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 1rin_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTETVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 E N 1.456 121.693 120.200 0.062 0.000 2.304 2 E HA 0.596 4.947 4.350 0.002 0.000 0.277 2 E C -1.173 175.474 176.600 0.078 0.000 0.898 2 E CA -0.859 55.587 56.400 0.078 0.000 0.764 2 E CB 2.508 32.279 29.700 0.118 0.000 1.216 2 E HN 0.414 nan 8.360 nan 0.000 0.419 3 T N 1.536 116.135 114.554 0.074 0.000 2.876 3 T HA 0.535 4.886 4.350 0.002 0.000 0.289 3 T C -0.759 173.990 174.700 0.082 0.000 1.014 3 T CA -0.408 61.735 62.100 0.073 0.000 0.986 3 T CB 1.809 70.711 68.868 0.056 0.000 1.021 3 T HN 0.287 nan 8.240 nan 0.000 0.458 4 T N 2.435 117.041 114.554 0.088 0.000 2.893 4 T HA 0.775 5.127 4.350 0.002 0.000 0.293 4 T C -1.042 173.703 174.700 0.075 0.000 1.027 4 T CA -0.750 61.414 62.100 0.107 0.000 0.988 4 T CB 1.528 70.479 68.868 0.139 0.000 1.043 4 T HN 0.632 nan 8.240 nan 0.000 0.461 5 S N 1.823 117.575 115.700 0.087 0.000 2.547 5 S HA 0.875 5.346 4.470 0.002 0.000 0.270 5 S C -1.474 173.177 174.600 0.085 0.000 1.150 5 S CA -1.140 57.059 58.200 -0.002 0.000 0.850 5 S CB 1.430 64.618 63.200 -0.019 0.000 1.118 5 S HN 0.858 nan 8.310 nan 0.000 0.461 6 F N -0.289 119.576 119.950 -0.143 0.000 2.719 6 F HA 0.873 5.401 4.527 0.002 0.000 0.309 6 F C -2.224 173.513 175.800 -0.105 0.000 1.138 6 F CA -1.274 56.646 58.000 -0.133 0.000 0.943 6 F CB 1.021 39.862 39.000 -0.265 0.000 1.304 6 F HN 0.647 nan 8.300 nan 0.000 0.445 7 L N 3.224 124.509 121.223 0.104 0.000 2.470 7 L HA 0.770 5.111 4.340 0.002 0.000 0.268 7 L C -1.887 175.025 176.870 0.069 0.000 0.964 7 L CA -0.639 54.207 54.840 0.009 0.000 0.839 7 L CB 1.952 43.989 42.059 -0.037 0.000 1.276 7 L HN 0.701 nan 8.230 nan 0.000 0.403 8 I N 4.612 125.192 120.570 0.017 0.000 2.466 8 I HA 0.267 4.439 4.170 0.002 0.000 0.279 8 I C 0.961 176.927 176.117 -0.253 0.000 1.033 8 I CA -0.151 61.067 61.300 -0.137 0.000 1.123 8 I CB 1.850 39.697 38.000 -0.255 0.000 1.237 8 I HN 0.791 nan 8.210 nan 0.000 0.460 9 T N 1.209 115.663 114.554 -0.167 0.000 3.067 9 T HA 0.175 4.526 4.350 0.002 0.000 0.261 9 T C 0.697 175.305 174.700 -0.152 0.000 1.110 9 T CA 0.623 62.645 62.100 -0.129 0.000 1.113 9 T CB 0.103 68.934 68.868 -0.062 0.000 0.917 9 T HN 0.439 nan 8.240 nan 0.000 0.499 10 K N 0.294 120.567 120.400 -0.212 0.000 2.535 10 K HA 0.477 4.798 4.320 0.002 0.000 0.251 10 K C -1.632 174.855 176.600 -0.189 0.000 0.942 10 K CA -0.720 55.487 56.287 -0.133 0.000 0.798 10 K CB 1.809 34.297 32.500 -0.019 0.000 1.267 10 K HN 0.064 nan 8.250 nan 0.000 0.434 11 F N 1.150 121.142 119.950 0.071 0.000 2.389 11 F HA 0.217 4.746 4.527 0.003 0.000 0.337 11 F C 1.278 177.119 175.800 0.069 0.000 1.112 11 F CA 0.140 58.189 58.000 0.082 0.000 1.192 11 F CB 1.386 40.440 39.000 0.089 0.000 1.185 11 F HN 0.356 nan 8.300 nan 0.000 0.552 12 S N 2.743 118.603 115.700 0.267 0.000 2.681 12 S HA 0.481 4.952 4.470 0.002 0.000 0.299 12 S C -2.093 172.604 174.600 0.163 0.000 1.113 12 S CA -1.605 56.696 58.200 0.169 0.000 1.013 12 S CB 1.783 65.057 63.200 0.123 0.000 1.076 12 S HN 0.299 nan 8.310 nan 0.000 0.534 13 P HA 0.082 nan 4.420 nan 0.000 0.222 13 P C -0.379 176.981 177.300 0.101 0.000 1.147 13 P CA 1.047 64.204 63.100 0.095 0.000 0.790 13 P CB 0.064 31.807 31.700 0.072 0.000 0.780 14 D N -0.708 119.758 120.400 0.110 0.000 2.551 14 D HA 0.114 4.755 4.640 0.002 0.000 0.294 14 D C -0.421 175.963 176.300 0.140 0.000 1.201 14 D CA -0.294 53.773 54.000 0.113 0.000 0.941 14 D CB -0.370 40.476 40.800 0.076 0.000 0.995 14 D HN -0.234 nan 8.370 nan 0.000 0.502 15 Q N 1.354 121.283 119.800 0.214 0.000 2.835 15 Q HA 0.168 4.509 4.340 0.002 0.000 0.235 15 Q C 0.622 176.724 176.000 0.170 0.000 1.313 15 Q CA 0.105 56.045 55.803 0.228 0.000 1.053 15 Q CB 0.355 29.312 28.738 0.366 0.000 1.443 15 Q HN 0.351 nan 8.270 nan 0.000 0.576 16 Q N 0.506 120.361 119.800 0.091 0.000 2.482 16 Q HA -0.052 4.289 4.340 0.002 0.000 0.209 16 Q C 0.540 176.506 176.000 -0.058 0.000 0.961 16 Q CA 0.621 56.442 55.803 0.030 0.000 0.945 16 Q CB 0.321 29.071 28.738 0.020 0.000 1.012 16 Q HN 0.590 nan 8.270 nan 0.000 0.515 17 N N -0.062 118.590 118.700 -0.080 0.000 2.336 17 N HA 0.015 4.757 4.740 0.002 0.000 0.189 17 N C 0.075 175.388 175.510 -0.327 0.000 1.113 17 N CA 0.192 53.112 53.050 -0.216 0.000 0.858 17 N CB 0.243 38.630 38.487 -0.166 0.000 0.970 17 N HN 0.138 nan 8.380 nan 0.000 0.471 18 L N 0.489 121.553 121.223 -0.264 0.000 2.334 18 L HA 0.537 4.878 4.340 0.002 0.000 0.270 18 L C -0.121 176.431 176.870 -0.530 0.000 1.018 18 L CA -0.996 53.587 54.840 -0.429 0.000 0.811 18 L CB 1.823 43.537 42.059 -0.575 0.000 1.271 18 L HN -0.124 nan 8.230 nan 0.000 0.443 19 I N 1.432 121.674 120.570 -0.545 0.000 2.382 19 I HA 0.294 4.465 4.170 0.002 0.000 0.285 19 I C -0.860 174.993 176.117 -0.439 0.000 1.007 19 I CA -0.281 60.788 61.300 -0.386 0.000 1.142 19 I CB 1.171 39.033 38.000 -0.230 0.000 1.289 19 I HN 0.260 nan 8.210 nan 0.000 0.453 20 F N 4.644 124.584 119.950 -0.017 0.000 2.385 20 F HA 0.492 5.021 4.527 0.003 0.000 0.336 20 F C 0.454 176.255 175.800 0.001 0.000 1.100 20 F CA -0.331 57.669 58.000 0.000 0.000 1.116 20 F CB 0.979 39.993 39.000 0.023 0.000 1.166 20 F HN 0.367 nan 8.300 nan 0.000 0.511 21 Q N 0.953 120.867 119.800 0.190 0.000 2.397 21 Q HA 0.589 4.931 4.340 0.002 0.000 0.275 21 Q C 0.368 176.431 176.000 0.104 0.000 1.090 21 Q CA -0.523 55.344 55.803 0.106 0.000 0.809 21 Q CB 2.591 31.359 28.738 0.050 0.000 1.362 21 Q HN 0.908 nan 8.270 nan 0.000 0.431 22 G N 2.092 110.931 108.800 0.065 0.000 2.531 22 G HA2 -0.302 3.659 3.960 0.002 0.000 0.274 22 G HA3 -0.302 3.659 3.960 0.002 0.000 0.274 22 G C -0.160 174.781 174.900 0.068 0.000 1.159 22 G CA 0.374 45.506 45.100 0.053 0.000 0.969 22 G HN 0.707 nan 8.290 nan 0.000 0.554 23 D N 2.038 122.487 120.400 0.081 0.000 2.340 23 D HA 0.366 5.008 4.640 0.002 0.000 0.217 23 D C 1.395 177.803 176.300 0.180 0.000 1.081 23 D CA 0.864 54.923 54.000 0.100 0.000 0.842 23 D CB -0.286 40.568 40.800 0.090 0.000 0.934 23 D HN 0.758 nan 8.370 nan 0.000 0.511 24 G N 1.023 109.926 108.800 0.172 0.000 2.340 24 G HA2 0.304 4.265 3.960 0.002 