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 1vk0_1_C DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 2 A N 0.975 123.740 122.820 -0.092 0.000 2.425 2 A HA 0.774 5.094 4.320 0.001 0.000 0.249 2 A C 0.487 178.054 177.584 -0.027 0.000 1.084 2 A CA 0.373 52.333 52.037 -0.130 0.000 0.781 2 A CB -0.335 18.352 19.000 -0.521 0.000 1.019 2 A HN 1.951 nan 8.150 nan 0.000 0.490 3 S N 0.284 116.069 115.700 0.142 0.000 2.638 3 S HA 0.690 5.160 4.470 0.001 0.000 0.274 3 S C -0.957 173.887 174.600 0.408 0.000 1.157 3 S CA -0.633 57.725 58.200 0.263 0.000 0.826 3 S CB 0.688 63.983 63.200 0.158 0.000 1.139 3 S HN 0.420 nan 8.310 nan 0.000 0.474 4 F N 3.018 123.045 119.950 0.128 0.000 2.515 4 F HA 0.279 4.806 4.527 0.001 0.000 0.353 4 F C 0.900 176.736 175.800 0.059 0.000 1.213 4 F CA -1.211 56.858 58.000 0.115 0.000 1.194 4 F CB 0.291 39.353 39.000 0.104 0.000 1.488 4 F HN 0.690 nan 8.300 nan 0.000 0.619 5 D N 0.263 120.726 120.400 0.105 0.000 2.615 5 D HA 0.195 4.836 4.640 0.001 0.000 0.236 5 D C 0.816 177.113 176.300 -0.006 0.000 1.233 5 D CA -0.081 53.948 54.000 0.048 0.000 0.829 5 D CB 0.044 40.868 40.800 0.041 0.000 1.024 5 D HN 0.443 nan 8.370 nan 0.000 0.490 6 G N 0.687 109.478 108.800 -0.016 0.000 2.671 6 G HA2 0.517 4.477 3.960 0.001 0.000 0.275 6 G HA3 0.517 4.477 3.960 0.001 0.000 0.275 6 G C -2.445 172.409 174.900 -0.077 0.000 1.368 6 G CA -1.307 43.766 45.100 -0.045 0.000 1.044 6 G HN -0.001 nan 8.290 nan 0.000 0.543 7 P HA 0.163 nan 4.420 nan 0.000 0.269 7 P C -0.749 176.273 177.300 -0.462 0.000 1.211 7 P CA 0.281 63.166 63.100 -0.360 0.000 0.781 7 P CB 0.541 31.921 31.700 -0.533 0.000 0.877 8 K N 1.406 121.497 120.400 -0.515 0.000 2.270 8 K HA 0.562 4.882 4.320 0.001 0.000 0.255 8 K C -0.771 175.554 176.600 -0.458 0.000 0.936 8 K CA -0.421 55.680 56.287 -0.309 0.000 0.809 8 K CB 1.298 33.764 32.500 -0.056 0.000 1.131 8 K HN 0.294 nan 8.250 nan 0.000 0.427 9 F N 1.962 121.970 119.950 0.096 0.000 2.546 9 F HA 0.325 4.853 4.527 0.001 0.000 0.320 9 F C 0.480 176.135 175.800 -0.242 0.000 1.076 9 F CA -1.135 56.848 58.000 -0.029 0.000 0.928 9 F CB 1.255 40.217 39.000 -0.063 0.000 1.189 9 F HN 0.350 nan 8.300 nan 0.000 0.465 13 D N 2.532 122.939 120.400 0.011 0.000 2.363 13 D HA 0.319 4.960 4.640 0.001 0.000 0.226 13 D C 1.813 178.133 176.300 0.033 0.000 1.020 13 D CA 1.229 55.298 54.000 0.115 0.000 0.892 13 D CB -0.538 40.453 40.800 0.319 0.000 0.900 13 D HN 1.155 nan 8.370 nan 0.000 0.531 14 G N 0.030 108.777 108.800 -0.088 0.000 2.194 14 G HA2 -0.274 3.687 3.960 0.001 0.000 0.236 14 G HA3 -0.274 3.687 3.960 0.001 0.000 0.236 14 G C 0.446 175.313 174.900 -0.056 0.000 0.987 14 G CA 0.404 45.463 45.100 -0.070 0.000 0.635 14 G HN 0.764 nan 8.290 nan 0.000 0.520 15 S N -0.499 115.152 115.700 -0.081 0.000 2.634 15 S HA 0.736 5.206 4.470 0.001 0.000 0.261 15 S C -0.191 174.264 174.600 -0.242 0.000 1.271 15 S CA -0.300 57.899 58.200 -0.001 0.000 0.985 15 S CB 1.281 64.543 63.200 0.104 0.000 0.968 15 S HN 0.461 nan 8.310 nan 0.000 0.568 16 Y N -1.306 118.959 120.300 -0.059 0.000 2.562 16 Y HA 0.645 5.196 4.550 0.001 0.000 0.343 16 Y C -0.275 175.621 175.900 -0.008 0.000 1.025 16 Y CA -1.110 56.957 58.100 -0.055 0.000 1.082 16 Y CB 1.957 40.401 38.460 -0.026 0.000 1.264 16 Y HN 0.502 nan 8.280 nan 0.000 0.478 17 V N 2.531 122.540 119.914 0.158 0.000 2.487 17 V HA 0.400 4.521 4.120 0.001 0.000 0.298 17 V C -0.837 175.386 176.094 0.215 0.000 1.028 17 V CA -1.072 61.345 62.300 0.196 0.000 0.860 17 V CB 1.606 33.561 31.823 0.220 0.000 0.991 17 V HN 0.724 nan 8.190 nan 0.000 0.427 18 Q N 1.677 121.593 119.800 0.193 0.000 2.214 18 Q HA 0.735 5.075 4.340 0.001 0.000 0.251 18 Q C -0.455 175.753 176.000 0.347 0.000 0.936 18 Q CA -0.398 55.528 55.803 0.205 0.000 0.894 18 Q CB 1.902 30.744 28.738 0.173 0.000 1.252 18 Q HN 0.716 nan 8.270 nan 0.000 0.448 19 T N 0.916 115.673 114.554 0.339 0.000 2.916 19 T HA 