 -0.199 3.762 3.960 0.001 0.000 0.248 57 G C -0.094 174.840 174.900 0.058 0.000 0.979 57 G CA -0.075 45.053 45.100 0.048 0.000 0.650 57 G HN 1.192 nan 8.290 nan 0.000 0.529 58 V N 2.922 122.876 119.914 0.067 0.000 2.398 58 V HA 0.519 4.640 4.120 0.001 0.000 0.286 58 V C -1.370 174.811 176.094 0.146 0.000 1.026 58 V CA -1.535 60.820 62.300 0.091 0.000 0.868 58 V CB 1.727 33.576 31.823 0.044 0.000 0.982 58 V HN 0.265 nan 8.190 nan 0.000 0.443 59 P HA 0.060 nan 4.420 nan 0.000 0.266 59 P C 0.969 178.366 177.300 0.162 0.000 1.215 59 P CA 0.065 63.268 63.100 0.172 0.000 0.763 59 P CB 0.925 32.721 31.700 0.160 0.000 0.806 60 S N 3.699 119.443 115.700 0.073 0.000 2.504 60 S HA -0.260 4.211 4.470 0.001 0.000 0.257 60 S C 1.502 176.090 174.600 -0.020 0.000 0.986 60 S CA 1.024 59.246 58.200 0.036 0.000 0.965 60 S CB -0.857 62.348 63.200 0.009 0.000 0.744 60 S HN 0.675 nan 8.310 nan 0.000 0.523 61 R N -0.113 120.328 120.500 -0.099 0.000 2.316 61 R HA 0.168 4.509 4.340 0.001 0.000 0.202 61 R C -0.361 175.728 176.300 -0.353 0.000 1.029 61 R CA 0.354 56.301 56.100 -0.255 0.000 1.018 61 R CB -0.517 29.560 30.300 -0.371 0.000 0.888 61 R HN 0.452 nan 8.270 nan 0.000 0.471 62 F N 2.241 122.140 119.950 -0.085 0.000 2.385 62 F HA 0.275 4.802 4.527 0.001 0.000 0.360 62 F C 0.312 176.051 175.800 -0.103 0.000 1.122 62 F CA -0.618 57.313 58.000 -0.115 0.000 1.090 62 F CB 1.508 40.457 39.000 -0.085 0.000 1.150 62 F HN 0.074 nan 8.300 nan 0.000 0.472 63 S N 1.873 117.597 115.700 0.040 0.000 2.667 63 S HA 0.979 5.450 4.470 0.001 0.000 0.292 63 S C -0.495 174.090 174.600 -0.024 0.000 1.126 63 S CA -0.935 57.267 58.200 0.003 0.000 0.881 63 S CB 2.013 65.197 63.200 -0.026 0.000 1.132 63 S HN 0.767 nan 8.310 nan 0.000 0.492 64 G N -0.001 108.806 108.800 0.011 0.000 2.612 64 G HA2 0.719 4.680 3.960 0.001 0.000 0.298 64 G HA3 0.719 4.680 3.960 0.001 0.000 0.298 64 G C -0.919 174.032 174.900 0.084 0.000 1.336 64 G CA -0.521 44.622 45.100 0.071 0.000 0.953 64 G HN 1.489 nan 8.290 nan 0.000 0.482 65 S N -1.037 114.752 115.700 0.148 0.000 2.625 65 S HA 0.952 5.423 4.470 0.001 0.000 0.271 65 S C -0.107 174.610 174.600 0.195 0.000 1.161 65 S CA -0.116 58.153 58.200 0.116 0.000 0.820 65 S CB 1.658 64.887 63.200 0.047 0.000 1.137 65 S HN 2.683 nan 8.310 nan 0.000 0.470 66 G N -0.288 108.555 108.800 0.073 0.000 2.587 66 G HA2 0.401 4.362 3.960 0.001 0.000 0.686 66 G HA3 0.401 4.362 3.960 0.001 0.000 0.686 66 G C -0.653 174.159 174.900 -0.148 0.000 1.236 66 G CA -0.222 44.810 45.100 -0.114 0.000 0.820 66 G HN 1.682 nan 8.290 nan 0.000 0.645 67 S N -0.464 114.943 115.700 -0.488 0.000 2.547 67 S HA 0.898 5.369 4.470 0.001 0.000 0.270 67 S C 1.022 175.386 174.600 -0.393 0.000 1.150 67 S CA 1.401 59.453 58.200 -0.247 0.000 0.850 67 S CB 1.130 64.276 63.200 -0.090 0.000 1.118 67 S HN 2.957 nan 8.310 nan 0.000 0.461 68 G N 2.449 111.178 108.800 -0.119 0.000 3.487 68 G HA2 -0.328 3.633 3.960 0.001 0.000 0.295 68 G HA3 -0.328 3.633 3.960 0.001 0.000 0.295 68 G C 0.836 175.698 174.900 -0.064 0.000 1.454 68 G CA 1.495 46.535 45.100 -0.100 0.000 1.039 68 G HN 1.835 nan 8.290 nan 0.000 0.624 69 T N -2.148 112.295 114.554 -0.186 0.000 3.004 69 T HA 0.457 4.807 4.350 0.001 0.000 0.266 69 T C -0.027 174.586 174.700 -0.143 0.000 0.986 69 T CA 0.934 62.994 62.100 -0.067 0.000 0.902 69 T CB 0.888 69.734 68.868 -0.036 0.000 1.118 69 T HN 0.490 nan 8.240 nan 0.000 0.522 70 D N 0.709 120.815 120.400 -0.490 0.000 2.649 70 D HA 0.616 5.257 4.640 0.001 0.000 0.249 70 D C -1.349 174.490 176.300 -0.768 0.000 1.112 70 D CA -0.304 53.468 54.000 -0.381 0.000 0.850 70 D CB 1.980 42.658 40.800 -0.204 0.000 1.399 70 D HN 0.172 nan 8.370 nan 0.000 0.503 71 F N -0.141 119.865 119.950 0.092 0.000 2.629 71 F HA 0.519 5.047 4.527 0.001 0.000 0.316 71 F C 0.244 176.185 175.800 0.235 0.000 1.081 71 F CA -0.588 57.507 58.000 0.158 0.000 0.954 71 F CB 2.368 41.476 39.000 0.181 0.000 1.337 71 F HN -0.065 nan 8.300 nan 0.000 0.474 72 T N 2.324 117.128 114.554 0.417 0.000 2.952 72 T HA 0.547 4.898 4.350 0.001 0.000 0.305 72 T C -1.819 172.910 174.700 0.049 0.000 1.064 72 T CA -0.488 61.738 62.100 0.211 0.000 1.008 72 T CB 1.975 70.884 68.868 0.068 0.000 1.078 72 T HN 0.491 nan 8.240 nan 0.000 0.459 73 L N 2.748 123.760 121.223 -0.352 0.000 2.313 73 L HA 0.779 5.120 4.340 0.001 0.000 0.283 73 L C -0.679 175.931 176.870 -0.433 0.000 1.013 73 L CA 0.182 54.572 54.840 -0.750 0.000 0.816 73 L CB 1.461 42.441 42.059 -1.798 0.000 1.236 73 L HN 0.704 nan 8.230 nan 0.000 0.419 74 T N 6.479 120.860 114.554 -0.289 0.000 2.840 74 T HA 0.542 4.893 4.350 0.001 0.000 0.287 74 T C -0.136 174.421 174.700 -0.240 0.000 0.991 74 T CA -0.125 61.838 62.100 -0.228 0.000 0.964 74 T CB 0.917 69.694 68.868 -0.153 0.000 0.954 74 T HN 0.448 nan 8.240 nan 0.000 0.438 75 I N 3.522 123.909 120.570 -0.305 0.000 2.307 75 I HA 0.118 4.289 4.170 0.001 0.000 0.287 75 I C 1.821 177.743 176.117 -0.326 0.000 1.054 75 I CA -0.429 60.609 61.300 -0.437 0.000 1.218 75 I CB 1.226 38.927 38.000 -0.499 0.000 1.398 75 I HN 0.816 nan 8.210 nan 0.000 0.475 76 S N 3.315 118.841 115.700 -0.289 0.000 2.380 76 S HA -0.172 4.299 4.470 0.001 0.000 0.229 76 S C 0.957 175.447 174.600 -0.185 0.000 1.043 76 S CA 0.993 59.073 58.200 -0.200 0.000 1.038 76 S CB -0.069 63.030 63.200 -0.168 0.000 0.872 76 S HN 0.579 nan 8.310 nan 0.000 0.456 77 S N 0.194 115.759 115.700 -0.224 0.000 2.706 77 S HA 0.478 4.949 4.470 0.001 0.000 0.270 77 