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 1vge_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPSS LSASVGDRVN IAcRASQGIS SALAWYQQKP GKAPRLLIYD DATA SEQUENCE ASNLESGVPS RFSGSGSGTD FTLTISSLQP EDFAIYYcQQ FNSYPLTFGG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.413 56.400 0.021 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 L N 1.878 123.100 121.223 -0.002 0.000 2.265 2 L HA 0.432 4.772 4.340 0.001 0.000 0.288 2 L C -0.893 175.971 176.870 -0.010 0.000 1.058 2 L CA -0.828 54.005 54.840 -0.013 0.000 0.809 2 L CB 1.279 43.315 42.059 -0.038 0.000 1.179 2 L HN 0.472 nan 8.230 nan 0.000 0.429 3 V N 6.015 125.931 119.914 0.003 0.000 2.498 3 V HA 0.323 4.444 4.120 0.001 0.000 0.279 3 V C 0.238 176.337 176.094 0.009 0.000 1.048 3 V CA -0.488 61.819 62.300 0.013 0.000 0.967 3 V CB 1.497 33.334 31.823 0.024 0.000 0.988 3 V HN 0.624 nan 8.190 nan 0.000 0.473 4 M N 3.905 123.512 119.600 0.011 0.000 2.167 4 M HA 0.424 4.904 4.480 0.001 0.000 0.333 4 M C -0.229 176.101 176.300 0.050 0.000 1.030 4 M CA -0.228 55.076 55.300 0.007 0.000 0.963 4 M CB 1.024 33.602 32.600 -0.038 0.000 1.589 4 M HN 0.528 nan 8.290 nan 0.000 0.431 5 T N 3.736 118.327 114.554 0.061 0.000 2.809 5 T HA 0.496 4.846 4.350 0.001 0.000 0.284 5 T C -0.134 174.628 174.700 0.105 0.000 0.992 5 T CA -0.536 61.613 62.100 0.081 0.000 0.957 5 T CB 1.617 70.527 68.868 0.068 0.000 0.942 5 T HN 0.516 nan 8.240 nan 0.000 0.439 6 Q N 1.352 121.227 119.800 0.125 0.000 2.226 6 Q HA 0.719 5.059 4.340 0.001 0.000 0.256 6 Q C -0.593 175.486 176.000 0.131 0.000 0.962 6 Q CA -0.709 55.190 55.803 0.159 0.000 0.887 6 Q CB 1.882 30.735 28.738 0.192 0.000 1.282 6 Q HN 0.543 nan 8.270 nan 0.000 0.449 7 S N 1.566 117.349 115.700 0.137 0.000 2.575 7 S HA 0.533 5.003 4.470 0.001 0.000 0.278 7 S C -2.566 172.086 174.600 0.086 0.000 1.139 7 S CA -1.313 56.946 58.200 0.098 0.000 0.954 7 S CB 1.247 64.497 63.200 0.083 0.000 1.054 7 S HN 0.399 nan 8.310 nan 0.000 0.483 8 P HA 0.349 nan 4.420 nan 0.000 0.289 8 P C 0.239 177.581 177.300 0.070 0.000 1.299 8 P CA -0.442 62.696 63.100 0.062 0.000 0.766 8 P CB 0.556 32.285 31.700 0.048 0.000 1.226 9 S N -1.603 114.136 115.700 0.064 0.000 2.425 9 S HA 0.076 4.546 4.470 0.001 0.000 0.225 9 S C 0.867 175.503 174.600 0.060 0.000 1.024 9 S CA 0.544 58.782 58.200 0.063 0.000 0.951 9 S CB -0.156 63.081 63.200 0.060 0.000 0.796 9 S HN 0.454 nan 8.310 nan 0.000 0.498 10 S N 0.030 115.767 115.700 0.061 0.000 2.556 10 S HA 0.776 5.246 4.470 0.001 0.000 0.271 10 S C -1.377 173.261 174.600 0.064 0.000 1.135 10 S CA -0.768 57.474 58.200 0.069 0.000 0.858 10 S CB 1.791 65.036 63.200 0.075 0.000 1.114 10 S HN 0.188 nan 8.310 nan 0.000 0.468 11 L N 1.130 122.397 121.223 0.074 0.000 2.518 11 L HA 0.693 5.033 4.340 0.001 0.000 0.257 11 L C -0.846 176.080 176.870 0.093 0.000 0.980 11 L CA -0.546 54.332 54.840 0.064 0.000 0.837 11 L CB 2.491 44.572 42.059 0.038 0.000 1.410 11 L HN 0.561 nan 8.230 nan 0.000 0.410 12 S N 0.578 116.332 115.700 0.090 0.000 2.538 12 S HA 0.949 5.420 4.470 0.001 0.000 0.288 12 S C -0.906 173.740 174.600 0.078 0.000 1.108 12 S CA -0.577 57.691 58.200 0.115 0.000 0.971 12 S CB 2.097 65.379 63.200 0.137 0.000 1.041 12 S HN 0.810 nan 8.310 nan 0.000 0.483 13 A N 1.712 124.572 122.820 0.067 0.000 2.609 13 A HA 0.850 5.170 4.320 0.001 0.000 0.291 13 A C -0.475 177.121 177.584 0.020 0.000 1.096 13 A CA -0.723 51.333 52.037 0.032 0.000 0.684 13 A CB 1.198 20.203 19.000 0.009 0.000 1.282 13 A HN 0.607 nan 8.150 nan 0.000 0.412 14 S N -0.501 115.199 115.700 0.000 0.000 2.669 14 S HA 0.542 5.012 4.470 0.001 0.000 0.270 14 S C 0.523 175.106 174.600 -0.029 0.000 1.225 14 S CA 0.018 58.206 58.200 -0.019 0.000 0.991 14 S CB 1.375 64.563 63.200 -0.020 0.000 0.987 14 S HN 1.804 nan 8.310 nan 0.000 0.552 15 V N -0.057 119.833 119.914 -0.039 0.000 2.686 15 V HA 0.689 4.809 4.120 0.001 0.000 0.295 15 V C 1.049 177.118 176.094 -0.043 0.000 1.055 15 V CA 0.584 62.859 62.300 -0.040 0.000 1.050 15 V CB 0.052 31.850 31.823 -0.041 0.000 0.984 15 V HN 1.316 nan 8.190 nan 0.000 0.482 16 G N 3.089 111.859 108.800 -0.051 0.000 2.213 16 G HA2 -0.194 3.766 3.960 0.001 0.000 0.236 16 G HA3 -0.194 3.766 3.960 0.001 0.000 0.236 16 G C -0.102 174.764 174.900 -0.056 0.000 0.991 16 G CA 0.196 45.265 45.100 -0.052 0.000 0.629 16 G HN 0.909 nan 8.290 nan 0.000 0.517 17 D N 0.215 120.582 120.400 -0.054 0.000 2.339 17 D HA 0.487 5.127 4.640 0.001 0.000 0.245 17 D C 0.768 177.023 176.300 -0.075 0.000 1.115 17 D CA -0.195 53.774 54.000 -0.053 0.000 0.917 17 D CB 0.730 41.505 40.800 -0.040 0.000 1.192 17 D HN 0.442 nan 8.370 nan 0.000 0.428 18 R N 1.152 121.607 120.500 -0.074 0.000 2.265 18 R HA 0.458 4.799 4.340 0.001 0.000 0.319 18 R C -0.904 175.340 176.300 -0.094 0.000 1.006 18 R CA -0.663 55.380 56.100 -0.094 0.000 0.880 18 R CB 0.660 30.910 30.300 -0.082 0.000 1.077 18 R HN 0.302 nan 8.270 nan 0.000 0.454 19 V N 1.678 121.517 119.914 -0.125 0.000 2.715 19 V HA 0.625 4.745 4.120 0.001 0.000 0.310 19 V C -1.140 174.863 176.094 -0.151 0.000 1.054 19 V CA -0.925 61.301 62.300 -0.122 0.000 0.928 19 V CB 2.087 33.834 31.823 -0.126 0.000 1.007 19 V HN 0.906 nan 8.190 nan 0.000 0.437 20 N N 3.998 122.624 118.700 -0.124 0.000 2.399 20 N HA 0.730 5.470 4.740 0.001 0.000 0.284 20 N C -1.195 174.250 175.510 -0.109 0.000 1.025 20 N CA -0.438 52.537 53.050 -0.125 0.000 0.885 20 N CB 2.157 40.598 38.487 -0.077 0.000 1.339 20 N HN 0.766 nan 8.380 nan 0.000 0.487 21 I N 1.584 122.064 120.570 -0.151 0.000 2.441 21 I HA 0.641 4.812 4.170 0.001 0.000 0.295 21 I C -0.118 176.034 176.117 0.058 0.000 0.994 21 I CA -0.892 60.369 61.300 -0.065 0.000 1.144 21 I CB 1.741 39.656 38.000 -0.141 0.000 1.314 21 I HN 0.472 nan 8.210 nan 0.000 0.445 22 A N 4.911 127.829 122.820 0.163 0.000 2.306 22 A HA 0.720 5.041 4.320 0.001 0.000 0.330 22 A C -0.965 176.827 177.584 0.347 0.000 1.146 22 A CA -0.453 51.727 52.037 0.239 0.000 0.827 22 A CB 1.521 20.607 19.000 0.143 0.000 1.178 22 A HN 0.843 nan 8.150 nan 0.000 0.490 23 c N 1.772 120.592 118.600 0.368 0.000 2.481 23 c HA 0.813 5.384 4.570 0.001 0.000 0.324 23 c C -0.479 173.748 174.090 0.228 0.000 1.170 23 c CA -0.599 55.884 56.329 0.256 0.000 1.361 23 c CB 0.535 43.132 42.510 0.146 0.000 1.977 23 c HN 0.983 nan 8.230 nan 0.000 0.459 24 R N 3.176 123.767 120.500 0.151 0.000 2.589 24 R HA 0.762 5.103 4.340 0.001 0.000 0.293 24 R C -0.250 176.115 176.300 0.109 0.000 0.963 24 R CA 0.032 56.214 56.100 0.136 0.000 0.905 24 R CB 1.750 32.099 30.300 0.083 0.000 1.144 24 R HN 0.924 nan 8.270 nan 0.000 0.459 25 A N 1.057 123.958 122.820 0.134 0.000 2.301 25 A HA 0.256 4.576 4.320 0.001 0.000 0.298 25 A C 0.834 178.447 177.584 0.049 0.000 1.185 25 A CA -0.350 51.734 52.037 0.078 0.000 0.830 25 A CB 0.737 19.813 19.000 0.127 0.000 1.112 25 A HN 0.923 nan 8.150 nan 0.000 0.508 26 S N 1.311 117.027 115.700 0.026 0.000 2.537 26 S HA -0.009 4.461 4.470 0.001 0.000 0.240 26 S C 0.547 175.157 174.600 0.015 0.000 0.981 26 S CA 1.057 59.270 58.200 0.021 0.000 0.948 26 S CB -0.591 62.618 63.200 0.016 0.000 0.759 26 S HN 0.934 nan 8.310 nan 0.000 0.531 27 Q N -1.325 118.484 119.800 0.015 0.000 2.687 27 Q HA 0.550 4.891 4.340 0.001 0.000 0.295 27 Q C -0.344 175.666 176.000 0.016 0.000 0.920 27 Q CA -0.986 54.823 55.803 0.010 0.000 0.766 27 Q CB 0.447 29.187 28.738 0.003 0.000 1.467 27 Q HN 