0.605 4.955 4.350 0.001 0.000 0.305 19 T C -1.501 173.285 174.700 0.144 0.000 1.119 19 T CA -0.715 61.579 62.100 0.323 0.000 1.008 19 T CB 1.407 70.425 68.868 0.250 0.000 1.129 19 T HN 0.356 nan 8.240 nan 0.000 0.480 20 K N 1.304 121.664 120.400 -0.066 0.000 2.525 20 K HA 0.665 4.986 4.320 0.001 0.000 0.254 20 K C -1.472 174.976 176.600 -0.253 0.000 0.934 20 K CA -0.361 55.704 56.287 -0.369 0.000 0.802 20 K CB 1.895 33.757 32.500 -1.063 0.000 1.295 20 K HN 0.571 nan 8.250 nan 0.000 0.433 21 T N 4.132 118.561 114.554 -0.208 0.000 2.841 21 T HA 0.677 5.028 4.350 0.001 0.000 0.283 21 T C -1.035 173.552 174.700 -0.188 0.000 1.000 21 T CA -0.579 61.458 62.100 -0.106 0.000 0.977 21 T CB 0.604 69.442 68.868 -0.050 0.000 0.979 21 T HN 0.597 nan 8.240 nan 0.000 0.446 22 I N 0.897 121.369 120.570 -0.163 0.000 2.569 22 I HA 0.515 4.685 4.170 0.001 0.000 0.290 22 I C -1.398 174.657 176.117 -0.104 0.000 1.088 22 I CA -0.487 60.698 61.300 -0.191 0.000 1.047 22 I CB 1.994 39.794 38.000 -0.334 0.000 1.237 22 I HN 0.393 nan 8.210 nan 0.000 0.421 23 D N 7.069 127.421 120.400 -0.080 0.000 2.347 23 D HA 0.239 4.879 4.640 0.001 0.000 0.235 23 D C -0.429 175.839 176.300 -0.053 0.000 1.149 23 D CA -0.052 53.920 54.000 -0.046 0.000 0.850 23 D CB 2.161 42.943 40.800 -0.030 0.000 1.061 23 D HN 0.323 nan 8.370 nan 0.000 0.487 24 V N 2.510 122.393 119.914 -0.052 0.000 2.488 24 V HA 0.468 4.588 4.120 0.001 0.000 0.277 24 V C 1.041 177.132 176.094 -0.005 0.000 1.046 24 V CA -0.189 62.081 62.300 -0.050 0.000 0.986 24 V CB 1.395 33.168 31.823 -0.083 0.000 0.989 24 V HN 0.587 nan 8.190 nan 0.000 0.475 25 G N 2.357 111.156 108.800 -0.001 0.000 3.013 25 G HA2 0.452 4.412 3.960 0.001 0.000 0.278 25 G HA3 0.452 4.412 3.960 0.001 0.000 0.278 25 G C 0.874 175.781 174.900 0.012 0.000 1.353 25 G CA 0.222 45.335 45.100 0.023 0.000 1.043 25 G HN 0.751 nan 8.290 nan 0.000 0.523 26 S N -1.475 114.196 115.700 -0.048 0.000 2.469 26 S HA -0.096 4.374 4.470 0.001 0.000 0.238 26 S C 1.867 176.402 174.600 -0.109 0.000 0.998 26 S CA 1.873 59.963 58.200 -0.184 0.000 0.957 26 S CB 0.015 62.784 63.200 -0.719 0.000 0.764 26 S HN 0.611 nan 8.310 nan 0.000 0.514 27 S N 0.507 116.165 115.700 -0.070 0.000 2.539 27 S HA 0.229 4.700 4.470 0.001 0.000 0.221 27 S C 0.271 174.857 174.600 -0.022 0.000 0.987 27 S CA -0.389 57.783 58.200 -0.046 0.000 0.929 27 S CB -0.403 62.770 63.200 -0.045 0.000 0.832 27 S HN 0.568 nan 8.310 nan 0.000 0.492 28 T N 2.922 117.465 114.554 -0.019 0.000 2.934 28 T HA 0.093 4.444 4.350 0.001 0.000 0.306 28 T C -0.502 174.200 174.700 0.002 0.000 1.042 28 T CA 0.277 62.371 62.100 -0.010 0.000 1.145 28 T CB 0.602 69.454 68.868 -0.026 0.000 0.982 28 T HN 0.210 nan 8.240 nan 0.000 0.544 29 D N 2.317 122.732 120.400 0.026 0.000 2.427 29 D HA 0.246 4.886 4.640 0.001 0.000 0.226 29 D C 1.071 177.425 176.300 0.090 0.000 1.076 29 D CA -0.874 53.149 54.000 0.037 0.000 0.849 29 D CB 0.308 41.125 40.800 0.027 0.000 1.052 29 D HN 0.567 nan 8.370 nan 0.000 0.515 30 I N 0.885 121.491 120.570 0.059 0.000 3.603 30 I HA 0.049 4.219 4.170 0.001 0.000 0.297 30 I C 1.607 177.782 176.117 0.098 0.000 1.269 30 I CA -0.021 61.345 61.300 0.110 0.000 1.361 30 I CB -0.019 37.966 38.000 -0.024 0.000 1.063 30 I HN 0.183 nan 8.210 nan 0.000 0.448 31 S N 1.964 117.677 115.700 0.022 0.000 2.383 31 S HA -0.010 4.460 4.470 0.001 0.000 0.229 31 S C -0.301 174.268 174.600 -0.052 0.000 1.030 31 S CA 0.964 59.152 58.200 -0.019 0.000 1.002 31 S CB -2.112 61.082 63.200 -0.009 0.000 0.829 31 S HN 0.372 nan 8.310 nan 0.000 0.467 32 P HA -0.049 nan 4.420 nan 0.000 0.218 32 P C 0.760 177.884 177.300 -0.293 0.000 1.148 32 P CA 1.130 64.070 63.100 -0.267 0.000 0.822 32 P CB -0.212 31.205 31.700 -0.472 0.000 0.784 33 Y N -1.026 119.278 120.300 0.007 0.000 2.243 33 Y HA -0.014 4.536 4.550 0.001 0.000 0.293 33 Y C 2.361 178.288 175.900 0.045 0.000 1.124 33 Y CA 0.612 58.769 58.100 