0.000 0.245 24 G HA3 0.304 4.265 3.960 0.002 0.000 0.245 24 G C -0.495 174.438 174.900 0.055 0.000 1.294 24 G CA 0.159 45.376 45.100 0.194 0.000 0.896 24 G HN 0.163 nan 8.290 nan 0.000 0.522 25 Y N -0.967 119.140 120.300 -0.323 0.000 2.624 25 Y HA 0.691 5.242 4.550 0.002 0.000 0.334 25 Y C -0.242 175.369 175.900 -0.481 0.000 1.155 25 Y CA -1.447 56.187 58.100 -0.777 0.000 1.046 25 Y CB 0.520 38.699 38.460 -0.469 0.000 1.316 25 Y HN 0.680 nan 8.280 nan 0.000 0.457 26 T N -0.215 114.030 114.554 -0.515 0.000 2.867 26 T HA 0.650 5.001 4.350 0.002 0.000 0.282 26 T C -0.235 174.406 174.700 -0.097 0.000 1.000 26 T CA -0.367 61.601 62.100 -0.221 0.000 1.042 26 T CB 2.058 70.975 68.868 0.082 0.000 0.973 26 T HN 0.963 nan 8.240 nan 0.000 0.465 27 T N 0.304 114.806 114.554 -0.086 0.000 2.718 27 T HA 0.496 4.848 4.350 0.002 0.000 0.267 27 T C -0.831 173.908 174.700 0.065 0.000 0.957 27 T CA -0.946 61.168 62.100 0.023 0.000 1.025 27 T CB 0.579 69.449 68.868 0.003 0.000 1.355 27 T HN 0.627 nan 8.240 nan 0.000 0.572 28 K N 2.510 122.951 120.400 0.068 0.000 2.412 28 K HA 0.304 4.626 4.320 0.002 0.000 0.284 28 K C 0.682 177.330 176.600 0.080 0.000 1.046 28 K CA 0.147 56.478 56.287 0.074 0.000 0.999 28 K CB 0.083 32.618 32.500 0.058 0.000 0.941 28 K HN 0.578 nan 8.250 nan 0.000 0.474 29 E N 0.152 120.419 120.200 0.112 0.000 4.363 29 E HA -0.252 4.100 4.350 0.002 0.000 0.168 29 E C -0.485 176.240 176.600 0.207 0.000 1.142 29 E CA 1.553 58.033 56.400 0.132 0.000 2.522 29 E CB -1.070 28.682 29.700 0.087 0.000 1.706 29 E HN 0.679 nan 8.360 nan 0.000 0.510 30 K N 0.991 121.465 120.400 0.122 0.000 2.123 30 K HA 0.548 4.869 4.320 0.002 0.000 0.259 30 K C -0.086 176.445 176.600 -0.114 0.000 0.960 30 K CA -0.849 55.479 56.287 0.067 0.000 0.872 30 K CB 1.463 33.955 32.500 -0.013 0.000 1.079 30 K HN 0.023 nan 8.250 nan 0.000 0.440 31 L N 1.837 122.847 121.223 -0.355 0.000 2.255 31 L HA 0.245 4.587 4.340 0.002 0.000 0.289 31 L C -0.854 175.817 176.870 -0.331 0.000 1.046 31 L CA 0.384 54.907 54.840 -0.528 0.000 0.816 31 L CB 0.959 42.452 42.059 -0.943 0.000 1.197 31 L HN 0.488 nan 8.230 nan 0.000 0.427 32 T N 6.780 121.084 114.554 -0.418 0.000 2.743 32 T HA 0.353 4.704 4.350 0.002 0.000 0.293 32 T C 1.351 175.932 174.700 -0.199 0.000 0.945 32 T CA -0.217 61.672 62.100 -0.352 0.000 1.030 32 T CB 0.919 69.434 68.868 -0.589 0.000 0.912 32 T HN 0.596 nan 8.240 nan 0.000 0.483 33 L N 2.447 123.649 121.223 -0.036 0.000 2.269 33 L HA 0.212 4.554 4.340 0.002 0.000 0.200 33 L C 1.477 178.399 176.870 0.087 0.000 1.069 33 L CA 0.320 55.197 54.840 0.062 0.000 0.804 33 L CB 0.081 42.219 42.059 0.133 0.000 0.987 33 L HN 0.656 nan 8.230 nan 0.000 0.468 34 T N -2.139 112.466 114.554 0.084 0.000 2.886 34 T HA 0.415 4.766 4.350 0.002 0.000 0.292 34 T C -0.480 174.270 174.700 0.083 0.000 1.012 34 T CA -0.954 61.202 62.100 0.093 0.000 0.982 34 T CB 2.304 71.228 68.868 0.094 0.000 1.018 34 T HN -0.078 nan 8.240 nan 0.000 0.451 35 K N 1.266 121.724 120.400 0.096 0.000 2.140 35 K HA 0.590 4.912 4.320 0.002 0.000 0.237 35 K C 0.443 177.083 176.600 0.067 0.000 1.045 35 K CA -0.688 55.649 56.287 0.084 0.000 0.896 35 K CB 0.421 32.976 32.500 0.093 0.000 1.122 35 K HN 0.789 nan 8.250 nan 0.000 0.503 36 A N 1.536 124.391 122.820 0.058 0.000 3.004 36 A HA 0.328 4.649 4.320 0.002 0.000 0.286 36 A C -0.241 177.371 177.584 0.046 0.000 1.632 36 A CA -0.445 51.624 52.037 0.053 0.000 1.339 36 A CB -1.002 18.028 19.000 0.049 0.000 1.136 36 A HN 0.426 nan 8.150 nan 0.000 0.577 37 V N -1.194 118.747 119.914 0.045 0.000 3.130 37 V HA 0.586 4.707 4.120 0.002 0.000 0.310 37 V C -0.220 175.892 176.094 0.029 0.000 1.158 37 V CA -1.372 60.949 62.300 0.035 0.000 1.029 37 V CB 1.479 33.321 31.823 0.033 0.000 1.057 37 V HN 0.548 nan 8.190 nan 0.000 0.436 38 K N 1.563 121.976 120.400 0.021 0.000 2.295 38 K HA 0.242 4.563 4.320 0.002 0.000 0.270 38 K C 0.246 176.853 176.600 0.012 0.000 1.011 38 K CA 0.205 56.499 56.287 0.012 0.000 0.953 38 K CB 0.087 32.593 32.500 0.010 0.000 0.956 38 K HN 0.938 nan 8.250 nan 0.000 0.477 39 N N 1.740 120.442 118.700 0.004 0.000 2.678 39 N HA -0.206 4.536 4.740 0.002 0.000 0.268 39 N C -0.986 174.535 175.510 0.018 0.000 1.010 39 N CA 1.055 54.110 53.050 0.009 0.000 0.784 39 N CB -0.846 37.646 38.487 0.008 0.000 0.905 39 N HN 0.556 nan 8.380 nan 0.000 0.552 40 T N -0.781 113.789 114.554 0.026 0.000 2.907 40 T HA 0.676 5.028 4.350 0.002 0.000 0.292 40 T C -0.857 173.867 174.700 0.041 0.000 1.043 40 T CA -0.591 61.529 62.100 0.034 0.000 1.003 40 T CB 2.488 71.380 68.868 0.040 0.000 1.084 40 T HN 0.065 nan 8.240 nan 0.000 0.483 41 V N 1.906 121.844 119.914 0.041 0.000 2.841 41 V HA 0.967 5.089 4.120 0.002 0.000 0.310 41 V C -0.455 175.673 176.094 0.057 0.000 1.090 41 V CA -0.037 62.289 62.300 0.043 0.000 0.930 41 V CB 1.854 33.688 31.823 0.018 0.000 1.014 41 V HN 1.096 nan 8.190 nan 0.000 0.425 42 G N 5.628 114.470 108.800 0.071 0.000 2.740 42 G HA2 0.749 4.711 3.960 0.002 0.000 0.296 42 G HA3 0.749 4.711 3.960 0.002 0.000 0.296 42 G C -1.496 173.462 174.900 0.097 0.000 1.439 42 G CA -0.830 44.327 45.100 0.095 0.000 1.066 42 G HN 0.770 nan 8.290 nan 0.000 0.527 43 R N 0.264 120.831 120.500 0.112 0.000 2.725 43 R HA 0.813 5.155 4.340 0.002 0.000 0.277 43 R C -1.119 175.250 176.300 0.115 0.000 0.987 43 R CA -0.991 55.177 56.100 0.113 0.000 0.901 43 R CB 2.724 33.084 30.300 0.100 0.000 1.207 43 R HN 0.779 nan 8.270 nan 0.000 0.463 44 A N 2.942 125.784 122.820 0.037 0.000 2.427 44 A HA 0.664 4.985 4.320 0.002 0.000 0.298 44 A C -1.232 176.239 177.584 -0.188 0.000 1.036 44 A CA -0.650 51.322 52.037 -0.108 0.000 0.701 44 A CB 1.220 20.162 19.000 -0.096 0.000 1.250 44 A HN 0.543 nan 8.150 nan 0.000 0.412 45 L N 1.700 122.772 121.223 -0.250 0.000 2.362 45 L HA 0.432 4.774 4.340 0.002 0.000 0.271 45 L C -0.677 176.068 176.870 -0.208 0.000 1.002 45 L CA -0.903 53.803 54.840 -0.224 0.000 0.818 45 L CB 1.816 43.772 42.059 -0.172 0.000 1.298 45 L HN 0.771 nan 8.230 nan 0.000 0.420 46 Y N 1.201 121.329 120.300 -0.286 0.000 2.526 46 Y HA -0.034 4.518 4.550 0.002 0.000 0.330 46 Y C 1.581 177.318 175.900 -0.271 0.000 1.156 46 Y CA 0.004 57.898 58.100 -0.344 0.000 1.419 