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 2fjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 2.405 122.981 120.570 0.011 0.000 2.634 2 I HA 0.206 4.376 4.170 0.001 0.000 0.284 2 I C -0.411 175.718 176.117 0.019 0.000 1.124 2 I CA 0.418 61.728 61.300 0.016 0.000 1.417 2 I CB 0.440 38.447 38.000 0.012 0.000 1.396 2 I HN 0.335 nan 8.210 nan 0.000 0.571 3 Q N 7.228 127.044 119.800 0.028 0.000 2.433 3 Q HA 0.585 4.926 4.340 0.001 0.000 0.279 3 Q C -1.373 174.650 176.000 0.039 0.000 1.105 3 Q CA -0.977 54.846 55.803 0.035 0.000 0.815 3 Q CB 2.764 31.525 28.738 0.040 0.000 1.403 3 Q HN 0.546 nan 8.270 nan 0.000 0.435 4 M N 1.903 121.530 119.600 0.044 0.000 2.213 4 M HA 0.348 4.829 4.480 0.001 0.000 0.286 4 M C -1.300 175.042 176.300 0.069 0.000 1.008 4 M CA -0.425 54.901 55.300 0.045 0.000 0.937 4 M CB 1.975 34.580 32.600 0.008 0.000 1.600 4 M HN 0.491 nan 8.290 nan 0.000 0.450 5 T N 2.659 117.262 114.554 0.080 0.000 2.977 5 T HA 0.367 4.717 4.350 0.001 0.000 0.346 5 T C 0.012 174.778 174.700 0.110 0.000 1.140 5 T CA -0.509 61.644 62.100 0.089 0.000 1.040 5 T CB 0.940 69.854 68.868 0.076 0.000 1.046 5 T HN 0.526 nan 8.240 nan 0.000 0.494 6 Q N 1.667 121.541 119.800 0.123 0.000 2.364 6 Q HA 0.438 4.778 4.340 0.001 0.000 0.267 6 Q C -0.148 175.933 176.000 0.135 0.000 0.999 6 Q CA 0.043 55.943 55.803 0.162 0.000 0.886 6 Q CB 0.673 29.520 28.738 0.181 0.000 1.243 6 Q HN 0.475 nan 8.270 nan 0.000 0.415 7 S N 2.611 118.398 115.700 0.144 0.000 2.526 7 S HA 0.566 5.036 4.470 0.001 0.000 0.293 7 S C -2.390 172.268 174.600 0.097 0.000 1.092 7 S CA -1.193 57.070 58.200 0.105 0.000 0.980 7 S CB 1.658 64.909 63.200 0.086 0.000 1.048 7 S HN 0.467 nan 8.310 nan 0.000 0.483 8 P HA 0.360 nan 4.420 nan 0.000 0.282 8 P C 0.406 177.751 177.300 0.074 0.000 1.287 8 P CA -0.445 62.696 63.100 0.068 0.000 0.792 8 P CB 0.746 32.479 31.700 0.055 0.000 1.163 9 S N -0.999 114.740 115.700 0.064 0.000 2.399 9 S HA -0.021 4.449 4.470 0.001 0.000 0.231 9 S C 1.011 175.648 174.600 0.061 0.000 1.022 9 S CA 1.435 59.671 58.200 0.060 0.000 0.983 9 S CB -0.400 62.831 63.200 0.052 0.000 0.803 9 S HN 0.801 nan 8.310 nan 0.000 0.480 10 S N -0.429 115.311 115.700 0.066 0.000 2.567 10 S HA 0.671 5.141 4.470 0.001 0.000 0.270 10 S C -1.426 173.220 174.600 0.076 0.000 1.152 10 S CA -1.119 57.127 58.200 0.077 0.000 0.835 10 S CB 1.552 64.797 63.200 0.076 0.000 1.115 10 S HN 0.405 nan 8.310 nan 0.000 0.459 11 L N -1.351 119.928 121.223 0.093 0.000 2.582 11 L HA 0.952 5.293 4.340 0.001 0.000 0.257 11 L C -1.153 175.783 176.870 0.110 0.000 0.974 11 L CA -0.610 54.281 54.840 0.085 0.000 0.851 11 L CB 1.734 43.830 42.059 0.062 0.000 1.424 11 L HN 0.625 nan 8.230 nan 0.000 0.412 12 S N 0.851 116.613 115.700 0.104 0.000 2.473 12 S HA 0.989 5.460 4.470 0.001 0.000 0.307 12 S C -0.454 174.197 174.600 0.084 0.000 1.094 12 S CA -0.130 58.144 58.200 0.123 0.000 1.070 12 S CB 1.606 64.905 63.200 0.165 0.000 1.019 12 S HN 1.125 nan 8.310 nan 0.000 0.480 13 A N 1.951 124.811 122.820 0.067 0.000 2.549 13 A HA 0.806 5.126 4.320 0.001 0.000 0.297 13 A C -0.324 177.265 177.584 0.010 0.000 1.061 13 A CA -0.735 51.320 52.037 0.030 0.000 0.690 13 A CB 1.323 20.329 19.000 0.011 0.000 1.287 13 A HN 0.605 nan 8.150 nan 0.000 0.402 14 S N -0.071 115.624 115.700 -0.009 0.000 2.601 14 S HA 0.398 4.868 4.470 0.001 0.000 0.271 14 S C 0.375 174.953 174.600 -0.036 0.000 1.305 14 S CA -0.503 57.680 58.200 -0.029 0.000 1.022 14 S CB 1.171 64.354 63.200 -0.028 0.000 0.940 14 S HN 0.718 nan 8.310 nan 0.000 0.525 15 V N 2.600 122.487 119.914 -0.045 0.000 2.509 15 V HA 0.331 4.452 4.120 0.001 0.000 0.297 15 V C 1.459 177.526 176.094 -0.045 0.000 1.014 15 V CA 1.759 64.032 62.300 -0.044 0.000 1.127 15 V CB -0.226 31.569 31.823 -0.047 0.000 0.925 15 V HN 1.274 nan 8.190 nan 0.000 0.480 16 G N 4.146 112.914 108.800 -0.053 0.000 2.259 16 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 16 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 16 G C -0.067 174.796 174.900 -0.061 0.000 1.001 16 G CA -0.064 45.003 45.100 -0.056 0.000 0.627 16 G HN 0.659 nan 8.290 nan 0.000 0.501 17 D N 0.719 121.085 120.400 -0.057 0.000 2.399 17 D HA 0.422 5.062 4.640 0.001 0.000 0.241 17 D C 0.938 177.190 176.300 -0.080 0.000 1.133 17 D CA -0.150 53.815 54.000 -0.057 0.000 0.890 17 D CB 0.696 41.470 40.800 -0.043 0.000 1.201 17 D HN 0.559 nan 8.370 nan 0.000 0.432 18 R N 1.201 121.654 120.500 -0.078 0.000 2.442 18 R HA 0.317 4.657 4.340 0.001 0.000 0.291 18 R C -1.339 174.904 176.300 -0.096 0.000 1.069 18 R CA -0.216 55.827 56.100 -0.096 0.000 1.022 18 R CB 0.378 30.630 30.300 -0.081 0.000 0.976 18 R HN 0.158 nan 8.270 nan 0.000 0.443 19 V N 4.750 124.586 119.914 -0.129 0.000 2.443 19 V HA 0.278 4.398 4.120 0.001 0.000 0.293 19 V C -0.686 175.315 176.094 -0.155 0.000 1.021 19 V CA -0.623 61.601 62.300 -0.127 0.000 0.848 19 V CB 2.122 33.859 31.823 -0.144 0.000 0.998 19 V HN 0.961 nan 8.190 nan 0.000 0.424 20 T N 5.683 120.167 114.554 -0.117 0.000 2.770 20 T HA 0.716 5.066 4.350 0.001 0.000 0.283 20 T C -0.392 174.247 174.700 -0.101 0.000 0.988 20 T CA -0.300 61.728 62.100 -0.121 0.000 0.957 20 T CB 1.300 70.121 68.868 -0.077 0.000 0.930 20 T HN 0.342 nan 8.240 nan 0.000 0.443 21 I N 3.424 123.904 120.570 -0.150 0.000 2.404 21 I HA 0.420 4.590 4.170 0.001 0.000 0.293 21 I C 0.862 177.005 176.117 0.043 0.000 0.992 21 I CA -0.760 60.505 61.300 -0.059 0.000 1.149 21 I CB 1.960 39.904 38.000 -0.094 0.000 1.315 21 I HN 0.737 nan 8.210 nan 0.000 0.446 22 T N 2.154 116.804 114.554 0.161 0.000 2.944 22 T HA 0.586 4.936 4.350 0.001 0.000 0.284 22 T C -0.673 174.257 174.700 0.383 0.000 1.010 22 T CA -0.709 61.545 62.100 0.255 0.000 1.025 22 T CB 1.868 70.827 68.868 0.152 0.000 1.079 22 T HN 0.681 nan 8.240 nan 0.000 0.516 23 c N 2.169 121.016 118.600 0.412 0.000 2.551 23 c HA 0.755 5.325 4.570 0.001 0.000 0.332 23 c C -0.530 173.728 174.090 0.281 0.000 1.139 23 c CA -0.706 55.806 56.329 0.306 0.000 1.328 23 c CB 0.666 43.277 42.510 0.169 0.000 1.903 23 c HN 1.155 nan 8.230 nan 0.000 0.459 24 R N 4.398 125.012 120.500 0.189 0.000 2.352 24 R HA 0.632 4.972 4.340 0.001 0.000 0.304 24 R C -0.111 176.273 176.300 0.139 0.000 1.104 24 R CA -0.108 56.092 56.100 0.166 0.000 0.991 24 R CB 1.020 31.389 30.300 0.114 0.000 1.140 24 R HN 0.935 nan 8.270 nan 0.000 0.540 25 A N 2.025 124.956 122.820 0.185 0.000 2.440 25 A HA 0.136 4.457 4.320 0.001 0.000 0.251 25 A C 1.149 178.796 177.584 0.104 0.000 1.089 25 A CA 0.029 52.147 52.037 0.135 0.000 0.779 25 A CB 0.647 19.759 19.000 0.186 0.000 1.022 25 A HN 0.922 nan 8.150 nan 0.000 0.492 26 S N 1.341 117.085 115.700 0.073 0.000 2.515 26 S HA 0.046 4.516 4.470 0.001 0.000 0.231 26 S C 0.508 175.141 174.600 0.056 0.000 0.987 26 S CA 0.820 59.055 58.200 0.058 0.000 0.936 26 S CB -0.359 62.868 63.200 0.045 0.000 0.766 26 S HN 0.800 nan 8.310 nan 0.000 0.528 27 Q N -0.085 119.755 119.800 0.068 0.000 2.501 27 Q HA 0.471 4.811 4.340 0.001 0.000 0.288 27 Q C -1.702 174.359 176.000 0.102 0.000 1.051 27 Q CA -1.080 54.765 55.803 0.069 0.000 0.788 27 Q CB 0.575 29.344 28.738 0.051 0.000 1.469 27 Q HN 0.017 nan 8.270 nan 0.000 0.416 28 D N 1.063 121.521 120.400 0.098 0.000 2.455 28 D HA 0.137 