0.116 nan 8.270 nan 0.000 0.415 28 G N 1.145 109.951 108.800 0.010 0.000 2.265 28 G HA2 0.328 4.289 3.960 0.001 0.000 0.240 28 G HA3 0.328 4.289 3.960 0.001 0.000 0.240 28 G C 0.528 175.436 174.900 0.013 0.000 1.270 28 G CA -0.065 45.045 45.100 0.017 0.000 0.901 28 G HN 0.684 nan 8.290 nan 0.000 0.507 29 I N -0.548 120.050 120.570 0.047 0.000 4.102 29 I HA 0.288 4.458 4.170 0.001 0.000 0.325 29 I C 1.002 177.108 176.117 -0.019 0.000 1.471 29 I CA -0.103 61.181 61.300 -0.027 0.000 1.133 29 I CB -0.272 37.659 38.000 -0.116 0.000 1.184 29 I HN 0.503 nan 8.210 nan 0.000 0.451 30 S N 1.814 117.543 115.700 0.049 0.000 4.150 30 S HA -0.309 4.161 4.470 0.001 0.000 0.575 30 S C 1.048 175.727 174.600 0.132 0.000 1.878 30 S CA 1.838 60.068 58.200 0.049 0.000 4.245 30 S CB -1.355 61.843 63.200 -0.004 0.000 0.231 30 S HN 0.639 nan 8.310 nan 0.000 0.469 31 S N 1.367 117.090 115.700 0.038 0.000 2.650 31 S HA 0.568 5.039 4.470 0.001 0.000 0.240 31 S C 0.207 174.686 174.600 -0.201 0.000 1.007 31 S CA 0.346 58.578 58.200 0.053 0.000 0.984 31 S CB 0.880 64.116 63.200 0.059 0.000 0.910 31 S HN 0.917 nan 8.310 nan 0.000 0.509 32 A N 1.795 124.343 122.820 -0.454 0.000 3.091 32 A HA 0.605 4.926 4.320 0.001 0.000 0.264 32 A C -0.348 176.395 177.584 -1.401 0.000 1.673 32 A CA -0.130 51.216 52.037 -1.151 0.000 1.362 32 A CB -0.507 17.801 19.000 -1.154 0.000 1.137 32 A HN 0.426 nan 8.150 nan 0.000 0.617 33 L N 1.283 121.963 121.223 -0.904 0.000 2.385 33 L HA 0.814 5.154 4.340 0.001 0.000 0.273 33 L C -0.140 176.591 176.870 -0.232 0.000 0.990 33 L CA -0.047 54.359 54.840 -0.722 0.000 0.821 33 L CB 1.893 43.264 42.059 -1.145 0.000 1.279 33 L HN 0.443 nan 8.230 nan 0.000 0.412 34 A N 3.512 126.251 122.820 -0.134 0.000 2.354 34 A HA 0.811 5.131 4.320 0.001 0.000 0.321 34 A C -2.029 175.331 177.584 -0.374 0.000 1.125 34 A CA -0.467 51.516 52.037 -0.090 0.000 0.799 34 A CB 0.877 19.879 19.000 0.004 0.000 1.293 34 A HN 0.735 nan 8.150 nan 0.000 0.452 35 W N 0.053 121.187 121.300 -0.277 0.000 2.656 35 W HA 0.648 5.308 4.660 0.001 0.000 0.327 35 W C -1.222 175.044 176.519 -0.422 0.000 1.041 35 W CA 0.056 57.294 57.345 -0.179 0.000 1.229 35 W CB 1.637 31.073 29.460 -0.039 0.000 1.397 35 W HN 0.629 nan 8.180 nan 0.000 0.479 36 Y N 1.068 121.623 120.300 0.425 0.000 2.549 36 Y HA 0.407 4.957 4.550 0.000 0.000 0.339 36 Y C -0.032 175.983 175.900 0.192 0.000 1.053 36 Y CA -1.319 56.944 58.100 0.272 0.000 1.105 36 Y CB 1.972 40.593 38.460 0.269 0.000 1.258 36 Y HN 0.264 nan 8.280 nan 0.000 0.478 37 Q N 2.440 122.330 119.800 0.150 0.000 2.322 37 Q HA 0.330 4.671 4.340 0.001 0.000 0.265 37 Q C -1.492 174.432 176.000 -0.126 0.000 0.985 37 Q CA -0.808 54.867 55.803 -0.214 0.000 0.849 37 Q CB 1.618 30.198 28.738 -0.263 0.000 1.274 37 Q HN 0.785 nan 8.270 nan 0.000 0.449 38 Q N 4.114 123.793 119.800 -0.201 0.000 2.320 38 Q HA 0.286 4.626 4.340 0.001 0.000 0.268 38 Q C -1.154 174.745 176.000 -0.169 0.000 1.023 38 Q CA -0.832 54.919 55.803 -0.087 0.000 0.744 38 Q CB 1.095 29.866 28.738 0.055 0.000 1.246 38 Q HN 0.420 nan 8.270 nan 0.000 0.462 39 K N 4.114 124.444 120.400 -0.117 0.000 2.298 39 K HA 0.280 4.601 4.320 0.001 0.000 0.280 39 K C -2.496 174.082 176.600 -0.036 0.000 1.032 39 K CA -1.931 54.301 56.287 -0.092 0.000 0.958 39 K CB 0.427 32.928 32.500 0.002 0.000 0.978 39 K HN 0.494 nan 8.250 nan 0.000 0.472 40 P HA -0.092 nan 4.420 nan 0.000 0.258 40 P C 0.426 177.763 177.300 0.062 0.000 1.172 40 P CA 1.206 64.341 63.100 0.058 0.000 0.762 40 P CB 0.171 31.970 31.700 0.165 0.000 0.764 41 G N 1.714 110.535 108.800 0.035 0.000 2.171 41 G HA2 -0.223 3.737 3.960 0.001 0.000 0.238 41 G HA3 -0.223 3.737 3.960 0.001 0.000 0.238 41 G C -0.054 174.851 174.900 0.008 0.000 1.039 41 G CA -0.255 44.859 45.100 0.023 0.000 0.759 41 G HN 0.540 nan 8.290 nan 0.000 0.501 42 K N -0.960 119.439 120.400 -0.001 0.000 2.495 42 K HA 0.764 5.084 4.320 0.001 0.000 0.268 42 K C 0.168 176.754 176.600 -0.024 0.000 1.008 42 K CA -0.420 55.861 56.287 -0.009 0.000 0.882 42 K CB 1.903 34.402 32.500 -0.002 0.000 1.443 42 K HN 0.674 nan 8.250 nan 0.000 0.447 43 A N 2.100 124.904 122.820 -0.027 0.000 2.440 43 A HA 0.370 4.690 4.320 0.001 0.000 0.251 43 A C -2.333 175.232 177.584 -0.031 0.000 1.089 43 A CA -0.929 51.081 52.037 -0.044 0.000 0.779 43 A CB -0.512 18.464 19.000 -0.039 0.000 1.022 43 A HN 0.298 nan 8.150 nan 0.000 0.492 44 P HA 0.093 nan 4.420 nan 0.000 0.267 44 P C -0.280 177.071 177.300 0.086 0.000 1.201 44 P CA 0.161 63.264 63.100 0.004 0.000 0.775 44 P CB 0.374 32.001 31.700 -0.123 0.000 0.854 45 R N 2.496 123.103 120.500 0.177 0.000 2.561 45 R HA 0.392 4.733 4.340 0.001 0.000 0.297 45 R C -1.143 175.308 176.300 0.253 0.000 0.969 45 R CA -1.145 55.061 56.100 0.177 0.000 0.879 45 R CB 0.980 31.316 30.300 0.061 0.000 1.178 45 R HN 0.355 nan 8.270 nan 0.000 0.445 46 L N 5.481 126.837 121.223 0.222 0.000 2.462 46 L HA 0.106 4.447 4.340 0.001 0.000 0.272 46 L C 0.228 177.083 176.870 -0.025 0.000 1.166 46 L CA 0.690 55.548 54.840 0.029 0.000 0.880 46 L CB 0.596 42.697 42.059 0.069 0.000 1.142 46 L HN 0.793 nan 8.230 nan 0.000 0.473 47 L N 5.225 126.397 121.223 -0.085 0.000 2.433 47 L HA 0.341 4.681 4.340 0.001 0.000 0.200 47 L C 0.203 177.075 176.870 0.004 0.000 1.059 47 L CA 0.184 54.967 54.840 -0.094 0.000 0.835 47 L CB 0.091 42.028 42.059 -0.203 0.000 1.076 47 L HN 0.452 nan 8.230 nan 0.000 0.481 48 I N -0.544 120.058 120.570 0.052 0.000 2.619 48 I HA 0.283 4.453 4.170 0.001 0.000 0.292 48 I C -1.373 174.821 176.117 0.129 0.000 1.100 48 I CA -0.880 60.475 61.300 0.091 0.000 1.043 48 I CB 2.346 40.454 38.000 0.181 0.000 1.239 48 I HN -0.039 nan 8.210 nan 0.000 0.420 49 Y N 1.825 122.155 120.300 0.049 0.000 2.576 49 Y HA 0.568 5.118 4.550 0.000 0.000 0.346 49 Y C -0.269 175.710 175.900 0.130 0.000 1.018 49 Y CA -1.562 56.580 58.100 0.070 0.000 1.050 49 Y CB 0.934 39.393 38.460 -0.001 0.000 1.280 49 Y HN 0.569 nan 8.280 nan 0.000 0.474 50 D N 1.425 122.001 120.400 0.293 0.000 2.723 50 D HA -0.253 4.387 4.640 0.001 0.000 0.236 50 D C 1.202 177.527 176.300 0.043 0.000 1.138 50 D CA 1.635 55.727 54.000 0.155 0.000 0.676 50 D CB -1.254 39.617 40.800 0.117 0.000 1.069 50 D HN 1.511 nan 8.370 nan 0.000 0.430 51 A N -1.322 121.523 122.820 0.042 0.000 3.925 51 A HA -0.399 3.922 4.320 0.001 0.000 0.247 51 A C 1.757 179.439 177.584 0.165 0.000 0.630 51 A CA 3.269 55.387 52.037 0.136 0.000 1.174 51 A CB -1.787 17.372 19.000 0.264 0.000 1.222 51 A HN 1.314 nan 8.150 nan 0.000 0.676 52 S N -1.641 114.088 115.700 0.048 0.000 2.817 52 S HA 0.316 4.786 4.470 0.001 0.000 0.262 52 S C -0.144 174.398 174.600 -0.096 0.000 1.051 52 S CA 0.361 58.568 58.200 0.011 0.000 1.185 52 S CB -0.449 62.766 63.200 0.025 0.000 1.152 52 S HN 0.655 nan 8.310 nan 0.000 0.653 53 N N 2.002 120.538 118.700 -0.274 0.000 2.419 53 N HA 0.406 5.146 4.740 0.001 0.000 0.264 53 N C -0.943 174.345 175.510 -0.370 0.000 1.031 53 N CA -0.472 52.317 53.050 -0.435 0.000 0.951 53 N CB 0.982 38.904 38.487 -0.941 0.000 1.101 53 N HN 0.267 nan 8.380 nan 0.000 0.488 54 L N 1.935 123.077 121.223 -0.135 0.000 2.397 54 L HA 0.151 4.491 4.340 0.001 0.000 0.271 54 L C 0.755 177.677 176.870 0.088 0.000 1.148 54 L CA -0.255 54.579 54.840 -0.010 0.000 0.825 54 L CB 0.908 42.991 42.059 0.041 0.000 1.117 54 L HN 0.573 nan 8.230 nan 0.000 0.456 55 E N 2.452 122.756 120.200 0.174 0.000 