46 Y CB 1.303 39.526 38.460 -0.395 0.000 1.250 46 Y HN 0.772 nan 8.280 nan 0.000 0.540 47 S N 1.590 116.824 115.700 -0.778 0.000 2.419 47 S HA -0.125 4.347 4.470 0.002 0.000 0.235 47 S C 1.009 175.339 174.600 -0.450 0.000 1.019 47 S CA 0.829 58.707 58.200 -0.537 0.000 0.982 47 S CB -0.375 62.538 63.200 -0.479 0.000 0.789 47 S HN 0.523 nan 8.310 nan 0.000 0.490 48 S N 3.062 118.402 115.700 -0.600 0.000 2.513 48 S HA 0.498 4.970 4.470 0.002 0.000 0.276 48 S C -2.681 171.878 174.600 -0.067 0.000 1.254 48 S CA -1.754 56.293 58.200 -0.256 0.000 1.053 48 S CB 0.278 63.382 63.200 -0.159 0.000 0.958 48 S HN 0.139 nan 8.310 nan 0.000 0.491 49 P HA 0.196 nan 4.420 nan 0.000 0.268 49 P C -0.842 176.469 177.300 0.017 0.000 1.205 49 P CA -0.227 62.854 63.100 -0.032 0.000 0.771 49 P CB 0.273 31.937 31.700 -0.060 0.000 0.858 50 I N 2.235 122.822 120.570 0.029 0.000 2.377 50 I HA 0.176 4.347 4.170 0.002 0.000 0.293 50 I C 0.647 176.811 176.117 0.080 0.000 0.987 50 I CA -0.393 60.943 61.300 0.060 0.000 1.185 50 I CB 0.652 38.672 38.000 0.034 0.000 1.341 50 I HN 0.469 nan 8.210 nan 0.000 0.455 51 H N 5.208 124.272 119.070 -0.010 0.000 3.008 51 H HA 0.173 4.731 4.556 0.002 0.000 0.268 51 H C 0.794 176.124 175.328 0.003 0.000 1.323 51 H CA -0.334 55.693 56.048 -0.036 0.000 1.401 51 H CB 1.031 30.771 29.762 -0.036 0.000 1.556 51 H HN 0.551 nan 8.280 nan 0.000 0.502 52 I N 6.131 126.768 120.570 0.111 0.000 2.716 52 I HA -0.030 4.141 4.170 0.002 0.000 0.259 52 I C 0.004 176.233 176.117 0.188 0.000 1.172 52 I CA 0.420 61.797 61.300 0.130 0.000 1.478 52 I CB 0.143 38.222 38.000 0.131 0.000 1.104 52 I HN 0.549 nan 8.210 nan 0.000 0.439 53 W N -0.945 120.316 121.300 -0.065 0.000 3.025 53 W HA 0.514 5.175 4.660 0.002 0.000 0.343 53 W C -1.794 174.604 176.519 -0.202 0.000 1.246 53 W CA -1.166 56.114 57.345 -0.108 0.000 1.178 53 W CB 0.426 29.883 29.460 -0.004 0.000 1.463 53 W HN -0.168 nan 8.180 nan 0.000 0.578 54 D N 0.916 121.271 120.400 -0.075 0.000 2.646 54 D HA 0.278 4.920 4.640 0.002 0.000 0.245 54 D C 1.505 177.805 176.300 0.001 0.000 1.099 54 D CA -0.448 53.429 54.000 -0.206 0.000 0.849 54 D CB 1.855 42.573 40.800 -0.136 0.000 1.448 54 D HN 0.303 nan 8.370 nan 0.000 0.489 55 R N 3.553 123.982 120.500 -0.118 0.000 2.075 55 R HA -0.092 4.249 4.340 0.002 0.000 0.230 55 R C 1.076 177.438 176.300 0.104 0.000 1.140 55 R CA 1.478 57.613 56.100 0.058 0.000 0.928 55 R CB -1.148 29.146 30.300 -0.010 0.000 0.834 55 R HN 0.609 nan 8.270 nan 0.000 0.429 56 E N 0.518 120.753 120.200 0.058 0.000 2.118 56 E HA -0.139 4.212 4.350 0.002 0.000 0.195 56 E C 1.766 178.406 176.600 0.067 0.000 0.992 56 E CA 2.245 58.679 56.400 0.057 0.000 0.804 56 E CB -0.045 29.678 29.700 0.039 0.000 0.741 56 E HN 0.764 nan 8.360 nan 0.000 0.458 57 T N -3.557 111.041 114.554 0.073 0.000 3.044 57 T HA 0.209 4.561 4.350 0.002 0.000 0.255 57 T C 1.637 176.399 174.700 0.103 0.000 1.073 57 T CA 0.462 62.607 62.100 0.074 0.000 1.125 57 T CB 0.505 69.410 68.868 0.061 0.000 0.908 57 T HN 0.278 nan 8.240 nan 0.000 0.480 58 G N 1.758 110.656 108.800 0.163 0.000 2.155 58 G HA2 -0.264 3.697 3.960 0.002 0.000 0.257 58 G HA3 -0.264 3.697 3.960 0.002 0.000 0.257 58 G C -0.041 174.980 174.900 0.203 0.000 0.983 58 G CA -0.044 45.184 45.100 0.214 0.000 0.676 58 G HN 0.593 nan 8.290 nan 0.000 0.528 59 N N -0.422 118.378 118.700 0.167 0.000 2.492 59 N HA 0.485 5.226 4.740 0.002 0.000 0.260 59 N C 0.101 175.726 175.510 0.191 0.000 1.215 59 N CA 0.134 53.263 53.050 0.132 0.000 0.923 59 N CB 1.440 39.971 38.487 0.073 0.000 1.092 59 N HN 0.176 nan 8.380 nan 0.000 0.448 60 V N 0.942 120.964 119.914 0.180 0.000 2.823 60 V HA 0.693 4.815 4.120 0.002 0.000 0.312 60 V C -0.013 176.222 176.094 0.236 0.000 1.072 60 V CA -1.057 61.392 62.300 0.250 0.000 0.937 60 V CB 1.765 33.744 31.823 0.259 0.000 1.013 60 V HN 0.791 nan 8.190 nan 0.000 0.430 61 A N 3.546 126.529 122.820 0.272 0.000 2.322 61 A HA 0.597 4.919 4.320 0.002 0.000 0.269 61 A C -0.056 177.760 177.584 0.387 0.000 1.094 61 A CA -0.488 51.713 52.037 0.273 0.000 0.807 61 A CB 0.167 19.325 19.000 0.264 0.000 1.047 61 A HN 0.801 nan 8.150 nan 0.000 0.487 62 N N 0.723 119.587 118.700 0.273 0.000 2.438 62 N HA 0.637 5.378 4.740 0.002 0.000 0.282 62 N C -0.940 174.731 175.510 0.269 0.000 1.037 62 N CA 0.103 53.282 53.050 0.216 0.000 0.942 62 N CB 1.178 39.709 38.487 0.072 0.000 1.136 62 N HN 0.575 nan 8.380 nan 0.000 0.481 63 F N -0.751 119.320 119.950 0.203 0.000 2.629 63 F HA 0.820 5.349 4.527 0.002 0.000 0.316 63 F C -0.914 174.930 175.800 0.074 0.000 1.081 63 F CA -1.224 56.844 58.000 0.113 0.000 0.954 63 F CB 1.201 40.268 39.000 0.112 0.000 1.337 63 F HN 0.131 nan 8.300 nan 0.000 0.474 64 V N 0.547 120.625 119.914 0.274 0.000 2.851 64 V HA 0.743 4.864 4.120 0.002 0.000 0.307 64 V C -1.541 174.597 176.094 0.073 0.000 1.129 64 V CA 0.132 62.496 62.300 0.106 0.000 0.932 64 V CB 2.031 33.850 31.823 -0.007 0.000 1.024 64 V HN 1.290 nan 8.190 nan 0.000 0.426 65 T N 4.121 118.672 114.554 -0.004 0.000 2.909 65 T HA 0.794 5.145 4.350 0.002 0.000 0.299 65 T C -1.028 173.610 174.700 -0.104 0.000 1.073 65 T CA -0.190 61.859 62.100 -0.085 0.000 0.999 65 T CB 1.723 70.477 68.868 -0.190 0.000 1.098 65 T HN 0.926 nan 8.240 nan 0.000 0.477 66 S N 2.734 118.406 115.700 -0.045 0.000 2.547 66 S HA 0.874 5.345 4.470 0.002 0.000 0.281 66 S C -1.476 173.186 174.600 0.102 0.000 1.118 66 S CA -0.732 57.404 58.200 -0.107 0.000 0.947 66 S CB 0.931 64.067 63.200 -0.106 0.000 1.053 66 S HN 0.721 nan 8.310 nan 0.000 0.482 67 F N -1.391 118.566 119.950 0.011 0.000 2.654 67 F HA 0.738 5.267 4.527 0.002 0.000 0.308 67 F C -0.648 175.218 175.800 0.111 0.000 1.108 67 F CA -0.904 57.150 58.000 0.089 0.000 0.957 67 F CB 0.873 39.969 39.000 0.160 0.000 1.309 67 F HN 0.305 nan 8.300 nan 0.000 0.446 68 T N 3.350 118.098 114.554 0.323 0.000 2.767 68 T HA 0.658 5.009 4.350 0.002 0.000 0.284 68 T C -0.977 173.905 174.700 0.303 0.000 0.973 68 T CA -0.340 61.878 62.100 0.197 0.000 0.996 68 T CB 0.716 69.646 68.868 0.105 0.000 0.927 68 T HN 0.599 nan 8.240 nan 0.000 0.456 69 F N 0.915 120.849 119.950 -0.027 0.000 2.620 69 F HA 0.907 5.436 4.527 0.002 0.000 0.320 69 F C -1.471 