0.095 0.000 1.159 33 Y CB -1.366 37.060 38.460 -0.057 0.000 1.008 33 Y HN -0.201 nan 8.280 nan 0.000 0.527 34 L N -0.775 120.425 121.223 -0.037 0.000 2.042 34 L HA -0.271 4.069 4.340 0.001 0.000 0.210 34 L C 2.341 179.150 176.870 -0.102 0.000 1.076 34 L CA 1.601 56.210 54.840 -0.385 0.000 0.749 34 L CB -0.774 40.917 42.059 -0.614 0.000 0.893 34 L HN 0.161 nan 8.230 nan 0.000 0.432 35 S N 0.136 115.837 115.700 0.001 0.000 2.382 35 S HA -0.124 4.346 4.470 0.001 0.000 0.228 35 S C 1.988 176.629 174.600 0.069 0.000 1.027 35 S CA 1.171 59.412 58.200 0.069 0.000 0.991 35 S CB -0.308 62.914 63.200 0.037 0.000 0.823 35 S HN 0.288 nan 8.310 nan 0.000 0.469 36 L N 0.873 122.130 121.223 0.057 0.000 2.093 36 L HA -0.069 4.271 4.340 0.001 0.000 0.208 36 L C 2.176 179.033 176.870 -0.021 0.000 1.085 36 L CA 0.707 55.559 54.840 0.019 0.000 0.755 36 L CB -0.464 41.631 42.059 0.060 0.000 0.904 36 L HN 0.279 nan 8.230 nan 0.000 0.435 37 I N -0.094 120.506 120.570 0.050 0.000 2.202 37 I HA -0.273 3.897 4.170 0.001 0.000 0.242 37 I C 2.713 178.918 176.117 0.147 0.000 1.091 37 I CA 1.399 62.745 61.300 0.076 0.000 1.368 37 I CB -0.999 37.082 38.000 0.135 0.000 1.058 37 I HN 0.337 nan 8.210 nan 0.000 0.410 38 R N 1.026 121.676 120.500 0.249 0.000 2.083 38 R HA -0.237 4.104 4.340 0.001 0.000 0.237 38 R C 2.279 178.656 176.300 0.129 0.000 1.137 38 R CA 2.077 58.337 56.100 0.265 0.000 0.951 38 R CB -0.255 30.271 30.300 0.377 0.000 0.851 38 R HN 0.439 nan 8.270 nan 0.000 0.434 39 E N 0.085 120.338 120.200 0.087 0.000 2.051 39 E HA -0.250 4.100 4.350 0.001 0.000 0.192 39 E C 1.507 178.114 176.600 0.011 0.000 0.991 39 E CA 1.869 58.292 56.400 0.037 0.000 0.799 39 E CB -0.214 29.497 29.700 0.018 0.000 0.748 39 E HN 0.394 nan 8.360 nan 0.000 0.449 40 D N -0.266 120.129 120.400 -0.009 0.000 2.144 40 D HA -0.145 4.495 4.640 0.001 0.000 0.199 40 D C 2.030 178.332 176.300 0.003 0.000 0.984 40 D CA 1.402 55.388 54.000 -0.023 0.000 0.834 40 D CB -0.206 40.550 40.800 -0.074 0.000 0.955 40 D HN 0.125 nan 8.370 nan 0.000 0.465 41 S N -0.953 114.758 115.700 0.017 0.000 2.356 41 S HA -0.121 4.350 4.470 0.001 0.000 0.223 41 S C 2.077 176.681 174.600 0.006 0.000 1.032 41 S CA 1.078 59.285 58.200 0.011 0.000 1.005 41 S CB -0.404 62.794 63.200 -0.004 0.000 0.867 41 S HN 0.351 nan 8.310 nan 0.000 0.449 42 I N 0.956 121.529 120.570 0.005 0.000 2.202 42 I HA -0.149 4.022 4.170 0.001 0.000 0.242 42 I C 2.065 178.174 176.117 -0.012 0.000 1.091 42 I CA 1.144 62.436 61.300 -0.014 0.000 1.368 42 I CB -0.231 37.750 38.000 -0.031 0.000 1.058 42 I HN 0.317 nan 8.210 nan 0.000 0.410 43 L N -0.052 121.166 121.223 -0.007 0.000 2.209 43 L HA -0.035 4.306 4.340 0.001 0.000 0.207 43 L C 1.690 178.563 176.870 0.005 0.000 1.094 43 L CA 0.888 55.724 54.840 -0.006 0.000 0.790 43 L CB -0.375 41.680 42.059 -0.007 0.000 0.932 43 L HN 0.305 nan 8.230 nan 0.000 0.447 44 N N -0.750 117.957 118.700 0.012 0.000 2.317 44 N HA 0.071 4.811 4.740 0.001 0.000 0.199 44 N C 1.485 177.019 175.510 0.039 0.000 1.145 44 N CA 0.850 53.915 53.050 0.025 0.000 0.882 44 N CB 0.750 39.252 38.487 0.024 0.000 1.113 44 N HN 0.195 nan 8.380 nan 0.000 0.486 45 G N 0.283 109.106 108.800 0.038 0.000 3.453 45 G HA2 0.093 4.053 3.960 0.001 0.000 0.263 45 G HA3 0.093 4.053 3.960 0.001 0.000 0.263 45 G C -0.022 174.923 174.900 0.076 0.000 1.060 45 G CA -0.366 44.769 45.100 0.057 0.000 0.793 45 G HN 0.237 nan 8.290 nan 0.000 0.532 46 N N 0.193 118.930 118.700 0.061 0.000 2.708 46 N HA -0.233 4.508 4.740 0.001 0.000 0.249 46 N C 0.765 176.329 175.510 0.090 0.000 1.097 46 N CA 0.535 53.631 53.050 0.076 0.000 0.710 46 N CB -0.674 37.877 38.487 0.106 0.000 1.032 46 N HN 0.482 nan 8.380 nan 0.000 0.551 47 R N -3.450 117.071 120.500 0.036 0.000 3.776 47 R HA -0.197 4.143 4.340 0.001 0.000 0.312 47 R C -0.450 175.807 176.300 -0.072 0.000 1.181 47 R CA 0.860 56.953 56.100 -0.012 0.000 0.836 47 R CB -1.803 28.497 