2.383 55 E HA 0.023 4.374 4.350 0.001 0.000 0.264 55 E C -0.156 176.525 176.600 0.135 0.000 1.050 55 E CA -0.101 56.451 56.400 0.252 0.000 0.896 55 E CB 1.119 30.930 29.700 0.185 0.000 0.982 55 E HN 0.461 nan 8.360 nan 0.000 0.424 56 S N 2.815 118.584 115.700 0.116 0.000 2.558 56 S HA 0.316 4.786 4.470 0.001 0.000 0.293 56 S C 1.148 175.784 174.600 0.059 0.000 1.292 56 S CA 1.006 59.252 58.200 0.076 0.000 1.063 56 S CB -0.425 62.811 63.200 0.060 0.000 0.831 56 S HN 1.138 nan 8.310 nan 0.000 0.499 57 G N 2.761 111.594 108.800 0.055 0.000 2.234 57 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 57 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 57 G C 0.210 175.147 174.900 0.061 0.000 0.987 57 G CA 0.131 45.262 45.100 0.051 0.000 0.625 57 G HN 1.046 nan 8.290 nan 0.000 0.532 58 V N 2.690 122.644 119.914 0.067 0.000 2.686 58 V HA 0.397 4.518 4.120 0.001 0.000 0.295 58 V C -1.123 175.062 176.094 0.151 0.000 1.055 58 V CA -0.959 61.389 62.300 0.081 0.000 1.050 58 V CB 1.137 32.978 31.823 0.031 0.000 0.984 58 V HN 0.184 nan 8.190 nan 0.000 0.482 59 P HA 0.059 nan 4.420 nan 0.000 0.266 59 P C 0.715 178.141 177.300 0.210 0.000 1.195 59 P CA 0.037 63.269 63.100 0.220 0.000 0.768 59 P CB 0.424 32.273 31.700 0.248 0.000 0.838 60 S N 2.566 118.325 115.700 0.099 0.000 2.584 60 S HA -0.181 4.289 4.470 0.001 0.000 0.240 60 S C 1.358 175.961 174.600 0.005 0.000 0.975 60 S CA 0.496 58.730 58.200 0.056 0.000 0.949 60 S CB -0.707 62.508 63.200 0.024 0.000 0.761 60 S HN 0.597 nan 8.310 nan 0.000 0.536 61 R N -0.214 120.245 120.500 -0.068 0.000 2.310 61 R HA 0.230 4.570 4.340 0.001 0.000 0.202 61 R C -0.626 175.452 176.300 -0.370 0.000 0.933 61 R CA -0.124 55.840 56.100 -0.227 0.000 1.054 61 R CB -0.331 29.786 30.300 -0.305 0.000 0.985 61 R HN 0.346 nan 8.270 nan 0.000 0.489 62 F N 2.128 122.048 119.950 -0.049 0.000 2.410 62 F HA 0.302 4.830 4.527 0.001 0.000 0.348 62 F C 0.538 176.289 175.800 -0.081 0.000 1.106 62 F CA -0.146 57.807 58.000 -0.078 0.000 1.163 62 F CB 1.616 40.589 39.000 -0.045 0.000 1.129 62 F HN 0.099 nan 8.300 nan 0.000 0.516 63 S N 1.230 116.961 115.700 0.052 0.000 2.579 63 S HA 0.939 5.409 4.470 0.001 0.000 0.272 63 S C -0.719 173.858 174.600 -0.039 0.000 1.141 63 S CA -0.800 57.405 58.200 0.008 0.000 0.843 63 S CB 1.783 64.972 63.200 -0.019 0.000 1.122 63 S HN 0.934 nan 8.310 nan 0.000 0.468 64 G N 0.177 108.977 108.800 -0.001 0.000 2.574 64 G HA2 0.774 4.734 3.960 0.001 0.000 0.299 64 G HA3 0.774 4.734 3.960 0.001 0.000 0.299 64 G C -0.825 174.132 174.900 0.095 0.000 1.298 64 G CA -0.436 44.688 45.100 0.039 0.000 0.952 64 G HN 1.617 nan 8.290 nan 0.000 0.477 65 S N -1.176 114.616 115.700 0.153 0.000 2.656 65 S HA 0.961 5.432 4.470 0.001 0.000 0.273 65 S C -0.124 174.582 174.600 0.176 0.000 1.168 65 S CA -0.099 58.178 58.200 0.128 0.000 0.817 65 S CB 1.687 64.915 63.200 0.047 0.000 1.146 65 S HN 2.664 nan 8.310 nan 0.000 0.475 66 G N -0.390 108.433 108.800 0.039 0.000 2.459 66 G HA2 0.432 4.392 3.960 0.001 0.000 0.685 66 G HA3 0.432 4.392 3.960 0.001 0.000 0.685 66 G C -0.700 174.054 174.900 -0.244 0.000 1.303 66 G CA -0.145 44.825 45.100 -0.216 0.000 0.907 66 G HN 1.815 nan 8.290 nan 0.000 0.632 67 S N -0.760 114.599 115.700 -0.568 0.000 2.552 67 S HA 0.840 5.310 4.470 0.001 0.000 0.272 67 S C 1.023 175.373 174.600 -0.418 0.000 1.150 67 S CA 1.373 59.401 58.200 -0.287 0.000 0.849 67 S CB 1.016 64.155 63.200 -0.102 0.000 1.113 67 S HN 2.997 nan 8.310 nan 0.000 0.458 68 G N 2.671 111.384 108.800 -0.145 0.000 4.026 68 G HA2 -0.289 3.671 3.960 0.001 0.000 0.309 68 G HA3 -0.289 3.671 3.960 0.001 0.000 0.309 68 G C 0.889 175.752 174.900 -0.061 0.000 1.411 68 G CA 1.191 46.236 45.100 -0.092 0.000 1.037 68 G HN 1.344 nan 8.290 nan 0.000 0.687 69 T N 0.558 114.988 114.554 -0.207 0.000 2.966 69 T HA 0.332 4.683 4.350 0.001 0.000 0.254 69 T C -0.623 173.997 174.700 -0.133 0.000 0.961 69 T CA 0.894 62.960 62.100 -0.057 0.000 0.915 69 T CB 0.173 69.018 68.868 -0.038 0.000 1.186 69 T HN 0.430 nan 8.240 nan 0.000 0.505 70 D N 0.745 120.875 120.400 -0.449 0.000 2.391 70 D HA 0.514 5.155 4.640 0.001 0.000 0.245 70 D C -1.197 174.774 176.300 -0.550 0.000 1.069 70 D CA -0.196 53.637 54.000 -0.279 0.000 0.831 70 D CB 1.245 41.950 40.800 -0.158 0.000 1.204 70 D HN 0.185 nan 8.370 nan 0.000 0.503 71 F N 0.207 120.215 119.950 0.096 0.000 2.563 71 F HA 0.487 5.014 4.527 0.000 0.000 0.316 71 F C 0.556 176.520 175.800 0.273 0.000 1.076 71 F CA -0.612 57.495 58.000 0.178 0.000 0.921 71 F CB 2.297 41.402 39.000 0.174 0.000 1.209 71 F HN -0.090 nan 8.300 nan 0.000 0.462 72 T N 3.247 118.028 114.554 0.377 0.000 2.861 72 T HA 0.538 4.889 4.350 0.001 0.000 0.287 72 T C -1.432 173.260 174.700 -0.013 0.000 1.003 72 T CA -0.502 61.706 62.100 0.179 0.000 0.977 72 T CB 1.724 70.624 68.868 0.054 0.000 0.996 72 T HN 0.475 nan 8.240 nan 0.000 0.448 73 L N 3.114 124.080 121.223 -0.429 0.000 2.296 73 L HA 0.692 5.033 4.340 0.001 0.000 0.286 73 L C -0.443 176.185 176.870 -0.404 0.000 1.023 73 L CA 0.187 54.587 54.840 -0.732 0.000 0.812 73 L CB 1.334 42.444 42.059 -1.581 0.000 1.223 73 L HN 0.603 nan 8.230 nan 0.000 0.421 74 T N 6.408 120.809 114.554 -0.256 0.000 2.797 74 T HA 0.562 4.912 4.350 0.001 0.000 0.279 74 T C -0.137 174.428 174.700 -0.224 0.000 0.991 74 T CA -0.139 61.838 62.100 -0.205 0.000 0.979 74 T CB 0.903 69.688 68.868 -0.138 0.000 0.943 74 T HN 0.433 nan 8.240 nan 0.000 0.444 75 I N 3.072 123.477 120.570 -0.276 0.000 2.307 75 I HA 0.176 4.346 4.170 0.001 0.000 0.289 75 I C 1.517 177.458 176.117 -0.292 0.000 1.021 75 I CA -0.481 60.579 61.300 -0.401 0.000 1.224 75 I CB 1.541 39.283 38.000 -0.430 0.000 1.376 75 I HN 0.755 nan 8.210 nan 0.000 0.470 76 S N 2.735 118.274 115.700 -0.268 0.000 2.436 76 S HA -0.042 4.428 4.470 0.001 0.000 0.228 76 S C 0.906 175.410 174.600 -0.159 0.000 1.014 76 S CA 0.170 58.263 58.200 -0.178 0.000 0.950 76 S CB 0.103 63.218 63.200 -0.140 0.000 0.784 76 S HN 0.598 nan 8.310 nan 0.000 0.504 77 S N 0.949 116.539 115.700 -0.184 0.000 2.620 77 S HA 0.467 4.938 4.470 0.001 0.000 0.244 77 S C -0.777 173.734 174.600 -0.148 0.000 1.192 77 S CA -0.875 57.245 58.200 -0.133 0.000 1.148 77 S CB 0.398 63.535 63.200 -0.106 0.000 1.106 77 S HN 0.399 nan 8.310 nan 0.000 0.474 78 L N 4.524 125.669 121.223 -0.129 0.000 2.559 78 L HA 0.349 4.689 4.340 0.001 0.000 0.282 78 L C -0.113 176.718 176.870 -0.066 0.000 1.232 78 L CA 1.399 56.176 54.840 -0.105 0.000 0.885 78 L CB 0.376 42.395 42.059 -0.068 0.000 1.131 78 L HN 0.656 nan 8.230 nan 0.000 0.498 79 Q N 6.390 126.167 119.800 -0.039 0.000 2.399 79 Q HA 0.435 4.775 4.340 0.001 0.000 0.276 79 Q C -1.916 174.101 176.000 0.030 0.000 1.098 79 Q CA -1.806 53.990 55.803 -0.011 0.000 0.827 79 Q CB 1.455 30.186 28.738 -0.010 0.000 1.386 79 Q HN 0.415 nan 8.270 nan 0.000 0.443 80 P HA -0.196 nan 4.420 nan 0.000 0.216 80 P C 0.741 178.096 177.300 0.091 0.000 1.150 80 P CA 1.432 64.552 63.100 0.033 0.000 0.837 80 P CB 0.304 31.995 31.700 -0.014 0.000 0.786 81 E N -0.029 120.225 120.200 0.090 0.000 2.515 81 E HA -0.146 4.204 4.350 0.001 0.000 0.201 81 E C 0.432 177.146 176.600 0.190 0.000 1.071 81 E CA 0.763 57.240 56.400 0.129 0.000 0.880 81 E CB -0.843 28.919 29.700 0.103 0.000 0.828 81 E HN 0.222 nan 8.360 nan 0.000 0.540 82 D N 0.713 121.240 120.400 0.211 0.000 2.340 82 D HA 0.014 4.654 4.640 0.001 0.000 