S C -1.029 173.445 174.600 -0.210 0.000 1.163 77 S CA -0.833 57.262 58.200 -0.176 0.000 1.042 77 S CB 0.777 63.901 63.200 -0.127 0.000 1.079 77 S HN 0.416 nan 8.310 nan 0.000 0.474 78 L N 5.120 126.223 121.223 -0.199 0.000 2.584 78 L HA 0.288 4.628 4.340 0.001 0.000 0.272 78 L C 0.090 176.872 176.870 -0.146 0.000 1.195 78 L CA 1.264 55.965 54.840 -0.233 0.000 0.920 78 L CB 0.329 42.245 42.059 -0.240 0.000 1.173 78 L HN 0.635 nan 8.230 nan 0.000 0.489 79 Q N 6.216 125.924 119.800 -0.153 0.000 2.248 79 Q HA 0.385 4.725 4.340 0.001 0.000 0.263 79 Q C -1.740 174.304 176.000 0.074 0.000 1.007 79 Q CA -2.051 53.735 55.803 -0.028 0.000 0.877 79 Q CB 0.978 29.698 28.738 -0.029 0.000 1.315 79 Q HN 0.340 nan 8.270 nan 0.000 0.454 80 P HA -0.205 nan 4.420 nan 0.000 0.216 80 P C 0.201 177.694 177.300 0.323 0.000 1.150 80 P CA 1.610 64.903 63.100 0.322 0.000 0.843 80 P CB 0.406 32.205 31.700 0.166 0.000 0.787 81 E N -1.152 119.157 120.200 0.181 0.000 2.427 81 E HA -0.101 4.250 4.350 0.001 0.000 0.196 81 E C 1.180 177.882 176.600 0.170 0.000 1.028 81 E CA 0.706 57.205 56.400 0.165 0.000 0.864 81 E CB -0.858 28.918 29.700 0.127 0.000 0.813 81 E HN 0.291 nan 8.360 nan 0.000 0.514 82 D N 0.119 120.581 120.400 0.104 0.000 2.348 82 D HA -0.040 4.601 4.640 0.001 0.000 0.216 82 D C -0.401 175.895 176.300 -0.006 0.000 0.970 82 D CA 0.359 54.408 54.000 0.082 0.000 0.889 82 D CB -0.129 40.612 40.800 -0.098 0.000 0.912 82 D HN 0.140 nan 8.370 nan 0.000 0.524 83 F N 0.787 120.832 119.950 0.158 0.000 2.502 83 F HA 0.408 4.936 4.527 0.001 0.000 0.371 83 F C 0.992 176.841 175.800 0.081 0.000 1.083 83 F CA -0.123 57.956 58.000 0.132 0.000 1.174 83 F CB 0.498 39.546 39.000 0.080 0.000 1.096 83 F HN -0.127 nan 8.300 nan 0.000 0.545 84 A N 1.912 124.826 122.820 0.156 0.000 2.775 84 A HA 0.686 5.007 4.320 0.001 0.000 0.305 84 A C -1.033 176.447 177.584 -0.173 0.000 1.082 84 A CA -0.835 51.167 52.037 -0.058 0.000 0.591 84 A CB 0.465 19.322 19.000 -0.238 0.000 1.472 84 A HN 0.351 nan 8.150 nan 0.000 0.636 85 T N 0.612 114.948 114.554 -0.363 0.000 2.829 85 T HA 0.673 5.024 4.350 0.001 0.000 0.280 85 T C -1.611 172.678 174.700 -0.684 0.000 0.999 85 T CA 0.174 62.050 62.100 -0.374 0.000 0.983 85 T CB 0.630 69.314 68.868 -0.306 0.000 0.968 85 T HN 0.375 nan 8.240 nan 0.000 0.446 86 Y N 1.423 121.577 120.300 -0.243 0.000 2.393 86 Y HA 0.601 5.152 4.550 0.001 0.000 0.341 86 Y C -0.729 175.098 175.900 -0.123 0.000 0.988 86 Y CA -0.995 57.051 58.100 -0.089 0.000 1.078 86 Y CB 1.333 39.822 38.460 0.049 0.000 1.203 86 Y HN 0.554 nan 8.280 nan 0.000 0.453 87 Y N 1.400 122.020 120.300 0.534 0.000 2.425 87 Y HA 0.556 5.107 4.550 0.001 0.000 0.344 87 Y C -0.020 176.153 175.900 0.455 0.000 0.969 87 Y CA -1.702 56.680 58.100 0.470 0.000 1.052 87 Y CB 1.347 40.039 38.460 0.387 0.000 1.215 87 Y HN 0.746 nan 8.280 nan 0.000 0.451 88 c N 1.455 120.230 118.600 0.292 0.000 2.358 88 c HA 0.882 5.453 4.570 0.001 0.000 0.354 88 c C -0.515 173.486 174.090 -0.147 0.000 1.183 88 c CA -0.735 55.367 56.329 -0.378 0.000 2.150 88 c CB 1.223 43.156 42.510 -0.962 0.000 2.361 88 c HN 0.916 nan 8.230 nan 0.000 0.535 89 Q N 1.036 120.638 119.800 -0.330 0.000 2.320 89 Q HA 0.486 4.827 4.340 0.001 0.000 0.272 89 Q C -1.651 174.150 176.000 -0.332 0.000 1.023 89 Q CA -0.157 55.414 55.803 -0.386 0.000 0.855 89 Q CB 2.030 30.418 28.738 -0.582 0.000 1.367 89 Q HN 0.927 nan 8.270 nan 0.000 0.406 90 Q N 0.800 120.437 119.800 -0.271 0.000 2.245 90 Q HA 0.597 4.938 4.340 0.001 0.000 0.256 90 Q C -0.711 175.226 176.000 -0.104 0.000 0.942 90 Q CA -0.385 55.319 55.803 -0.165 0.000 0.896 90 Q CB 1.926 30.606 28.738 -0.097 0.000 1.272 90 Q HN 0.516 nan 8.270 nan 0.000 0.442 91 S N 0.760 116.459 115.700 -0.002 0.000 2.835 91 S HA 0.132 4.603 4.470 0.001 0.000 0.248 91 S C -0.122 174.490 174.600 0.019 0.000 1.070 91 S CA -0.526 57.667 58.200 -0.011 0.000 1.090 91 S CB -0.409 62.783 63.200 -0.013 0.000 0.978 91 S HN 0.661 nan 8.310 nan 0.000 0.510 92 Y N 3.216 123.478 120.300 -0.062 0.000 2.231 92 Y HA 0.285 4.835 4.550 0.001 0.000 0.294 92 Y C 0.623 176.451 175.900 -0.121 0.000 1.120 92 Y CA 1.162 59.202 58.100 -0.101 0.000 1.141 92 Y CB 0.035 38.517 38.460 0.036 0.000 1.022 92 Y HN 0.544 nan 8.280 nan 0.000 0.523 93 S N -0.658 115.027 115.700 -0.025 0.000 2.541 93 S HA 0.448 4.918 4.470 0.001 0.000 0.271 93 S C -0.507 174.057 174.600 -0.059 0.000 1.133 93 S CA -0.424 57.698 58.200 -0.130 0.000 0.876 93 S CB 1.210 64.343 63.200 -0.112 0.000 1.105 93 S HN 0.372 nan 8.310 nan 0.000 0.470 94 T N 0.782 115.289 114.554 -0.079 0.000 2.907 94 T HA 0.572 4.923 4.350 0.001 0.000 0.298 94 T C -2.140 172.541 174.700 -0.031 0.000 1.017 94 T CA -1.047 61.021 62.100 -0.054 0.000 1.118 94 T CB -0.071 68.762 68.868 -0.058 0.000 0.948 94 T HN 0.667 nan 8.240 nan 0.000 0.531 95 P HA 0.268 nan 4.420 nan 0.000 0.279 95 P C -0.389 176.895 177.300 -0.028 0.000 1.239 95 P CA -0.748 62.339 63.100 -0.021 0.000 0.789 95 P CB 0.820 32.516 31.700 -0.008 0.000 0.933 96 R N 1.077 121.549 120.500 -0.047 0.000 2.491 96 R HA 0.336 4.677 4.340 0.001 0.000 0.283 96 R C 0.449 176.701 176.300 -0.080 0.000 1.072 96 R CA 0.186 56.231 56.100 -0.092 0.000 1.048 96 R CB 0.336 30.552 30.300 -0.141 0.000 0.983 96 R HN 0.585 nan 8.270 nan 0.000 0.450 97 T N -0.238 114.247 114.554 -0.114 0.000 2.863 97 T HA 0.535 4.886 4.350 0.001 0.000 0.285 97 T C -0.395 174.225 174.700 -0.133 0.000 1.009 97 T CA -0.740 61.334 62.100 -0.044 0.000 0.989 97 T CB 1.037 69.907 68.868 0.003 0.000 1.004 97 T HN 0.231 nan 8.240 nan 0.000 0.455 98 F N 0.638 120.550 119.950 -0.063 0.000 2.450 98 F HA 0.692 5.220 4.527 0.002 0.000 0.328 98 F C 1.357 177.155 175.800 -0.003 0.000 1.068 98 F CA -0.331 57.630 58.000 -0.065 0.000 1.007 98 F CB 1.346 40.254 39.000 -0.153 0.000 1.251 98 F HN 0.972 nan 8.300 nan 0.000 0.492 99 G N 0.145 109.120 108.800 0.291 0.000 2.580 99 G HA2 0.253 4.214 3.960 0.001 0.000 0.278 99 G HA3 0.253 4.214 3.960 0.001 0.000 0.278 99 G C 0.251 175.339 174.900 0.313 0.000 1.212 99 G CA -0.522 44.730 45.100 0.253 0.000 0.939 99 G HN 0.615 nan 8.290 nan 0.000 0.513 100 Q N -0.212 119.744 119.800 0.260 0.000 2.435 100 Q HA 0.198 4.539 4.340 0.001 0.000 0.207 100 Q C 1.009 177.226 176.000 0.362 0.000 0.956 100 Q CA 0.746 56.697 55.803 0.247 0.000 0.917 100 Q CB -0.294 28.543 28.738 0.165 0.000 0.997 100 Q HN 1.621 nan 8.270 nan 0.000 0.497 101 G N 0.654 109.692 108.800 0.398 0.000 2.692 101 G HA2 -0.128 3.833 3.960 0.001 0.000 0.686 101 G HA3 -0.128 3.833 3.960 0.001 0.000 0.686 101 G C -0.842 174.117 174.900 0.098 0.000 1.243 101 G CA -0.309 44.904 45.100 0.188 0.000 0.782 101 G HN 0.169 nan 8.290 nan 0.000 0.625 102 T N 1.155 115.736 114.554 0.045 0.000 2.840 102 T HA 0.553 4.903 4.350 0.001 0.000 0.287 102 T C 0.082 174.836 174.700 0.090 0.000 0.991 102 T CA -0.605 61.557 62.100 0.104 0.000 0.964 102 T CB 1.774 70.734 68.868 0.155 0.000 0.954 102 T HN 0.776 nan 8.240 nan 0.000 0.438 103 K N 3.100 123.551 120.400 0.086 0.000 2.267 103 K HA 0.475 4.796 4.320 0.001 0.000 0.282 103 K C -0.852 175.847 176.600 0.164 0.000 1.078 103 K CA -0.499 55.848 56.287 0.099 0.000 0.903 103 K CB 0.390 32.940 32.500 0.084 0.000 1.111 103 K HN 0.357 nan 8.250 nan 0.000 0.475 104 V N 6.039 126.085 119.914 0.221 0.000 2.320 104 V HA 0.164 4.284 4.120 0.001 0.000 0.265 104 V C 0.070 176.407 176.094 0.404 0.000 1.048 104 V CA -0.568 61.883 62.300 0.252 0.000 0.865 104 V CB 0.248 32.197 31.823 0.210 0.000 1.043 104 V HN 0.881 nan 8.190 nan 0.000 0.474 105 E N 5.634 126.068 120.200 0.390 0.000 2.250 105 E HA 0.546 4.896 4.350 0.001 0.000 0.269 105 E C -0.708 176.129 176.600 0.396 0.000 1.018 105 E CA -0.964 55.674 56.400 0.396 0.000 0.873 105 E CB 1.692 31.571 29.700 0.297 0.000 1.134 105 E HN 0.567 nan 8.360 nan 0.000 0.403 106 I N 2.689 123.203 120.570 -0.095 0.000 2.406 106 I HA 0.082 4.253 4.170 0.001 0.000 0.293 106 I C 0.620 176.665 176.117 -0.120 0.000 1.101 106 I CA -0.195 60.862 61.300 -0.405 0.000 1.334 106 I CB 0.139 37.618 38.000 -0.868 0.000 1.421 106 I HN 0.459 nan 8.210 nan 0.000 0.513 107 K N 8.225 128.634 120.400 0.015 0.000 2.368 107 K HA 0.245 4.566 4.320 0.001 0.000 0.282 107 K C 0.166 176.616 176.600 -0.250 0.000 1.035 107 K CA -0.270 56.012 56.287 -0.007 0.000 0.973 107 K CB 0.771 33.327 32.500 0.094 0.000 0.957 107 K HN 0.727 nan 8.250 nan 0.000 0.474 108 R N 1.116 121.233 120.500 -0.638 0.000 3.236 108 R HA 0.412 4.753 4.340 0.001 0.000 0.234 108 R C -0.843 175.150 176.300 -0.510 0.000 1.541 108 R CA -0.747 54.982 56.100 -0.619 0.000 1.038 108 R CB 0.601 30.450 30.300 -0.752 0.000 1.587 108 R HN 0.602 nan 8.270 nan 0.000 0.515 109 T N -1.123 113.235 114.554 -0.326 0.000 2.943 109 T HA 0.428 4.778 4.350 0.001 0.000 0.284 109 T C 0.361 175.114 174.700 0.088 0.000 1.015 109 T CA -0.807 61.249 62.100 -0.072 0.000 1.042 109 T CB 1.524 70.374 68.868 -0.031 0.000 1.055 109 T HN 0.306 nan 8.240 nan 0.000 0.500 110 V N 1.285 121.324 119.914 0.208 0.000 2.953 110 V HA 0.402 4.523 4.120 0.001 0.000 0.304 110 V C 0.707 176.946 176.094 0.242 0.000 1.138 110 V CA 0.785 63.264 62.300 0.298 0.000 1.266 110 V CB 0.125 32.071 31.823 0.205 0.000 0.923 110 V HN 1.346 nan 8.190 nan 0.000 0.505 111 A N 3.960 126.971 122.820 0.317 0.000 2.480 111 A HA 0.756 5.076 4.320 0.001 0.000 0.289 111 A C -0.323 177.375 177.584 0.189 0.000 1.044 111 A CA 0.000 52.164 52.037 0.211 0.000 0.761 111 A CB 1.029 20.128 19.000 0.165 0.000 1.289 111 A HN 1.506 nan 8.150 nan 0.000 0.401 112 A N 4.073 126.968 122.820 0.124 0.000 2.371 112 A HA 0.761 5.082 4.320 0.001 0.000 0.257 112 A C -2.185 175.405 177.584 0.009 0.000 1.089 112 A CA -1.210 50.852 52.037 0.042 0.000 0.794 112 A CB -0.221 18.814 19.000 0.059 0.000 1.029 112 A HN 0.594 nan 8.150 nan 0.000 0.488 113 P HA 0.235 nan 4.420 nan 0.000 0.279 113 P C -0.742 176.572 177.300 0.024 0.000 1.239 113 P CA -0.202 62.898 63.100 -0.000 0.000 0.789 113 P CB 1.175 32.711 31.700 -0.272 0.000 0.933 114 S N 1.354 117.126 115.700 0.120 0.000 2.438 114 S HA 0.364 4.834 4.470 0.001 0.000 0.293 114 S C 0.260 174.953 174.600 0.156 0.000 1.141 114 S CA -0.627 57.640 58.200 0.111 0.000 1.080 114 S CB 0.666 64.024 63.200 0.263 0.000 0.978 114 S HN 0.222 nan 8.310 nan 0.000 0.479 115 V N 4.108 123.976 119.914 -0.076 0.000 2.547 115 V HA 0.632 4.752 4.120 0.001 0.000 0.299 115 V C -0.684 175.240 176.094 -0.283 0.000 1.040 115 V CA -0.603 61.674 62.300 -0.038 0.000 0.913 115 V CB 0.801 32.560 31.823 -0.107 0.000 0.992 115 V HN 0.820 nan 8.190 nan 0.000 0.449 116 F N 3.377 123.287 119.950 -0.067 0.000 2.599 116 F HA 0.688 5.215 4.527 0.001 0.000 0.311 116 F C -0.338 175.320 175.800 -0.237 0.000 1.076 116 F CA -0.642 57.240 58.000 -0.197 0.000 0.937 116 F CB 2.187 41.045 39.000 -0.238 0.000 1.282 116 F HN 0.315 nan 8.300 nan 0.000 0.460 117 I N 1.990 122.436 120.570 -0.206 0.000 2.608 117 I HA 0.573 4.743 4.170 0.001 