30.300 -0.000 0.000 1.324 47 R HN 0.461 nan 8.270 nan 0.000 0.501 48 A N 0.323 123.099 122.820 -0.073 0.000 2.305 48 A HA 0.674 4.994 4.320 0.001 0.000 0.322 48 A C -0.050 177.389 177.584 -0.241 0.000 1.187 48 A CA -0.407 51.467 52.037 -0.271 0.000 0.825 48 A CB 1.387 20.210 19.000 -0.295 0.000 1.164 48 A HN 0.025 nan 8.150 nan 0.000 0.498 49 V N 4.035 123.739 119.914 -0.351 0.000 2.407 49 V HA 0.279 4.400 4.120 0.001 0.000 0.291 49 V C -0.628 175.453 176.094 -0.022 0.000 1.018 49 V CA -0.361 61.836 62.300 -0.171 0.000 0.842 49 V CB 1.217 32.888 31.823 -0.253 0.000 0.996 49 V HN 0.778 nan 8.190 nan 0.000 0.426 50 I N 6.535 127.153 120.570 0.081 0.000 2.519 50 I HA 0.499 4.669 4.170 0.001 0.000 0.287 50 I C -0.142 176.193 176.117 0.364 0.000 1.047 50 I CA 0.244 61.638 61.300 0.158 0.000 1.381 50 I CB 0.729 38.777 38.000 0.080 0.000 1.417 50 I HN 0.622 nan 8.210 nan 0.000 0.540 51 F N 3.574 123.611 119.950 0.145 0.000 2.664 51 F HA 0.850 5.378 4.527 0.001 0.000 0.317 51 F C -1.215 174.644 175.800 0.098 0.000 1.108 51 F CA -1.119 56.996 58.000 0.192 0.000 0.957 51 F CB 1.518 40.724 39.000 0.344 0.000 1.365 51 F HN 0.365 nan 8.300 nan 0.000 0.475 52 D N 0.170 120.596 120.400 0.044 0.000 2.599 52 D HA 0.646 5.287 4.640 0.001 0.000 0.252 52 D C -1.647 174.551 176.300 -0.171 0.000 1.232 52 D CA -0.174 53.666 54.000 -0.267 0.000 0.819 52 D CB 2.685 43.325 40.800 -0.267 0.000 1.401 52 D HN 0.925 nan 8.370 nan 0.000 0.429 53 V N -0.854 118.776 119.914 -0.475 0.000 3.007 53 V HA 0.839 4.960 4.120 0.001 0.000 0.311 53 V C -1.680 173.967 176.094 -0.745 0.000 1.120 53 V CA -0.656 61.393 62.300 -0.418 0.000 0.980 53 V CB 1.775 33.416 31.823 -0.305 0.000 1.033 53 V HN 0.511 nan 8.190 nan 0.000 0.429 54 Y N 0.525 120.596 120.300 -0.382 0.000 2.457 54 Y HA 0.734 5.285 4.550 0.000 0.000 0.343 54 Y C -1.046 174.648 175.900 -0.343 0.000 0.994 54 Y CA -0.947 57.033 58.100 -0.199 0.000 1.031 54 Y CB 1.875 40.335 38.460 -0.000 0.000 1.246 54 Y HN 0.797 nan 8.280 nan 0.000 0.449 55 W N 2.294 123.731 121.300 0.229 0.000 2.632 55 W HA 0.375 5.035 4.660 0.001 0.000 0.328 55 W C -0.450 176.064 176.519 -0.009 0.000 1.044 55 W CA -0.617 56.821 57.345 0.155 0.000 1.225 55 W CB 1.357 30.980 29.460 0.270 0.000 1.396 55 W HN 0.376 nan 8.180 nan 0.000 0.499 56 D N 3.282 123.808 120.400 0.210 0.000 2.339 56 D HA 0.150 4.790 4.640 0.001 0.000 0.241 56 D C -0.157 176.028 176.300 -0.191 0.000 1.183 56 D CA -0.066 53.944 54.000 0.016 0.000 0.859 56 D CB 0.983 41.820 40.800 0.062 0.000 1.067 56 D HN 0.255 nan 8.370 nan 0.000 0.484 57 V N 1.838 121.445 119.914 -0.511 0.000 2.881 57 V HA 0.877 4.998 4.120 0.001 0.000 0.303 57 V C 0.477 176.158 176.094 -0.689 0.000 1.070 57 V CA -0.315 61.339 62.300 -1.077 0.000 1.074 57 V CB 1.287 32.334 31.823 -1.293 0.000 1.012 57 V HN 0.567 nan 8.190 nan 0.000 0.482 58 G N 2.429 110.818 108.800 -0.685 0.000 2.733 58 G HA2 0.650 4.610 3.960 0.001 0.000 0.297 58 G HA3 0.650 4.610 3.960 0.001 0.000 0.297 58 G C -1.413 173.292 174.900 -0.325 0.000 1.422 58 G CA -0.807 44.058 45.100 -0.390 0.000 0.942 58 G HN 0.686 nan 8.290 nan 0.000 0.510 67 K N 1.377 121.773 120.400 -0.006 0.000 2.211 67 K HA -0.003 4.317 4.320 0.001 0.000 0.203 67 K C 2.099 178.720 176.600 0.036 0.000 1.050 67 K CA 1.938 58.249 56.287 0.040 0.000 0.945 67 K CB -0.614 31.919 32.500 0.054 0.000 0.732 67 K HN 0.912 nan 8.250 nan 0.000 0.451 68 T N -1.627 112.869 114.554 -0.096 0.000 3.107 68 T HA 0.002 4.352 4.350 0.001 0.000 0.249 68 T C 1.801 176.417 174.700 -0.140 0.000 1.096 68 T CA 0.635 62.578 62.100 -0.262 0.000 1.012 68 T CB 0.002 68.528 68.868 -0.569 0.000 0.977 68 T HN 0.131 nan 8.240 nan 0.000 0.527 69 S N 1.005 116.670 115.700 -0.057 0.000 2.481 69 S HA 0.138 4.608 4.470 0.001 0.000 0.231 69 S C 2.136 176.745 174.600 0.014 0.000 0.996 69 S CA 0.537 58.705 58.200 -0.053 0.000 0.942 69 S CB -0.884 62.286 63.200 -0.049 0.000 0.768 