4.778 4.640 0.001 0.000 0.241 28 D C -0.181 176.229 176.300 0.183 0.000 1.138 28 D CA 0.255 54.333 54.000 0.130 0.000 0.877 28 D CB 1.341 42.199 40.800 0.097 0.000 1.187 28 D HN 0.493 nan 8.370 nan 0.000 0.451 29 V N 0.230 120.298 119.914 0.256 0.000 2.947 29 V HA 0.251 4.371 4.120 0.001 0.000 0.381 29 V C 0.730 176.966 176.094 0.236 0.000 1.376 29 V CA -0.106 62.376 62.300 0.302 0.000 1.292 29 V CB -0.446 31.497 31.823 0.200 0.000 1.295 29 V HN 0.613 nan 8.190 nan 0.000 0.617 30 S N 2.040 117.884 115.700 0.240 0.000 3.927 30 S HA -0.297 4.174 4.470 0.001 0.000 0.618 30 S C 1.106 175.804 174.600 0.163 0.000 2.201 30 S CA 2.454 60.741 58.200 0.144 0.000 4.160 30 S CB -1.549 61.710 63.200 0.099 0.000 0.266 30 S HN 1.819 nan 8.310 nan 0.000 0.760 31 T N -1.399 113.179 114.554 0.038 0.000 3.240 31 T HA 0.663 5.014 4.350 0.001 0.000 0.248 31 T C -0.128 174.516 174.700 -0.093 0.000 0.929 31 T CA 0.287 62.449 62.100 0.102 0.000 0.939 31 T CB 0.310 69.237 68.868 0.099 0.000 1.114 31 T HN 1.005 nan 8.240 nan 0.000 0.558 32 A N 1.120 123.773 122.820 -0.278 0.000 3.282 32 A HA 0.665 4.986 4.320 0.001 0.000 0.287 32 A C -0.074 177.279 177.584 -0.386 0.000 1.366 32 A CA -0.497 51.252 52.037 -0.480 0.000 1.069 32 A CB -0.101 18.276 19.000 -1.038 0.000 1.109 32 A HN 0.496 nan 8.150 nan 0.000 0.638 33 V N 0.352 120.033 119.914 -0.388 0.000 2.686 33 V HA 0.714 4.835 4.120 0.001 0.000 0.306 33 V C 0.024 175.911 176.094 -0.345 0.000 1.065 33 V CA -0.279 61.690 62.300 -0.551 0.000 0.894 33 V CB 1.773 32.904 31.823 -1.152 0.000 1.004 33 V HN 0.744 nan 8.190 nan 0.000 0.424 34 A N 4.146 126.772 122.820 -0.323 0.000 2.356 34 A HA 0.920 5.240 4.320 0.001 0.000 0.323 34 A C -1.725 175.657 177.584 -0.338 0.000 1.119 34 A CA -0.549 51.345 52.037 -0.239 0.000 0.790 34 A CB 1.134 20.021 19.000 -0.190 0.000 1.273 34 A HN 0.807 nan 8.150 nan 0.000 0.452 35 W N 0.249 121.390 121.300 -0.265 0.000 2.656 35 W HA 0.637 5.297 4.660 0.001 0.000 0.327 35 W C -1.260 175.102 176.519 -0.262 0.000 1.041 35 W CA 0.054 57.346 57.345 -0.088 0.000 1.229 35 W CB 1.576 31.041 29.460 0.009 0.000 1.397 35 W HN 0.608 nan 8.180 nan 0.000 0.479 36 Y N 1.472 122.032 120.300 0.434 0.000 2.446 36 Y HA 0.340 4.890 4.550 0.001 0.000 0.345 36 Y C 0.083 176.141 175.900 0.263 0.000 0.984 36 Y CA -1.306 56.963 58.100 0.282 0.000 1.058 36 Y CB 1.965 40.559 38.460 0.224 0.000 1.220 36 Y HN 0.291 nan 8.280 nan 0.000 0.455 37 Q N 3.124 123.038 119.800 0.189 0.000 2.256 37 Q HA 0.365 4.706 4.340 0.001 0.000 0.257 37 Q C -1.419 174.535 176.000 -0.076 0.000 0.936 37 Q CA -0.770 54.948 55.803 -0.141 0.000 0.903 37 Q CB 1.655 30.229 28.738 -0.275 0.000 1.263 37 Q HN 0.787 nan 8.270 nan 0.000 0.440 38 Q N 3.243 122.960 119.800 -0.138 0.000 2.310 38 Q HA 0.344 4.684 4.340 0.001 0.000 0.270 38 Q C -1.483 174.407 176.000 -0.183 0.000 1.025 38 Q CA -0.574 55.183 55.803 -0.078 0.000 0.772 38 Q CB 1.719 30.488 28.738 0.052 0.000 1.253 38 Q HN 0.517 nan 8.270 nan 0.000 0.450 39 K N 3.166 123.459 120.400 -0.177 0.000 2.098 39 K HA 0.419 4.740 4.320 0.001 0.000 0.257 39 K C -2.524 174.003 176.600 -0.121 0.000 0.999 39 K CA -1.800 54.347 56.287 -0.234 0.000 0.924 39 K CB 0.884 33.256 32.500 -0.215 0.000 1.028 39 K HN 0.340 nan 8.250 nan 0.000 0.466 40 P HA 0.039 nan 4.420 nan 0.000 0.266 40 P C 0.231 177.535 177.300 0.007 0.000 1.215 40 P CA 0.671 63.773 63.100 0.003 0.000 0.763 40 P CB 0.733 32.482 31.700 0.082 0.000 0.806 41 G N 2.033 110.833 108.800 -0.000 0.000 2.245 41 G HA2 -0.282 3.678 3.960 0.001 0.000 0.264 41 G HA3 -0.282 3.678 3.960 0.001 0.000 0.264 41 G C 0.342 175.229 174.900 -0.022 0.000 0.985 41 G CA 0.309 45.405 45.100 -0.008 0.000 0.625 41 G HN 0.482 nan 8.290 nan 0.000 0.536 42 K N 0.925 121.308 120.400 -0.029 0.000 2.090 42 K HA 0.783 5.104 4.320 0.001 0.000 0.250 42 K C 0.769 177.342 176.600 -0.046 0.000 1.004 42 K CA 0.298 56.565 56.287 -0.033 0.000 0.919 42 K CB 0.931 33.412 32.500 -0.033 0.000 1.045 42 K HN 0.712 nan 8.250 nan 0.000 0.471 43 A N 2.745 125.541 122.820 -0.040 0.000 2.462 43 A HA 0.287 4.608 4.320 0.001 0.000 0.243 43 A C -2.083 175.476 177.584 -0.041 0.000 1.076 43 A CA -0.927 51.080 52.037 -0.050 0.000 0.773 43 A CB -0.699 18.280 19.000 -0.034 0.000 1.010 43 A HN 0.447 nan 8.150 nan 0.000 0.493 44 P HA 0.213 nan 4.420 nan 0.000 0.269 44 P C -0.602 176.743 177.300 0.076 0.000 1.217 44 P CA 0.148 63.247 63.100 -0.001 0.000 0.783 44 P CB 0.398 32.058 31.700 -0.067 0.000 0.898 45 K N 1.070 121.553 120.400 0.138 0.000 2.324 45 K HA 0.404 4.724 4.320 0.001 0.000 0.253 45 K C -0.822 175.909 176.600 0.219 0.000 0.932 45 K CA -1.086 55.293 56.287 0.154 0.000 0.799 45 K CB 1.436 33.980 32.500 0.074 0.000 1.154 45 K HN 0.256 nan 8.250 nan 0.000 0.425 46 L N 4.813 126.141 121.223 0.176 0.000 2.477 46 L HA 0.074 4.415 4.340 0.001 0.000 0.272 46 L C 0.166 177.045 176.870 0.014 0.000 1.157 46 L CA 0.665 55.455 54.840 -0.084 0.000 0.889 46 L CB 0.087 41.959 42.059 -0.311 0.000 1.158 46 L HN 0.759 nan 8.230 nan 0.000 0.473 47 L N 5.137 126.322 121.223 -0.064 0.000 2.262 47 L HA 0.310 4.651 4.340 0.001 0.000 0.197 47 L C 0.240 177.164 176.870 0.089 0.000 1.073 47 L CA 0.304 55.136 54.840 -0.012 0.000 0.800 47 L CB 0.076 42.083 42.059 -0.086 0.000 0.987 47 L HN 0.471 nan 8.230 nan 0.000 0.470 48 I N -0.639 119.974 120.570 0.072 0.000 2.569 48 I HA 0.238 4.408 4.170 0.001 0.000 0.290 48 I C -1.234 174.944 176.117 0.101 0.000 1.088 48 I CA -0.712 60.657 61.300 0.115 0.000 1.047 48 I CB 2.358 40.446 38.000 0.146 0.000 1.237 48 I HN -0.024 nan 8.210 nan 0.000 0.421 49 Y N 2.401 122.746 120.300 0.075 0.000 2.562 49 Y HA 0.652 5.202 4.550 0.001 0.000 0.343 49 Y C 0.604 176.590 175.900 0.143 0.000 1.025 49 Y CA -1.621 56.493 58.100 0.024 0.000 1.082 49 Y CB 1.535 39.977 38.460 -0.031 0.000 1.264 49 Y HN 0.513 nan 8.280 nan 0.000 0.478 50 S N 1.272 117.086 115.700 0.190 0.000 3.559 50 S HA -0.125 4.346 4.470 0.001 0.000 0.369 50 S C 1.028 175.697 174.600 0.115 0.000 0.987 50 S CA 1.455 59.748 58.200 0.155 0.000 1.187 50 S CB -1.694 61.692 63.200 0.310 0.000 0.914 50 S HN 2.237 nan 8.310 nan 0.000 0.480 51 A N -1.022 121.844 122.820 0.076 0.000 3.925 51 A HA -0.357 3.963 4.320 0.001 0.000 0.247 51 A C 1.689 179.347 177.584 0.123 0.000 0.630 51 A CA 2.617 54.755 52.037 0.168 0.000 1.174 51 A CB -2.346 16.814 19.000 0.267 0.000 1.222 51 A HN 2.140 nan 8.150 nan 0.000 0.676 52 S N -2.704 112.965 115.700 -0.052 0.000 2.744 52 S HA 0.584 5.055 4.470 0.001 0.000 0.265 52 S C 0.026 174.376 174.600 -0.416 0.000 1.065 52 S CA 0.228 58.289 58.200 -0.231 0.000 1.191 52 S CB 0.001 62.996 63.200 -0.341 0.000 1.150 52 S HN 0.689 nan 8.310 nan 0.000 0.646 53 F N 2.187 121.926 119.950 -0.352 0.000 2.394 53 F HA 0.585 5.112 4.527 0.001 0.000 0.340 53 F C 0.016 175.581 175.800 -0.392 0.000 1.105 53 F CA -1.144 56.561 58.000 -0.492 0.000 1.124 53 F CB 1.204 39.626 39.000 -0.963 0.000 1.145 53 F HN 0.089 nan 8.300 nan 0.000 0.505 54 L N 5.962 127.215 121.223 0.050 0.000 2.342 54 L HA 0.199 4.540 4.340 0.001 0.000 0.285 54 L C -0.612 176.432 176.870 0.290 0.000 1.095 54 L CA -0.486 54.434 54.840 0.134 0.000 0.843 54 L CB -0.756 41.367 42.059 0.106 0.000 1.201 54 L HN 0.433 nan 8.230 nan 0.000 0.445 55 Y N 4.166 