0.000 0.295 117 I C -1.767 174.147 176.117 -0.338 0.000 1.049 117 I CA -0.638 60.633 61.300 -0.048 0.000 1.063 117 I CB 1.631 39.748 38.000 0.196 0.000 1.248 117 I HN 0.451 nan 8.210 nan 0.000 0.424 118 F N 6.897 126.956 119.950 0.180 0.000 2.518 118 F HA 0.567 5.095 4.527 0.001 0.000 0.323 118 F C -2.371 173.363 175.800 -0.110 0.000 1.129 118 F CA -2.193 55.801 58.000 -0.011 0.000 0.920 118 F CB 1.486 40.500 39.000 0.023 0.000 1.160 118 F HN 0.212 nan 8.300 nan 0.000 0.440 119 P HA 0.205 nan 4.420 nan 0.000 0.278 119 P C -2.506 174.736 177.300 -0.096 0.000 1.238 119 P CA -1.319 61.587 63.100 -0.323 0.000 0.794 119 P CB 0.145 31.491 31.700 -0.590 0.000 0.955 120 P HA -0.008 nan 4.420 nan 0.000 0.267 120 P C -0.218 177.001 177.300 -0.136 0.000 1.205 120 P CA 0.168 63.155 63.100 -0.189 0.000 0.765 120 P CB 0.267 31.724 31.700 -0.405 0.000 0.828 121 S N 1.845 117.487 115.700 -0.098 0.000 2.560 121 S HA -0.003 4.468 4.470 0.001 0.000 0.284 121 S C 0.956 175.517 174.600 -0.065 0.000 1.327 121 S CA -0.260 57.899 58.200 -0.067 0.000 1.055 121 S CB 0.372 63.535 63.200 -0.061 0.000 0.868 121 S HN 0.410 nan 8.310 nan 0.000 0.506 122 D N 1.227 121.606 120.400 -0.036 0.000 2.178 122 D HA -0.130 4.511 4.640 0.001 0.000 0.201 122 D C 1.697 177.983 176.300 -0.024 0.000 0.980 122 D CA 1.221 55.209 54.000 -0.019 0.000 0.842 122 D CB -0.125 40.676 40.800 0.003 0.000 0.948 122 D HN 0.900 nan 8.370 nan 0.000 0.472 123 E N 0.634 120.817 120.200 -0.028 0.000 2.204 123 E HA -0.203 4.148 4.350 0.001 0.000 0.195 123 E C 1.933 178.512 176.600 -0.035 0.000 0.990 123 E CA 0.770 57.154 56.400 -0.026 0.000 0.821 123 E CB 0.122 29.805 29.700 -0.027 0.000 0.750 123 E HN 0.291 nan 8.360 nan 0.000 0.477 124 Q N -0.034 119.736 119.800 -0.050 0.000 2.250 124 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 124 Q C 2.033 177.993 176.000 -0.066 0.000 0.941 124 Q CA 0.191 55.957 55.803 -0.061 0.000 0.872 124 Q CB 0.139 28.828 28.738 -0.081 0.000 0.965 124 Q HN 0.248 nan 8.270 nan 0.000 0.480 125 L N 1.254 122.435 121.223 -0.069 0.000 2.549 125 L HA -0.085 4.256 4.340 0.001 0.000 0.229 125 L C 1.973 178.831 176.870 -0.020 0.000 1.158 125 L CA 1.359 56.163 54.840 -0.061 0.000 0.842 125 L CB -0.174 41.858 42.059 -0.044 0.000 0.952 125 L HN 0.029 nan 8.230 nan 0.000 0.452 126 K N -1.469 118.921 120.400 -0.018 0.000 2.323 126 K HA 0.166 4.487 4.320 0.001 0.000 0.197 126 K C 1.698 178.292 176.600 -0.010 0.000 1.043 126 K CA 0.467 56.750 56.287 -0.006 0.000 0.997 126 K CB 0.368 32.865 32.500 -0.005 0.000 0.807 126 K HN 0.214 nan 8.250 nan 0.000 0.497 127 S N -0.176 115.512 115.700 -0.020 0.000 2.660 127 S HA 0.080 4.551 4.470 0.001 0.000 0.223 127 S C 1.187 175.775 174.600 -0.019 0.000 0.963 127 S CA 0.705 58.893 58.200 -0.020 0.000 0.932 127 S CB 0.216 63.399 63.200 -0.028 0.000 0.775 127 S HN 0.576 nan 8.310 nan 0.000 0.531 128 G N 0.899 109.690 108.800 -0.015 0.000 2.420 128 G HA2 -0.255 3.706 3.960 0.001 0.000 0.221 128 G HA3 -0.255 3.706 3.960 0.001 0.000 0.221 128 G C 0.352 175.241 174.900 -0.018 0.000 1.117 128 G CA 0.266 45.362 45.100 -0.008 0.000 0.657 128 G HN 0.498 nan 8.290 nan 0.000 0.512 129 T N 1.091 115.621 114.554 -0.039 0.000 2.918 129 T HA 0.715 5.066 4.350 0.001 0.000 0.283 129 T C 0.045 174.677 174.700 -0.114 0.000 1.001 129 T CA 0.650 62.714 62.100 -0.061 0.000 1.041 129 T CB 1.785 70.619 68.868 -0.057 0.000 1.028 129 T HN 1.618 nan 8.240 nan 0.000 0.511 130 A N 2.017 124.741 122.820 -0.160 0.000 2.530 130 A HA 0.617 4.938 4.320 0.001 0.000 0.279 130 A C -0.111 177.315 177.584 -0.264 0.000 1.109 130 A CA -0.891 50.967 52.037 -0.298 0.000 0.763 130 A CB 0.863 19.525 19.000 -0.563 0.000 1.257 130 A HN 0.774 nan 8.150 nan 0.000 0.424 131 S N 1.114 116.688 115.700 -0.211 0.000 2.451 131 S HA 0.693 5.164 4.470 0.001 0.000 0.301 131 S C -0.358 174.162 174.600 -0.134 0.000 1.116 131 S CA -0.665 57.436 58.200 -0.166 0.000 1.093 131 S CB 1.490 64.625 63.200 -0.108 0.000 1.017 131 S HN 0.800 nan 8.310 nan 0.000 0.482 132 V N 3.706 123.536 119.914 -0.141 0.000 2.350 132 V HA 0.383 4.504 4.120 0.001 0.000 0.276 132 V C -0.095 176.124 176.094 0.208 0.000 1.028 132 V CA -0.680 61.647 62.300 0.044 0.000 0.860 132 V CB 1.062 32.898 31.823 0.022 0.000 0.990 132 V HN 0.832 nan 8.190 nan 0.000 0.453 133 V N 4.013 124.159 119.914 0.385 0.000 2.532 133 V HA 0.432 4.552 4.120 0.001 0.000 0.295 133 V C -0.058 176.421 176.094 0.642 0.000 1.041 133 V CA -0.387 62.200 62.300 0.479 0.000 0.926 133 V CB 1.771 33.785 31.823 0.317 0.000 0.992 133 V HN 0.987 nan 8.190 nan 0.000 0.457 134 c N 6.676 125.609 118.600 0.554 0.000 2.442 134 c HA 0.629 5.200 4.570 0.001 0.000 0.335 134 c C -0.533 173.728 174.090 0.285 0.000 1.134 134 c CA -0.679 55.855 56.329 0.342 0.000 1.344 134 c CB -0.494 42.039 42.510 0.039 0.000 1.956 134 c HN 0.846 nan 8.230 nan 0.000 0.438 135 L N 6.122 127.543 121.223 0.331 0.000 2.325 135 L HA 0.634 4.974 4.340 0.001 0.000 0.279 135 L C -0.410 176.620 176.870 0.266 0.000 1.054 135 L CA -0.448 54.565 54.840 0.289 0.000 0.804 135 L CB 1.168 43.410 42.059 0.306 0.000 1.200 135 L HN 0.469 nan 8.230 nan 0.000 0.436 136 L N 3.083 124.443 121.223 0.229 0.000 2.343 136 L HA 0.475 4.816 4.340 0.001 0.000 0.278 136 L C -0.608 176.484 176.870 0.370 0.000 0.996 136 L CA -0.422 54.541 54.840 0.206 0.000 0.831 136 L CB 1.299 43.347 42.059 -0.018 0.000 1.232 136 L HN 0.658 nan 8.230 nan 0.000 0.413 137 N N 2.123 121.030 118.700 0.344 