174.254 175.800 -0.125 0.000 1.069 69 F CA -1.583 56.328 58.000 -0.148 0.000 0.953 69 F CB 1.007 39.717 39.000 -0.484 0.000 1.322 69 F HN 0.247 nan 8.300 nan 0.000 0.479 70 V N 3.213 123.090 119.914 -0.061 0.000 2.577 70 V HA 0.454 4.576 4.120 0.002 0.000 0.303 70 V C -0.292 175.815 176.094 0.022 0.000 1.042 70 V CA -0.710 61.541 62.300 -0.081 0.000 0.872 70 V CB 1.585 33.394 31.823 -0.024 0.000 0.998 70 V HN 0.745 nan 8.190 nan 0.000 0.423 71 I N 4.058 124.661 120.570 0.055 0.000 2.392 71 I HA 0.486 4.658 4.170 0.002 0.000 0.295 71 I C -0.216 175.941 176.117 0.067 0.000 0.985 71 I CA -0.448 60.925 61.300 0.121 0.000 1.221 71 I CB 1.691 39.831 38.000 0.233 0.000 1.366 71 I HN 0.518 nan 8.210 nan 0.000 0.467 72 N N 4.956 123.694 118.700 0.062 0.000 2.664 72 N HA 0.431 5.172 4.740 0.002 0.000 0.257 72 N C -1.059 174.478 175.510 0.045 0.000 1.108 72 N CA -0.254 52.819 53.050 0.039 0.000 0.822 72 N CB 1.955 40.461 38.487 0.032 0.000 1.199 72 N HN 0.675 nan 8.380 nan 0.000 0.529 73 A N 2.982 125.825 122.820 0.037 0.000 2.274 73 A HA 0.544 4.865 4.320 0.002 0.000 0.309 73 A C -1.424 176.182 177.584 0.037 0.000 1.226 73 A CA -1.181 50.882 52.037 0.044 0.000 0.853 73 A CB 0.856 19.880 19.000 0.040 0.000 1.146 73 A HN 0.345 nan 8.150 nan 0.000 0.518 74 P HA -0.079 nan 4.420 nan 0.000 0.218 74 P C 0.174 177.508 177.300 0.056 0.000 1.149 74 P CA 0.985 64.111 63.100 0.044 0.000 0.817 74 P CB 0.253 31.978 31.700 0.043 0.000 0.785 75 N N -0.626 118.117 118.700 0.070 0.000 2.501 75 N HA 0.065 4.806 4.740 0.002 0.000 0.245 75 N C 0.573 176.139 175.510 0.093 0.000 0.974 75 N CA -0.025 53.090 53.050 0.107 0.000 0.941 75 N CB 0.818 39.378 38.487 0.122 0.000 1.122 75 N HN -0.134 nan 8.380 nan 0.000 0.507 76 S N 2.785 118.526 115.700 0.068 0.000 2.595 76 S HA -0.057 4.414 4.470 0.002 0.000 0.235 76 S C 0.804 175.199 174.600 -0.342 0.000 0.974 76 S CA 0.562 58.691 58.200 -0.117 0.000 0.942 76 S CB -0.349 62.725 63.200 -0.209 0.000 0.766 76 S HN 0.621 nan 8.310 nan 0.000 0.536 77 Y N 0.965 121.277 120.300 0.021 0.000 2.498 77 Y HA 0.390 4.942 4.550 0.003 0.000 0.259 77 Y C 0.252 176.186 175.900 0.058 0.000 1.086 77 Y CA -0.551 57.564 58.100 0.025 0.000 1.287 77 Y CB 0.166 38.637 38.460 0.017 0.000 1.146 77 Y HN 0.239 nan 8.280 nan 0.000 0.523 78 N N 0.383 119.195 118.700 0.186 0.000 2.898 78 N HA 0.343 5.085 4.740 0.002 0.000 0.245 78 N C -1.546 174.061 175.510 0.160 0.000 1.185 78 N CA -0.009 53.153 53.050 0.185 0.000 0.879 78 N CB 1.304 39.891 38.487 0.167 0.000 1.157 78 N HN -0.220 nan 8.380 nan 0.000 0.503 79 V N 0.581 120.602 119.914 0.179 0.000 2.409 79 V HA 0.943 5.064 4.120 0.002 0.000 0.291 79 V C -0.042 176.209 176.094 0.262 0.000 1.020 79 V CA -0.771 61.626 62.300 0.162 0.000 0.848 79 V CB 0.987 32.865 31.823 0.091 0.000 0.990 79 V HN 0.555 nan 8.190 nan 0.000 0.430 80 A N 2.978 125.910 122.820 0.188 0.000 2.609 80 A HA 0.668 4.990 4.320 0.002 0.000 0.291 80 A C -0.011 177.635 177.584 0.104 0.000 1.096 80 A CA -0.394 51.735 52.037 0.153 0.000 0.684 80 A CB 1.786 20.701 19.000 -0.141 0.000 1.282 80 A HN 0.640 nan 8.150 nan 0.000 0.412 81 D N -0.400 120.068 120.400 0.113 0.000 2.379 81 D HA 0.393 5.034 4.640 0.002 0.000 0.218 81 D C 0.872 177.322 176.300 0.250 0.000 1.006 81 D CA 1.744 55.836 54.000 0.152 0.000 0.893 81 D CB 1.149 42.005 40.800 0.093 0.000 1.019 81 D HN 1.184 nan 8.370 nan 0.000 0.503 82 G N 0.248 109.207 108.800 0.264 0.000 2.340 82 G HA2 0.172 4.134 3.960 0.002 0.000 0.282 82 G HA3 0.172 4.134 3.960 0.002 0.000 0.282 82 G C -2.047 173.083 174.900 0.384 0.000 1.312 82 G CA -0.797 44.516 45.100 0.356 0.000 0.942 82 G HN 0.083 nan 8.290 nan 0.000 0.495 83 F N 0.983 121.064 119.950 0.217 0.000 2.578 83 F HA 0.804 5.332 4.527 0.002 0.000 0.311 83 F C 0.079 176.006 175.800 0.211 0.000 1.094 83 F CA 0.307 58.395 58.000 0.147 0.000 0.923 83 F CB 2.448 41.464 39.000 0.026 0.000 1.230 83 F HN 1.042 nan 8.300 nan 0.000 0.450 84 T N 2.064 116.345 114.554 -0.454 0.000 2.906 84 T HA 0.566 4.917 4.350 0.002 0.000 0.295 84 T C -1.408 173.023 174.700 -0.449 0.000 1.061 84 T CA -0.635 61.295 62.100 -0.284 0.000 1.000 84 T CB 1.743 70.578 68.868 -0.054 0.000 1.103 84 T HN 0.619 nan 8.240 nan 0.000 0.486 85 F N 3.706 123.503 119.950 -0.256 0.000 2.415 85 F HA 0.709 5.237 4.527 0.002 0.000 0.348 85 F C -1.246 174.517 175.800 -0.062 0.000 1.119 85 F CA -1.686 56.161 58.000 -0.256 0.000 1.069 85 F CB 0.676 39.643 39.000 -0.055 0.000 1.124 85 F HN 0.725 nan 8.300 nan 0.000 0.472 86 F N 4.698 124.114 119.950 -0.891 0.000 2.620 86 F HA 0.806 5.334 4.527 0.002 0.000 0.320 86 F C -1.827 173.487 175.800 -0.810 0.000 1.069 86 F CA -1.739 55.863 58.000 -0.664 0.000 0.953 86 F CB 1.214 39.957 39.000 -0.428 0.000 1.322 86 F HN 0.236 nan 8.300 nan 0.000 0.479 87 I N 2.260 122.672 120.570 -0.263 0.000 2.411 87 I HA 0.736 4.907 4.170 0.002 0.000 0.284 87 I C -0.384 175.742 176.117 0.015 0.000 1.012 87 I CA -0.539 60.637 61.300 -0.208 0.000 1.119 87 I CB 1.324 39.231 38.000 -0.156 0.000 1.261 87 I HN 1.002 nan 8.210 nan 0.000 0.448 88 A N 6.859 129.710 122.820 0.052 0.000 2.524 88 A HA 0.951 5.272 4.320 0.002 0.000 0.286 88 A C -2.785 174.806 177.584 0.012 0.000 1.203 88 A CA -1.506 50.562 52.037 0.053 0.000 0.736 88 A CB 0.806 19.867 19.000 0.101 0.000 1.322 88 A HN 0.401 nan 8.150 nan 0.000 0.424 89 P HA 0.241 nan 4.420 nan 0.000 0.270 89 P C 1.022 178.310 177.300 -0.021 0.000 1.223 89 P CA -0.358 62.736 63.100 -0.011 0.000 0.785 89 P CB 0.513 32.202 31.700 -0.019 0.000 0.923 90 V N 1.227 121.123 119.914 -0.030 0.000 2.324 90 V HA -0.261 3.861 4.120 0.002 0.000 0.250 90 V C 1.107 177.175 176.094 -0.044 0.000 1.060 90 V CA 2.582 64.856 62.300 -0.043 0.000 1.042 90 V CB -1.379 30.414 31.823 -0.050 0.000 0.650 90 V HN 0.728 nan 8.190 nan 0.000 0.450 91 D N -1.134 119.241 120.400 -0.042 0.000 2.352 91 D HA 0.012 4.654 4.640 0.002 0.000 0.236 91 D C 0.813 177.085 176.300 -0.047 0.000 1.148 91 D CA 0.132 54.105 54.000 -0.044 0.000 0.844 91 D CB -0.518 40.257 40.800 -0.042 0.000 0.933 91 D HN 0.289 nan 8.370 nan 0.000 0.507 92 T N 0.333 114.863 114.554 -0.041 0.000 2.871 92 T HA 0.085 4.437 4.350 0.002 0.000 0.296 92 T C -0.146 174.517 