124.606 120.300 0.234 0.000 2.881 55 Y HA -0.039 4.511 4.550 0.001 0.000 0.335 55 Y C 0.939 176.939 175.900 0.167 0.000 1.263 55 Y CA 0.407 58.681 58.100 0.290 0.000 1.572 55 Y CB 0.254 38.827 38.460 0.187 0.000 1.237 55 Y HN 0.799 nan 8.280 nan 0.000 0.568 56 S N 4.612 120.176 115.700 -0.225 0.000 2.558 56 S HA 0.306 4.776 4.470 0.001 0.000 0.293 56 S C 1.223 175.551 174.600 -0.455 0.000 1.292 56 S CA 0.810 58.834 58.200 -0.295 0.000 1.063 56 S CB -0.437 62.618 63.200 -0.241 0.000 0.831 56 S HN 1.774 nan 8.310 nan 0.000 0.499 57 G N 2.508 111.188 108.800 -0.199 0.000 2.213 57 G HA2 -0.214 3.746 3.960 0.001 0.000 0.236 57 G HA3 -0.214 3.746 3.960 0.001 0.000 0.236 57 G C 0.046 174.911 174.900 -0.058 0.000 0.991 57 G CA -0.016 44.999 45.100 -0.141 0.000 0.629 57 G HN 1.190 nan 8.290 nan 0.000 0.517 58 V N 2.442 122.341 119.914 -0.025 0.000 2.509 58 V HA 0.506 4.627 4.120 0.001 0.000 0.284 58 V C -1.333 174.838 176.094 0.129 0.000 1.047 58 V CA -1.446 60.885 62.300 0.051 0.000 0.952 58 V CB 1.357 33.213 31.823 0.055 0.000 0.988 58 V HN 0.147 nan 8.190 nan 0.000 0.469 59 P HA 0.070 nan 4.420 nan 0.000 0.268 59 P C 0.861 178.291 177.300 0.217 0.000 1.208 59 P CA 0.015 63.244 63.100 0.215 0.000 0.777 59 P CB 0.478 32.334 31.700 0.260 0.000 0.875 60 S N 2.774 118.531 115.700 0.096 0.000 2.447 60 S HA -0.207 4.263 4.470 0.001 0.000 0.233 60 S C 1.566 176.166 174.600 -0.001 0.000 1.006 60 S CA 0.747 58.978 58.200 0.051 0.000 0.957 60 S CB -0.743 62.467 63.200 0.016 0.000 0.773 60 S HN 0.543 nan 8.310 nan 0.000 0.507 61 R N 0.369 120.822 120.500 -0.078 0.000 2.159 61 R HA 0.034 4.374 4.340 0.001 0.000 0.237 61 R C -0.155 175.972 176.300 -0.287 0.000 1.131 61 R CA 0.604 56.569 56.100 -0.224 0.000 0.982 61 R CB -0.895 29.194 30.300 -0.351 0.000 0.868 61 R HN 0.398 nan 8.270 nan 0.000 0.453 62 F N 2.211 122.127 119.950 -0.056 0.000 2.443 62 F HA 0.209 4.737 4.527 0.001 0.000 0.353 62 F C 0.749 176.493 175.800 -0.092 0.000 1.101 62 F CA 0.096 58.045 58.000 -0.084 0.000 1.226 62 F CB 1.184 40.163 39.000 -0.036 0.000 1.140 62 F HN 0.157 nan 8.300 nan 0.000 0.557 63 S N 1.131 116.845 115.700 0.024 0.000 2.596 63 S HA 0.902 5.373 4.470 0.001 0.000 0.270 63 S C -0.773 173.768 174.600 -0.097 0.000 1.155 63 S CA -0.780 57.396 58.200 -0.040 0.000 0.827 63 S CB 1.704 64.862 63.200 -0.069 0.000 1.130 63 S HN 0.951 nan 8.310 nan 0.000 0.467 64 G N 0.170 108.923 108.800 -0.078 0.000 2.617 64 G HA2 0.685 4.645 3.960 0.001 0.000 0.306 64 G HA3 0.685 4.645 3.960 0.001 0.000 0.306 64 G C -0.791 174.106 174.900 -0.005 0.000 1.360 64 G CA -0.311 44.770 45.100 -0.030 0.000 0.983 64 G HN 1.509 nan 8.290 nan 0.000 0.496 65 S N 0.429 116.169 115.700 0.066 0.000 2.588 65 S HA 0.967 5.437 4.470 0.001 0.000 0.275 65 S C -0.141 174.531 174.600 0.121 0.000 1.130 65 S CA 0.193 58.422 58.200 0.049 0.000 0.855 65 S CB 1.989 65.180 63.200 -0.015 0.000 1.116 65 S HN 2.611 nan 8.310 nan 0.000 0.472 66 G N 0.658 109.471 108.800 0.023 0.000 2.362 66 G HA2 0.461 4.422 3.960 0.001 0.000 0.656 66 G HA3 0.461 4.422 3.960 0.001 0.000 0.656 66 G C -0.775 174.003 174.900 -0.202 0.000 1.376 66 G CA -0.171 44.835 45.100 -0.157 0.000 0.971 66 G HN 2.191 nan 8.290 nan 0.000 0.636 67 S N -0.805 114.626 115.700 -0.449 0.000 2.567 67 S HA 1.012 5.483 4.470 0.001 0.000 0.270 67 S C 0.772 175.140 174.600 -0.387 0.000 1.152 67 S CA 0.622 58.641 58.200 -0.302 0.000 0.835 67 S CB 1.423 64.594 63.200 -0.048 0.000 1.115 67 S HN 3.028 nan 8.310 nan 0.000 0.459 68 G N 1.498 110.230 108.800 -0.113 0.000 2.866 68 G HA2 -0.274 3.686 3.960 0.001 0.000 0.274 68 G HA3 -0.274 3.686 3.960 0.001 0.000 0.274 68 G C 0.789 175.701 174.900 0.020 0.000 1.413 68 G CA 1.137 46.218 45.100 -0.030 0.000 0.997 68 G HN 2.186 nan 8.290 nan 0.000 0.559 69 T N -1.516 112.987 114.554 -0.085 0.000 3.044 69 T HA 0.518 4.869 4.350 0.001 0.000 0.260 69 T C -0.046 174.642 174.700 -0.020 0.000 1.019 69 T CA 1.175 63.305 62.100 0.050 0.000 0.921 69 T CB 0.514 69.411 68.868 0.048 0.000 1.053 69 T HN 0.513 nan 8.240 nan 0.000 0.533 70 D N 0.607 120.780 120.400 -0.378 0.000 2.696 70 D HA 0.614 5.254 4.640 0.001 0.000 0.251 70 D C -1.319 174.666 176.300 -0.525 0.000 1.188 70 D CA -0.358 53.501 54.000 -0.235 0.000 0.876 70 D CB 1.261 41.990 40.800 -0.119 0.000 1.334 70 D HN 0.188 nan 8.370 nan 0.000 0.540 71 F N 0.263 120.290 119.950 0.128 0.000 2.593 71 F HA 0.741 5.268 4.527 0.001 0.000 0.320 71 F C 0.223 176.210 175.800 0.311 0.000 1.060 71 F CA -0.797 57.326 58.000 0.207 0.000 0.940 71 F CB 2.460 41.593 39.000 0.222 0.000 1.268 71 F HN -0.032 nan 8.300 nan 0.000 0.475 72 T N 2.792 117.619 114.554 0.456 0.000 3.143 72 T HA 0.325 4.675 4.350 0.001 0.000 0.312 72 T C -1.081 173.556 174.700 -0.106 0.000 0.986 72 T CA -0.473 61.741 62.100 0.189 0.000 1.024 72 T CB 1.109 70.011 68.868 0.057 0.000 1.030 72 T HN 0.443 nan 8.240 nan 0.000 0.448 73 L N 3.189 124.031 121.223 -0.634 0.000 2.331 73 L HA 0.533 4.874 4.340 0.001 0.000 0.278 73 L C -0.256 176.339 176.870 -0.459 0.000 1.106 73 L CA 0.210 54.499 54.840 -0.917 0.000 0.824 73 L CB 1.031 42.166 42.059 -1.539 0.000 1.142 73 L HN 0.636 nan 8.230 nan 0.000 0.443 74 T N 5.770 120.127 114.554 -0.329 0.000 2.879 74 T HA 0.495 4.845 4.350 0.001 0.000 0.290 74 T C -0.351 174.201 174.700 -0.246 0.000 0.993 74 T CA -0.285 61.672 62.100 -0.238 0.000 0.975 74 T CB 1.189 69.956 68.868 -0.170 0.000 0.981 74 T HN 0.342 nan 8.240 nan 0.000 0.439 75 I N 3.244 123.639 120.570 -0.291 0.000 2.359 75 I HA 0.199 4.369 4.170 0.001 0.000 0.284 75 I C 1.637 177.581 176.117 -0.289 0.000 1.018 75 I CA -0.476 60.583 61.300 -0.402 0.000 1.173 75 I CB 1.608 39.329 38.000 -0.464 0.000 1.326 75 I HN 0.742 nan 8.210 nan 0.000 0.462 76 S N 2.836 118.380 115.700 -0.259 0.000 2.382 76 S HA -0.088 4.382 4.470 0.001 0.000 0.228 76 S C 0.956 175.462 174.600 -0.156 0.000 1.027 76 S CA 0.583 58.678 58.200 -0.175 0.000 0.991 76 S CB 0.031 63.144 63.200 -0.146 0.000 0.823 76 S HN 0.565 nan 8.310 nan 0.000 0.469 77 S N 0.470 116.060 115.700 -0.184 0.000 2.737 77 S HA 0.515 4.985 4.470 0.001 0.000 0.269 77 S C -1.066 173.437 174.600 -0.162 0.000 1.150 77 S CA -0.857 57.258 58.200 -0.142 0.000 1.077 77 S CB 0.801 63.935 63.200 -0.111 0.000 1.075 77 S HN 0.432 nan 8.310 nan 0.000 0.476 78 L N 5.077 126.220 121.223 -0.133 0.000 2.410 78 L HA 0.474 4.814 4.340 0.001 0.000 0.273 78 L C -0.021 176.809 176.870 -0.066 0.000 1.144 78 L CA 0.724 55.495 54.840 -0.114 0.000 0.863 78 L CB 0.615 42.629 42.059 -0.075 0.000 1.140 78 L HN 0.606 nan 8.230 nan 0.000 0.463 79 Q N 6.412 126.185 119.800 -0.045 0.000 2.221 79 Q HA 0.383 4.723 4.340 0.001 0.000 0.242 79 Q C -1.699 174.327 176.000 0.045 0.000 0.940 79 Q CA -2.449 53.353 55.803 -0.002 0.000 0.896 79 Q CB 0.609 29.357 28.738 0.015 0.000 1.226 79 Q HN 0.393 nan 8.270 nan 0.000 0.463 80 P HA -0.153 nan 4.420 nan 0.000 0.221 80 P C 0.672 178.057 177.300 0.141 0.000 1.145 80 P CA 1.182 64.316 63.100 0.057 0.000 0.795 80 P CB 0.377 32.084 31.700 0.012 0.000 0.775 81 E N -0.832 119.453 120.200 0.141 0.000 2.478 81 E HA -0.077 4.273 4.350 0.001 0.000 0.194 81 E C 0.436 177.152 176.600 0.194 0.000 1.045 81 E CA 0.630 57.135 56.400 0.175 0.000 0.868 81 E CB -0.729 29.044 29.700 0.122 