0.000 2.492 137 N HA 0.224 4.964 4.740 0.001 0.000 0.289 137 N C -0.567 175.122 175.510 0.300 0.000 1.133 137 N CA -0.927 52.300 53.050 0.295 0.000 0.961 137 N CB 0.751 39.369 38.487 0.219 0.000 1.186 137 N HN 0.563 nan 8.380 nan 0.000 0.493 138 N N 0.936 119.715 118.700 0.132 0.000 2.777 138 N HA -0.232 4.509 4.740 0.001 0.000 0.301 138 N C -1.453 174.105 175.510 0.080 0.000 1.107 138 N CA 0.834 53.892 53.050 0.013 0.000 0.790 138 N CB -1.233 37.265 38.487 0.019 0.000 0.980 138 N HN 0.368 nan 8.380 nan 0.000 0.584 139 F N -1.202 118.767 119.950 0.032 0.000 2.620 139 F HA 0.852 5.380 4.527 0.001 0.000 0.320 139 F C -0.578 175.326 175.800 0.173 0.000 1.069 139 F CA -1.644 56.338 58.000 -0.030 0.000 0.953 139 F CB 1.558 40.365 39.000 -0.322 0.000 1.322 139 F HN 0.149 nan 8.300 nan 0.000 0.479 140 Y N 1.045 121.525 120.300 0.300 0.000 2.474 140 Y HA 0.555 5.106 4.550 0.001 0.000 0.326 140 Y C -3.133 173.073 175.900 0.511 0.000 1.160 140 Y CA -2.135 56.169 58.100 0.340 0.000 1.056 140 Y CB 2.529 41.027 38.460 0.062 0.000 1.330 140 Y HN 0.430 nan 8.280 nan 0.000 0.447 141 P HA 0.236 nan 4.420 nan 0.000 0.282 141 P C 0.216 177.598 177.300 0.138 0.000 1.286 141 P CA -0.068 62.598 63.100 -0.724 0.000 0.777 141 P CB 0.680 32.068 31.700 -0.520 0.000 1.184 142 R N 0.083 120.629 120.500 0.075 0.000 2.152 142 R HA -0.093 4.248 4.340 0.001 0.000 0.232 142 R C 0.607 177.001 176.300 0.157 0.000 1.117 142 R CA 1.015 57.095 56.100 -0.034 0.000 0.981 142 R CB -0.137 29.818 30.300 -0.575 0.000 0.870 142 R HN 0.452 nan 8.270 nan 0.000 0.451 143 E N 0.811 121.057 120.200 0.076 0.000 2.328 143 E HA 0.137 4.488 4.350 0.001 0.000 0.265 143 E C -1.369 175.292 176.600 0.102 0.000 1.057 143 E CA 0.302 56.726 56.400 0.040 0.000 0.916 143 E CB 1.141 30.815 29.700 -0.043 0.000 0.993 143 E HN 0.350 nan 8.360 nan 0.000 0.446 144 A N 4.701 127.562 122.820 0.069 0.000 2.594 144 A HA 0.639 4.960 4.320 0.001 0.000 0.295 144 A C -1.199 176.360 177.584 -0.042 0.000 1.071 144 A CA -0.855 51.177 52.037 -0.009 0.000 0.685 144 A CB 1.560 20.406 19.000 -0.257 0.000 1.285 144 A HN 0.355 nan 8.150 nan 0.000 0.405 145 K N 0.963 121.325 120.400 -0.063 0.000 2.443 145 K HA 0.613 4.934 4.320 0.001 0.000 0.252 145 K C -1.423 175.131 176.600 -0.077 0.000 0.933 145 K CA -0.520 55.738 56.287 -0.048 0.000 0.792 145 K CB 2.060 34.540 32.500 -0.034 0.000 1.185 145 K HN 0.452 nan 8.250 nan 0.000 0.425 146 V N 2.499 122.376 119.914 -0.063 0.000 2.448 146 V HA 0.326 4.447 4.120 0.001 0.000 0.295 146 V C -0.538 175.500 176.094 -0.094 0.000 1.025 146 V CA -0.748 61.478 62.300 -0.124 0.000 0.859 146 V CB 1.714 33.461 31.823 -0.126 0.000 0.988 146 V HN 0.624 nan 8.190 nan 0.000 0.431 147 Q N 3.866 123.571 119.800 -0.158 0.000 2.327 147 Q HA 0.423 4.764 4.340 0.001 0.000 0.270 147 Q C -1.583 174.346 176.000 -0.118 0.000 1.022 147 Q CA -0.315 55.449 55.803 -0.065 0.000 0.773 147 Q CB 1.153 29.867 28.738 -0.040 0.000 1.251 147 Q HN 0.628 nan 8.270 nan 0.000 0.457 148 W N 3.336 124.637 121.300 0.002 0.000 2.261 148 W HA 0.498 5.158 4.660 0.001 0.000 0.323 148 W C 0.066 176.568 176.519 -0.027 0.000 1.243 148 W CA -0.303 57.043 57.345 0.002 0.000 1.210 148 W CB 1.070 30.544 29.460 0.024 0.000 1.149 148 W HN 0.352 nan 8.180 nan 0.000 0.562 149 K N 2.256 122.783 120.400 0.212 0.000 2.578 149 K HA 0.437 4.757 4.320 0.001 0.000 0.250 149 K C -1.511 175.081 176.600 -0.013 0.000 0.955 149 K CA -0.797 55.527 56.287 0.062 0.000 0.825 149 K CB 2.001 34.497 32.500 -0.006 0.000 1.151 149 K HN 0.150 nan 8.250 nan 0.000 0.432 150 V N 3.399 123.246 119.914 -0.113 0.000 2.328 150 V HA 0.115 4.235 4.120 0.001 0.000 0.278 150 V C -0.092 175.846 176.094 -0.260 0.000 1.021 150 V CA -0.606 61.494 62.300 -0.333 0.000 0.838 150 V CB 1.085 32.613 31.823 -0.492 0.000 0.999 150 V HN 0.863 nan 8.190 nan 0.000 0.447 151 D N 4.063 124.315 120.400 -0.246 0.000 2.751 151 D HA -0.224 4.417 4.640 0.001 0.000 0.233 151 D C 0.716 176.968 176.300 -0.080 0.000 1.149 151 D CA 1.316 55.240 54.000 -0.126 0.000 0.682 151 D CB -1.093 39.684 40.800 -0.037 0.000 1.068 151 D HN 0.969 nan 8.370 nan 0.000 0.429 152 N N -2.920 115.730 118.700 -0.083 0.000 2.878 152 N HA -0.208 4.533 4.740 0.001 0.000 0.247 152 N C -0.153 175.333 175.510 -0.040 0.000 1.021 152 N CA 1.198 54.216 53.050 -0.053 0.000 0.873 152 N CB -1.038 37.424 38.487 -0.041 0.000 1.128 152 N HN 0.570 nan 8.380 nan 0.000 0.571 153 A N 0.594 123.382 122.820 -0.052 0.000 2.260 153 A HA 0.562 4.883 4.320 0.001 0.000 0.312 153 A C 0.550 178.122 177.584 -0.020 0.000 1.321 153 A CA -0.473 51.541 52.037 -0.038 0.000 0.928 153 A CB 0.354 19.320 19.000 -0.056 0.000 1.158 153 A HN 0.274 nan 8.150 nan 0.000 0.542 154 L N 2.275 123.496 121.223 -0.002 0.000 2.529 154 L HA 0.026 4.367 4.340 0.001 0.000 0.287 154 L C 0.327 177.214 176.870 0.028 0.000 1.241 154 L CA 0.275 55.127 54.840 0.020 0.000 0.857 154 L CB 0.273 42.341 42.059 0.016 0.000 1.113 154 L HN 0.656 nan 8.230 nan 0.000 0.504 155 Q N 2.261 122.100 119.800 0.064 0.000 2.365 155 Q HA 0.557 4.898 4.340 0.001 0.000 0.269 155 Q C -1.135 174.903 176.000 0.063 0.000 1.061 155 Q CA -0.476 55.361 55.803 0.057 0.000 0.816 155 Q CB 2.484 31.273 28.738 0.085 0.000 1.325 155 Q HN 0.594 nan 8.270 nan 0.000 0.446 156 S N -0.784 114.937 115.700 0.035 0.000 2.599 156 S HA 0.648 5.119 4.470 0.001 0.000 0.287 156 S C 0.170 174.782 174.600 0.019 0.000 1.105 156 S CA -0.112 58.108 58.200 0.034 0.000 0.899 156 