69 S HN 0.578 nan 8.310 nan 0.000 0.520 70 G N -0.146 108.714 108.800 0.100 0.000 2.920 70 G HA2 0.166 4.126 3.960 0.001 0.000 0.208 70 G HA3 0.166 4.126 3.960 0.001 0.000 0.208 70 G C -0.153 174.854 174.900 0.177 0.000 1.159 70 G CA -0.644 44.524 45.100 0.112 0.000 0.784 70 G HN 0.443 nan 8.290 nan 0.000 0.535 71 W N 0.672 121.908 121.300 -0.106 0.000 2.190 71 W HA 0.608 5.268 4.660 0.001 0.000 0.330 71 W C 0.514 177.116 176.519 0.137 0.000 1.299 71 W CA -0.676 56.646 57.345 -0.040 0.000 1.215 71 W CB 0.972 30.287 29.460 -0.241 0.000 1.147 71 W HN -0.074 nan 8.180 nan 0.000 0.563 72 S N 3.079 119.108 115.700 0.549 0.000 2.547 72 S HA 0.507 4.977 4.470 0.001 0.000 0.281 72 S C -1.374 173.620 174.600 0.656 0.000 1.118 72 S CA -0.887 57.656 58.200 0.572 0.000 0.947 72 S CB 0.574 63.929 63.200 0.260 0.000 1.053 72 S HN 0.353 nan 8.310 nan 0.000 0.482 73 L N 5.139 126.691 121.223 0.549 0.000 2.410 73 L HA 0.415 4.755 4.340 0.001 0.000 0.273 73 L C 1.081 177.957 176.870 0.011 0.000 1.144 73 L CA 1.037 55.771 54.840 -0.177 0.000 0.863 73 L CB 0.955 42.726 42.059 -0.479 0.000 1.140 73 L HN 0.827 nan 8.230 nan 0.000 0.463 74 S N 0.885 116.558 115.700 -0.045 0.000 2.575 74 S HA 0.390 4.861 4.470 0.001 0.000 0.230 74 S C 0.420 175.020 174.600 -0.001 0.000 1.062 74 S CA 0.109 58.337 58.200 0.046 0.000 0.913 74 S CB 0.185 63.438 63.200 0.088 0.000 0.837 74 S HN 0.578 nan 8.310 nan 0.000 0.487 75 S N 0.051 115.726 115.700 -0.040 0.000 2.579 75 S HA 0.755 5.225 4.470 0.001 0.000 0.272 75 S C -1.468 173.076 174.600 -0.093 0.000 1.141 75 S CA -0.665 57.444 58.200 -0.151 0.000 0.843 75 S CB 2.163 65.146 63.200 -0.361 0.000 1.122 75 S HN 0.208 nan 8.310 nan 0.000 0.468 76 V N 1.756 121.510 119.914 -0.267 0.000 2.709 76 V HA 0.569 4.690 4.120 0.001 0.000 0.308 76 V C -0.531 175.412 176.094 -0.252 0.000 1.062 76 V CA -0.697 61.543 62.300 -0.100 0.000 0.901 76 V CB 2.018 33.832 31.823 -0.015 0.000 1.003 76 V HN 0.807 nan 8.190 nan 0.000 0.425 77 K N 4.591 125.010 120.400 0.032 0.000 2.221 77 K HA 0.774 5.095 4.320 0.001 0.000 0.258 77 K C -1.717 175.023 176.600 0.233 0.000 0.944 77 K CA -0.661 55.672 56.287 0.077 0.000 0.823 77 K CB 1.532 34.212 32.500 0.300 0.000 1.113 77 K HN 0.626 nan 8.250 nan 0.000 0.431 78 L N 2.874 124.224 121.223 0.212 0.000 2.343 78 L HA 0.384 4.724 4.340 0.001 0.000 0.278 78 L C -0.802 176.226 176.870 0.264 0.000 0.996 78 L CA -0.701 54.297 54.840 0.265 0.000 0.831 78 L CB 2.045 44.222 42.059 0.197 0.000 1.232 78 L HN 0.585 nan 8.230 nan 0.000 0.413 79 S N 0.885 116.736 115.700 0.251 0.000 2.503 79 S HA 0.817 5.288 4.470 0.001 0.000 0.301 79 S C -0.035 174.661 174.600 0.160 0.000 1.087 79 S CA -0.683 57.648 58.200 0.220 0.000 1.042 79 S CB 2.224 65.559 63.200 0.225 0.000 1.043 79 S HN 0.713 nan 8.310 nan 0.000 0.489 80 T N -0.745 113.893 114.554 0.139 0.000 2.773 80 T HA 0.540 4.891 4.350 0.001 0.000 0.278 80 T C 0.989 175.764 174.700 0.126 0.000 1.011 80 T CA -0.918 61.240 62.100 0.097 0.000 1.014 80 T CB 0.916 69.816 68.868 0.053 0.000 1.293 80 T HN 0.335 nan 8.240 nan 0.000 0.554 81 R N 0.997 121.561 120.500 0.107 0.000 2.189 81 R HA -0.193 4.147 4.340 0.001 0.000 0.252 81 R C 1.421 177.832 176.300 0.184 0.000 1.134 81 R CA 2.615 58.797 56.100 0.138 0.000 0.954 81 R CB -0.812 29.546 30.300 0.096 0.000 0.890 81 R HN 0.700 nan 8.270 nan 0.000 0.443 82 N N -1.687 117.084 118.700 0.118 0.000 2.257 82 N HA 0.192 4.932 4.740 0.001 0.000 0.200 82 N C -0.440 175.118 175.510 0.080 0.000 1.163 82 N CA 0.233 53.343 53.050 0.101 0.000 0.891 82 N CB 0.902 39.408 38.487 0.031 0.000 1.067 82 N HN 0.130 nan 8.380 nan 0.000 0.497 83 L N -0.174 121.078 121.223 0.049 0.000 2.309 83 L HA 0.616 4.956 4.340 0.001 0.000 0.261 83 L C -0.665 176.342 176.870 0.228 0.000 1.021 83 L CA -0.957 53.898 54.840 0.026 0.000 0.823 83 L CB 2.830 44.641 42.059 -0.413 0.000 1.366 83 L HN -0.134 nan 8.230 nan 0.000 0.423 84 