0.000 0.885 81 E HN 0.205 nan 8.360 nan 0.000 0.505 82 D N 1.247 121.783 120.400 0.227 0.000 2.349 82 D HA 0.005 4.645 4.640 0.001 0.000 0.224 82 D C 0.360 176.858 176.300 0.330 0.000 1.029 82 D CA -0.033 54.154 54.000 0.311 0.000 0.879 82 D CB -0.520 40.449 40.800 0.283 0.000 0.906 82 D HN 0.287 nan 8.370 nan 0.000 0.528 83 F N 1.527 121.580 119.950 0.172 0.000 2.578 83 F HA 0.384 4.911 4.527 0.001 0.000 0.381 83 F C -0.044 175.823 175.800 0.111 0.000 1.069 83 F CA -0.783 57.310 58.000 0.155 0.000 1.231 83 F CB 0.436 39.489 39.000 0.089 0.000 1.086 83 F HN -0.064 nan 8.300 nan 0.000 0.564 84 A N 3.400 126.087 122.820 -0.222 0.000 2.456 84 A HA 0.598 4.918 4.320 0.001 0.000 0.294 84 A C -0.975 176.486 177.584 -0.206 0.000 1.057 84 A CA -0.862 50.906 52.037 -0.449 0.000 0.623 84 A CB 0.632 19.226 19.000 -0.677 0.000 1.338 84 A HN 0.722 nan 8.150 nan 0.000 0.464 85 T N 1.165 115.563 114.554 -0.260 0.000 2.767 85 T HA 0.609 4.959 4.350 0.001 0.000 0.284 85 T C -1.346 173.165 174.700 -0.316 0.000 0.973 85 T CA 0.384 62.371 62.100 -0.187 0.000 0.996 85 T CB 0.119 68.903 68.868 -0.141 0.000 0.927 85 T HN 0.339 nan 8.240 nan 0.000 0.456 86 Y N 2.045 122.295 120.300 -0.083 0.000 2.360 86 Y HA 0.535 5.085 4.550 0.001 0.000 0.337 86 Y C -0.449 175.485 175.900 0.055 0.000 1.039 86 Y CA -0.845 57.317 58.100 0.103 0.000 1.109 86 Y CB 1.155 39.707 38.460 0.154 0.000 1.201 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 1.544 122.143 120.300 0.498 0.000 2.425 87 Y HA 0.496 5.046 4.550 0.001 0.000 0.344 87 Y C -0.041 176.073 175.900 0.357 0.000 0.969 87 Y CA -1.394 56.954 58.100 0.415 0.000 1.052 87 Y CB 1.375 40.052 38.460 0.362 0.000 1.215 87 Y HN 0.733 nan 8.280 nan 0.000 0.451 88 c N 2.001 120.629 118.600 0.047 0.000 2.398 88 c HA 0.746 5.316 4.570 0.001 0.000 0.364 88 c C -0.458 173.522 174.090 -0.182 0.000 1.219 88 c CA -0.536 55.439 56.329 -0.590 0.000 2.312 88 c CB 1.174 42.912 42.510 -1.287 0.000 2.428 88 c HN 0.839 nan 8.230 nan 0.000 0.564 89 Q N 1.568 121.180 119.800 -0.314 0.000 2.345 89 Q HA 0.368 4.708 4.340 0.001 0.000 0.275 89 Q C -1.773 173.984 176.000 -0.406 0.000 1.063 89 Q CA -0.081 55.457 55.803 -0.443 0.000 0.819 89 Q CB 2.299 30.662 28.738 -0.625 0.000 1.356 89 Q HN 0.940 nan 8.270 nan 0.000 0.418 90 Q N 1.782 121.354 119.800 -0.380 0.000 2.325 90 Q HA 0.402 4.743 4.340 0.001 0.000 0.270 90 Q C -1.574 174.313 176.000 -0.188 0.000 1.020 90 Q CA -0.019 55.626 55.803 -0.263 0.000 0.785 90 Q CB 1.694 30.309 28.738 -0.204 0.000 1.259 90 Q HN 0.621 nan 8.270 nan 0.000 0.452 91 S N 4.293 119.933 115.700 -0.100 0.000 2.825 91 S HA 0.285 4.755 4.470 0.001 0.000 0.242 91 S C -0.720 173.921 174.600 0.068 0.000 0.980 91 S CA -0.164 58.000 58.200 -0.060 0.000 1.107 91 S CB -0.050 63.088 63.200 -0.102 0.000 1.172 91 S HN 0.734 nan 8.310 nan 0.000 0.483 92 Y N 0.875 121.125 120.300 -0.083 0.000 2.856 92 Y HA 0.260 4.810 4.550 0.001 0.000 0.252 92 Y C 0.397 176.274 175.900 -0.038 0.000 1.145 92 Y CA 0.257 58.325 58.100 -0.052 0.000 1.204 92 Y CB 0.592 39.023 38.460 -0.048 0.000 1.403 92 Y HN 0.329 nan 8.280 nan 0.000 0.462 93 T N 1.350 115.896 114.554 -0.012 0.000 2.781 93 T HA 0.366 4.716 4.350 0.001 0.000 0.305 93 T C -0.023 174.654 174.700 -0.038 0.000 1.001 93 T CA -0.466 61.590 62.100 -0.074 0.000 0.950 93 T CB 1.012 69.859 68.868 -0.034 0.000 0.955 93 T HN 0.151 nan 8.240 nan 0.000 0.471 94 T N 6.324 120.847 114.554 -0.051 0.000 2.848 94 T HA 0.118 4.469 4.350 0.001 0.000 0.340 94 T C -1.817 172.866 174.700 -0.029 0.000 1.091 94 T CA -0.396 61.681 62.100 -0.039 0.000 1.123 94 T CB -0.242 68.602 68.868 -0.039 0.000 1.042 94 T HN 0.575 nan 8.240 nan 0.000 0.544 95 P HA 0.286 nan 4.420 nan 0.000 0.275 95 P C -2.775 174.499 177.300 -0.044 0.000 1.228 95 P CA -1.850 61.233 63.100 -0.029 0.000 0.786 95 P CB -0.349 31.341 31.700 -0.017 0.000 0.927 96 P HA 0.098 nan 4.420 nan 0.000 0.265 96 P C -0.240 176.989 177.300 -0.118 0.000 1.193 96 P CA 0.646 63.676 63.100 -0.115 0.000 0.765 96 P CB 0.113 31.735 31.700 -0.131 0.000 0.823 97 T N -0.199 114.250 114.554 -0.175 0.000 2.900 97 T HA 0.672 5.022 4.350 0.001 0.000 0.303 97 T C -0.857 173.712 174.700 -0.219 0.000 1.142 97 T CA -0.674 61.366 62.100 -0.101 0.000 1.007 97 T CB 0.826 69.677 68.868 -0.028 0.000 1.156 97 T HN -0.020 nan 8.240 nan 0.000 0.490 98 F N 0.718 120.641 119.950 -0.045 0.000 2.458 98 F HA 0.657 5.184 4.527 0.001 0.000 0.330 98 F C 1.451 177.278 175.800 0.045 0.000 1.082 98 F CA -0.390 57.599 58.000 -0.019 0.000 0.995 98 F CB 1.370 40.336 39.000 -0.056 0.000 1.170 98 F HN 1.027 nan 8.300 nan 0.000 0.478 99 G N 1.321 110.284 108.800 0.271 0.000 2.720 99 G HA2 0.045 4.005 3.960 0.001 0.000 0.237 99 G HA3 0.045 4.005 3.960 0.001 0.000 0.237 99 G C 0.775 175.872 174.900 0.329 0.000 1.239 99 G CA -0.425 44.818 45.100 0.238 0.000 0.847 99 G HN 0.766 nan 8.290 nan 0.000 0.593 100 Q N 0.614 120.537 119.800 0.206 0.000 2.291 100 Q HA 0.131 4.471 4.340 0.001 0.000 0.206 100 Q C 0.952 177.035 176.000 0.140 0.000 0.976 100 Q CA 1.298 57.208 55.803 0.177 0.000 0.875 100 Q CB -0.434 28.369 28.738 0.109 0.000 0.927 100 Q HN 1.951 nan 8.270 nan 0.000 0.450 101 G N -0.302 108.501 108.800 0.005 0.000 2.629 101 G HA2 -0.111 3.850 3.960 0.001 0.000 0.686 101 G HA3 -0.111 3.850 3.960 0.001 0.000 0.686 101 G C -0.940 173.867 174.900 -0.155 0.000 1.232 101 G CA -0.288 44.551 45.100 -0.435 0.000 0.803 101 G HN 0.198 nan 8.290 nan 0.000 0.638 102 T N 1.863 116.337 114.554 -0.134 0.000 2.965 102 T HA 0.476 4.826 4.350 0.001 0.000 0.306 102 T C 0.045 174.795 174.700 0.084 0.000 0.991 102 T CA -0.711 61.413 62.100 0.040 0.000 1.001 102 T CB 1.176 70.124 68.868 0.133 0.000 0.984 102 T HN 0.641 nan 8.240 nan 0.000 0.446 103 K N 2.480 122.928 120.400 0.080 0.000 2.349 103 K HA 0.440 4.761 4.320 0.001 0.000 0.289 103 K C -0.314 176.403 176.600 0.195 0.000 1.064 103 K CA -0.454 55.912 56.287 0.131 0.000 0.947 103 K CB 0.722 33.293 32.500 0.118 0.000 1.007 103 K HN 0.296 nan 8.250 nan 0.000 0.478 104 V N 3.853 123.934 119.914 0.278 0.000 2.407 104 V HA 0.144 4.264 4.120 0.001 0.000 0.278 104 V C 0.102 176.402 176.094 0.343 0.000 1.037 104 V CA -0.520 61.952 62.300 0.287 0.000 0.900 104 V CB 0.927 32.956 31.823 0.344 0.000 0.983 104 V HN 0.810 nan 8.190 nan 0.000 0.459 105 E N 5.296 125.663 120.200 0.278 0.000 2.277 105 E HA 0.590 4.940 4.350 0.001 0.000 0.266 105 E C -1.287 175.430 176.600 0.196 0.000 0.901 105 E CA -0.950 55.620 56.400 0.282 0.000 0.782 105 E CB 1.862 31.738 29.700 0.292 0.000 1.228 105 E HN 0.365 nan 8.360 nan 0.000 0.424 106 I N 2.599 123.240 120.570 0.120 0.000 2.312 106 I HA 0.187 4.357 4.170 0.001 0.000 0.291 106 I C 0.231 176.315 176.117 -0.055 0.000 1.031 106 I CA -0.500 60.813 61.300 0.022 0.000 1.293 106 I CB 0.513 38.489 38.000 -0.040 0.000 1.403 106 I HN 0.694 nan 8.210 nan 0.000 0.484 107 K N 7.501 127.889 120.400 -0.020 0.000 2.379 107 K HA 0.299 4.620 4.320 0.001 0.000 0.284 107 K C -0.023 176.424 176.600 -0.255 0.000 1.044 107 K CA -0.197 56.052 56.287 -0.065 0.000 0.974 107 K CB 0.652 33.184 32.500 0.054 0.000 0.962 107 K HN 0.714 nan 8.250 nan 0.000 0.474 108 R N 0.811 120.971 120.500 -0.567 0.000 2.846 108 R HA 0.378 4.718 4.340 0.001 0.000 0.263 108 