S CB 1.755 64.970 63.200 0.026 0.000 1.100 156 S HN 0.888 nan 8.310 nan 0.000 0.482 157 G N 2.297 111.110 108.800 0.021 0.000 2.416 157 G HA2 -0.263 3.698 3.960 0.001 0.000 0.301 157 G HA3 -0.263 3.698 3.960 0.001 0.000 0.301 157 G C 0.143 175.040 174.900 -0.005 0.000 0.985 157 G CA 0.837 45.943 45.100 0.010 0.000 0.934 157 G HN 0.837 nan 8.290 nan 0.000 0.513 158 N N -1.604 117.086 118.700 -0.017 0.000 2.193 158 N HA 0.156 4.897 4.740 0.001 0.000 0.236 158 N C 0.011 175.459 175.510 -0.104 0.000 1.347 158 N CA 0.544 53.560 53.050 -0.056 0.000 0.812 158 N CB -0.008 38.438 38.487 -0.068 0.000 1.297 158 N HN 0.885 nan 8.380 nan 0.000 0.499 159 S N -0.367 115.304 115.700 -0.048 0.000 2.536 159 S HA 0.648 5.119 4.470 0.001 0.000 0.287 159 S C -0.933 173.693 174.600 0.044 0.000 1.101 159 S CA -0.511 57.671 58.200 -0.030 0.000 0.950 159 S CB 2.656 65.912 63.200 0.094 0.000 1.056 159 S HN 0.149 nan 8.310 nan 0.000 0.481 160 Q N 1.055 120.890 119.800 0.059 0.000 2.397 160 Q HA 0.536 4.877 4.340 0.001 0.000 0.275 160 Q C -1.232 174.833 176.000 0.108 0.000 1.090 160 Q CA -0.735 55.109 55.803 0.068 0.000 0.809 160 Q CB 2.617 31.376 28.738 0.036 0.000 1.362 160 Q HN 0.897 nan 8.270 nan 0.000 0.431 161 E N 0.094 120.353 120.200 0.098 0.000 2.393 161 E HA 0.714 5.065 4.350 0.001 0.000 0.273 161 E C -1.316 175.335 176.600 0.085 0.000 0.918 161 E CA -0.860 55.607 56.400 0.111 0.000 0.773 161 E CB 2.327 32.102 29.700 0.126 0.000 1.275 161 E HN 0.278 nan 8.360 nan 0.000 0.451 162 S N 0.678 116.433 115.700 0.092 0.000 2.538 162 S HA 0.477 4.948 4.470 0.001 0.000 0.288 162 S C -1.265 173.389 174.600 0.091 0.000 1.108 162 S CA -0.612 57.633 58.200 0.075 0.000 0.971 162 S CB 1.644 64.881 63.200 0.062 0.000 1.041 162 S HN 0.387 nan 8.310 nan 0.000 0.483 163 V N 4.174 124.130 119.914 0.071 0.000 2.448 163 V HA 0.477 4.598 4.120 0.001 0.000 0.295 163 V C 0.790 176.920 176.094 0.060 0.000 1.025 163 V CA -0.761 61.584 62.300 0.075 0.000 0.859 163 V CB 1.540 33.374 31.823 0.017 0.000 0.988 163 V HN 1.034 nan 8.190 nan 0.000 0.431 164 T N 2.022 116.627 114.554 0.084 0.000 2.701 164 T HA 0.327 4.678 4.350 0.001 0.000 0.303 164 T C 0.093 174.869 174.700 0.126 0.000 1.030 164 T CA -0.590 61.560 62.100 0.083 0.000 1.010 164 T CB 0.848 69.759 68.868 0.071 0.000 1.007 164 T HN 0.568 nan 8.240 nan 0.000 0.532 165 E N 0.417 120.684 120.200 0.111 0.000 2.342 165 E HA 0.175 4.526 4.350 0.001 0.000 0.257 165 E C 0.161 176.851 176.600 0.149 0.000 1.150 165 E CA -0.485 56.003 56.400 0.147 0.000 0.926 165 E CB 0.454 30.206 29.700 0.085 0.000 1.074 165 E HN 0.680 nan 8.360 nan 0.000 0.449 166 Q N 1.038 120.913 119.800 0.124 0.000 2.286 166 Q HA -0.066 4.275 4.340 0.001 0.000 0.290 166 Q C -0.485 175.444 176.000 -0.119 0.000 1.049 166 Q CA 0.315 56.041 55.803 -0.129 0.000 0.923 166 Q CB 0.402 29.040 28.738 -0.167 0.000 1.183 166 Q HN 0.270 nan 8.270 nan 0.000 0.383 167 D N 0.532 120.829 120.400 -0.171 0.000 2.414 167 D HA -0.042 4.599 4.640 0.001 0.000 0.242 167 D C 0.858 177.085 176.300 -0.122 0.000 1.129 167 D CA 0.465 54.394 54.000 -0.119 0.000 0.885 167 D CB 0.967 41.694 40.800 -0.121 0.000 1.198 167 D HN 0.524 nan 8.370 nan 0.000 0.437 168 S N 2.307 117.957 115.700 -0.082 0.000 2.400 168 S HA -0.214 4.256 4.470 0.001 0.000 0.232 168 S C 1.961 176.508 174.600 -0.087 0.000 1.025 168 S CA 1.520 59.675 58.200 -0.075 0.000 0.993 168 S CB -0.580 62.594 63.200 -0.043 0.000 0.808 168 S HN 0.573 nan 8.310 nan 0.000 0.478 169 K N 2.254 122.604 120.400 -0.083 0.000 2.054 169 K HA 0.058 4.379 4.320 0.001 0.000 0.207 169 K C 1.595 178.131 176.600 -0.107 0.000 1.031 169 K CA 1.224 57.463 56.287 -0.081 0.000 0.952 169 K CB -1.489 30.975 32.500 -0.060 0.000 0.775 169 K HN 0.716 nan 8.250 nan 0.000 0.447 170 D N -0.437 119.894 120.400 -0.116 0.000 2.328 170 D HA 0.117 4.758 4.640 0.001 0.000 0.221 170 D C -0.175 176.003 176.300 -0.203 0.000 1.072 170 D CA 0.612 54.529 54.000 -0.138 0.000 0.850 170 D CB -0.108 40.628 40.800 -0.106 0.000 0.922 170 D HN 0.170 nan 8.370 nan 0.000 0.516 171 S N -0.546 115.013 115.700 -0.235 0.000 3.486 171 S HA -0.187 4.283 4.470 0.001 0.000 0.371 171 S C 0.509 174.876 174.600 -0.388 0.000 1.001 171 S CA 1.066 59.074 58.200 -0.320 0.000 1.164 171 S CB -2.312 60.673 63.200 -0.358 0.000 0.911 171 S HN 0.855 nan 8.310 nan 0.000 0.472 172 T N -1.925 112.413 114.554 -0.360 0.000 2.905 172 T HA 0.808 5.159 4.350 0.001 0.000 0.283 172 T C -0.471 173.884 174.700 -0.576 0.000 1.031 172 T CA -0.757 61.105 62.100 -0.398 0.000 1.002 172 T CB 1.217 69.959 68.868 -0.210 0.000 1.200 172 T HN 0.122 nan 8.240 nan 0.000 0.560 173 Y N -0.783 119.248 120.300 -0.449 0.000 2.630 173 Y HA 0.743 5.294 4.550 0.001 0.000 0.337 173 Y C 0.454 175.869 175.900 -0.809 0.000 1.051 173 Y CA -1.027 56.711 58.100 -0.603 0.000 1.121 173 Y CB 2.363 40.400 38.460 -0.704 0.000 1.299 173 Y HN 0.804 nan 8.280 nan 0.000 0.498 174 S N 1.274 116.876 115.700 -0.164 0.000 2.599 174 S HA 0.768 5.239 4.470 0.001 0.000 0.287 174 S C -1.772 173.023 174.600 0.327 0.000 1.105 174 S CA -0.829 57.451 58.200 0.133 0.000 0.899 174 S CB 2.054 65.316 63.200 0.104 0.000 1.100 174 S HN 0.591 nan 8.310 nan 0.000 0.482 175 L N 1.806 123.285 121.223 0.428 0.000 2.493 175 L HA 0.745 5.086 4.340 0.001 0.000 0.265 175 L C -1.069 175.930 176.870 0.214 0.000 0.954 175 L CA -0.216 54.807 54.840 0.305 0.000 0.844 175 L CB 1.992 44.251 42.059 0.332 0.000 1.302 175 L HN 0.720 nan 8.230 