0.220 82 D C 0.088 176.577 176.300 0.315 0.000 1.039 82 D CA -0.105 54.075 54.000 0.299 0.000 0.866 82 D CB -0.499 40.449 40.800 0.247 0.000 0.913 82 D HN 0.196 nan 8.370 nan 0.000 0.523 83 F N 1.873 121.907 119.950 0.140 0.000 2.602 83 F HA 0.274 4.802 4.527 0.001 0.000 0.385 83 F C 0.181 176.036 175.800 0.091 0.000 1.063 83 F CA -0.266 57.807 58.000 0.121 0.000 1.233 83 F CB 0.249 39.282 39.000 0.056 0.000 1.067 83 F HN -0.012 nan 8.300 nan 0.000 0.564 84 A N 5.240 127.627 122.820 -0.722 0.000 2.415 84 A HA 0.590 4.910 4.320 0.001 0.000 0.294 84 A C -1.885 175.362 177.584 -0.561 0.000 1.019 84 A CA -0.887 50.716 52.037 -0.724 0.000 0.603 84 A CB 0.068 18.665 19.000 -0.672 0.000 1.382 84 A HN 0.606 nan 8.150 nan 0.000 0.483 85 I N 0.459 120.727 120.570 -0.503 0.000 2.412 85 I HA 0.556 4.727 4.170 0.001 0.000 0.296 85 I C -1.071 174.742 176.117 -0.506 0.000 0.987 85 I CA -0.060 61.020 61.300 -0.367 0.000 1.180 85 I CB 1.241 39.047 38.000 -0.323 0.000 1.340 85 I HN 0.503 nan 8.210 nan 0.000 0.455 86 Y N 5.244 125.397 120.300 -0.246 0.000 2.352 86 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 86 Y C -0.872 174.974 175.900 -0.089 0.000 0.992 86 Y CA -0.490 57.583 58.100 -0.044 0.000 1.100 86 Y CB 1.303 39.793 38.460 0.050 0.000 1.192 86 Y HN 0.349 nan 8.280 nan 0.000 0.458 87 Y N 1.512 122.104 120.300 0.488 0.000 2.446 87 Y HA 0.573 5.123 4.550 0.001 0.000 0.345 87 Y C -0.097 175.996 175.900 0.321 0.000 0.984 87 Y CA -1.501 56.844 58.100 0.409 0.000 1.058 87 Y CB 1.481 40.184 38.460 0.406 0.000 1.220 87 Y HN 0.698 nan 8.280 nan 0.000 0.455 88 c N 1.190 119.868 118.600 0.129 0.000 2.391 88 c HA 0.876 5.446 4.570 0.001 0.000 0.339 88 c C -0.656 173.325 174.090 -0.183 0.000 1.205 88 c CA -0.849 55.198 56.329 -0.469 0.000 1.937 88 c CB 0.484 42.332 42.510 -1.104 0.000 2.341 88 c HN 0.928 nan 8.230 nan 0.000 0.516 89 Q N 1.676 121.296 119.800 -0.300 0.000 2.375 89 Q HA 0.666 5.006 4.340 0.001 0.000 0.271 89 Q C -0.901 174.851 176.000 -0.413 0.000 1.074 89 Q CA -0.373 55.137 55.803 -0.487 0.000 0.808 89 Q CB 1.603 29.864 28.738 -0.795 0.000 1.327 89 Q HN 0.828 nan 8.270 nan 0.000 0.441 90 Q N 1.547 121.103 119.800 -0.406 0.000 2.214 90 Q HA 0.521 4.861 4.340 0.001 0.000 0.251 90 Q C -0.879 174.959 176.000 -0.271 0.000 0.936 90 Q CA -0.677 54.877 55.803 -0.415 0.000 0.894 90 Q CB 0.771 29.297 28.738 -0.353 0.000 1.252 90 Q HN 0.786 nan 8.270 nan 0.000 0.448 91 F N -0.655 119.135 119.950 -0.267 0.000 2.777 91 F HA 0.497 5.024 4.527 0.000 0.000 0.361 91 F C 0.323 175.977 175.800 -0.244 0.000 1.254 91 F CA -0.858 56.985 58.000 -0.261 0.000 1.181 91 F CB -0.128 38.742 39.000 -0.217 0.000 1.082 91 F HN 0.684 nan 8.300 nan 0.000 0.510 92 N N 0.548 119.061 118.700 -0.312 0.000 2.368 92 N HA 0.040 4.781 4.740 0.001 0.000 0.176 92 N C -0.164 175.237 175.510 -0.182 0.000 1.021 92 N CA 0.725 53.636 53.050 -0.231 0.000 0.888 92 N CB 0.457 38.809 38.487 -0.224 0.000 0.995 92 N HN 0.321 nan 8.380 nan 0.000 0.437 93 S N -0.717 114.871 115.700 -0.188 0.000 2.595 93 S HA 0.438 4.908 4.470 0.001 0.000 0.281 93 S C -1.523 172.984 174.600 -0.155 0.000 1.117 93 S CA -0.569 57.552 58.200 -0.131 0.000 0.873 93 S CB 1.392 64.561 63.200 -0.053 0.000 1.108 93 S HN 0.115 nan 8.310 nan 0.000 0.477 94 Y N 2.421 122.720 120.300 -0.001 0.000 2.308 94 Y HA 0.424 4.974 4.550 0.000 0.000 0.329 94 Y C -1.621 174.279 175.900 -0.001 0.000 1.111 94 Y CA -1.783 56.318 58.100 0.002 0.000 1.179 94 Y CB 0.163 38.627 38.460 0.006 0.000 1.201 94 Y HN 0.397 nan 8.280 nan 0.000 0.483 95 P HA 0.157 nan 4.420 nan 0.000 0.271 95 P C -0.746 176.604 177.300 0.084 0.000 1.216 95 P CA -0.270 62.925 63.100 0.157 0.000 0.776 95 P CB 0.923 32.683 31.700 0.101 0.000 0.881 96 L N 2.419 123.692 121.223 0.083 0.000 2.456 96 L HA 0.240 4.581 4.340 0.001 0.000 0.272 96 L C 0.968 177.813 176.870 -0.042 0.000 1.189 96 L CA 0.337 55.156 54.840 -0.035 0.000 0.846 96 L CB 0.109 42.154 42.059 -0.024 0.000 1.111 96 L HN 0.576 nan 8.230 nan 0.000 0.475 97 T N -0.823 113.633 114.554 -0.163 0.000 2.912 97 T HA 0.626 4.976 4.350 0.001 0.000 0.299 97 T C -0.649 173.897 174.700 -0.256 0.000 1.052 97 T CA -0.735 61.314 62.100 -0.086 0.000 0.996 97 T CB 1.410 70.260 68.868 -0.029 0.000 1.070 97 T HN 0.108 nan 8.240 nan 0.000 0.465 98 F N 0.768 120.693 119.950 -0.041 0.000 2.440 98 F HA 0.725 5.253 4.527 0.001 0.000 0.328 98 F C 1.294 177.107 175.800 0.021 0.000 1.070 98 F CA -0.448 57.533 58.000 -0.031 0.000 1.011 98 F CB 1.253 40.179 39.000 -0.123 0.000 1.226 98 F HN 0.981 nan 8.300 nan 0.000 0.491 99 G N -0.181 108.773 108.800 0.258 0.000 2.562 99 G HA2 0.403 4.363 3.960 0.001 0.000 0.275 99 G HA3 0.403 4.363 3.960 0.001 0.000 0.275 99 G C 0.921 176.035 174.900 0.356 0.000 1.196 99 G CA -0.321 44.916 45.100 0.227 0.000 0.908 99 G HN 0.908 nan 8.290 nan 0.000 0.524 100 G N -1.358 107.598 108.800 0.261 0.000 2.534 100 G HA2 0.449 4.410 3.960 0.001 0.000 0.217 100 G HA3 0.449 4.410 3.960 0.001 0.000 0.217 100 G C 0.951 176.018 174.900 0.278 0.000 1.128 100 G CA 1.008 46.266 45.100 0.263 0.000 0.784 100 G HN 1.974 nan 8.290 nan 0.000 0.542 101 G N -2.099 106.789 108.800 0.147 0.000 2.770 101 G HA2 0.231 4.191 3.960 0.001 0.000 0.686 101 G HA3 0.231 4.191 3.960 0.001 0.000 0.686 101 G C -0.684 174.193 174.900 -0.037 0.000 1.180 101 G CA -0.388 44.589 45.100 -0.205 0.000 0.767 101 G HN 0.577 nan 8.290 nan 0.000 0.646 102 T N 2.267 116.802 114.554 -0.032 0.000 2.864 102 T HA 0.465 4.815 4.350 0.001 0.000 0.299 102 T C 0.227 174.962 174.700 0.059 0.000 1.011 102 T CA -0.616 61.517 62.100 0.055 0.000 0.975 102 T CB 1.491 70.422 68.868 0.105 0.000 0.962 102 T HN 0.686 nan 8.240 nan 0.000 0.448 103 K N 3.066 123.487 120.400 0.035 0.000 2.339 103 K HA 0.460 4.780 4.320 0.001 0.000 0.286 103 K C -0.781 175.874 176.600 0.091 0.000 1.050 103 K CA -0.381 55.924 56.287 0.029 0.000 0.956 103 K CB 0.509 33.032 32.500 0.039 0.000 0.990 103 K HN 0.318 nan 8.250 nan 0.000 0.475 104 V N 4.925 124.908 119.914 0.115 0.000 2.357 104 V HA 0.215 4.335 4.120 0.001 0.000 0.284 104 V C -0.868 175.371 176.094 0.241 0.000 1.018 104 V CA -0.805 61.589 62.300 0.156 0.000 0.841 104 V CB 1.327 33.251 31.823 0.169 0.000 0.991 104 V HN 0.797 nan 8.190 nan 0.000 0.437 105 E N 4.722 125.091 120.200 0.283 0.000 2.191 105 E HA 0.574 4.925 4.350 0.001 0.000 0.274 105 E C -0.796 175.965 176.600 0.267 0.000 0.948 105 E CA -0.742 55.901 56.400 0.405 0.000 0.802 105 E CB 1.778 31.703 29.700 0.375 0.000 1.137 105 E HN 0.388 nan 8.360 nan 0.000 0.397 106 I N 2.220 122.923 120.570 0.223 0.000 2.395 106 I HA 0.177 4.347 4.170 0.001 0.000 0.289 106 I C 0.426 176.568 176.117 0.043 0.000 1.023 106 I CA -0.609 60.748 61.300 0.095 0.000 1.350 106 I CB 0.257 38.273 38.000 0.027 0.000 1.409 106 I HN 0.338 nan 8.210 nan 0.000 0.507 107 K N 6.669 127.077 120.400 0.013 0.000 2.205 107 K HA 0.478 4.799 4.320 0.001 0.000 0.279 107 K C 0.049 176.494 176.600 -0.258 0.000 1.027 107 K CA -0.326 55.952 56.287 -0.015 0.000 0.932 107 K CB 1.670 34.201 32.500 0.052 0.000 1.032 107 K HN 0.735 nan 8.250 nan 0.000 0.466 108 R N -1.017 119.137 120.500 -0.577 0.000 2.909 108 R HA 0.354 4.694 4.340 0.001 0.000 0.262 108 R C -0.638 175.483 176.300 -0.298 0.000 1.095 108 R CA -0.883 54.945 56.100 -0.454 0.000 0.965 108 R CB -0.564 29.416 30.300 -0.534 0.000 1.300 108 R HN 0.490 nan 8.270 nan 0.000 0.442 