R C -0.879 175.231 176.300 -0.317 0.000 1.080 108 R CA -0.807 55.029 56.100 -0.439 0.000 0.961 108 R CB -0.220 29.780 30.300 -0.500 0.000 1.231 108 R HN 0.533 nan 8.270 nan 0.000 0.465 109 T N -1.282 113.179 114.554 -0.155 0.000 2.748 109 T HA 0.323 4.673 4.350 0.001 0.000 0.304 109 T C 0.479 175.231 174.700 0.087 0.000 1.041 109 T CA -0.772 61.318 62.100 -0.016 0.000 1.033 109 T CB 0.554 69.413 68.868 -0.015 0.000 0.995 109 T HN 0.349 nan 8.240 nan 0.000 0.536 110 V N 1.318 121.311 119.914 0.131 0.000 2.655 110 V HA 0.468 4.589 4.120 0.001 0.000 0.300 110 V C 0.674 176.811 176.094 0.072 0.000 1.044 110 V CA -0.032 62.356 62.300 0.146 0.000 1.095 110 V CB -0.048 31.820 31.823 0.075 0.000 0.952 110 V HN 1.231 nan 8.190 nan 0.000 0.485 111 A N 4.527 127.388 122.820 0.068 0.000 2.411 111 A HA 0.797 5.117 4.320 0.001 0.000 0.285 111 A C 0.054 177.617 177.584 -0.035 0.000 1.129 111 A CA -0.178 51.882 52.037 0.038 0.000 0.736 111 A CB 1.000 20.055 19.000 0.091 0.000 1.186 111 A HN 1.366 nan 8.150 nan 0.000 0.445 112 A N 4.342 127.115 122.820 -0.078 0.000 2.520 112 A HA 0.578 4.898 4.320 0.001 0.000 0.235 112 A C -2.151 175.457 177.584 0.040 0.000 1.065 112 A CA -0.668 51.306 52.037 -0.106 0.000 0.764 112 A CB -0.423 18.538 19.000 -0.065 0.000 1.002 112 A HN 0.578 nan 8.150 nan 0.000 0.502 113 P HA 0.227 nan 4.420 nan 0.000 0.279 113 P C -0.585 176.763 177.300 0.080 0.000 1.239 113 P CA -0.262 62.934 63.100 0.159 0.000 0.789 113 P CB 1.099 32.780 31.700 -0.032 0.000 0.933 114 S N 1.242 117.027 115.700 0.141 0.000 2.489 114 S HA 0.295 4.765 4.470 0.001 0.000 0.277 114 S C 0.188 174.812 174.600 0.039 0.000 1.230 114 S CA -0.494 57.739 58.200 0.055 0.000 1.053 114 S CB 0.245 63.553 63.200 0.180 0.000 0.955 114 S HN 0.193 nan 8.310 nan 0.000 0.488 115 V N 5.021 124.801 119.914 -0.224 0.000 2.398 115 V HA 0.587 4.708 4.120 0.001 0.000 0.286 115 V C -0.686 175.152 176.094 -0.426 0.000 1.026 115 V CA -0.535 61.662 62.300 -0.172 0.000 0.868 115 V CB 0.465 32.187 31.823 -0.169 0.000 0.982 115 V HN 0.769 nan 8.190 nan 0.000 0.443 116 F N 4.084 123.977 119.950 -0.095 0.000 2.588 116 F HA 0.696 5.223 4.527 0.001 0.000 0.314 116 F C -0.233 175.377 175.800 -0.316 0.000 1.069 116 F CA -0.710 57.154 58.000 -0.227 0.000 0.931 116 F CB 2.191 41.008 39.000 -0.306 0.000 1.260 116 F HN 0.326 nan 8.300 nan 0.000 0.465 117 I N 1.726 122.169 120.570 -0.212 0.000 2.689 117 I HA 0.601 4.771 4.170 0.001 0.000 0.299 117 I C -1.755 174.138 176.117 -0.372 0.000 1.059 117 I CA -0.724 60.506 61.300 -0.117 0.000 1.055 117 I CB 1.760 39.883 38.000 0.204 0.000 1.243 117 I HN 0.444 nan 8.210 nan 0.000 0.425 118 F N 6.377 126.466 119.950 0.231 0.000 2.529 118 F HA 0.584 5.112 4.527 0.000 0.000 0.320 118 F C -2.392 173.338 175.800 -0.116 0.000 1.118 118 F CA -2.249 55.775 58.000 0.041 0.000 0.915 118 F CB 1.449 40.472 39.000 0.040 0.000 1.161 118 F HN 0.205 nan 8.300 nan 0.000 0.445 119 P HA 0.318 nan 4.420 nan 0.000 0.278 119 P C -2.594 174.548 177.300 -0.263 0.000 1.258 119 P CA -1.563 61.182 63.100 -0.591 0.000 0.811 119 P CB 0.167 31.320 31.700 -0.911 0.000 1.063 120 P HA 0.048 nan 4.420 nan 0.000 0.272 120 P C -0.366 176.808 177.300 -0.210 0.000 1.223 120 P CA -0.003 62.923 63.100 -0.290 0.000 0.784 120 P CB 0.227 31.628 31.700 -0.497 0.000 0.923 121 S N 0.692 116.298 115.700 -0.157 0.000 2.584 121 S HA 0.060 4.531 4.470 0.001 0.000 0.270 121 S C 0.916 175.459 174.600 -0.096 0.000 1.346 121 S CA -0.509 57.626 58.200 -0.109 0.000 1.018 121 S CB 0.327 63.470 63.200 -0.094 0.000 0.899 121 S HN 0.407 nan 8.310 nan 0.000 0.542 122 D N 1.029 121.394 120.400 -0.058 0.000 2.117 122 D HA -0.126 4.514 4.640 0.001 0.000 0.197 122 D C 1.735 178.009 176.300 -0.042 0.000 0.987 122 D CA 1.349 55.328 54.000 -0.036 0.000 0.829 122 D CB -0.232 40.558 40.800 -0.017 0.000 0.961 122 D HN 0.822 nan 8.370 nan 0.000 0.460 123 E N 0.530 120.702 120.200 -0.047 0.000 2.097 123 E HA -0.230 4.121 4.350 0.001 0.000 0.196 123 E C 2.075 178.642 176.600 -0.054 0.000 1.000 123 E CA 1.063 57.437 56.400 -0.045 0.000 0.804 123 E CB 0.051 29.724 29.700 -0.046 0.000 0.740 123 E HN 0.243 nan 8.360 nan 0.000 0.454 124 Q N -0.218 119.537 119.800 -0.075 0.000 2.119 124 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 124 Q C 1.961 177.909 176.000 -0.087 0.000 0.972 124 Q CA 0.631 56.381 55.803 -0.087 0.000 0.847 124 Q CB 0.099 28.767 28.738 -0.117 0.000 0.903 124 Q HN 0.230 nan 8.270 nan 0.000 0.433 125 L N 1.326 122.495 121.223 -0.090 0.000 2.265 125 L HA -0.172 4.169 4.340 0.001 0.000 0.215 125 L C 1.965 178.814 176.870 -0.035 0.000 1.117 125 L CA 1.619 56.417 54.840 -0.070 0.000 0.782 125 L CB -0.573 41.460 42.059 -0.044 0.000 0.914 125 L HN 0.190 nan 8.230 nan 0.000 0.441 126 K N -0.701 119.680 120.400 -0.032 0.000 2.057 126 K HA -0.087 4.233 4.320 0.001 0.000 0.206 126 K C 1.988 178.575 176.600 -0.023 0.000 1.050 126 K CA 1.536 57.810 56.287 -0.021 0.000 0.935 126 K CB -0.360 32.128 32.500 -0.021 0.000 0.715 126 K HN 0.451 nan 8.250 nan 0.000 0.439 127 S N -0.139 115.542 115.700 -0.032 0.000 2.547 127 S HA 0.009 4.480 4.470 0.001 0.000 0.235 127 S C 1.488 176.070 174.600 -0.030 0.000 0.980 127 S CA 0.874 59.055 58.200 -0.031 0.000 0.941 127 S CB -0.166 63.011 63.200 -0.038 0.000 0.763 127 S HN 0.515 nan 8.310 nan 0.000 0.532 128 G N 0.229 109.011 108.800 -0.030 0.000 2.175 128 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 128 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 128 G C 0.235 175.115 174.900 -0.033 0.000 0.982 128 G CA 0.501 45.587 45.100 -0.022 0.000 0.641 128 G HN 1.306 nan 8.290 nan 0.000 0.527 129 T N -1.921 112.600 114.554 -0.055 0.000 2.888 129 T HA 0.927 5.278 4.350 0.001 0.000 0.288 129 T C -0.588 174.036 174.700 -0.128 0.000 1.063 129 T CA 0.380 62.435 62.100 -0.075 0.000 1.010 129 T CB 2.136 70.965 68.868 -0.065 0.000 1.214 129 T HN 1.930 nan 8.240 nan 0.000 0.533 130 A N 1.435 124.153 122.820 -0.170 0.000 2.429 130 A HA 0.674 4.995 4.320 0.001 0.000 0.289 130 A C -0.485 176.941 177.584 -0.264 0.000 1.043 130 A CA -0.713 51.152 52.037 -0.287 0.000 0.722 130 A CB 1.564 20.282 19.000 -0.471 0.000 1.243 130 A HN 0.752 nan 8.150 nan 0.000 0.415 131 S N 1.034 116.589 115.700 -0.241 0.000 2.433 131 S HA 0.546 5.017 4.470 0.001 0.000 0.310 131 S C -0.302 174.183 174.600 -0.192 0.000 1.097 131 S CA -0.431 57.656 58.200 -0.189 0.000 1.103 131 S CB 1.220 64.347 63.200 -0.122 0.000 0.992 131 S HN 0.682 nan 8.310 nan 0.000 0.469 132 V N 4.581 124.373 119.914 -0.203 0.000 2.334 132 V HA 0.407 4.527 4.120 0.001 0.000 0.281 132 V C -0.156 175.983 176.094 0.075 0.000 1.016 132 V CA -0.671 61.568 62.300 -0.102 0.000 0.832 132 V CB 1.147 32.818 31.823 -0.254 0.000 0.999 132 V HN 0.629 nan 8.190 nan 0.000 0.439 133 V N 4.002 124.106 119.914 0.316 0.000 2.472 133 V HA 0.457 4.577 4.120 0.001 0.000 0.290 133 V C -0.032 176.454 176.094 0.654 0.000 1.037 133 V CA -0.437 62.144 62.300 0.469 0.000 0.908 133 V CB 1.804 33.847 31.823 0.366 0.000 0.985 133 V HN 0.995 nan 8.190 nan 0.000 0.454 134 c N 6.717 125.670 118.600 0.589 0.000 2.396 134 c HA 0.623 5.194 4.570 0.001 0.000 0.321 134 c C -0.542 173.714 174.090 0.277 0.000 1.233 134 c CA -0.650 55.881 56.329 0.337 0.000 1.440 