174.700 -0.061 0.000 0.998 92 T CA 0.039 62.106 62.100 -0.054 0.000 1.162 92 T CB 0.268 69.130 68.868 -0.009 0.000 0.947 92 T HN 0.115 nan 8.240 nan 0.000 0.536 93 K N 4.933 125.275 120.400 -0.096 0.000 2.340 93 K HA 0.532 4.854 4.320 0.002 0.000 0.244 93 K C -2.706 173.810 176.600 -0.140 0.000 0.973 93 K CA -2.293 53.939 56.287 -0.092 0.000 0.828 93 K CB 1.544 33.999 32.500 -0.075 0.000 1.226 93 K HN 0.304 nan 8.250 nan 0.000 0.437 94 P HA -0.042 nan 4.420 nan 0.000 0.265 94 P C -0.606 176.595 177.300 -0.165 0.000 1.193 94 P CA 0.137 63.145 63.100 -0.155 0.000 0.765 94 P CB 0.618 32.261 31.700 -0.093 0.000 0.823 95 Q N 0.841 120.513 119.800 -0.213 0.000 2.915 95 Q HA 0.310 4.652 4.340 0.002 0.000 0.186 95 Q C 0.097 176.009 176.000 -0.146 0.000 1.106 95 Q CA -0.202 55.483 55.803 -0.196 0.000 0.700 95 Q CB -0.544 28.037 28.738 -0.261 0.000 4.029 95 Q HN 0.297 nan 8.270 nan 0.000 0.362 96 T N 1.183 115.641 114.554 -0.161 0.000 2.901 96 T HA 0.359 4.711 4.350 0.002 0.000 0.301 96 T C 0.512 175.242 174.700 0.050 0.000 1.012 96 T CA 0.051 62.097 62.100 -0.091 0.000 1.135 96 T CB 0.606 69.322 68.868 -0.254 0.000 0.936 96 T HN 0.548 nan 8.240 nan 0.000 0.539 97 G N 1.196 110.040 108.800 0.073 0.000 2.514 97 G HA2 0.494 4.455 3.960 0.002 0.000 0.245 97 G HA3 0.494 4.455 3.960 0.002 0.000 0.245 97 G C 1.085 176.076 174.900 0.151 0.000 1.488 97 G CA -0.140 45.012 45.100 0.087 0.000 1.063 97 G HN 1.095 nan 8.290 nan 0.000 0.557 98 G N -0.365 108.489 108.800 0.089 0.000 2.702 98 G HA2 -0.147 3.815 3.960 0.002 0.000 0.342 98 G HA3 -0.147 3.815 3.960 0.002 0.000 0.342 98 G C 1.623 176.572 174.900 0.081 0.000 1.258 98 G CA 1.489 46.624 45.100 0.058 0.000 0.990 98 G HN 1.790 nan 8.290 nan 0.000 0.548 99 G N -1.362 107.489 108.800 0.084 0.000 2.559 99 G HA2 0.137 4.098 3.960 0.002 0.000 0.216 99 G HA3 0.137 4.098 3.960 0.002 0.000 0.216 99 G C 1.291 176.190 174.900 -0.003 0.000 1.126 99 G CA 1.427 46.602 45.100 0.125 0.000 0.778 99 G HN 0.628 nan 8.290 nan 0.000 0.543 100 Y N -0.234 120.136 120.300 0.116 0.000 2.461 100 Y HA 0.373 4.925 4.550 0.002 0.000 0.277 100 Y C 1.529 177.424 175.900 -0.009 0.000 1.182 100 Y CA -0.585 57.513 58.100 -0.003 0.000 1.276 100 Y CB 0.036 38.462 38.460 -0.056 0.000 1.087 100 Y HN -0.009 nan 8.280 nan 0.000 0.519 101 L N -0.643 120.654 121.223 0.123 0.000 4.555 101 L HA -0.384 3.957 4.340 0.002 0.000 0.431 101 L C 1.516 178.356 176.870 -0.049 0.000 1.136 101 L CA 0.889 55.761 54.840 0.055 0.000 0.972 101 L CB -1.990 40.108 42.059 0.065 0.000 1.999 101 L HN 0.522 nan 8.230 nan 0.000 0.900 102 G N -1.162 107.601 108.800 -0.061 0.000 2.162 102 G HA2 -0.291 3.670 3.960 0.002 0.000 0.260 102 G HA3 -0.291 3.670 3.960 0.002 0.000 0.260 102 G C 0.525 175.211 174.900 -0.358 0.000 0.976 102 G CA 0.718 45.723 45.100 -0.158 0.000 0.655 102 G HN 0.973 nan 8.290 nan 0.000 0.533 103 V N -4.698 114.930 119.914 -0.477 0.000 3.539 103 V HA 0.721 4.843 4.120 0.002 0.000 0.262 103 V C 0.737 176.222 176.094 -1.015 0.000 1.381 103 V CA 0.145 61.919 62.300 -0.877 0.000 1.060 103 V CB -0.186 30.904 31.823 -1.221 0.000 0.842 103 V HN 0.238 nan 8.190 nan 0.000 0.445 104 F N 1.066 120.909 119.950 -0.179 0.000 2.598 104 F HA 0.667 5.195 4.527 0.002 0.000 0.327 104 F C 1.019 176.652 175.800 -0.278 0.000 1.057 104 F CA -1.196 56.693 58.000 -0.186 0.000 0.957 104 F CB 1.393 40.312 39.000 -0.135 0.000 1.278 104 F HN -0.245 nan 8.300 nan 0.000 0.484 105 N N -0.604 118.002 118.700 -0.157 0.000 2.166 105 N HA 0.090 4.832 4.740 0.002 0.000 0.213 105 N C -0.554 174.579 175.510 -0.628 0.000 1.222 105 N CA 0.318 53.066 53.050 -0.504 0.000 0.900 105 N CB 0.976 39.282 38.487 -0.302 0.000 1.055 105 N HN 0.579 nan 8.380 nan 0.000 0.515 106 S N -1.440 114.092 115.700 -0.280 0.000 2.643 106 S HA 0.680 5.151 4.470 0.002 0.000 0.270 106 S C -0.053 174.527 174.600 -0.034 0.000 1.166 106 S CA -0.411 57.737 58.200 -0.086 0.000 0.815 106 S CB 1.574 64.738 63.200 -0.060 0.000 1.139 106 S HN -0.049 nan 8.310 nan 0.000 0.472 107 A N -0.256 122.570 122.820 0.010 0.000 2.308 107 A HA 0.407 4.728 4.320 0.002 0.000 0.217 107 A C 0.399 177.981 177.584 -0.004 0.000 1.216 107 A CA -0.024 51.986 52.037 -0.046 0.000 0.864 107 A CB -0.416 18.688 19.000 0.173 0.000 0.902 107 A HN 0.758 nan 8.150 nan 0.000 0.499 108 E N -0.626 119.581 120.200 0.011 0.000 2.249 108 E HA 0.295 4.646 4.350 0.002 0.000 0.280 108 E C -1.089 175.529 176.600 0.030 0.000 1.016 108 E CA -0.890 55.533 56.400 0.039 0.000 0.830 108 E CB 0.938 30.669 29.700 0.051 0.000 1.081 108 E HN 0.383 nan 8.360 nan 0.000 0.395 109 Y N 2.633 122.897 120.300 -0.060 0.000 2.805 109 Y HA -0.094 4.458 4.550 0.002 0.000 0.331 109 Y C -0.256 175.618 175.900 -0.043 0.000 1.241 109 Y CA 0.667 58.727 58.100 -0.067 0.000 1.546 109 Y CB 0.326 38.755 38.460 -0.052 0.000 1.248 109 Y HN 0.386 nan 8.280 nan 0.000 0.559 110 D N 5.792 126.040 120.400 -0.254 0.000 2.389 110 D HA 0.144 4.785 4.640 0.002 0.000 0.256 110 D C 0.558 176.755 176.300 -0.171 0.000 1.239 110 D CA -0.510 53.425 54.000 -0.109 0.000 0.925 110 D CB 0.929 41.673 40.800 -0.092 0.000 1.145 110 D HN 0.655 nan 8.370 nan 0.000 0.542 111 K N 1.389 121.788 120.400 -0.001 0.000 2.218 111 K HA -0.145 4.177 4.320 0.002 0.000 0.205 111 K C 1.242 177.838 176.600 -0.005 0.000 1.046 111 K CA 1.444 57.751 56.287 0.032 0.000 0.933 111 K CB 0.264 32.850 32.500 0.144 0.000 0.728 111 K HN 0.395 nan 8.250 nan 0.000 0.454 112 T N 0.222 114.769 114.554 -0.011 0.000 2.665 112 T HA -0.151 4.200 4.350 0.002 0.000 0.268 112 T C 1.678 176.361 174.700 -0.030 0.000 1.035 112 T CA 2.043 64.134 62.100 -0.015 0.000 1.151 112 T CB -0.427 68.427 68.868 -0.023 0.000 0.862 112 T HN 0.368 nan 8.240 nan 0.000 0.438 113 T N 1.107 115.632 114.554 -0.048 0.000 2.833 113 T HA -0.075 4.277 4.350 0.002 0.000 0.269 113 T C 0.915 175.590 174.700 -0.041 0.000 1.054 113 T CA 1.042 63.111 62.100 -0.051 0.000 1.135 113 T CB -0.363 68.497 68.868 -0.014 0.000 0.869 113 T HN 0.593 nan 8.240 nan 0.000 0.466 114 E N 0.671 120.855 120.200 -0.026 0.000 2.539 114 E HA -0.146 4.205 4.350 0.002 0.000 0.253 114 E C -0.777 175.829 176.600 0.010 0.000 1.145 114 E CA 0.325 56.726 56.400 0.002 0.000 0.738 