C N 2.750 122.302 119.300 0.420 0.000 2.620 84 C HA 0.618 5.078 4.460 0.001 0.000 0.356 84 C C -1.199 174.092 174.990 0.502 0.000 1.082 84 C CA -0.492 58.778 59.018 0.420 0.000 1.293 84 C CB 0.778 28.731 27.740 0.355 0.000 1.836 84 C HN 0.677 nan 8.230 nan 0.000 0.453 85 L N 6.204 127.691 121.223 0.440 0.000 2.287 85 L HA 0.740 5.080 4.340 0.001 0.000 0.287 85 L C -1.184 175.778 176.870 0.154 0.000 1.022 85 L CA -0.160 54.820 54.840 0.234 0.000 0.814 85 L CB 0.985 43.188 42.059 0.241 0.000 1.217 85 L HN 0.677 nan 8.230 nan 0.000 0.420 86 F N 6.039 125.962 119.950 -0.045 0.000 2.427 86 F HA 0.592 5.119 4.527 0.001 0.000 0.348 86 F C -1.096 174.635 175.800 -0.114 0.000 1.125 86 F CA -0.580 57.392 58.000 -0.045 0.000 0.989 86 F CB 1.110 40.081 39.000 -0.047 0.000 1.165 86 F HN 0.325 nan 8.300 nan 0.000 0.442 87 L N 6.814 127.840 121.223 -0.328 0.000 2.287 87 L HA 0.562 4.903 4.340 0.001 0.000 0.287 87 L C -0.193 176.550 176.870 -0.212 0.000 1.022 87 L CA -0.783 53.927 54.840 -0.217 0.000 0.814 87 L CB 1.425 43.346 42.059 -0.230 0.000 1.217 87 L HN 0.480 nan 8.230 nan 0.000 0.420 88 R N 4.285 124.751 120.500 -0.057 0.000 2.312 88 R HA 0.636 4.976 4.340 0.001 0.000 0.311 88 R C -0.896 175.381 176.300 -0.038 0.000 1.004 88 R CA -0.660 55.431 56.100 -0.015 0.000 0.902 88 R CB 1.533 31.867 30.300 0.057 0.000 1.073 88 R HN 0.519 nan 8.270 nan 0.000 0.457 89 L N 4.299 125.510 121.223 -0.019 0.000 2.334 89 L HA 0.568 4.908 4.340 0.001 0.000 0.272 89 L C -1.849 175.085 176.870 0.107 0.000 1.020 89 L CA -2.193 52.653 54.840 0.010 0.000 0.812 89 L CB 1.471 43.529 42.059 -0.002 0.000 1.264 89 L HN 0.379 nan 8.230 nan 0.000 0.439 90 P HA 0.265 nan 4.420 nan 0.000 0.279 90 P C -1.517 175.939 177.300 0.260 0.000 1.276 90 P CA -0.686 62.526 63.100 0.187 0.000 0.801 90 P CB 1.432 33.252 31.700 0.201 0.000 1.127 91 K N 1.258 121.763 120.400 0.174 0.000 2.578 91 K HA 0.384 4.704 4.320 0.001 0.000 0.250 91 K C -2.180 174.468 176.600 0.081 0.000 0.955 91 K CA -1.535 54.829 56.287 0.128 0.000 0.825 91 K CB 1.162 33.724 32.500 0.102 0.000 1.151 91 K HN 0.417 nan 8.250 nan 0.000 0.432 92 P HA 0.292 nan 4.420 nan 0.000 0.277 92 P C -0.420 176.917 177.300 0.063 0.000 1.271 92 P CA -0.541 62.551 63.100 -0.013 0.000 0.795 92 P CB 0.435 32.078 31.700 -0.096 0.000 1.101 93 F N -0.054 119.861 119.950 -0.058 0.000 2.496 93 F HA 0.171 4.698 4.527 0.001 0.000 0.344 93 F C 1.616 177.270 175.800 -0.242 0.000 1.155 93 F CA -0.014 57.960 58.000 -0.045 0.000 1.302 93 F CB -0.298 38.752 39.000 0.084 0.000 1.159 93 F HN 0.236 nan 8.300 nan 0.000 0.595 94 H N 0.567 119.776 119.070 0.232 0.000 2.713 94 H HA 0.159 4.715 4.556 0.001 0.000 0.340 94 H C 0.427 175.802 175.328 0.079 0.000 1.271 94 H CA -0.581 55.541 56.048 0.124 0.000 1.306 94 H CB 1.037 30.843 29.762 0.074 0.000 1.839 94 H HN 0.398 nan 8.280 nan 0.000 0.627 95 D N -0.016 120.493 120.400 0.181 0.000 2.221 95 D HA -0.163 4.477 4.640 0.001 0.000 0.204 95 D C 1.518 177.848 176.300 0.049 0.000 0.982 95 D CA 1.278 55.324 54.000 0.076 0.000 0.857 95 D CB -0.318 40.517 40.800 0.058 0.000 0.934 95 D HN 0.653 nan 8.370 nan 0.000 0.475 96 N N -0.047 118.693 118.700 0.067 0.000 2.453 96 N HA -0.108 4.632 4.740 0.001 0.000 0.183 96 N C 1.617 177.130 175.510 0.004 0.000 1.041 96 N CA 0.367 53.434 53.050 0.028 0.000 0.900 96 N CB -0.274 38.225 38.487 0.020 0.000 0.961 96 N HN 0.170 nan 8.380 nan 0.000 0.443 97 L N -0.445 120.777 121.223 -0.001 0.000 2.478 97 L HA 0.087 4.427 4.340 0.001 0.000 0.223 97 L C 2.093 179.019 176.870 0.092 0.000 1.140 97 L CA 0.249 55.065 54.840 -0.041 0.000 0.842 97 L CB -0.102 41.810 42.059 -0.245 0.000 0.953 97 L HN 0.076 nan 8.230 nan 0.000 0.452 98 K N 0.525 120.938 120.400 0.022 0.000 2.144 98 K HA -0.244 4.076 4.320 0.001 0.000 0.209 98 K C 1.584 178.246 176.600 0.104 0.000 1.047 98 K CA 1.655 57.943 56.287 0.002 0.000 0.927 98 K CB -0.242 32.236 32.500 -0.035 