134 c CB 0.202 42.727 42.510 0.024 0.000 2.110 134 c HN 0.954 nan 8.230 nan 0.000 0.473 135 L N 5.965 127.359 121.223 0.285 0.000 2.295 135 L HA 0.612 4.952 4.340 0.001 0.000 0.285 135 L C -1.252 175.775 176.870 0.262 0.000 1.035 135 L CA -0.562 54.464 54.840 0.309 0.000 0.806 135 L CB 1.356 43.645 42.059 0.383 0.000 1.214 135 L HN 0.634 nan 8.230 nan 0.000 0.426 136 L N 5.242 126.605 121.223 0.233 0.000 2.294 136 L HA 0.427 4.767 4.340 0.001 0.000 0.283 136 L C -0.187 176.941 176.870 0.431 0.000 1.015 136 L CA -0.074 54.885 54.840 0.199 0.000 0.831 136 L CB 1.103 43.116 42.059 -0.076 0.000 1.217 136 L HN 0.484 nan 8.230 nan 0.000 0.420 137 N N 2.873 121.830 118.700 0.429 0.000 2.405 137 N HA 0.340 5.080 4.740 0.001 0.000 0.299 137 N C -0.451 175.299 175.510 0.399 0.000 1.075 137 N CA -0.331 52.956 53.050 0.394 0.000 0.884 137 N CB 1.068 39.755 38.487 0.332 0.000 1.194 137 N HN 0.424 nan 8.380 nan 0.000 0.491 138 N N 1.745 120.596 118.700 0.252 0.000 2.650 138 N HA -0.235 4.505 4.740 0.001 0.000 0.272 138 N C -1.157 174.480 175.510 0.211 0.000 1.058 138 N CA 0.922 54.053 53.050 0.134 0.000 0.765 138 N CB -1.324 37.227 38.487 0.107 0.000 0.902 138 N HN 0.430 nan 8.380 nan 0.000 0.551 139 F N -0.958 119.093 119.950 0.169 0.000 2.631 139 F HA 0.836 5.363 4.527 0.001 0.000 0.328 139 F C -0.569 175.426 175.800 0.325 0.000 1.067 139 F CA -1.419 56.696 58.000 0.193 0.000 0.969 139 F CB 1.321 40.465 39.000 0.239 0.000 1.332 139 F HN 0.046 nan 8.300 nan 0.000 0.490 140 Y N 1.010 121.502 120.300 0.319 0.000 2.521 140 Y HA 0.554 5.104 4.550 0.001 0.000 0.332 140 Y C -3.070 173.005 175.900 0.291 0.000 1.121 140 Y CA -2.309 55.968 58.100 0.295 0.000 1.037 140 Y CB 2.312 40.834 38.460 0.104 0.000 1.330 140 Y HN 0.442 nan 8.280 nan 0.000 0.452 141 P HA 0.223 nan 4.420 nan 0.000 0.282 141 P C 0.353 177.590 177.300 -0.106 0.000 1.286 141 P CA -0.014 62.571 63.100 -0.858 0.000 0.777 141 P CB 0.737 32.163 31.700 -0.456 0.000 1.184 142 R N 0.178 120.492 120.500 -0.310 0.000 2.081 142 R HA -0.084 4.256 4.340 0.001 0.000 0.235 142 R C 0.353 176.611 176.300 -0.069 0.000 1.131 142 R CA 1.075 56.963 56.100 -0.354 0.000 0.960 142 R CB -0.255 29.604 30.300 -0.735 0.000 0.856 142 R HN 0.547 nan 8.270 nan 0.000 0.436 143 E N 0.925 121.032 120.200 -0.155 0.000 2.366 143 E HA 0.284 4.634 4.350 0.001 0.000 0.266 143 E C -0.907 175.494 176.600 -0.333 0.000 1.015 143 E CA 0.187 56.481 56.400 -0.177 0.000 0.906 143 E CB 1.219 30.835 29.700 -0.140 0.000 0.979 143 E HN 0.297 nan 8.360 nan 0.000 0.443 144 A N 3.099 125.731 122.820 -0.314 0.000 2.589 144 A HA 0.515 4.835 4.320 0.001 0.000 0.296 144 A C -1.028 176.395 177.584 -0.268 0.000 1.062 144 A CA -0.978 50.782 52.037 -0.461 0.000 0.686 144 A CB 1.581 20.200 19.000 -0.635 0.000 1.282 144 A HN 0.542 nan 8.150 nan 0.000 0.404 145 K N 1.434 121.687 120.400 -0.245 0.000 2.292 145 K HA 0.706 5.026 4.320 0.001 0.000 0.257 145 K C -1.656 174.838 176.600 -0.177 0.000 0.940 145 K CA -0.424 55.765 56.287 -0.164 0.000 0.811 145 K CB 1.785 34.210 32.500 -0.125 0.000 1.120 145 K HN 0.482 nan 8.250 nan 0.000 0.428 146 V N 4.524 124.345 119.914 -0.155 0.000 2.448 146 V HA 0.331 4.452 4.120 0.001 0.000 0.295 146 V C -0.822 175.156 176.094 -0.193 0.000 1.025 146 V CA -0.751 61.423 62.300 -0.211 0.000 0.859 146 V CB 1.494 33.193 31.823 -0.207 0.000 0.988 146 V HN 0.835 nan 8.190 nan 0.000 0.431 147 Q N 2.999 122.656 119.800 -0.239 0.000 2.353 147 Q HA 0.502 4.843 4.340 0.001 0.000 0.268 147 Q C -1.587 174.290 176.000 -0.205 0.000 1.045 147 Q CA -0.422 55.300 55.803 -0.136 0.000 0.811 147 Q CB 2.831 31.527 28.738 -0.070 0.000 1.305 147 Q HN 0.717 nan 8.270 nan 0.000 0.447 148 W N 1.990 123.302 121.300 0.019 0.000 2.520 148 W HA 0.469 5.129 4.660 0.000 0.000 0.323 148 W C -0.176 176.352 176.519 0.016 0.000 1.062 148 W CA -0.483 56.883 57.345 0.036 0.000 1.215 148 W CB 1.359 30.860 29.460 0.069 0.000 1.340 148 W HN 0.226 nan 8.180 nan 0.000 0.516 149 K N 2.157 122.718 120.400 0.269 0.000 2.426 149 K HA 0.699 5.020 4.320 0.001 0.000 0.251 149 K C -1.474 175.156 176.600 0.050 0.000 0.941 149 K CA -1.205 55.149 56.287 0.112 0.000 0.808 149 K CB 2.648 35.164 32.500 0.027 0.000 1.265 149 K HN 0.169 nan 8.250 nan 0.000 0.432 150 V N 2.022 121.917 119.914 -0.032 0.000 2.439 150 V HA 0.125 4.246 4.120 0.001 0.000 0.277 150 V C -0.725 175.267 176.094 -0.170 0.000 1.008 150 V CA -0.823 61.366 62.300 -0.184 0.000 0.846 150 V CB 0.859 32.652 31.823 -0.050 0.000 1.031 150 V HN 0.895 nan 8.190 nan 0.000 0.441 151 D N 3.209 123.473 120.400 -0.228 0.000 2.870 151 D HA -0.248 4.393 4.640 0.001 0.000 0.228 151 D C 1.019 177.248 176.300 -0.118 0.000 1.147 151 D CA 1.430 55.328 54.000 -0.171 0.000 0.757 151 D CB -1.152 39.533 40.800 -0.192 0.000 1.091 151 D HN 1.012 nan 8.370 nan 0.000 0.429 152 N N -2.387 116.257 118.700 -0.094 0.000 2.980 152 N HA -0.252 4.489 4.740 0.001 0.000 0.219 152 N C 0.124 175.610 175.510 -0.040 0.000 0.883 152 N CA 0.832 53.846 53.050 -0.060 0.000 1.018 152 N CB -0.880 37.571 38.487 -0.059 0.000 1.041 152 N HN 0.417 nan 8.380 nan 0.000 0.592 153 A N 1.794 124.589 122.820 -0.042 0.000 2.396 153 A HA 0.422 4.742 4.320 0.001 0.000 0.279 153 A C 0.622 178.216 177.584 0.018 0.000 1.165 153 A CA -0.099 51.928 52.037 -0.018 0.000 0.824 153 A CB 0.297 19.281 19.000 -0.027 0.000 1.100 153 A HN 0.338 nan 8.150 nan 0.000 0.516 154 L N 2.335 123.572 121.223 0.023 0.000 2.543 154 L HA -0.035 4.305 4.340 0.001 0.000 0.285 154 L C 0.481 177.396 176.870 0.075 0.000 1.236 154 L CA 0.169 55.039 54.840 0.049 0.000 0.871 154 L CB 0.414 42.493 42.059 0.033 0.000 1.121 154 L HN 0.689 nan 8.230 nan 0.000 0.501 155 Q N 2.251 122.124 119.800 0.123 0.000 2.221 155 Q HA 0.514 4.855 4.340 0.001 0.000 0.242 155 Q C -0.759 175.306 176.000 0.109 0.000 0.940 155 Q CA -0.240 55.641 55.803 0.130 0.000 0.896 155 Q CB 1.937 30.793 28.738 0.197 0.000 1.226 155 Q HN 0.578 nan 8.270 nan 0.000 0.463 156 S N -1.342 114.408 115.700 0.083 0.000 2.543 156 S HA 0.524 4.995 4.470 0.001 0.000 0.273 156 S C 0.043 174.674 174.600 0.052 0.000 1.152 156 S CA 0.326 58.567 58.200 0.068 0.000 0.910 156 S CB 0.962 64.192 63.200 0.050 0.000 1.105 156 S HN 0.867 nan 8.310 nan 0.000 0.465 157 G N 3.244 112.075 108.800 0.051 0.000 2.148 157 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 157 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 157 G C 0.027 174.944 174.900 0.028 0.000 0.981 157 G CA 0.646 45.768 45.100 0.037 0.000 0.670 157 G HN 1.262 nan 8.290 nan 0.000 0.528 158 N N -0.684 118.032 118.700 0.028 0.000 2.466 158 N HA 0.356 5.096 4.740 0.001 0.000 0.272 158 N C -0.141 175.353 175.510 -0.027 0.000 1.455 158 N CA 0.607 53.655 53.050 -0.004 0.000 0.875 158 N CB 0.148 38.626 38.487 -0.015 0.000 1.372 158 N HN 1.009 nan 8.380 nan 0.000 0.492 159 S N -1.026 114.691 115.700 0.028 0.000 2.546 159 S HA 0.626 5.096 4.470 0.001 0.000 0.274 159 S C -1.075 173.583 174.600 0.096 0.000 1.121 159 S CA -0.606 57.631 58.200 0.062 0.000 0.887 159 S CB 2.765 66.092 63.200 0.212 0.000 1.094 159 S HN 0.155 nan 8.310 nan 0.000 0.474 160 Q N 0.387 120.254 119.800 0.111 0.000 2.389 160 Q HA 0.525 4.866 4.340 0.001 0.000 0.277 160 Q C -1.469 174.608 176.000 0.128 0.000 1.082 