114 E CB -1.860 27.852 29.700 0.020 0.000 1.308 114 E HN 0.409 nan 8.360 nan 0.000 0.409 115 T N 0.244 114.810 114.554 0.019 0.000 2.792 115 T HA 0.485 4.837 4.350 0.002 0.000 0.280 115 T C -0.094 174.692 174.700 0.143 0.000 0.990 115 T CA -0.624 61.495 62.100 0.032 0.000 0.960 115 T CB 2.127 70.916 68.868 -0.133 0.000 0.939 115 T HN -0.033 nan 8.240 nan 0.000 0.439 116 V N 2.776 122.759 119.914 0.115 0.000 2.398 116 V HA 0.800 4.921 4.120 0.002 0.000 0.286 116 V C 0.082 176.285 176.094 0.181 0.000 1.026 116 V CA -0.592 61.801 62.300 0.155 0.000 0.868 116 V CB 1.117 33.006 31.823 0.111 0.000 0.982 116 V HN 1.111 nan 8.190 nan 0.000 0.443 117 A N 4.564 127.535 122.820 0.251 0.000 2.401 117 A HA 0.866 5.188 4.320 0.002 0.000 0.310 117 A C -1.050 176.644 177.584 0.183 0.000 1.075 117 A CA -0.587 51.575 52.037 0.209 0.000 0.746 117 A CB 2.038 21.160 19.000 0.203 0.000 1.277 117 A HN 0.574 nan 8.150 nan 0.000 0.425 118 V N 2.892 122.910 119.914 0.173 0.000 2.328 118 V HA 0.331 4.453 4.120 0.002 0.000 0.278 118 V C 0.120 176.117 176.094 -0.163 0.000 1.021 118 V CA -0.300 62.022 62.300 0.036 0.000 0.838 118 V CB 0.915 32.814 31.823 0.127 0.000 0.999 118 V HN 1.013 nan 8.190 nan 0.000 0.447 119 E N 4.432 124.483 120.200 -0.248 0.000 2.248 119 E HA 0.614 4.965 4.350 0.002 0.000 0.272 119 E C -1.517 174.707 176.600 -0.627 0.000 1.008 119 E CA -0.696 55.550 56.400 -0.257 0.000 0.856 119 E CB 1.585 31.274 29.700 -0.018 0.000 1.120 119 E HN 0.416 nan 8.360 nan 0.000 0.397 120 F N 1.438 121.419 119.950 0.052 0.000 2.564 120 F HA 0.216 4.744 4.527 0.002 0.000 0.368 120 F C -0.394 175.554 175.800 0.248 0.000 1.127 120 F CA -0.964 57.036 58.000 -0.001 0.000 1.170 120 F CB 1.199 40.155 39.000 -0.073 0.000 1.397 120 F HN 0.430 nan 8.300 nan 0.000 0.493 121 D N 1.560 122.092 120.400 0.220 0.000 2.280 121 D HA 0.159 4.801 4.640 0.002 0.000 0.243 121 D C 0.990 177.457 176.300 0.278 0.000 1.129 121 D CA -0.001 54.096 54.000 0.163 0.000 0.848 121 D CB 1.574 42.282 40.800 -0.153 0.000 1.107 121 D HN 0.541 nan 8.370 nan 0.000 0.471 122 T N 0.832 115.598 114.554 0.354 0.000 3.069 122 T HA 0.201 4.552 4.350 0.002 0.000 0.252 122 T C 0.376 175.261 174.700 0.308 0.000 1.053 122 T CA -0.368 61.908 62.100 0.293 0.000 0.964 122 T CB -0.100 68.938 68.868 0.284 0.000 1.005 122 T HN 0.233 nan 8.240 nan 0.000 0.532 123 F N 1.966 122.018 119.950 0.171 0.000 2.539 123 F HA 0.551 5.079 4.527 0.001 0.000 0.318 123 F C -1.127 174.783 175.800 0.182 0.000 1.135 123 F CA -2.357 55.737 58.000 0.157 0.000 0.915 123 F CB 1.539 40.610 39.000 0.120 0.000 1.176 123 F HN 0.119 nan 8.300 nan 0.000 0.440 124 Y N 5.677 125.685 120.300 -0.487 0.000 2.436 124 Y HA 0.335 4.886 4.550 0.002 0.000 0.336 124 Y C -0.847 174.825 175.900 -0.379 0.000 1.049 124 Y CA -0.363 57.547 58.100 -0.317 0.000 1.294 124 Y CB 0.210 38.485 38.460 -0.307 0.000 1.179 124 Y HN 0.565 nan 8.280 nan 0.000 0.520 125 N N 5.298 123.509 118.700 -0.816 0.000 2.558 125 N HA 0.403 5.145 4.740 0.002 0.000 0.242 125 N C 0.648 175.321 175.510 -1.394 0.000 0.979 125 N CA 0.162 52.644 53.050 -0.948 0.000 0.931 125 N CB 1.595 39.443 38.487 -1.064 0.000 1.122 125 N HN 0.820 nan 8.380 nan 0.000 0.508 126 A N 2.310 124.416 122.820 -1.190 0.000 1.971 126 A HA -0.292 4.029 4.320 0.002 0.000 0.222 126 A C 2.169 179.444 177.584 -0.515 0.000 1.182 126 A CA 2.319 53.884 52.037 -0.786 0.000 0.649 126 A CB -0.716 18.106 19.000 -0.297 0.000 0.818 126 A HN 0.688 nan 8.150 nan 0.000 0.458 127 A N -1.923 120.529 122.820 -0.613 0.000 2.015 127 A HA 0.074 4.396 4.320 0.002 0.000 0.219 127 A C 1.674 179.175 177.584 -0.138 0.000 1.163 127 A CA 1.617 53.453 52.037 -0.335 0.000 0.646 127 A CB -0.601 18.249 19.000 -0.251 0.000 0.806 127 A HN 1.315 nan 8.150 nan 0.000 0.448 128 W N -2.714 118.527 121.300 -0.099 0.000 2.120 128 W HA 0.408 5.070 4.660 0.003 0.000 0.227 128 W C -0.920 175.567 176.519 -0.054 0.000 0.910 128 W CA -0.508 56.802 57.345 -0.058 0.000 1.111 128 W CB -0.002 29.429 29.460 -0.048 0.000 0.887 128 W HN -0.151 nan 8.180 nan 0.000 0.598 129 D N 3.208 123.455 120.400 -0.253 0.000 2.339 129 D HA 0.209 4.850 4.640 0.002 0.000 0.245 129 D C -2.161 174.187 176.300 0.081 0.000 1.115 129 D CA -1.445 52.546 54.000 -0.015 0.000 0.917 129 D CB 0.628 41.377 40.800 -0.084 0.000 1.192 129 D HN -0.261 nan 8.370 nan 0.000 0.428 130 P HA -0.048 nan 4.420 nan 0.000 0.261 130 P C 0.721 178.080 177.300 0.098 0.000 1.173 130 P CA 0.208 63.308 63.100 0.001 0.000 0.760 130 P CB 0.533 32.145 31.700 -0.146 0.000 0.783 131 S N 3.087 118.816 115.700 0.047 0.000 2.402 131 S HA -0.204 4.267 4.470 0.002 0.000 0.233 131 S C 1.457 175.982 174.600 -0.124 0.000 1.030 131 S CA 1.882 60.078 58.200 -0.007 0.000 1.003 131 S CB -0.893 62.305 63.200 -0.003 0.000 0.813 131 S HN 0.645 nan 8.310 nan 0.000 0.477 132 N N 0.702 119.342 118.700 -0.100 0.000 2.573 132 N HA -0.041 4.700 4.740 0.002 0.000 0.187 132 N C 0.589 175.974 175.510 -0.207 0.000 1.107 132 N CA 0.585 53.561 53.050 -0.123 0.000 0.918 132 N CB -0.598 37.856 38.487 -0.055 0.000 0.966 132 N HN 0.436 nan 8.380 nan 0.000 0.448 133 R N -1.574 118.714 120.500 -0.354 0.000 3.953 133 R HA -0.146 4.196 4.340 0.002 0.000 0.340 133 R C -1.079 175.136 176.300 -0.141 0.000 1.195 133 R CA 1.158 56.941 56.100 -0.528 0.000 0.929 133 R CB -1.959 27.922 30.300 -0.698 0.000 1.402 133 R HN 0.384 nan 8.270 nan 0.000 0.540 134 D N 0.652 121.048 120.400 -0.006 0.000 2.329 134 D HA 0.152 4.794 4.640 0.002 0.000 0.246 134 D C 0.554 177.009 176.300 0.258 0.000 1.111 134 D CA -0.241 53.811 54.000 0.086 0.000 0.941 134 D CB 0.604 41.461 40.800 0.095 0.000 1.169 134 D HN 0.053 nan 8.370 nan 0.000 0.441 135 R N 1.288 121.896 120.500 0.181 0.000 2.543 135 R HA 0.229 4.570 4.340 0.002 0.000 0.277 135 R C 0.231 176.795 176.300 0.439 0.000 1.074 135 R CA -0.141 56.098 56.100 0.231 0.000 1.076 135 R CB 0.555 30.826 30.300 -0.049 0.000 0.993 135 R HN 0.601 nan 8.270 nan 0.000 0.459 136 H N 0.362 119.749 119.070 0.528 0.000 3.037 136 H HA 0.365 4.922 4.556 0.002 0.000 0.355 136 H C -0.796 174.781 175.328 0.414 0.000 1.263 136 H CA -0.929 55.400 56.048 0.468 0.000 1.129 136 H CB 0.919 30.843 29.762 0.269 0.000 1.861 