109 T N -0.943 113.527 114.554 -0.139 0.000 2.868 109 T HA 0.418 4.768 4.350 0.001 0.000 0.292 109 T C 0.790 175.589 174.700 0.164 0.000 1.028 109 T CA -0.433 61.683 62.100 0.026 0.000 1.059 109 T CB 0.902 69.779 68.868 0.015 0.000 0.991 109 T HN 0.856 nan 8.240 nan 0.000 0.531 110 V N -0.571 119.480 119.914 0.229 0.000 2.740 110 V HA 0.661 4.781 4.120 0.001 0.000 0.303 110 V C 0.118 176.371 176.094 0.266 0.000 1.054 110 V CA -0.645 61.845 62.300 0.317 0.000 1.106 110 V CB -0.349 31.595 31.823 0.201 0.000 0.957 110 V HN 1.370 nan 8.190 nan 0.000 0.486 111 A N 4.228 127.261 122.820 0.355 0.000 2.381 111 A HA 0.897 5.217 4.320 0.001 0.000 0.299 111 A C 0.024 177.799 177.584 0.317 0.000 1.049 111 A CA -0.298 51.896 52.037 0.262 0.000 0.715 111 A CB 1.294 20.421 19.000 0.212 0.000 1.222 111 A HN 2.220 nan 8.150 nan 0.000 0.428 112 A N 4.197 127.151 122.820 0.223 0.000 2.401 112 A HA 0.711 5.032 4.320 0.001 0.000 0.259 112 A C -2.146 175.491 177.584 0.089 0.000 1.103 112 A CA -1.269 50.872 52.037 0.173 0.000 0.789 112 A CB -0.266 18.806 19.000 0.120 0.000 1.035 112 A HN 0.619 nan 8.150 nan 0.000 0.491 113 P HA 0.198 nan 4.420 nan 0.000 0.274 113 P C -0.446 176.864 177.300 0.018 0.000 1.231 113 P CA -0.176 62.945 63.100 0.035 0.000 0.790 113 P CB 0.980 32.582 31.700 -0.165 0.000 0.951 114 S N 0.638 116.386 115.700 0.079 0.000 2.499 114 S HA 0.354 4.825 4.470 0.001 0.000 0.279 114 S C 0.112 174.667 174.600 -0.075 0.000 1.219 114 S CA -0.540 57.651 58.200 -0.015 0.000 1.062 114 S CB 0.569 63.856 63.200 0.146 0.000 0.978 114 S HN 0.210 nan 8.310 nan 0.000 0.489 115 V N 4.239 123.945 119.914 -0.346 0.000 2.581 115 V HA 0.644 4.764 4.120 0.001 0.000 0.303 115 V C -0.987 174.773 176.094 -0.557 0.000 1.041 115 V CA -0.565 61.583 62.300 -0.255 0.000 0.907 115 V CB 1.139 32.836 31.823 -0.209 0.000 0.994 115 V HN 0.780 nan 8.190 nan 0.000 0.442 116 F N 3.700 123.595 119.950 -0.091 0.000 2.588 116 F HA 0.685 5.213 4.527 0.001 0.000 0.310 116 F C -0.291 175.355 175.800 -0.256 0.000 1.082 116 F CA -0.578 57.291 58.000 -0.219 0.000 0.929 116 F CB 1.978 40.813 39.000 -0.274 0.000 1.254 116 F HN 0.288 nan 8.300 nan 0.000 0.455 117 I N 1.957 122.410 120.570 -0.195 0.000 2.730 117 I HA 0.597 4.767 4.170 0.001 0.000 0.298 117 I C -1.811 174.098 176.117 -0.346 0.000 1.089 117 I CA -0.777 60.483 61.300 -0.066 0.000 1.041 117 I CB 1.887 39.970 38.000 0.139 0.000 1.235 117 I HN 0.463 nan 8.210 nan 0.000 0.423 118 F N 7.132 127.131 119.950 0.082 0.000 2.536 118 F HA 0.492 5.020 4.527 0.001 0.000 0.322 118 F C -2.160 173.502 175.800 -0.230 0.000 1.144 118 F CA -2.031 55.919 58.000 -0.083 0.000 0.924 118 F CB 1.534 40.519 39.000 -0.026 0.000 1.181 118 F HN 0.217 nan 8.300 nan 0.000 0.438 119 P HA 0.113 nan 4.420 nan 0.000 0.270 119 P C -2.629 174.563 177.300 -0.179 0.000 1.223 119 P CA -1.132 61.664 63.100 -0.506 0.000 0.785 119 P CB 0.007 31.292 31.700 -0.691 0.000 0.923 120 P HA -0.020 nan 4.420 nan 0.000 0.264 120 P C 0.580 177.795 177.300 -0.141 0.000 1.183 120 P CA 0.392 63.348 63.100 -0.239 0.000 0.763 120 P CB 0.103 31.523 31.700 -0.467 0.000 0.807 121 S N 1.667 117.302 115.700 -0.108 0.000 2.617 121 S HA 0.054 4.524 4.470 0.001 0.000 0.259 121 S C 0.923 175.492 174.600 -0.051 0.000 1.301 121 S CA 0.135 58.294 58.200 -0.068 0.000 0.984 121 S CB 0.440 63.600 63.200 -0.066 0.000 0.954 121 S HN 0.342 nan 8.310 nan 0.000 0.572 122 D N 0.542 120.927 120.400 -0.025 0.000 2.091 122 D HA -0.075 4.565 4.640 0.001 0.000 0.199 122 D C 2.123 178.412 176.300 -0.017 0.000 0.980 122 D CA 1.774 55.769 54.000 -0.009 0.000 0.831 122 D CB -0.149 40.653 40.800 0.003 0.000 0.987 122 D HN 0.884 nan 8.370 nan 0.000 0.460 123 E N 0.351 120.538 120.200 -0.023 0.000 2.333 123 E HA -0.240 4.110 4.350 0.001 0.000 0.198 123 E C 1.885 178.465 176.600 -0.034 0.000 1.007 123 E CA 0.583 56.969 56.400 -0.024 0.000 0.845 123 E CB -0.205 29.481 29.700 -0.024 0.000 0.766 123 E HN 0.383 nan 8.360 nan 0.000 0.507 124 Q N 1.060 120.830 119.800 -0.049 0.000 2.049 124 Q HA -0.059 4.281 4.340 0.001 0.000 0.198 124 Q C 2.282 178.246 176.000 -0.060 0.000 0.971 124 Q CA 0.780 56.545 55.803 -0.063 0.000 0.833 124 Q CB 0.036 28.720 28.738 -0.091 0.000 0.896 124 Q HN 0.363 nan 8.270 nan 0.000 0.434 125 L N 0.622 121.810 121.223 -0.059 0.000 2.265 125 L HA -0.182 4.158 4.340 0.001 0.000 0.215 125 L C 2.306 179.171 176.870 -0.007 0.000 1.117 125 L CA 0.833 55.652 54.840 -0.034 0.000 0.782 125 L CB -0.172 41.886 42.059 -0.001 0.000 0.914 125 L HN 0.136 nan 8.230 nan 0.000 0.441 126 K N 0.289 120.684 120.400 -0.008 0.000 2.063 126 K HA -0.157 4.163 4.320 0.001 0.000 0.208 126 K C 1.924 178.520 176.600 -0.007 0.000 1.048 126 K CA 1.648 57.933 56.287 -0.004 0.000 0.928 126 K CB -0.180 32.317 32.500 -0.007 0.000 0.713 126 K HN 0.330 nan 8.250 nan 0.000 0.442 127 S N -0.996 114.694 115.700 -0.016 0.000 2.754 127 S HA 0.167 4.637 4.470 0.001 0.000 0.223 127 S C 1.185 175.777 174.600 -0.014 0.000 0.951 127 S CA 0.233 58.423 58.200 -0.016 0.000 0.954 127 S CB -0.082 63.104 63.200 -0.023 0.000 0.780 127 S HN 0.446 nan 8.310 nan 0.000 0.509 128 G N 0.880 109.675 108.800 -0.009 0.000 2.148 128 G HA2 -0.255 3.705 3.960 0.001 0.000 0.254 128 G HA3 -0.255 3.705 3.960 0.001 0.000 0.254 128 G C 0.135 175.028 174.900 -0.011 0.000 0.981 128 G CA 0.382 45.481 45.100 -0.001 0.000 0.670 128 G HN 1.051 nan 8.290 nan 0.000 0.528 129 T N -2.439 112.095 114.554 -0.035 0.000 2.901 129 T HA 0.887 5.237 4.350 0.001 0.000 0.293 129 T C -0.404 174.229 174.700 -0.112 0.000 1.084 129 T CA -0.046 62.020 62.100 -0.057 0.000 1.008 129 T CB 2.529 71.363 68.868 -0.057 0.000 1.170 129 T HN 1.766 nan 8.240 nan 0.000 0.509 130 A N 1.292 124.016 122.820 -0.160 0.000 2.446 130 A HA 0.682 5.002 4.320 0.001 0.000 0.282 130 A C -0.368 177.051 177.584 -0.274 0.000 1.102 130 A CA -0.794 51.059 52.037 -0.307 0.000 0.737 130 A CB 1.016 19.692 19.000 -0.541 0.000 1.212 130 A HN 0.711 nan 8.150 nan 0.000 0.434 131 S N 1.127 116.692 115.700 -0.224 0.000 2.442 131 S HA 0.570 5.041 4.470 0.001 0.000 0.297 131 S C -0.110 174.398 174.600 -0.155 0.000 1.131 131 S CA -0.527 57.572 58.200 -0.168 0.000 1.092 131 S CB 1.408 64.545 63.200 -0.105 0.000 0.998 131 S HN 0.608 nan 8.310 nan 0.000 0.478 132 V N 4.005 123.832 119.914 -0.144 0.000 2.398 132 V HA 0.481 4.601 4.120 0.001 0.000 0.286 132 V C -0.221 175.991 176.094 0.197 0.000 1.026 132 V CA -0.645 61.662 62.300 0.013 0.000 0.868 132 V CB 1.517 33.317 31.823 -0.038 0.000 0.982 132 V HN 0.693 nan 8.190 nan 0.000 0.443 133 V N 3.568 123.709 119.914 0.378 0.000 2.555 133 V HA 0.469 4.589 4.120 0.001 0.000 0.302 133 V C -0.220 176.222 176.094 0.580 0.000 1.038 133 V CA -0.562 62.012 62.300 0.457 0.000 0.887 133 V CB 1.843 33.862 31.823 0.327 0.000 0.991 133 V HN 0.994 nan 8.190 nan 0.000 0.434 134 c N 6.521 125.415 118.600 0.489 0.000 2.345 134 c HA 0.811 5.381 4.570 0.001 0.000 0.323 134 c C -0.612 173.621 174.090 0.240 0.000 1.276 134 c CA -0.526 55.953 56.329 0.249 0.000 1.543 134 c CB 0.317 42.795 42.510 -0.054 0.000 2.211 134 c HN 0.873 nan 8.230 nan 0.000 0.493 135 L N 6.602 127.988 121.223 0.272 0.000 2.322 135 L HA 0.798 5.139 4.340 0.001 0.000 0.281 135 L C -1.292 175.743 176.870 0.275 0.000 1.014 135 L CA -0.167 54.854 54.840 0.301 0.000 0.815 135 L CB 1.455 43.748 42.059 0.390 0.000 1.247 135 L HN 0.604 nan 8.230 nan 