160 Q CA -0.618 55.243 55.803 0.097 0.000 0.810 160 Q CB 2.695 31.468 28.738 0.059 0.000 1.374 160 Q HN 0.811 nan 8.270 nan 0.000 0.422 161 E N 0.424 120.687 120.200 0.104 0.000 2.312 161 E HA 0.593 4.944 4.350 0.001 0.000 0.267 161 E C -1.501 175.152 176.600 0.088 0.000 0.894 161 E CA -0.523 55.942 56.400 0.109 0.000 0.773 161 E CB 2.531 32.286 29.700 0.093 0.000 1.241 161 E HN 0.334 nan 8.360 nan 0.000 0.432 162 S N 1.111 116.871 115.700 0.099 0.000 2.549 162 S HA 0.640 5.110 4.470 0.001 0.000 0.280 162 S C -1.417 173.246 174.600 0.106 0.000 1.109 162 S CA -0.556 57.697 58.200 0.088 0.000 0.905 162 S CB 1.412 64.660 63.200 0.081 0.000 1.081 162 S HN 0.225 nan 8.310 nan 0.000 0.477 163 V N 2.307 122.276 119.914 0.092 0.000 2.914 163 V HA 0.574 4.695 4.120 0.001 0.000 0.314 163 V C 0.402 176.562 176.094 0.110 0.000 1.084 163 V CA -0.768 61.596 62.300 0.105 0.000 0.963 163 V CB 2.051 33.904 31.823 0.049 0.000 1.025 163 V HN 0.891 nan 8.190 nan 0.000 0.432 164 T N 1.896 116.531 114.554 0.135 0.000 2.913 164 T HA 0.350 4.700 4.350 0.001 0.000 0.287 164 T C -0.104 174.696 174.700 0.166 0.000 1.008 164 T CA -0.129 62.043 62.100 0.120 0.000 1.067 164 T CB 1.094 70.010 68.868 0.080 0.000 0.996 164 T HN 0.770 nan 8.240 nan 0.000 0.513 165 E N 1.692 121.970 120.200 0.130 0.000 2.404 165 E HA 0.111 4.461 4.350 0.001 0.000 0.261 165 E C 0.095 176.623 176.600 -0.119 0.000 1.074 165 E CA 0.088 56.574 56.400 0.142 0.000 0.917 165 E CB 0.433 30.295 29.700 0.270 0.000 0.965 165 E HN 0.476 nan 8.360 nan 0.000 0.433 166 Q N 1.717 121.187 119.800 -0.550 0.000 2.315 166 Q HA -0.084 4.256 4.340 0.001 0.000 0.289 166 Q C -0.380 175.195 176.000 -0.708 0.000 1.044 166 Q CA 0.260 55.443 55.803 -1.033 0.000 0.920 166 Q CB 0.525 28.413 28.738 -1.416 0.000 1.214 166 Q HN 0.490 nan 8.270 nan 0.000 0.392 167 D N 1.172 121.279 120.400 -0.489 0.000 2.389 167 D HA -0.027 4.613 4.640 0.001 0.000 0.247 167 D C 0.595 176.796 176.300 -0.166 0.000 1.128 167 D CA 0.226 54.087 54.000 -0.233 0.000 0.884 167 D CB 1.074 41.759 40.800 -0.192 0.000 1.194 167 D HN 0.704 nan 8.370 nan 0.000 0.441 168 S N 3.560 119.250 115.700 -0.016 0.000 2.446 168 S HA -0.050 4.421 4.470 0.001 0.000 0.225 168 S C 1.460 176.071 174.600 0.017 0.000 1.016 168 S CA 0.342 58.584 58.200 0.069 0.000 0.943 168 S CB 0.237 63.526 63.200 0.148 0.000 0.786 168 S HN 0.460 nan 8.310 nan 0.000 0.508 169 K N 1.558 121.951 120.400 -0.012 0.000 2.044 169 K HA -0.010 4.310 4.320 0.001 0.000 0.204 169 K C 1.155 177.725 176.600 -0.051 0.000 1.045 169 K CA 1.506 57.781 56.287 -0.021 0.000 0.951 169 K CB -0.199 32.293 32.500 -0.013 0.000 0.738 169 K HN 0.616 nan 8.250 nan 0.000 0.443 170 D N -0.986 119.366 120.400 -0.080 0.000 2.469 170 D HA 0.064 4.704 4.640 0.001 0.000 0.215 170 D C -0.201 176.001 176.300 -0.163 0.000 1.154 170 D CA -0.022 53.918 54.000 -0.100 0.000 0.832 170 D CB 0.570 41.326 40.800 -0.073 0.000 1.008 170 D HN -0.104 nan 8.370 nan 0.000 0.506 171 S N -0.631 114.939 115.700 -0.216 0.000 3.380 171 S HA -0.176 4.295 4.470 0.001 0.000 0.300 171 S C 0.579 174.929 174.600 -0.417 0.000 1.255 171 S CA 1.175 59.176 58.200 -0.331 0.000 0.963 171 S CB -2.504 60.511 63.200 -0.308 0.000 1.106 171 S HN 0.850 nan 8.310 nan 0.000 0.629 172 T N -1.091 113.247 114.554 -0.361 0.000 2.927 172 T HA 0.735 5.085 4.350 0.001 0.000 0.281 172 T C -0.176 174.151 174.700 -0.622 0.000 0.998 172 T CA -0.647 61.243 62.100 -0.350 0.000 1.019 172 T CB 0.992 69.767 68.868 -0.155 0.000 1.061 172 T HN 0.181 nan 8.240 nan 0.000 0.518 173 Y N -0.368 119.697 120.300 -0.392 0.000 2.534 173 Y HA 0.651 5.201 4.550 0.001 0.000 0.329 173 Y C 0.802 176.322 175.900 -0.633 0.000 1.154 173 Y CA -0.812 56.971 58.100 -0.528 0.000 1.192 173 Y CB 2.162 40.218 38.460 -0.673 0.000 1.275 173 Y HN 0.750 nan 8.280 nan 0.000 0.491 174 S N 1.260 116.891 115.700 -0.115 0.000 2.632 174 S HA 0.723 5.194 4.470 0.001 0.000 0.289 174 S C -1.749 173.036 174.600 0.308 0.000 1.115 174 S CA -0.855 57.431 58.200 0.142 0.000 0.889 174 S CB 2.012 65.314 63.200 0.169 0.000 1.116 174 S HN 0.563 nan 8.310 nan 0.000 0.486 175 L N 1.901 123.408 121.223 0.473 0.000 2.464 175 L HA 0.734 5.074 4.340 0.001 0.000 0.266 175 L C -0.910 176.109 176.870 0.248 0.000 0.965 175 L CA -0.202 54.844 54.840 0.343 0.000 0.833 175 L CB 1.939 44.242 42.059 0.406 0.000 1.296 175 L HN 0.733 nan 8.230 nan 0.000 0.405 176 S N 3.001 118.819 115.700 0.197 0.000 2.449 176 S HA 0.665 5.136 4.470 0.001 0.000 0.310 176 S C -0.804 173.914 174.600 0.197 0.000 1.096 176 S CA -0.433 57.886 58.200 0.199 0.000 1.095 176 S CB 1.788 65.091 63.200 0.172 0.000 1.007 176 S HN 0.679 nan 8.310 nan 0.000 0.474 177 S N 2.916 118.766 115.700 0.250 0.000 2.473 177 S HA 0.689 5.159 4.470 0.001 0.000 0.307 177 S C -0.841 174.041 174.600 0.471 0.000 1.094 177 S CA -0.411 57.985 58.200 0.327 0.000 1.070 177 S CB 1.093 64.476 63.200 0.305 0.000 1.019 177 S HN 0.825 nan 8.310 nan 0.000 0.480 178 T N 5.153 119.906 114.554 0.332 0.000 2.809 178 T HA 0.432 4.782 4.350 0.001 0.000 0.284 178 T C -0.935 173.735 174.700 -0.051 0.000 0.992 178 T CA -0.401 61.797 62.100 0.163 0.000 0.957 178 T CB 1.033 69.950 68.868 0.081 0.000 0.942 178 T HN 0.535 nan 8.240 nan 0.000 0.439 179 L N 4.162 125.126 121.223 -0.431 0.000 2.275 179 L HA 0.607 4.947 4.340 0.001 0.000 0.288 179 L C -0.265 176.378 176.870 -0.377 0.000 1.046 179 L CA 0.274 54.697 54.840 -0.694 0.000 0.805 179 L CB 0.970 42.122 42.059 -1.512 0.000 1.193 179 L HN 0.604 nan 8.230 nan 0.000 0.426 180 T N 6.523 120.937 114.554 -0.234 0.000 2.807 180 T HA 0.802 5.153 4.350 0.001 0.000 0.279 180 T C -0.951 173.680 174.700 -0.116 0.000 0.993 180 T CA -0.413 61.595 62.100 -0.154 0.000 0.970 180 T CB 1.280 70.088 68.868 -0.100 0.000 0.950 180 T HN 0.515 nan 8.240 nan 0.000 0.441 181 L N -0.398 120.762 121.223 -0.104 0.000 2.838 181 L HA 0.811 5.152 4.340 0.001 0.000 0.266 181 L C 0.115 176.954 176.870 -0.051 0.000 1.040 181 L CA -1.298 53.507 54.840 -0.059 0.000 0.906 181 L CB 0.737 42.778 42.059 -0.031 0.000 1.501 181 L HN 0.583 nan 8.230 nan 0.000 0.407 182 S N -0.615 115.072 115.700 -0.022 0.000 2.584 182 S HA 0.271 4.741 4.470 0.001 0.000 0.270 182 S C 0.902 175.509 174.600 0.011 0.000 1.346 182 S CA 0.224 58.417 58.200 -0.012 0.000 1.018 182 S CB 0.832 64.032 63.200 0.001 0.000 0.899 182 S HN 0.919 nan 8.310 nan 0.000 0.542 183 K N 1.342 121.750 120.400 0.012 0.000 2.009 183 K HA -0.181 4.139 4.320 0.001 0.000 0.210 183 K C 2.371 179.028 176.600 0.094 0.000 1.049 183 K CA 1.530 57.853 56.287 0.060 0.000 0.929 183 K CB -1.054 31.468 32.500 0.036 0.000 0.714 183 K HN 0.822 nan 8.250 nan 0.000 0.440 184 A N 1.772 124.623 122.820 0.052 0.000 1.903 184 A HA -0.259 4.061 4.320 0.001 0.000 0.219 184 A C 1.772 179.375 177.584 0.032 0.000 1.191 184 A CA 2.371 54.434 52.037 0.044 0.000 0.638 184 A CB -0.755 18.265 19.000 0.032 0.000 0.823 184 A HN 0.441 nan 8.150 nan 0.000 0.451 185 D N -2.098 118.309 120.400 0.011 0.000 2.117 185 D HA -0.135 4.505 4.640 0.001 0.000 0.198 185 D C 1.705 177.893 176.300 -0.185 0.000 0.982 185 D CA 1.501 55.449 54.000 -0.086 0.000 0.828 185 D CB -0.470 40.291 40.800 -0.064 0.000 0.967 185 D HN 0.596 nan 8.370 nan 0.000 0.464 186 Y N 1.743 