136 H HN 0.350 nan 8.280 nan 0.000 0.546 137 I N 0.769 121.508 120.570 0.282 0.000 2.499 137 I HA 0.547 4.719 4.170 0.002 0.000 0.296 137 I C 0.680 176.846 176.117 0.081 0.000 0.992 137 I CA -0.143 61.140 61.300 -0.029 0.000 1.297 137 I CB 1.721 39.684 38.000 -0.061 0.000 1.410 137 I HN 0.801 nan 8.210 nan 0.000 0.507 138 G N 5.451 114.224 108.800 -0.045 0.000 2.718 138 G HA2 0.652 4.613 3.960 0.002 0.000 0.295 138 G HA3 0.652 4.613 3.960 0.002 0.000 0.295 138 G C -1.324 173.573 174.900 -0.004 0.000 1.421 138 G CA -0.530 44.608 45.100 0.063 0.000 0.902 138 G HN 0.430 nan 8.290 nan 0.000 0.501 139 I N 1.672 122.263 120.570 0.035 0.000 2.330 139 I HA 0.264 4.436 4.170 0.002 0.000 0.289 139 I C -1.041 175.102 176.117 0.043 0.000 1.001 139 I CA -0.728 60.600 61.300 0.046 0.000 1.193 139 I CB 1.752 39.788 38.000 0.060 0.000 1.345 139 I HN 0.205 nan 8.210 nan 0.000 0.461 140 D N 6.716 127.148 120.400 0.053 0.000 2.349 140 D HA 0.331 4.972 4.640 0.002 0.000 0.232 140 D C -0.489 175.803 176.300 -0.013 0.000 1.071 140 D CA -0.158 53.824 54.000 -0.029 0.000 0.832 140 D CB 2.481 43.262 40.800 -0.032 0.000 1.086 140 D HN 0.040 nan 8.370 nan 0.000 0.504 141 V N 3.433 123.290 119.914 -0.095 0.000 2.304 141 V HA 0.218 4.339 4.120 0.002 0.000 0.278 141 V C 0.561 176.474 176.094 -0.301 0.000 1.018 141 V CA -0.808 61.453 62.300 -0.066 0.000 0.814 141 V CB 0.189 32.044 31.823 0.055 0.000 1.021 141 V HN 0.683 nan 8.190 nan 0.000 0.440 142 N N 2.068 120.581 118.700 -0.311 0.000 2.714 142 N HA -0.195 4.546 4.740 0.002 0.000 0.250 142 N C 0.074 175.195 175.510 -0.648 0.000 1.117 142 N CA 1.011 53.780 53.050 -0.469 0.000 0.719 142 N CB -0.343 37.618 38.487 -0.876 0.000 1.081 142 N HN 0.689 nan 8.380 nan 0.000 0.557 143 S N -0.864 114.261 115.700 -0.958 0.000 2.542 143 S HA 0.430 4.902 4.470 0.002 0.000 0.276 143 S C 0.063 173.978 174.600 -1.142 0.000 1.148 143 S CA -0.798 56.931 58.200 -0.786 0.000 0.886 143 S CB 1.427 64.403 63.200 -0.372 0.000 1.109 143 S HN 0.169 nan 8.310 nan 0.000 0.458 144 I N 3.261 123.355 120.570 -0.794 0.000 3.291 144 I HA 0.303 4.475 4.170 0.002 0.000 0.279 144 I C 0.852 176.649 176.117 -0.534 0.000 1.294 144 I CA 0.842 61.737 61.300 -0.675 0.000 1.428 144 I CB -0.349 37.238 38.000 -0.688 0.000 1.070 144 I HN 0.593 nan 8.210 nan 0.000 0.478 145 K N 1.204 121.388 120.400 -0.361 0.000 2.250 145 K HA 0.235 4.557 4.320 0.002 0.000 0.285 145 K C -0.014 176.547 176.600 -0.066 0.000 1.097 145 K CA -0.190 56.052 56.287 -0.075 0.000 0.913 145 K CB 0.288 32.808 32.500 0.033 0.000 1.179 145 K HN 0.168 nan 8.250 nan 0.000 0.462 146 S N 2.054 117.753 115.700 -0.003 0.000 2.558 146 S HA -0.075 4.396 4.470 0.002 0.000 0.288 146 S C 1.621 176.233 174.600 0.019 0.000 1.318 146 S CA -0.401 57.803 58.200 0.006 0.000 1.056 146 S CB 1.139 64.383 63.200 0.074 0.000 0.853 146 S HN 0.580 nan 8.310 nan 0.000 0.505 147 V N -1.016 118.909 119.914 0.019 0.000 2.809 147 V HA 0.146 4.268 4.120 0.002 0.000 0.256 147 V C 0.536 176.652 176.094 0.037 0.000 1.080 147 V CA 1.030 63.350 62.300 0.033 0.000 1.102 147 V CB -0.803 31.046 31.823 0.043 0.000 0.705 147 V HN 0.704 nan 8.190 nan 0.000 0.475 148 N N -0.222 118.504 118.700 0.043 0.000 2.446 148 N HA 0.553 5.294 4.740 0.002 0.000 0.272 148 N C -0.893 174.654 175.510 0.062 0.000 1.127 148 N CA 0.443 53.521 53.050 0.046 0.000 0.896 148 N CB 2.454 40.967 38.487 0.043 0.000 1.658 148 N HN 0.596 nan 8.380 nan 0.000 0.483 149 T N -1.340 113.253 114.554 0.065 0.000 2.883 149 T HA 0.775 5.126 4.350 0.002 0.000 0.296 149 T C -1.037 173.730 174.700 0.112 0.000 1.117 149 T CA -0.662 61.503 62.100 0.108 0.000 1.006 149 T CB 2.471 71.383 68.868 0.074 0.000 1.191 149 T HN 0.396 nan 8.240 nan 0.000 0.508 150 K N 0.727 121.231 120.400 0.172 0.000 2.513 150 K HA 0.603 4.924 4.320 0.002 0.000 0.251 150 K C -0.695 176.063 176.600 0.263 0.000 0.939 150 K CA -0.381 56.008 56.287 0.170 0.000 0.793 150 K CB 2.148 34.731 32.500 0.138 0.000 1.241 150 K HN 0.741 nan 8.250 nan 0.000 0.431 151 S N 2.835 118.673 115.700 0.231 0.000 2.549 151 S HA 0.224 4.696 4.470 0.002 0.000 0.286 151 S C -1.021 173.798 174.600 0.364 0.000 1.314 151 S CA -0.147 58.220 58.200 0.278 0.000 1.062 151 S CB -0.003 63.301 63.200 0.173 0.000 0.865 151 S HN 0.564 nan 8.310 nan 0.000 0.498 152 W N 3.926 125.332 121.300 0.177 0.000 2.957 152 W HA 0.546 5.208 4.660 0.003 0.000 0.336 152 W C -1.164 175.458 176.519 0.171 0.000 1.087 152 W CA -1.257 56.200 57.345 0.187 0.000 1.235 152 W CB 0.867 30.468 29.460 0.234 0.000 1.399 152 W HN 0.461 nan 8.180 nan 0.000 0.480 153 K N 6.273 126.619 120.400 -0.089 0.000 2.250 153 K HA 0.361 4.682 4.320 0.002 0.000 0.285 153 K C -0.698 175.583 176.600 -0.531 0.000 1.097 153 K CA -0.506 55.620 56.287 -0.268 0.000 0.913 153 K CB 0.263 32.717 32.500 -0.076 0.000 1.179 153 K HN 0.620 nan 8.250 nan 0.000 0.462 154 L N 4.115 124.839 121.223 -0.832 0.000 2.628 154 L HA -0.008 4.334 4.340 0.002 0.000 0.274 154 L C -0.532 176.125 176.870 -0.356 0.000 1.209 154 L CA 1.246 55.675 54.840 -0.684 0.000 0.930 154 L CB 0.146 41.859 42.059 -0.577 0.000 1.183 154 L HN 0.687 nan 8.230 nan 0.000 0.492 155 Q N 4.220 123.819 119.800 -0.334 0.000 2.465 155 Q HA 0.200 4.541 4.340 0.002 0.000 0.237 155 Q C -0.405 175.443 176.000 -0.253 0.000 1.051 155 Q CA -0.537 54.985 55.803 -0.469 0.000 0.874 155 Q CB 0.553 28.688 28.738 -1.005 0.000 1.207 155 Q HN 0.666 nan 8.270 nan 0.000 0.508 156 N N 0.948 119.541 118.700 -0.178 0.000 2.412 156 N HA 0.028 4.769 4.740 0.002 0.000 0.258 156 N C 1.032 176.496 175.510 -0.077 0.000 1.236 156 N CA 1.864 54.856 53.050 -0.097 0.000 0.882 156 N CB 0.495 38.923 38.487 -0.098 0.000 1.066 156 N HN 0.769 nan 8.380 nan 0.000 0.465 157 G N 1.706 110.483 108.800 -0.037 0.000 2.212 157 G HA2 -0.248 3.713 3.960 0.002 0.000 0.266 157 G HA3 -0.248 3.713 3.960 0.002 0.000 0.266 157 G C -0.096 174.784 174.900 -0.034 0.000 0.978 157 G CA 0.360 45.443 45.100 -0.029 0.000 0.632 157 G HN 0.618 nan 8.290 nan 0.000 0.537 158 E N 0.950 121.120 120.200 -0.050 0.000 2.318 158 E HA 0.446 4.797 4.350 0.002 0.000 0.265 158 E C 0.216 176.837 176.600 0.036 0.000 1.069 158 E CA -0.435 55.950 56.400 -0.026 0.000 0.893 158 E