0.000 0.421 136 L N 5.040 126.405 121.223 0.237 0.000 2.294 136 L HA 0.529 4.869 4.340 0.001 0.000 0.283 136 L C -0.480 176.616 176.870 0.377 0.000 1.015 136 L CA -0.054 54.910 54.840 0.207 0.000 0.831 136 L CB 1.174 43.259 42.059 0.043 0.000 1.217 136 L HN 0.639 nan 8.230 nan 0.000 0.420 137 N N 2.159 121.078 118.700 0.365 0.000 2.362 137 N HA 0.394 5.135 4.740 0.001 0.000 0.298 137 N C -0.713 174.961 175.510 0.273 0.000 1.048 137 N CA -0.495 52.734 53.050 0.298 0.000 0.858 137 N CB 0.910 39.575 38.487 0.296 0.000 1.218 137 N HN 0.510 nan 8.380 nan 0.000 0.488 138 N N 1.203 119.975 118.700 0.120 0.000 2.608 138 N HA -0.222 4.518 4.740 0.001 0.000 0.273 138 N C -1.522 174.040 175.510 0.086 0.000 1.133 138 N CA 0.743 53.805 53.050 0.019 0.000 0.726 138 N CB -1.217 37.295 38.487 0.042 0.000 0.890 138 N HN 0.415 nan 8.380 nan 0.000 0.548 139 F N -1.014 118.963 119.950 0.044 0.000 2.611 139 F HA 0.843 5.370 4.527 0.001 0.000 0.324 139 F C -0.597 175.334 175.800 0.219 0.000 1.061 139 F CA -1.360 56.658 58.000 0.030 0.000 0.954 139 F CB 1.216 40.057 39.000 -0.264 0.000 1.301 139 F HN 0.026 nan 8.300 nan 0.000 0.482 140 Y N 1.946 122.455 120.300 0.348 0.000 2.544 140 Y HA 0.556 5.106 4.550 0.001 0.000 0.342 140 Y C -2.819 173.369 175.900 0.481 0.000 1.062 140 Y CA -2.428 55.886 58.100 0.357 0.000 1.023 140 Y CB 2.551 41.117 38.460 0.177 0.000 1.308 140 Y HN 0.534 nan 8.280 nan 0.000 0.457 141 P HA 0.025 nan 4.420 nan 0.000 0.272 141 P C 0.035 177.288 177.300 -0.078 0.000 1.248 141 P CA 0.110 62.736 63.100 -0.791 0.000 0.799 141 P CB 0.904 32.299 31.700 -0.507 0.000 0.997 142 R N -0.239 120.100 120.500 -0.269 0.000 2.235 142 R HA -0.067 4.273 4.340 0.001 0.000 0.213 142 R C -0.004 176.331 176.300 0.059 0.000 1.059 142 R CA 0.713 56.648 56.100 -0.275 0.000 0.997 142 R CB -0.049 29.693 30.300 -0.931 0.000 0.884 142 R HN 0.483 nan 8.270 nan 0.000 0.462 143 E N 0.401 120.616 120.200 0.024 0.000 2.259 143 E HA 0.399 4.750 4.350 0.001 0.000 0.281 143 E C -0.946 175.697 176.600 0.071 0.000 1.037 143 E CA 0.012 56.421 56.400 0.016 0.000 0.854 143 E CB 1.719 31.397 29.700 -0.037 0.000 1.051 143 E HN 0.318 nan 8.360 nan 0.000 0.409 144 A N 3.149 125.968 122.820 -0.002 0.000 2.604 144 A HA 0.652 4.972 4.320 0.001 0.000 0.295 144 A C -1.312 176.223 177.584 -0.081 0.000 1.067 144 A CA -0.938 51.054 52.037 -0.075 0.000 0.683 144 A CB 1.540 20.332 19.000 -0.348 0.000 1.281 144 A HN 0.460 nan 8.150 nan 0.000 0.407 145 K N 1.338 121.684 120.400 -0.090 0.000 2.376 145 K HA 0.678 4.998 4.320 0.001 0.000 0.257 145 K C -1.732 174.806 176.600 -0.102 0.000 0.939 145 K CA -0.421 55.823 56.287 -0.072 0.000 0.809 145 K CB 1.824 34.291 32.500 -0.055 0.000 1.121 145 K HN 0.489 nan 8.250 nan 0.000 0.425 146 V N 3.833 123.688 119.914 -0.097 0.000 2.459 146 V HA 0.347 4.468 4.120 0.001 0.000 0.295 146 V C -0.728 175.281 176.094 -0.142 0.000 1.029 146 V CA -0.734 61.466 62.300 -0.167 0.000 0.874 146 V CB 1.517 33.232 31.823 -0.179 0.000 0.985 146 V HN 0.804 nan 8.190 nan 0.000 0.438 147 Q N 2.679 122.357 119.800 -0.204 0.000 2.337 147 Q HA 0.512 4.852 4.340 0.001 0.000 0.270 147 Q C -1.789 174.111 176.000 -0.166 0.000 1.043 147 Q CA -0.285 55.460 55.803 -0.097 0.000 0.794 147 Q CB 2.000 30.701 28.738 -0.062 0.000 1.281 147 Q HN 0.703 nan 8.270 nan 0.000 0.446 148 W N 3.010 124.316 121.300 0.010 0.000 2.496 148 W HA 0.567 5.227 4.660 0.001 0.000 0.327 148 W C -0.337 176.172 176.519 -0.017 0.000 1.086 148 W CA -0.537 56.818 57.345 0.018 0.000 1.222 148 W CB 1.439 30.925 29.460 0.043 0.000 1.304 148 W HN 0.203 nan 8.180 nan 0.000 0.547 149 K N 2.824 123.369 120.400 0.242 0.000 2.507 149 K HA 0.577 4.897 4.320 0.001 0.000 0.251 149 K C -1.585 175.011 176.600 -0.006 0.000 0.943 149 K CA -1.004 55.323 56.287 0.066 0.000 0.794 149 K CB 2.411 34.912 32.500 0.002 0.000 1.188 149 K HN 0.205 nan 8.250 nan 0.000 0.428 150 V N 2.154 121.979 119.914 -0.147 0.000 2.483 150 V HA 0.166 4.286 4.120 0.001 0.000 0.297 150 V C -0.576 175.304 176.094 -0.357 0.000 1.027 150 V CA -0.770 61.283 62.300 -0.411 0.000 0.855 150 V CB 1.396 32.885 31.823 -0.557 0.000 0.995 150 V HN 0.820 nan 8.190 nan 0.000 0.424 151 D N 3.726 123.920 120.400 -0.342 0.000 2.956 151 D HA -0.191 4.449 4.640 0.001 0.000 0.240 151 D C 0.677 176.903 176.300 -0.124 0.000 1.141 151 D CA 1.461 55.349 54.000 -0.187 0.000 0.820 151 D CB -0.733 40.007 40.800 -0.099 0.000 0.988 151 D HN 0.988 nan 8.370 nan 0.000 0.417 152 N N -0.513 118.114 118.700 -0.121 0.000 1.156 152 N HA -0.394 4.346 4.740 0.001 0.000 0.125 152 N C 0.926 176.397 175.510 -0.066 0.000 0.726 152 N CA 3.002 56.004 53.050 -0.081 0.000 0.887 152 N CB -1.073 37.379 38.487 -0.059 0.000 1.163 152 N HN 0.425 nan 8.380 nan 0.000 0.564 153 A N -0.029 122.763 122.820 -0.047 0.000 2.258 153 A HA 0.208 4.528 4.320 0.001 0.000 0.206 153 A C 0.433 177.998 177.584 -0.032 0.000 1.222 153 A CA 0.277 52.293 52.037 -0.034 0.000 0.822 153 A CB -0.808 18.177 19.000 -0.026 0.000 0.804 153 A HN 0.354 nan 8.150 nan 0.000 0.483 154 L N 1.577 122.770 121.223 -0.051 0.000 2.448 154 L HA 0.134 4.474 4.340 0.001 0.000 0.278 154 L C 0.246 177.089 176.870 -0.045 0.000 1.201 154 L CA -0.430 54.378 54.840 -0.053 0.000 1.036 154 L CB -0.396 41.611 42.059 -0.086 0.000 1.325 154 L HN 0.575 nan 8.230 nan 0.000 0.441 155 Q N 1.710 121.504 119.800 -0.011 0.000 2.241 155 Q HA 0.505 4.845 4.340 0.001 0.000 0.254 155 Q C -0.457 175.566 176.000 0.037 0.000 0.917 155 Q CA -0.569 55.251 55.803 0.027 0.000 0.919 155 Q CB 1.817 30.570 28.738 0.026 0.000 1.237 155 Q HN 0.378 nan 8.270 nan 0.000 0.434 156 S N 1.250 116.995 115.700 0.075 0.000 2.730 156 S HA 0.798 5.268 4.470 0.001 0.000 0.284 156 S C 0.395 175.041 174.600 0.077 0.000 1.153 156 S CA -0.554 57.681 58.200 0.058 0.000 0.995 156 S CB 1.296 64.516 63.200 0.033 0.000 1.058 156 S HN 0.869 nan 8.310 nan 0.000 0.552 157 G N 0.901 109.729 108.800 0.047 0.000 4.716 157 G HA2 0.234 4.195 3.960 0.001 0.000 0.282 157 G HA3 0.234 4.195 3.960 0.001 0.000 0.282 157 G C -0.020 174.898 174.900 0.030 0.000 1.173 157 G CA -0.633 44.496 45.100 0.049 0.000 0.913 157 G HN 0.701 nan 8.290 nan 0.000 0.566 158 N N -0.133 118.572 118.700 0.008 0.000 2.571 158 N HA 0.106 4.846 4.740 0.001 0.000 0.298 158 N C -0.213 175.268 175.510 -0.048 0.000 1.671 158 N CA -0.308 52.731 53.050 -0.018 0.000 0.900 158 N CB 0.659 39.126 38.487 -0.034 0.000 1.365 158 N HN 0.153 nan 8.380 nan 0.000 0.493 159 S N -0.611 115.090 115.700 0.002 0.000 2.607 159 S HA 0.548 5.019 4.470 0.001 0.000 0.303 159 S C -0.498 174.146 174.600 0.074 0.000 1.086 159 S CA -0.611 57.605 58.200 0.026 0.000 0.995 159 S CB 2.665 65.957 63.200 0.153 0.000 1.084 159 S HN 0.218 nan 8.310 nan 0.000 0.507 160 Q N 0.339 120.190 119.800 0.085 0.000 2.413 160 Q HA 0.520 4.861 4.340 0.001 0.000 0.276 160 Q C -1.244 174.827 176.000 0.119 0.000 1.099 160 Q CA -0.620 55.234 55.803 0.085 0.000 0.814 160 Q CB 2.564 31.335 28.738 0.055 0.000 1.379 160 Q HN 0.780 nan 8.270 nan 0.000 0.436 161 E N 0.134 120.396 120.200 0.104 0.000 2.263 161 E HA 0.580 4.930 4.350 0.001 0.000 0.264 161 E C -1.482 175.172 176.600 0.090 0.000 0.923 161 E CA -0.393 56.073 56.400 0.110 0.000 0.802 161 E CB 2.259 32.020 29.700 0.103 0.000 1.228 161 E HN 0.325 nan 8.360 nan 0.000 0.417 162 S N 1.070 116.829 115.700 0.098 0.000 2.572 162 S HA 0.539 5.010 4.470 0.001 