0.000 0.716 98 K HN 0.262 nan 8.250 nan 0.000 0.454 99 D N -0.372 120.068 120.400 0.067 0.000 2.218 99 D HA -0.143 4.497 4.640 0.001 0.000 0.204 99 D C 1.748 178.102 176.300 0.089 0.000 0.976 99 D CA 0.703 54.741 54.000 0.064 0.000 0.853 99 D CB -0.060 40.750 40.800 0.017 0.000 0.939 99 D HN 0.091 nan 8.370 nan 0.000 0.481 100 L N -0.097 121.177 121.223 0.085 0.000 2.072 100 L HA -0.140 4.201 4.340 0.001 0.000 0.205 100 L C 2.002 178.974 176.870 0.169 0.000 1.079 100 L CA 1.434 56.297 54.840 0.037 0.000 0.752 100 L CB -0.754 41.276 42.059 -0.048 0.000 0.906 100 L HN -0.056 nan 8.230 nan 0.000 0.436 101 Y N 0.169 120.515 120.300 0.076 0.000 2.128 101 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 101 Y C 2.780 178.729 175.900 0.080 0.000 1.154 101 Y CA 1.979 60.141 58.100 0.103 0.000 1.149 101 Y CB -0.418 38.089 38.460 0.078 0.000 0.976 101 Y HN 0.149 nan 8.280 nan 0.000 0.505 102 R N -1.423 119.215 120.500 0.231 0.000 2.075 102 R HA -0.173 4.167 4.340 0.001 0.000 0.232 102 R C 2.187 178.543 176.300 0.093 0.000 1.126 102 R CA 1.614 57.787 56.100 0.122 0.000 0.963 102 R CB -0.762 29.591 30.300 0.088 0.000 0.858 102 R HN 0.316 nan 8.270 nan 0.000 0.435 103 F N 0.584 120.509 119.950 -0.042 0.000 2.102 103 F HA -0.140 4.388 4.527 0.001 0.000 0.298 103 F C 1.766 177.521 175.800 -0.075 0.000 1.105 103 F CA 1.392 59.345 58.000 -0.080 0.000 1.239 103 F CB -0.297 38.607 39.000 -0.160 0.000 0.991 103 F HN -0.118 nan 8.300 nan 0.000 0.474 104 F N -0.250 119.605 119.950 -0.159 0.000 2.451 104 F HA -0.094 4.433 4.527 0.001 0.000 0.299 104 F C 2.283 177.813 175.800 -0.449 0.000 1.101 104 F CA 0.518 58.114 58.000 -0.674 0.000 1.436 104 F CB -0.285 38.342 39.000 -0.622 0.000 1.074 104 F HN 0.068 nan 8.300 nan 0.000 0.553 105 A N -1.219 121.588 122.820 -0.022 0.000 2.218 105 A HA 0.041 4.361 4.320 0.001 0.000 0.209 105 A C 1.235 178.800 177.584 -0.032 0.000 1.168 105 A CA 0.158 52.185 52.037 -0.017 0.000 0.804 105 A CB -0.389 18.616 19.000 0.009 0.000 0.834 105 A HN 0.138 nan 8.150 nan 0.000 0.482 106 S N -0.093 115.568 115.700 -0.065 0.000 2.564 106 S HA 0.205 4.676 4.470 0.001 0.000 0.278 106 S C 0.819 175.371 174.600 -0.079 0.000 1.333 106 S CA -0.198 57.888 58.200 -0.189 0.000 1.048 106 S CB 0.448 63.422 63.200 -0.378 0.000 0.900 106 S HN 0.454 nan 8.310 nan 0.000 0.505 107 K N 3.906 124.254 120.400 -0.086 0.000 2.372 107 K HA 0.178 4.498 4.320 0.001 0.000 0.200 107 K C 1.004 177.702 176.600 0.163 0.000 1.022 107 K CA 0.086 56.396 56.287 0.039 0.000 1.125 107 K CB 0.129 32.666 32.500 0.062 0.000 0.855 107 K HN 0.673 nan 8.250 nan 0.000 0.524 108 F N 1.475 121.374 119.950 -0.085 0.000 2.234 108 F HA -0.116 4.411 4.527 0.000 0.000 0.299 108 F C 1.308 177.023 175.800 -0.142 0.000 1.087 108 F CA 0.004 57.947 58.000 -0.095 0.000 1.340 108 F CB 0.363 39.303 39.000 -0.098 0.000 1.031 108 F HN -0.135 nan 8.300 nan 0.000 0.500 109 V N -3.098 116.792 119.914 -0.040 0.000 3.102 109 V HA 0.505 4.626 4.120 0.001 0.000 0.312 109 V C -0.404 175.486 176.094 -0.340 0.000 1.135 109 V CA -0.772 61.383 62.300 -0.242 0.000 1.022 109 V CB 1.466 33.020 31.823 -0.449 0.000 1.056 109 V HN -0.216 nan 8.190 nan 0.000 0.436 110 T N 2.783 117.124 114.554 -0.355 0.000 2.799 110 T HA 0.620 4.970 4.350 0.001 0.000 0.286 110 T C -0.735 173.635 174.700 -0.550 0.000 0.973 110 T CA 0.249 62.140 62.100 -0.348 0.000 1.035 110 T CB 0.476 69.178 68.868 -0.277 0.000 0.932 110 T HN 0.471 nan 8.240 nan 0.000 0.469 111 F N 2.797 122.651 119.950 -0.159 0.000 2.390 111 F HA 0.370 4.897 4.527 0.000 0.000 0.361 111 F C 0.269 176.124 175.800 0.091 0.000 1.124 111 F CA -0.743 57.213 58.000 -0.074 0.000 1.149 111 F CB 0.594 39.438 39.000 -0.259 0.000 1.160 111 F HN 0.176 nan 8.300 nan 0.000 0.501 112 V N 3.739 123.748 119.914 0.159 0.000 2.350 112 V HA 0.756 4.876 4.120 0.001 0.000 0.276 112 V C 0.412 176.543 176.094 0.063 0.000 1.028 112 V CA -0.523 