121.971 120.300 -0.121 0.000 2.274 186 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 186 Y C 1.848 177.775 175.900 0.046 0.000 1.145 186 Y CA 1.327 59.415 58.100 -0.020 0.000 1.203 186 Y CB 0.180 38.611 38.460 -0.049 0.000 0.984 186 Y HN -0.128 nan 8.280 nan 0.000 0.533 187 E N 0.431 120.626 120.200 -0.008 0.000 2.285 187 E HA -0.107 4.243 4.350 0.001 0.000 0.194 187 E C 1.583 178.175 176.600 -0.013 0.000 0.997 187 E CA 1.194 57.569 56.400 -0.041 0.000 0.845 187 E CB -0.109 29.617 29.700 0.043 0.000 0.782 187 E HN 0.730 nan 8.360 nan 0.000 0.491 188 K N -0.325 120.097 120.400 0.037 0.000 2.374 188 K HA 0.137 4.457 4.320 0.001 0.000 0.196 188 K C 0.567 177.363 176.600 0.326 0.000 1.023 188 K CA 0.235 56.619 56.287 0.162 0.000 1.103 188 K CB 0.145 32.761 32.500 0.192 0.000 0.848 188 K HN 0.148 nan 8.250 nan 0.000 0.528 189 H N -0.387 118.656 119.070 -0.045 0.000 2.670 189 H HA 0.318 4.875 4.556 0.001 0.000 0.361 189 H C 0.008 175.265 175.328 -0.118 0.000 1.169 189 H CA -1.236 54.747 56.048 -0.109 0.000 1.198 189 H CB 2.512 32.165 29.762 -0.182 0.000 1.700 189 H HN -0.156 nan 8.280 nan 0.000 0.542 190 K N 0.622 121.004 120.400 -0.029 0.000 2.225 190 K HA 0.140 4.461 4.320 0.001 0.000 0.204 190 K C -0.133 176.422 176.600 -0.075 0.000 1.047 190 K CA 0.238 56.513 56.287 -0.020 0.000 0.970 190 K CB 0.710 33.199 32.500 -0.020 0.000 0.939 190 K HN 0.287 nan 8.250 nan 0.000 0.472 191 V N 2.092 121.862 119.914 -0.240 0.000 2.465 191 V HA 0.241 4.361 4.120 0.001 0.000 0.279 191 V C -1.028 174.704 176.094 -0.603 0.000 1.045 191 V CA -0.522 61.611 62.300 -0.280 0.000 0.938 191 V CB 0.699 32.415 31.823 -0.179 0.000 0.986 191 V HN 0.120 nan 8.190 nan 0.000 0.467 192 Y N 2.641 122.683 120.300 -0.429 0.000 2.326 192 Y HA 0.725 5.275 4.550 0.001 0.000 0.329 192 Y C 0.271 176.009 175.900 -0.270 0.000 0.973 192 Y CA -0.414 57.434 58.100 -0.420 0.000 1.162 192 Y CB 1.996 39.905 38.460 -0.919 0.000 1.147 192 Y HN 0.774 nan 8.280 nan 0.000 0.456 193 A N 1.941 124.811 122.820 0.083 0.000 2.365 193 A HA 0.691 5.011 4.320 0.001 0.000 0.318 193 A C -1.357 176.224 177.584 -0.005 0.000 1.091 193 A CA -0.709 51.346 52.037 0.030 0.000 0.763 193 A CB 1.122 20.102 19.000 -0.034 0.000 1.248 193 A HN 0.829 nan 8.150 nan 0.000 0.442 194 c N 1.711 120.193 118.600 -0.198 0.000 2.298 194 c HA 0.676 5.246 4.570 0.001 0.000 0.323 194 c C -0.095 173.803 174.090 -0.320 0.000 1.284 194 c CA -0.310 55.706 56.329 -0.521 0.000 1.577 194 c CB -0.223 41.934 42.510 -0.589 0.000 2.249 194 c HN 0.891 nan 8.230 nan 0.000 0.497 195 E N 4.811 124.826 120.200 -0.309 0.000 2.101 195 E HA 0.477 4.827 4.350 0.001 0.000 0.260 195 E C -1.041 175.435 176.600 -0.206 0.000 0.897 195 E CA -0.278 56.002 56.400 -0.201 0.000 0.744 195 E CB 1.112 30.730 29.700 -0.137 0.000 1.140 195 E HN 0.646 nan 8.360 nan 0.000 0.419 196 V N 3.790 123.590 119.914 -0.190 0.000 2.546 196 V HA 0.280 4.401 4.120 0.001 0.000 0.284 196 V C 0.219 176.231 176.094 -0.137 0.000 1.050 196 V CA -0.238 61.952 62.300 -0.184 0.000 0.981 196 V CB 1.658 33.369 31.823 -0.187 0.000 0.990 196 V HN 0.667 nan 8.190 nan 0.000 0.474 197 T N 4.520 118.990 114.554 -0.140 0.000 2.807 197 T HA 0.556 4.907 4.350 0.001 0.000 0.279 197 T C -0.862 173.778 174.700 -0.101 0.000 0.993 197 T CA -0.295 61.747 62.100 -0.096 0.000 0.970 197 T CB 0.884 69.700 68.868 -0.086 0.000 0.950 197 T HN 0.723 nan 8.240 nan 0.000 0.441 198 H N 1.056 120.058 119.070 -0.113 0.000 3.016 198 H HA 0.333 4.889 4.556 0.001 0.000 0.362 198 H C 0.654 175.951 175.328 -0.051 0.000 1.233 198 H CA -0.724 55.264 56.048 -0.099 0.000 1.124 198 H CB 2.081 31.766 29.762 -0.128 0.000 1.850 198 H HN 0.610 nan 8.280 nan 0.000 0.549 199 Q N 1.547 121.640 119.800 0.489 0.000 2.197 199 Q HA -0.102 4.239 4.340 0.001 0.000 0.207 199 Q C 1.302 177.323 176.000 0.036 0.000 0.984 199 Q CA 1.822 57.744 55.803 0.199 0.000 0.869 199 Q CB -0.092 28.772 28.738 0.209 0.000 0.906 199 Q HN 0.834 nan 8.270 nan 0.000 0.426 200 G N -0.657 108.070 108.800 -0.122 0.000 2.712 200 G HA2 0.043 4.003 3.960 0.001 0.000 0.212 200 G HA3 0.043 4.003 3.960 0.001 0.000 0.212 200 G C 0.167 175.027 174.900 -0.067 0.000 1.142 200 G CA -0.106 44.911 45.100 -0.138 0.000 0.789 200 G HN 0.047 nan 8.290 nan 0.000 0.535 201 L N 1.474 122.683 121.223 -0.025 0.000 2.275 201 L HA 0.322 4.663 4.340 0.001 0.000 0.288 201 L C 1.735 178.599 176.870 -0.009 0.000 1.046 201 L CA -0.409 54.422 54.840 -0.016 0.000 0.805 201 L CB 1.328 43.382 42.059 -0.008 0.000 1.193 201 L HN 0.141 nan 8.230 nan 0.000 0.426 202 S N 1.930 117.621 115.700 -0.016 0.000 2.368 202 S HA -0.019 4.451 4.470 0.001 0.000 0.224 202 S C 0.758 175.350 174.600 -0.014 0.000 1.029 202 S CA 0.821 59.013 58.200 -0.012 0.000 0.988 202 S CB 0.055 63.246 63.200 -0.014 0.000 0.838 202 S HN 0.742 nan 8.310 nan 0.000 0.462 203 S N 0.369 116.056 115.700 -0.021 0.000 2.627 203 S HA 0.734 5.205 4.470 0.001 0.000 0.283 203 S C -3.437 171.143 174.600 -0.034 0.000 1.127 203 S CA -1.653 56.532 58.200 -0.025 0.000 0.863 203 S CB 0.998 64.182 63.200 -0.026 0.000 1.121 203 S HN 0.140 nan 8.310 nan 0.000 0.479 204 P HA 0.229 nan 4.420 nan 0.000 0.264 204 P C -0.787 176.475 177.300 -0.065 0.000 1.193 204 P CA -0.302 62.764 63.100 -0.056 0.000 0.763 204 P CB 0.312 31.975 31.700 -0.062 0.000 0.810 205 V N 4.380 124.248 119.914 -0.077 0.000 2.583 205 V HA 0.231 4.351 4.120 0.001 0.000 0.287 205 V C 0.521 176.550 176.094 -0.107 0.000 1.051 205 V CA 0.519 62.765 62.300 -0.090 0.000 1.010 205 V CB 0.966 32.729 31.823 -0.099 0.000 0.988 205 V HN 0.568 nan 8.190 nan 0.000 0.478 206 T N 5.153 119.647 114.554 -0.100 0.000 2.890 206 T HA 0.454 4.804 4.350 0.001 0.000 0.295 206 T C -0.565 174.079 174.700 -0.093 0.000 0.993 206 T CA -0.779 61.259 62.100 -0.103 0.000 0.979 206 T CB 1.299 70.117 68.868 -0.082 0.000 0.967 206 T HN 0.461 nan 8.240 nan 0.000 0.441 207 K N 2.409 122.749 120.400 -0.100 0.000 2.244 207 K HA 0.757 5.077 4.320 0.001 0.000 0.260 207 K C -0.262 176.329 176.600 -0.015 0.000 0.951 207 K CA -0.498 55.748 56.287 -0.068 0.000 0.826 207 K CB 1.377 33.819 32.500 -0.097 0.000 1.108 207 K HN 0.721 nan 8.250 nan 0.000 0.433 208 S N 1.664 117.379 115.700 0.024 0.000 2.627 208 S HA 0.826 5.296 4.470 0.001 0.000 0.283 208 S C -1.080 173.611 174.600 0.152 0.000 1.127 208 S CA -0.970 57.257 58.200 0.044 0.000 0.863 208 S CB 0.827 64.010 63.200 -0.029 0.000 1.121 208 S HN 0.410 nan 8.310 nan 0.000 0.479 209 F N -0.548 119.498 119.950 0.159 0.000 2.576 209 F HA 0.724 5.251 4.527 0.001 0.000 0.313 209 F C -1.116 174.797 175.800 0.188 0.000 1.078 209 F CA -1.159 56.931 58.000 0.151 0.000 0.921 209 F CB 0.952 40.044 39.000 0.153 0.000 1.232 209 F HN 0.628 nan 8.300 nan 0.000 0.459 210 N N 2.956 121.854 118.700 0.330 0.000 2.437 210 N HA 0.316 5.057 4.740 0.001 0.000 0.259 210 N C -0.417 175.309 175.510 0.360 0.000 0.983 210 N CA -0.988 52.215 53.050 0.255 0.000 0.937 210 N CB 1.481 40.046 38.487 0.129 0.000 1.122 210 N HN 0.577 nan 8.380 nan 0.000 0.499 211 R N 0.000 120.736 120.500 0.393 0.000 2.786 211 R HA 0.000 4.340 4.340 0.001 0.000 0.208 211 R CA 0.000 56.251 56.100 0.251 0.000 0.921 211 R CB 0.000 30.352 30.300 0.086 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535