0.000 0.274 162 S C -1.770 172.890 174.600 0.101 0.000 1.150 162 S CA -0.626 57.626 58.200 0.086 0.000 0.944 162 S CB 1.047 64.293 63.200 0.076 0.000 1.071 162 S HN 0.210 nan 8.310 nan 0.000 0.479 163 V N 3.404 123.374 119.914 0.093 0.000 2.656 163 V HA 0.559 4.680 4.120 0.001 0.000 0.307 163 V C 0.672 176.827 176.094 0.101 0.000 1.051 163 V CA -0.677 61.688 62.300 0.108 0.000 0.893 163 V CB 1.937 33.809 31.823 0.080 0.000 0.999 163 V HN 0.876 nan 8.190 nan 0.000 0.426 164 T N 2.632 117.248 114.554 0.103 0.000 2.816 164 T HA 0.284 4.635 4.350 0.001 0.000 0.282 164 T C 0.181 174.953 174.700 0.119 0.000 0.993 164 T CA -0.389 61.758 62.100 0.079 0.000 0.994 164 T CB 0.729 69.618 68.868 0.035 0.000 1.025 164 T HN 0.723 nan 8.240 nan 0.000 0.529 165 E N 1.193 121.436 120.200 0.072 0.000 2.405 165 E HA 0.131 4.482 4.350 0.001 0.000 0.253 165 E C 0.070 176.489 176.600 -0.301 0.000 1.257 165 E CA -0.291 56.133 56.400 0.040 0.000 0.960 165 E CB 0.300 30.101 29.700 0.168 0.000 1.077 165 E HN 0.577 nan 8.360 nan 0.000 0.512 166 Q N 0.850 120.144 119.800 -0.844 0.000 2.337 166 Q HA -0.003 4.337 4.340 0.001 0.000 0.270 166 Q C -0.787 174.745 176.000 -0.781 0.000 1.002 166 Q CA 0.093 55.233 55.803 -1.104 0.000 0.888 166 Q CB 0.581 28.514 28.738 -1.342 0.000 1.222 166 Q HN 0.298 nan 8.270 nan 0.000 0.400 167 D N 0.956 121.039 120.400 -0.529 0.000 2.350 167 D HA 0.058 4.698 4.640 0.001 0.000 0.249 167 D C 0.106 176.276 176.300 -0.217 0.000 1.119 167 D CA 0.091 53.916 54.000 -0.292 0.000 0.886 167 D CB 0.955 41.616 40.800 -0.231 0.000 1.195 167 D HN 0.526 nan 8.370 nan 0.000 0.437 168 S N 2.602 118.249 115.700 -0.089 0.000 2.555 168 S HA -0.054 4.417 4.470 0.001 0.000 0.230 168 S C 1.439 176.027 174.600 -0.020 0.000 0.978 168 S CA 0.393 58.590 58.200 -0.006 0.000 0.934 168 S CB 0.056 63.295 63.200 0.064 0.000 0.766 168 S HN 0.466 nan 8.310 nan 0.000 0.533 169 K N 0.937 121.305 120.400 -0.052 0.000 2.225 169 K HA -0.006 4.315 4.320 0.001 0.000 0.204 169 K C 0.848 177.410 176.600 -0.063 0.000 1.047 169 K CA 1.289 57.550 56.287 -0.043 0.000 0.970 169 K CB 0.247 32.725 32.500 -0.038 0.000 0.939 169 K HN 0.316 nan 8.250 nan 0.000 0.472 170 D N -1.720 118.623 120.400 -0.095 0.000 2.469 170 D HA 0.095 4.735 4.640 0.001 0.000 0.213 170 D C -0.289 175.915 176.300 -0.159 0.000 1.135 170 D CA -0.047 53.890 54.000 -0.106 0.000 0.834 170 D CB 0.791 41.540 40.800 -0.084 0.000 1.009 170 D HN -0.054 nan 8.370 nan 0.000 0.507 171 S N -0.643 114.931 115.700 -0.210 0.000 3.561 171 S HA -0.181 4.289 4.470 0.001 0.000 0.318 171 S C 0.529 174.916 174.600 -0.355 0.000 1.181 171 S CA 1.066 59.089 58.200 -0.294 0.000 0.916 171 S CB -2.632 60.409 63.200 -0.265 0.000 0.966 171 S HN 0.839 nan 8.310 nan 0.000 0.550 172 T N -1.473 112.861 114.554 -0.368 0.000 2.923 172 T HA 0.778 5.129 4.350 0.001 0.000 0.281 172 T C -0.304 173.943 174.700 -0.754 0.000 0.995 172 T CA -0.694 61.164 62.100 -0.403 0.000 0.985 172 T CB 1.075 69.821 68.868 -0.202 0.000 1.114 172 T HN 0.165 nan 8.240 nan 0.000 0.548 173 Y N -0.745 119.269 120.300 -0.476 0.000 2.587 173 Y HA 0.690 5.240 4.550 0.001 0.000 0.337 173 Y C 0.518 175.978 175.900 -0.735 0.000 1.065 173 Y CA -0.923 56.826 58.100 -0.585 0.000 1.126 173 Y CB 2.425 40.469 38.460 -0.693 0.000 1.279 173 Y HN 0.763 nan 8.280 nan 0.000 0.489 174 S N 1.533 117.110 115.700 -0.205 0.000 2.599 174 S HA 0.754 5.224 4.470 0.001 0.000 0.287 174 S C -1.700 173.008 174.600 0.179 0.000 1.105 174 S CA -0.818 57.381 58.200 -0.002 0.000 0.899 174 S CB 2.031 65.251 63.200 0.033 0.000 1.100 174 S HN 0.589 nan 8.310 nan 0.000 0.482 175 L N 1.777 123.202 121.223 0.336 0.000 2.434 175 L HA 0.793 5.133 4.340 0.001 0.000 0.260 175 L C -1.284 175.712 176.870 0.210 0.000 0.983 175 L CA -0.330 54.675 54.840 0.276 0.000 0.820 175 L CB 2.071 44.356 42.059 0.378 0.000 1.361 175 L HN 0.839 nan 8.230 nan 0.000 0.410 176 S N 1.423 117.225 115.700 0.170 0.000 2.521 176 S HA 0.665 5.136 4.470 0.001 0.000 0.295 176 S C -0.862 173.848 174.600 0.184 0.000 1.098 176 S CA -0.656 57.651 58.200 0.177 0.000 0.999 176 S CB 1.823 65.113 63.200 0.150 0.000 1.034 176 S HN 0.570 nan 8.310 nan 0.000 0.483 177 S N 1.355 117.200 115.700 0.242 0.000 2.473 177 S HA 0.708 5.178 4.470 0.001 0.000 0.307 177 S C -0.844 174.006 174.600 0.417 0.000 1.094 177 S CA -0.401 57.994 58.200 0.326 0.000 1.070 177 S CB 0.951 64.372 63.200 0.370 0.000 1.019 177 S HN 0.788 nan 8.310 nan 0.000 0.480 178 T N 4.901 119.620 114.554 0.275 0.000 2.792 178 T HA 0.444 4.794 4.350 0.001 0.000 0.280 178 T C -0.761 173.932 174.700 -0.012 0.000 0.990 178 T CA -0.392 61.799 62.100 0.153 0.000 0.960 178 T CB 1.028 69.939 68.868 0.073 0.000 0.939 178 T HN 0.534 nan 8.240 nan 0.000 0.439 179 L N 3.728 124.781 121.223 -0.283 0.000 2.275 179 L HA 0.636 4.976 4.340 0.001 0.000 0.288 179 L C -0.309 176.371 176.870 -0.316 0.000 1.046 179 L CA 0.253 54.752 54.840 -0.568 0.000 0.805 179 L CB 1.189 42.460 42.059 -1.314 0.000 1.193 179 L HN 0.562 nan 8.230 nan 0.000 0.426 180 T N 6.829 121.261 114.554 -0.204 0.000 2.824 180 T HA 0.649 5.000 4.350 0.001 0.000 0.282 180 T C -0.763 173.877 174.700 -0.100 0.000 0.993 180 T CA -0.463 61.554 62.100 -0.139 0.000 0.967 180 T CB 1.028 69.843 68.868 -0.088 0.000 0.960 180 T HN 0.642 nan 8.240 nan 0.000 0.441 181 L N 0.401 121.577 121.223 -0.079 0.000 2.409 181 L HA 0.884 5.224 4.340 0.001 0.000 0.255 181 L C -0.002 176.869 176.870 0.002 0.000 1.027 181 L CA -1.227 53.608 54.840 -0.008 0.000 0.834 181 L CB 1.990 44.086 42.059 0.061 0.000 1.426 181 L HN 0.623 nan 8.230 nan 0.000 0.411 182 S N -0.204 115.518 115.700 0.037 0.000 2.585 182 S HA 0.134 4.604 4.470 0.001 0.000 0.273 182 S C 0.840 175.483 174.600 0.072 0.000 1.339 182 S CA -0.284 57.937 58.200 0.036 0.000 1.028 182 S CB 1.472 64.695 63.200 0.039 0.000 0.906 182 S HN 0.912 nan 8.310 nan 0.000 0.528 183 K N 1.133 121.567 120.400 0.057 0.000 2.127 183 K HA -0.229 4.091 4.320 0.001 0.000 0.208 183 K C 2.091 178.777 176.600 0.144 0.000 1.047 183 K CA 1.576 57.924 56.287 0.102 0.000 0.927 183 K CB -0.816 31.722 32.500 0.063 0.000 0.716 183 K HN 0.801 nan 8.250 nan 0.000 0.450 184 A N 1.088 123.964 122.820 0.094 0.000 1.898 184 A HA -0.154 4.166 4.320 0.001 0.000 0.216 184 A C 1.623 179.255 177.584 0.081 0.000 1.181 184 A CA 1.898 53.977 52.037 0.071 0.000 0.620 184 A CB -0.451 18.574 19.000 0.042 0.000 0.819 184 A HN 0.376 nan 8.150 nan 0.000 0.442 185 D N -1.990 118.483 120.400 0.122 0.000 2.144 185 D HA -0.114 4.526 4.640 0.001 0.000 0.200 185 D C 1.637 178.129 176.300 0.321 0.000 0.978 185 D CA 1.290 55.397 54.000 0.179 0.000 0.833 185 D CB -0.274 40.644 40.800 0.195 0.000 0.961 185 D HN 0.569 nan 8.370 nan 0.000 0.470 186 Y N 1.539 121.941 120.300 0.170 0.000 2.163 186 Y HA -0.013 4.537 4.550 0.001 0.000 0.288 186 Y C 0.434 176.462 175.900 0.214 0.000 1.136 186 Y CA 1.089 59.326 58.100 0.230 0.000 1.147 186 Y CB -0.045 38.450 38.460 0.059 0.000 0.987 186 Y HN -0.124 nan 8.280 nan 0.000 0.509 187 E N 1.340 121.605 120.200 0.109 0.000 1.842 187 E HA 0.072 4.422 4.350 0.001 0.000 0.278 187 E C 0.426 176.986 176.600 -0.066 0.000 1.171 187 E CA 0.185 56.575 56.400 -0.016 0.000 1.127 187 E CB 0.097 29.825 29.700 0.045 0.000 1.100 187 E HN 0.367 nan 8.360 nan 0.000 0.456 188 K N 0.087 120.403 120.400 -0.140 0.000 2.325 188 K HA 0.048 4.368 4.320 0.001 0.000 0.139 