CB 0.773 30.395 29.700 -0.129 0.000 1.076 158 E HN 0.580 nan 8.360 nan 0.000 0.414 159 E N 0.451 120.677 120.200 0.043 0.000 2.229 159 E HA 0.420 4.771 4.350 0.002 0.000 0.283 159 E C -0.820 175.754 176.600 -0.042 0.000 1.030 159 E CA -0.460 55.925 56.400 -0.025 0.000 0.836 159 E CB 1.246 30.936 29.700 -0.016 0.000 1.068 159 E HN 0.401 nan 8.360 nan 0.000 0.401 160 A N 4.523 127.125 122.820 -0.363 0.000 2.276 160 A HA 0.294 4.616 4.320 0.002 0.000 0.316 160 A C -0.417 176.923 177.584 -0.407 0.000 1.229 160 A CA -0.700 50.952 52.037 -0.641 0.000 0.851 160 A CB 0.416 18.689 19.000 -1.211 0.000 1.165 160 A HN 0.703 nan 8.150 nan 0.000 0.513 161 N N 1.827 120.348 118.700 -0.298 0.000 2.437 161 N HA 0.425 5.167 4.740 0.002 0.000 0.259 161 N C -1.006 174.353 175.510 -0.252 0.000 0.983 161 N CA -0.347 52.583 53.050 -0.201 0.000 0.937 161 N CB 1.802 40.208 38.487 -0.134 0.000 1.122 161 N HN 0.371 nan 8.380 nan 0.000 0.499 162 V N 2.563 122.270 119.914 -0.345 0.000 2.630 162 V HA 0.477 4.599 4.120 0.002 0.000 0.305 162 V C 0.050 175.848 176.094 -0.492 0.000 1.046 162 V CA -0.639 61.373 62.300 -0.480 0.000 0.934 162 V CB 2.043 33.349 31.823 -0.863 0.000 1.003 162 V HN 0.281 nan 8.190 nan 0.000 0.451 163 V N 5.339 125.054 119.914 -0.331 0.000 2.569 163 V HA 0.524 4.646 4.120 0.002 0.000 0.301 163 V C -0.605 175.380 176.094 -0.182 0.000 1.044 163 V CA -0.325 61.825 62.300 -0.250 0.000 0.874 163 V CB 1.764 33.494 31.823 -0.155 0.000 1.002 163 V HN 0.674 nan 8.190 nan 0.000 0.424 164 I N 3.888 124.356 120.570 -0.170 0.000 2.406 164 I HA 0.844 5.016 4.170 0.002 0.000 0.290 164 I C 0.198 176.277 176.117 -0.064 0.000 0.999 164 I CA -0.472 60.781 61.300 -0.079 0.000 1.124 164 I CB 1.943 39.908 38.000 -0.059 0.000 1.289 164 I HN 0.726 nan 8.210 nan 0.000 0.441 165 A N 6.140 128.911 122.820 -0.081 0.000 2.435 165 A HA 0.796 5.117 4.320 0.002 0.000 0.304 165 A C -1.592 175.860 177.584 -0.220 0.000 1.064 165 A CA -0.407 51.538 52.037 -0.152 0.000 0.727 165 A CB 1.464 20.390 19.000 -0.122 0.000 1.284 165 A HN 0.580 nan 8.150 nan 0.000 0.415 166 F N 2.974 122.545 119.950 -0.632 0.000 2.539 166 F HA 0.447 4.976 4.527 0.002 0.000 0.328 166 F C -0.438 175.140 175.800 -0.371 0.000 1.148 166 F CA -0.679 56.959 58.000 -0.602 0.000 0.940 166 F CB 1.500 39.856 39.000 -1.073 0.000 1.194 166 F HN 0.574 nan 8.300 nan 0.000 0.438 167 N N 4.628 122.834 118.700 -0.823 0.000 2.414 167 N HA 0.310 5.051 4.740 0.002 0.000 0.256 167 N C 0.492 175.471 175.510 -0.885 0.000 1.029 167 N CA 0.459 53.138 53.050 -0.618 0.000 0.948 167 N CB 1.942 40.195 38.487 -0.389 0.000 1.102 167 N HN 0.845 nan 8.380 nan 0.000 0.496 168 A N 3.878 126.444 122.820 -0.424 0.000 2.014 168 A HA 0.013 4.334 4.320 0.002 0.000 0.218 168 A C 1.986 179.491 177.584 -0.132 0.000 1.163 168 A CA 1.556 53.498 52.037 -0.157 0.000 0.652 168 A CB -0.455 18.605 19.000 0.101 0.000 0.808 168 A HN 0.745 nan 8.150 nan 0.000 0.449 169 A N -0.799 121.937 122.820 -0.141 0.000 1.930 169 A HA -0.022 4.300 4.320 0.002 0.000 0.217 169 A C 2.151 179.667 177.584 -0.112 0.000 1.175 169 A CA 2.107 54.087 52.037 -0.094 0.000 0.627 169 A CB -0.770 18.182 19.000 -0.080 0.000 0.815 169 A HN 0.431 nan 8.150 nan 0.000 0.443 170 T N -1.090 113.357 114.554 -0.178 0.000 3.037 170 T HA 0.092 4.444 4.350 0.002 0.000 0.251 170 T C 0.566 175.154 174.700 -0.187 0.000 1.079 170 T CA 0.268 62.271 62.100 -0.162 0.000 1.067 170 T CB -0.052 68.718 68.868 -0.163 0.000 0.948 170 T HN 0.495 nan 8.240 nan 0.000 0.496 171 N N 0.861 119.374 118.700 -0.312 0.000 2.714 171 N HA -0.129 4.612 4.740 0.002 0.000 0.250 171 N C -0.672 174.698 175.510 -0.234 0.000 1.117 171 N CA 0.249 53.133 53.050 -0.276 0.000 0.719 171 N CB -1.529 36.970 38.487 0.019 0.000 1.081 171 N HN 0.301 nan 8.380 nan 0.000 0.557 172 V N 1.507 121.193 119.914 -0.379 0.000 2.383 172 V HA 0.327 4.449 4.120 0.002 0.000 0.275 172 V C 0.449 176.430 176.094 -0.188 0.000 1.036 172 V CA -0.689 61.492 62.300 -0.198 0.000 0.889 172 V CB 1.661 33.389 31.823 -0.159 0.000 0.985 172 V HN 0.151 nan 8.190 nan 0.000 0.459 173 L N 6.070 127.316 121.223 0.039 0.000 2.275 173 L HA 0.630 4.971 4.340 0.002 0.000 0.288 173 L C 0.186 177.078 176.870 0.036 0.000 1.046 173 L CA 0.757 55.669 54.840 0.121 0.000 0.805 173 L CB 1.523 43.726 42.059 0.239 0.000 1.193 173 L HN 0.713 nan 8.230 nan 0.000 0.426 174 T N 4.486 119.039 114.554 -0.002 0.000 2.829 174 T HA 0.677 5.028 4.350 0.002 0.000 0.280 174 T C -0.782 173.915 174.700 -0.006 0.000 0.999 174 T CA -0.466 61.626 62.100 -0.013 0.000 0.983 174 T CB 1.633 70.475 68.868 -0.044 0.000 0.968 174 T HN 0.323 nan 8.240 nan 0.000 0.446 175 V N 2.871 122.787 119.914 0.003 0.000 2.555 175 V HA 0.828 4.949 4.120 0.002 0.000 0.302 175 V C -0.154 175.938 176.094 -0.003 0.000 1.038 175 V CA -0.852 61.454 62.300 0.009 0.000 0.887 175 V CB 1.781 33.618 31.823 0.023 0.000 0.991 175 V HN 1.029 nan 8.190 nan 0.000 0.434 176 S N 5.125 120.811 115.700 -0.024 0.000 2.575 176 S HA 0.767 5.238 4.470 0.002 0.000 0.278 176 S C -1.315 173.249 174.600 -0.061 0.000 1.139 176 S CA -0.623 57.557 58.200 -0.032 0.000 0.954 176 S CB 1.684 64.856 63.200 -0.047 0.000 1.054 176 S HN 0.769 nan 8.310 nan 0.000 0.483 177 L N 3.178 124.368 121.223 -0.055 0.000 2.333 177 L HA 0.746 5.088 4.340 0.002 0.000 0.280 177 L C -1.003 175.773 176.870 -0.156 0.000 1.004 177 L CA -0.019 54.738 54.840 -0.139 0.000 0.820 177 L CB 1.986 43.946 42.059 -0.166 0.000 1.247 177 L HN 0.897 nan 8.230 nan 0.000 0.416 178 T N 3.404 117.830 114.554 -0.213 0.000 2.841 178 T HA 0.470 4.821 4.350 0.002 0.000 0.285 178 T C -1.089 173.495 174.700 -0.193 0.000 0.991 178 T CA -0.228 61.787 62.100 -0.142 0.000 0.966 178 T CB 0.759 69.581 68.868 -0.076 0.000 0.962 178 T HN 0.250 nan 8.240 nan 0.000 0.438 179 Y N 2.548 122.848 120.300 0.001 0.000 2.403 179 Y HA 0.504 5.055 4.550 0.002 0.000 0.323 179 Y C -1.413 174.478 175.900 -0.015 0.000 1.226 179 Y CA -2.070 56.021 58.100 -0.015 0.000 1.235 179 Y CB 0.168 38.632 38.460 0.008 0.000 1.248 179 Y HN 0.514 nan 8.280 nan 0.000 0.489 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.147 63.100 0.078 0.000 0.800 180 P CB 0.000 31.731 31.700 0.051 0.000 0.726