nan 0.000 0.405 176 S N 3.095 118.899 115.700 0.173 0.000 2.498 176 S HA 0.660 5.130 4.470 0.001 0.000 0.317 176 S C -0.926 173.784 174.600 0.183 0.000 1.090 176 S CA -0.368 57.934 58.200 0.171 0.000 1.089 176 S CB 1.713 64.990 63.200 0.128 0.000 0.997 176 S HN 0.672 nan 8.310 nan 0.000 0.470 177 S N 3.105 118.954 115.700 0.247 0.000 2.502 177 S HA 0.721 5.192 4.470 0.001 0.000 0.304 177 S C -0.909 173.943 174.600 0.421 0.000 1.097 177 S CA -0.411 57.983 58.200 0.323 0.000 1.045 177 S CB 1.278 64.700 63.200 0.370 0.000 1.019 177 S HN 0.825 nan 8.310 nan 0.000 0.481 178 T N 4.611 119.319 114.554 0.258 0.000 2.812 178 T HA 0.421 4.772 4.350 0.001 0.000 0.282 178 T C -0.952 173.644 174.700 -0.173 0.000 0.990 178 T CA -0.418 61.736 62.100 0.091 0.000 0.960 178 T CB 1.187 70.075 68.868 0.034 0.000 0.948 178 T HN 0.478 nan 8.240 nan 0.000 0.438 179 L N 4.721 125.591 121.223 -0.588 0.000 2.314 179 L HA 0.415 4.756 4.340 0.001 0.000 0.275 179 L C 0.019 176.629 176.870 -0.434 0.000 1.068 179 L CA -0.036 54.295 54.840 -0.849 0.000 0.894 179 L CB -0.087 40.894 42.059 -1.797 0.000 1.275 179 L HN 0.649 nan 8.230 nan 0.000 0.432 180 T N 5.167 119.570 114.554 -0.252 0.000 2.817 180 T HA 0.677 5.027 4.350 0.001 0.000 0.293 180 T C 0.106 174.735 174.700 -0.118 0.000 0.964 180 T CA -0.398 61.606 62.100 -0.159 0.000 1.085 180 T CB 1.096 69.901 68.868 -0.104 0.000 0.921 180 T HN 0.454 nan 8.240 nan 0.000 0.502 181 L N 1.076 122.247 121.223 -0.086 0.000 2.630 181 L HA 0.681 5.022 4.340 0.001 0.000 0.249 181 L C -0.298 176.570 176.870 -0.004 0.000 1.130 181 L CA -1.352 53.475 54.840 -0.022 0.000 0.987 181 L CB 1.752 43.832 42.059 0.035 0.000 1.575 181 L HN 0.727 nan 8.230 nan 0.000 0.386 182 S N -1.506 114.225 115.700 0.052 0.000 2.532 182 S HA 0.310 4.780 4.470 0.001 0.000 0.301 182 S C 0.237 174.913 174.600 0.127 0.000 1.083 182 S CA -0.773 57.461 58.200 0.056 0.000 1.025 182 S CB 2.028 65.256 63.200 0.048 0.000 1.056 182 S HN 0.674 nan 8.310 nan 0.000 0.494 183 K N 0.996 121.457 120.400 0.102 0.000 2.442 183 K HA -0.145 4.176 4.320 0.001 0.000 0.200 183 K C 1.702 178.399 176.600 0.162 0.000 1.045 183 K CA 1.315 57.702 56.287 0.167 0.000 0.937 183 K CB -0.637 31.922 32.500 0.100 0.000 0.757 183 K HN 0.765 nan 8.250 nan 0.000 0.474 184 A N 0.847 123.738 122.820 0.119 0.000 1.970 184 A HA -0.095 4.226 4.320 0.001 0.000 0.216 184 A C 1.264 178.921 177.584 0.122 0.000 1.170 184 A CA 1.561 53.656 52.037 0.095 0.000 0.645 184 A CB -0.048 18.992 19.000 0.067 0.000 0.816 184 A HN 0.378 nan 8.150 nan 0.000 0.447 185 D N -2.646 117.858 120.400 0.173 0.000 2.394 185 D HA 0.057 4.698 4.640 0.001 0.000 0.226 185 D C 1.555 178.077 176.300 0.370 0.000 0.990 185 D CA 0.523 54.666 54.000 0.238 0.000 0.902 185 D CB -0.448 40.472 40.800 0.199 0.000 1.038 185 D HN 0.422 nan 8.370 nan 0.000 0.499 186 Y N 2.506 122.938 120.300 0.220 0.000 2.070 186 Y HA -0.187 4.364 4.550 0.001 0.000 0.280 186 Y C 1.717 177.808 175.900 0.319 0.000 1.148 186 Y CA 1.827 60.102 58.100 0.292 0.000 1.125 186 Y CB -0.157 38.376 38.460 0.121 0.000 0.975 186 Y HN -0.069 nan 8.280 nan 0.000 0.492 187 E N -0.314 119.986 120.200 0.165 0.000 2.463 187 E HA -0.150 4.201 4.350 0.001 0.000 0.201 187 E C 0.954 177.547 176.600 -0.012 0.000 1.045 187 E CA 0.614 57.036 56.400 0.036 0.000 0.872 187 E CB -0.027 29.734 29.700 0.102 0.000 0.797 187 E HN 0.269 nan 8.360 nan 0.000 0.538 188 K N 0.453 120.848 120.400 -0.008 0.000 2.437 188 K HA 0.221 4.541 4.320 0.001 0.000 0.205 188 K C -0.519 175.775 176.600 -0.509 0.000 1.026 188 K CA 0.121 56.285 56.287 -0.206 0.000 1.153 188 K CB 0.147 32.508 32.500 -0.233 0.000 0.863 188 K HN 0.190 nan 8.250 nan 0.000 0.502 189 H N -1.715 117.293 119.070 -0.102 0.000 2.985 189 H HA 0.319 4.875 4.556 0.001 0.000 0.360 189 H C 0.750 175.954 175.328 -0.206 0.000 1.221 189 H CA -0.779 55.151 56.048 -0.196 0.000 1.121 189 H CB 2.387 31.953 29.762 -0.328 0.000 1.854 189 H HN -0.196 nan 8.280 nan 0.000 0.551 190 K N 0.476 120.807 120.400 -0.116 0.000 2.309 190 K HA 0.240 4.560 4.320 0.001 0.000 0.210 190 K C -0.413 176.103 176.600 -0.140 0.000 1.114 190 K CA 0.393 56.636 56.287 -0.074 0.000 0.912 190 K CB 0.695 33.169 32.500 -0.044 0.000 1.198 190 K HN 0.271 nan 8.250 nan 0.000 0.471 191 V N 3.514 123.287 119.914 -0.235 0.000 2.387 191 V HA 0.114 4.235 4.120 0.001 0.000 0.260 191 V C -0.988 174.834 176.094 -0.453 0.000 1.054 191 V CA -0.126 62.027 62.300 -0.244 0.000 0.967 191 V CB -0.331 31.398 31.823 -0.156 0.000 1.036 191 V HN 0.164 nan 8.190 nan 0.000 0.481 192 Y N 3.586 123.678 120.300 -0.346 0.000 2.417 192 Y HA 0.671 5.221 4.550 0.001 0.000 0.336 192 Y C 0.466 176.198 175.900 -0.280 0.000 0.961 192 Y CA -0.307 57.579 58.100 -0.356 0.000 1.215 192 Y CB 1.504 39.555 38.460 -0.683 0.000 1.120 192 Y HN 0.684 nan 8.280 nan 0.000 0.499 193 A N 2.176 125.000 122.820 0.007 0.000 2.365 193 A HA 0.659 4.980 4.320 0.001 0.000 0.318 193 A C -1.265 176.253 177.584 -0.110 0.000 1.091 193 A CA -0.717 51.298 52.037 -0.036 0.000 0.763 193 A CB 1.024 19.983 19.000 -0.069 0.000 1.248 193 A HN 0.809 nan 8.150 nan 0.000 0.442 194 c N 2.255 120.691 118.600 -0.273 0.000 2.281 194 c HA 0.637 5.208 4.570 0.001 0.000 0.323 194 c C -0.365 173.514 174.090 -0.352 0.000 1.270 194 c CA -0.399 55.587 56.329 -0.573 0.000 1.559 194 c CB -0.626 41.491 42.510 -0.654 0.000 2.239 194 c HN 0.819 nan 8.230 nan 0.000 0.488 195 E N 4.619 124.624 120.200 -0.326 0.000 