188 K C -0.533 175.850 176.600 -0.361 0.000 2.050 188 K CA -0.027 56.082 56.287 -0.296 0.000 1.231 188 K CB 0.369 32.574 32.500 -0.491 0.000 2.204 188 K HN 0.272 nan 8.250 nan 0.000 0.512 189 H N -0.464 118.566 119.070 -0.067 0.000 2.616 189 H HA 0.399 4.955 4.556 0.001 0.000 0.353 189 H C 0.199 175.412 175.328 -0.190 0.000 1.170 189 H CA -0.689 55.261 56.048 -0.164 0.000 1.212 189 H CB 2.245 31.861 29.762 -0.243 0.000 1.653 189 H HN -0.103 nan 8.280 nan 0.000 0.537 190 K N 0.712 121.032 120.400 -0.133 0.000 2.462 190 K HA 0.231 4.552 4.320 0.001 0.000 0.201 190 K C -0.645 175.844 176.600 -0.184 0.000 1.268 190 K CA 0.274 56.498 56.287 -0.104 0.000 0.933 190 K CB 1.148 33.613 32.500 -0.058 0.000 1.162 190 K HN 0.287 nan 8.250 nan 0.000 0.527 191 V N 2.703 122.424 119.914 -0.321 0.000 2.350 191 V HA 0.277 4.397 4.120 0.001 0.000 0.276 191 V C -1.258 174.495 176.094 -0.568 0.000 1.028 191 V CA -0.529 61.589 62.300 -0.304 0.000 0.860 191 V CB 0.706 32.416 31.823 -0.189 0.000 0.990 191 V HN 0.094 nan 8.190 nan 0.000 0.453 192 Y N 3.427 123.471 120.300 -0.427 0.000 2.328 192 Y HA 0.743 5.293 4.550 0.001 0.000 0.337 192 Y C 0.364 176.151 175.900 -0.188 0.000 0.966 192 Y CA -0.374 57.500 58.100 -0.377 0.000 1.136 192 Y CB 1.963 39.947 38.460 -0.793 0.000 1.170 192 Y HN 0.694 nan 8.280 nan 0.000 0.470 193 A N 1.903 124.808 122.820 0.141 0.000 2.475 193 A HA 0.676 4.997 4.320 0.001 0.000 0.301 193 A C -1.568 176.016 177.584 0.001 0.000 1.059 193 A CA -0.717 51.371 52.037 0.084 0.000 0.710 193 A CB 1.204 20.198 19.000 -0.010 0.000 1.288 193 A HN 0.807 nan 8.150 nan 0.000 0.408 194 c N 1.618 120.092 118.600 -0.211 0.000 2.281 194 c HA 0.687 5.257 4.570 0.001 0.000 0.323 194 c C -0.215 173.685 174.090 -0.318 0.000 1.270 194 c CA -0.310 55.692 56.329 -0.545 0.000 1.559 194 c CB -0.363 41.769 42.510 -0.630 0.000 2.239 194 c HN 0.861 nan 8.230 nan 0.000 0.488 195 E N 4.663 124.693 120.200 -0.284 0.000 2.158 195 E HA 0.600 4.951 4.350 0.001 0.000 0.271 195 E C -1.367 175.123 176.600 -0.184 0.000 0.911 195 E CA -0.325 55.966 56.400 -0.183 0.000 0.767 195 E CB 1.611 31.237 29.700 -0.124 0.000 1.120 195 E HN 0.611 nan 8.360 nan 0.000 0.405 196 V N 3.680 123.499 119.914 -0.158 0.000 2.459 196 V HA 0.408 4.528 4.120 0.001 0.000 0.295 196 V C -0.226 175.802 176.094 -0.111 0.000 1.029 196 V CA -0.608 61.599 62.300 -0.154 0.000 0.874 196 V CB 1.853 33.572 31.823 -0.174 0.000 0.985 196 V HN 0.716 nan 8.190 nan 0.000 0.438 197 T N 3.856 118.351 114.554 -0.098 0.000 2.812 197 T HA 0.673 5.023 4.350 0.001 0.000 0.282 197 T C -1.062 173.619 174.700 -0.032 0.000 0.990 197 T CA -0.465 61.597 62.100 -0.063 0.000 0.960 197 T CB 1.184 70.016 68.868 -0.062 0.000 0.948 197 T HN 0.895 nan 8.240 nan 0.000 0.438 198 H N 0.596 119.586 119.070 -0.132 0.000 3.064 198 H HA 0.309 4.865 4.556 0.001 0.000 0.352 198 H C 0.805 176.088 175.328 -0.076 0.000 1.260 198 H CA -0.548 55.417 56.048 -0.138 0.000 1.160 198 H CB 1.488 31.127 29.762 -0.204 0.000 1.879 198 H HN 0.448 nan 8.280 nan 0.000 0.544 199 Q N 2.003 121.406 119.800 -0.663 0.000 2.197 199 Q HA -0.089 4.251 4.340 0.001 0.000 0.207 199 Q C 1.419 177.313 176.000 -0.178 0.000 0.984 199 Q CA 1.631 57.204 55.803 -0.383 0.000 0.869 199 Q CB -0.042 28.475 28.738 -0.369 0.000 0.906 199 Q HN 0.830 nan 8.270 nan 0.000 0.426 200 G N -0.147 108.624 108.800 -0.049 0.000 2.920 200 G HA2 0.154 4.115 3.960 0.001 0.000 0.208 200 G HA3 0.154 4.115 3.960 0.001 0.000 0.208 200 G C 0.460 175.417 174.900 0.096 0.000 1.159 200 G CA -0.130 45.040 45.100 0.118 0.000 0.784 200 G HN 0.046 nan 8.290 nan 0.000 0.535 201 L N 0.927 122.192 121.223 0.069 0.000 2.325 201 L HA 0.265 4.605 4.340 0.001 0.000 0.279 201 L C 1.513 178.384 176.870 0.001 0.000 1.054 201 L CA -0.594 54.264 54.840 0.031 0.000 0.804 201 L CB 2.052 44.120 42.059 0.016 0.000 1.200 201 L HN 0.122 nan 8.230 nan 0.000 0.436 202 S N -0.729 114.969 115.700 -0.004 0.000 2.528 202 S HA 0.057 4.527 4.470 0.001 0.000 0.219 202 S C 0.575 175.164 174.600 -0.019 0.000 0.985 202 S CA -0.176 58.017 58.200 -0.011 0.000 0.914 202 S CB 0.215 63.410 63.200 -0.008 0.000 0.776 202 S HN 0.542 nan 8.310 nan 0.000 0.526 203 S N 1.248 116.934 115.700 -0.023 0.000 2.537 203 S HA 0.565 5.036 4.470 0.001 0.000 0.270 203 S C -3.202 171.376 174.600 -0.037 0.000 1.142 203 S CA -1.324 56.859 58.200 -0.029 0.000 0.870 203 S CB 1.008 64.191 63.200 -0.028 0.000 1.112 203 S HN -0.060 nan 8.310 nan 0.000 0.466 204 P HA 0.092 nan 4.420 nan 0.000 0.261 204 P C -1.069 176.194 177.300 -0.062 0.000 1.173 204 P CA -0.070 62.997 63.100 -0.055 0.000 0.760 204 P CB 0.329 31.996 31.700 -0.055 0.000 0.783 205 V N 4.179 124.046 119.914 -0.078 0.000 2.539 205 V HA 0.403 4.523 4.120 0.001 0.000 0.292 205 V C 0.499 176.532 176.094 -0.101 0.000 1.045 205 V CA 0.085 62.333 62.300 -0.088 0.000 0.945 205 V CB 1.831 33.593 31.823 -0.101 0.000 0.993 205 V HN 0.498 nan 8.190 nan 0.000 0.464 206 T N 4.737 119.237 114.554 -0.091 0.000 2.848 206 T HA 0.490 4.841 4.350 0.001 0.000 0.285 206 T C -0.753 173.899 174.700 -0.080 0.000 0.995 206 T CA -0.791 61.255 62.100 -0.091 0.000 0.970 206 T CB 1.246 70.073 68.868 -0.069 0.000 0.976 206 T HN 0.433 nan 8.240 nan 0.000 0.441 207 K N 2.653 123.007 120.400 -0.077 0.000 2.413 207 K HA 0.667 4.988 4.320 0.001 0.000 0.257 207 K C -0.623 176.001 176.600 0.040 0.000 0.946 207 K CA -0.642 55.624 56.287 -0.036 0.000 0.823 207 K CB 1.995 34.456 32.500 -0.065 0.000 1.109 207 K HN 0.781 nan 8.250 nan 0.000 0.427 208 S N 1.748 117.501 115.700 0.088 0.000 2.634 208 S HA 0.865 5.336 4.470 0.001 0.000 0.296 208 S C -0.557 174.206 174.600 0.270 0.000 1.104 208 S CA -0.915 57.360 58.200 0.126 0.000 0.920 208 S CB 1.231 64.450 63.200 0.031 0.000 1.111 208 S HN 0.480 nan 8.310 nan 0.000 0.493 209 F N -1.463 118.574 119.950 0.146 0.000 2.668 209 F HA 0.756 5.284 4.527 0.001 0.000 0.309 209 F C -1.470 174.437 175.800 0.177 0.000 1.117 209 F CA -1.217 56.868 58.000 0.142 0.000 0.951 209 F CB 0.640 39.734 39.000 0.157 0.000 1.323 209 F HN 0.431 nan 8.300 nan 0.000 0.451 210 N N 0.922 119.799 118.700 0.294 0.000 2.438 210 N HA 0.324 5.065 4.740 0.001 0.000 0.282 210 N C -0.995 174.709 175.510 0.323 0.000 1.037 210 N CA -0.793 52.366 53.050 0.182 0.000 0.942 210 N CB 1.414 39.976 38.487 0.125 0.000 1.136 210 N HN 0.609 nan 8.380 nan 0.000 0.481 211 R N 1.761 122.399 120.500 0.229 0.000 2.402 211 R HA 0.276 4.617 4.340 0.001 0.000 0.331 211 R C 0.383 176.764 176.300 0.135 0.000 1.040 211 R CA 0.578 56.799 56.100 0.201 0.000 0.980 211 R CB -0.612 29.694 30.300 0.010 0.000 0.967 211 R HN 0.944 nan 8.270 nan 0.000 0.440 212 G N 2.743 111.648 108.800 0.175 0.000 3.382 212 G HA2 -0.174 3.786 3.960 0.001 0.000 0.214 212 G HA3 -0.174 3.786 3.960 0.001 0.000 0.214 212 G C -0.024 174.950 174.900 0.125 0.000 1.025 212 G CA 0.066 45.238 45.100 0.121 0.000 0.869 212 G HN 0.638 nan 8.290 nan 0.000 0.458 213 E N -1.476 118.820 120.200 0.161 0.000 3.374 213 E HA -0.127 4.223 4.350 0.001 0.000 0.319 213 E C 0.398 177.051 176.600 0.088 0.000 1.492 213 E CA 1.786 58.260 56.400 0.122 0.000 1.899 213 E CB -1.138 28.617 29.700 0.092 0.000 1.894 213 E HN 1.724 nan 8.360 nan 0.000 0.484 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.048 59.018 0.050 0.000 1.963 214 C CB 0.000 27.768 27.740 0.047 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568