2.113 195 E HA 0.465 4.816 4.350 0.001 0.000 0.273 195 E C -0.756 175.727 176.600 -0.195 0.000 0.924 195 E CA -0.374 55.904 56.400 -0.204 0.000 0.764 195 E CB 1.797 31.414 29.700 -0.139 0.000 1.104 195 E HN 0.593 nan 8.360 nan 0.000 0.406 196 V N 2.675 122.490 119.914 -0.165 0.000 2.612 196 V HA 0.446 4.566 4.120 0.001 0.000 0.301 196 V C 0.214 176.247 176.094 -0.102 0.000 1.046 196 V CA -0.481 61.730 62.300 -0.149 0.000 0.946 196 V CB 1.927 33.653 31.823 -0.162 0.000 1.003 196 V HN 0.649 nan 8.190 nan 0.000 0.459 197 T N 2.594 117.096 114.554 -0.086 0.000 2.916 197 T HA 0.664 5.015 4.350 0.001 0.000 0.298 197 T C -1.402 173.301 174.700 0.005 0.000 1.031 197 T CA -0.445 61.629 62.100 -0.042 0.000 0.993 197 T CB 1.308 70.149 68.868 -0.045 0.000 1.045 197 T HN 0.960 nan 8.240 nan 0.000 0.454 198 H N 0.422 119.436 119.070 -0.093 0.000 3.068 198 H HA 0.301 4.857 4.556 0.001 0.000 0.342 198 H C 0.587 175.899 175.328 -0.027 0.000 1.284 198 H CA -0.503 55.498 56.048 -0.078 0.000 1.181 198 H CB 1.658 31.354 29.762 -0.111 0.000 1.898 198 H HN 0.534 nan 8.280 nan 0.000 0.540 199 Q N 1.973 121.453 119.800 -0.534 0.000 2.297 199 Q HA -0.068 4.273 4.340 0.001 0.000 0.208 199 Q C 1.128 177.110 176.000 -0.030 0.000 0.981 199 Q CA 1.752 57.404 55.803 -0.253 0.000 0.876 199 Q CB -0.215 28.346 28.738 -0.295 0.000 0.921 199 Q HN 0.842 nan 8.270 nan 0.000 0.446 200 G N 0.070 108.992 108.800 0.203 0.000 2.920 200 G HA2 0.132 4.093 3.960 0.001 0.000 0.208 200 G HA3 0.132 4.093 3.960 0.001 0.000 0.208 200 G C 0.270 175.257 174.900 0.145 0.000 1.159 200 G CA -0.207 45.048 45.100 0.258 0.000 0.784 200 G HN 0.159 nan 8.290 nan 0.000 0.535 201 L N 0.199 121.488 121.223 0.110 0.000 2.317 201 L HA 0.348 4.689 4.340 0.001 0.000 0.281 201 L C 1.394 178.277 176.870 0.022 0.000 1.024 201 L CA -0.558 54.312 54.840 0.051 0.000 0.810 201 L CB 2.012 44.093 42.059 0.037 0.000 1.240 201 L HN 0.015 nan 8.230 nan 0.000 0.427 202 S N 0.495 116.202 115.700 0.012 0.000 2.414 202 S HA -0.011 4.459 4.470 0.001 0.000 0.227 202 S C 0.615 175.211 174.600 -0.006 0.000 1.022 202 S CA 0.698 58.899 58.200 0.003 0.000 0.958 202 S CB 0.201 63.402 63.200 0.002 0.000 0.797 202 S HN 0.712 nan 8.310 nan 0.000 0.493 203 S N 1.130 116.823 115.700 -0.010 0.000 2.546 203 S HA 0.557 5.028 4.470 0.001 0.000 0.274 203 S C -3.159 171.425 174.600 -0.025 0.000 1.121 203 S CA -1.500 56.689 58.200 -0.018 0.000 0.887 203 S CB 1.621 64.809 63.200 -0.019 0.000 1.094 203 S HN 0.073 nan 8.310 nan 0.000 0.474 204 P HA 0.077 nan 4.420 nan 0.000 0.260 204 P C -0.371 176.895 177.300 -0.057 0.000 1.185 204 P CA -0.041 63.030 63.100 -0.047 0.000 0.763 204 P CB 0.134 31.803 31.700 -0.052 0.000 0.776 205 V N 4.757 124.631 119.914 -0.067 0.000 2.614 205 V HA 0.185 4.306 4.120 0.001 0.000 0.291 205 V C 0.922 176.956 176.094 -0.100 0.000 1.049 205 V CA 0.585 62.838 62.300 -0.079 0.000 1.038 205 V CB 1.063 32.835 31.823 -0.085 0.000 0.980 205 V HN 0.619 nan 8.190 nan 0.000 0.481 206 T N 5.395 119.891 114.554 -0.096 0.000 2.893 206 T HA 0.549 4.900 4.350 0.001 0.000 0.291 206 T C -0.688 173.950 174.700 -0.104 0.000 1.028 206 T CA -0.834 61.202 62.100 -0.106 0.000 0.995 206 T CB 1.471 70.287 68.868 -0.087 0.000 1.051 206 T HN 0.458 nan 8.240 nan 0.000 0.470 207 K N 2.123 122.456 120.400 -0.111 0.000 2.535 207 K HA 0.684 5.004 4.320 0.001 0.000 0.250 207 K C -0.694 175.887 176.600 -0.031 0.000 0.948 207 K CA -0.581 55.659 56.287 -0.079 0.000 0.796 207 K CB 2.190 34.626 32.500 -0.107 0.000 1.216 207 K HN 0.872 nan 8.250 nan 0.000 0.432 208 S N 1.055 116.774 115.700 0.032 0.000 2.903 208 S HA 0.881 5.351 4.470 0.001 0.000 0.314 208 S C -1.105 173.632 174.600 0.227 0.000 1.177 208 S CA -0.874 57.360 58.200 0.057 0.000 0.859 208 S CB 1.425 64.606 63.200 -0.031 0.000 1.265 208 S HN 0.548 nan 8.310 nan 0.000 0.584 209 F N -1.083 118.936 119.950 0.116 0.000 2.655 209 F HA 0.512 5.039 4.527 0.001 0.000 0.324 209 F C -1.863 174.038 175.800 0.169 0.000 1.081 209 F CA -1.108 56.961 58.000 0.115 0.000 1.088 209 F CB 0.010 39.075 39.000 0.109 0.000 1.327 209 F HN 0.454 nan 8.300 nan 0.000 0.522 210 N N 3.591 122.429 118.700 0.230 0.000 2.497 210 N HA 0.231 4.972 4.740 0.001 0.000 0.271 210 N C -0.014 175.682 175.510 0.309 0.000 1.142 210 N CA -0.463 52.687 53.050 0.166 0.000 0.965 210 N CB 1.498 40.043 38.487 0.098 0.000 1.077 210 N HN 0.873 nan 8.380 nan 0.000 0.462 211 R N 0.928 121.614 120.500 0.309 0.000 2.758 211 R HA 0.065 4.406 4.340 0.001 0.000 0.263 211 R C 0.835 177.257 176.300 0.202 0.000 1.010 211 R CA 0.909 57.200 56.100 0.317 0.000 1.114 211 R CB 0.033 30.446 30.300 0.188 0.000 0.985 211 R HN 0.787 nan 8.270 nan 0.000 0.439 212 G N 2.386 111.296 108.800 0.183 0.000 2.356 212 G HA2 -0.265 3.696 3.960 0.001 0.000 0.296 212 G HA3 -0.265 3.696 3.960 0.001 0.000 0.296 212 G C 0.081 175.046 174.900 0.108 0.000 1.022 212 G CA 0.754 45.927 45.100 0.122 0.000 0.961 212 G HN 0.725 nan 8.290 nan 0.000 0.510 213 E N -1.121 119.157 120.200 0.130 0.000 3.191 213 E HA 0.347 4.697 4.350 0.001 0.000 0.192 213 E C 0.495 177.148 176.600 0.089 0.000 0.972 213 E CA 0.431 56.895 56.400 0.107 0.000 1.266 213 E CB 0.199 29.976 29.700 0.128 0.000 1.076 213 E HN 1.024 nan 8.360 nan 0.000 0.462 214 C N 0.000 119.342 119.300 0.070 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 59.041 59.018 0.039 0.000 1.963 214 C CB 0.000 27.751 27.740 0.018 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568