61.746 62.300 -0.051 0.000 0.860 112 V CB 0.940 32.507 31.823 -0.426 0.000 0.990 112 V HN 0.854 nan 8.190 nan 0.000 0.453 113 G N 3.198 111.960 108.800 -0.062 0.000 2.605 113 G HA2 0.704 4.664 3.960 0.001 0.000 0.296 113 G HA3 0.704 4.664 3.960 0.001 0.000 0.296 113 G C -1.523 173.235 174.900 -0.236 0.000 1.304 113 G CA -0.639 44.199 45.100 -0.436 0.000 0.941 113 G HN 0.485 nan 8.290 nan 0.000 0.475 114 V N 1.409 121.161 119.914 -0.271 0.000 2.495 114 V HA 0.365 4.486 4.120 0.001 0.000 0.298 114 V C -0.347 175.654 176.094 -0.156 0.000 1.031 114 V CA -0.650 61.552 62.300 -0.163 0.000 0.871 114 V CB 1.505 33.252 31.823 -0.126 0.000 0.988 114 V HN 0.819 nan 8.190 nan 0.000 0.432 115 Q N 3.245 122.981 119.800 -0.107 0.000 2.437 115 Q HA -0.218 4.122 4.340 0.001 0.000 0.354 115 Q C 0.442 176.395 176.000 -0.078 0.000 1.402 115 Q CA 1.129 56.886 55.803 -0.077 0.000 1.020 115 Q CB -1.140 27.565 28.738 -0.054 0.000 1.220 115 Q HN 0.994 nan 8.270 nan 0.000 0.368 116 I N -3.848 116.677 120.570 -0.075 0.000 3.941 116 I HA 0.163 4.333 4.170 0.001 0.000 0.335 116 I C 1.576 177.694 176.117 0.001 0.000 1.402 116 I CA -0.115 61.159 61.300 -0.043 0.000 1.112 116 I CB 0.204 38.175 38.000 -0.048 0.000 1.043 116 I HN 0.149 nan 8.210 nan 0.000 0.395 117 E N 2.087 122.276 120.200 -0.018 0.000 2.028 117 E HA -0.206 4.145 4.350 0.001 0.000 0.191 117 E C 1.697 178.271 176.600 -0.042 0.000 0.988 117 E CA 1.505 57.893 56.400 -0.021 0.000 0.799 117 E CB 0.184 29.869 29.700 -0.025 0.000 0.755 117 E HN 0.510 nan 8.360 nan 0.000 0.447 118 E N 0.935 121.095 120.200 -0.067 0.000 2.106 118 E HA -0.178 4.172 4.350 0.001 0.000 0.192 118 E C 1.828 178.355 176.600 -0.122 0.000 0.984 118 E CA 0.871 57.190 56.400 -0.136 0.000 0.806 118 E CB -0.271 29.313 29.700 -0.192 0.000 0.750 118 E HN 0.380 nan 8.360 nan 0.000 0.458 119 D N 1.085 121.487 120.400 0.002 0.000 2.116 119 D HA -0.158 4.483 4.640 0.001 0.000 0.193 119 D C 2.249 178.639 176.300 0.150 0.000 0.998 119 D CA 0.848 54.960 54.000 0.187 0.000 0.836 119 D CB -0.286 40.659 40.800 0.242 0.000 0.951 119 D HN 0.177 nan 8.370 nan 0.000 0.449 120 L N 0.813 122.074 121.223 0.063 0.000 2.046 120 L HA -0.179 4.162 4.340 0.001 0.000 0.208 120 L C 2.092 178.956 176.870 -0.010 0.000 1.077 120 L CA 0.979 55.833 54.840 0.023 0.000 0.747 120 L CB -0.328 41.734 42.059 0.005 0.000 0.896 120 L HN -0.094 nan 8.230 nan 0.000 0.432 121 D N 0.188 120.558 120.400 -0.051 0.000 2.117 121 D HA -0.145 4.495 4.640 0.001 0.000 0.197 121 D C 2.402 178.627 176.300 -0.125 0.000 0.987 121 D CA 1.181 55.125 54.000 -0.093 0.000 0.829 121 D CB -0.172 40.548 40.800 -0.134 0.000 0.961 121 D HN 0.244 nan 8.370 nan 0.000 0.460 122 L N 0.166 121.273 121.223 -0.194 0.000 2.046 122 L HA -0.136 4.205 4.340 0.001 0.000 0.208 122 L C 2.579 179.474 176.870 0.041 0.000 1.077 122 L CA 0.651 55.305 54.840 -0.310 0.000 0.747 122 L CB -0.373 41.146 42.059 -0.901 0.000 0.896 122 L HN 0.036 nan 8.230 nan 0.000 0.432 123 L N -0.537 120.845 121.223 0.265 0.000 2.046 123 L HA -0.236 4.105 4.340 0.001 0.000 0.208 123 L C 2.842 179.801 176.870 0.149 0.000 1.077 123 L CA 1.322 56.358 54.840 0.327 0.000 0.747 123 L CB -0.444 41.692 42.059 0.127 0.000 0.896 123 L HN 0.241 nan 8.230 nan 0.000 0.432 124 R N 0.344 120.873 120.500 0.049 0.000 2.062 124 R HA -0.171 4.170 4.340 0.001 0.000 0.231 124 R C 2.163 178.475 176.300 0.020 0.000 1.136 124 R CA 1.653 57.769 56.100 0.025 0.000 0.948 124 R CB -0.046 30.250 30.300 -0.007 0.000 0.845 124 R HN 0.315 nan 8.270 nan 0.000 0.430 125 E N -0.456 119.729 120.200 -0.026 0.000 2.107 125 E HA -0.092 4.258 4.350 0.001 0.000 0.191 125 E C 1.471 178.023 176.600 -0.080 0.000 0.982 125 E CA 1.178 57.542 56.400 -0.060 0.000 0.809 125 E CB 0.125 29.761 29.700 -0.106 0.000 0.756 125 E HN 0.375 nan 8.360 nan 0.000 0.459 126 N N -0.712 117.924 118.700 -0.106 0.000 2.409 126 N HA -0.005 4.735 4.740 0.001 0.000 0.174 126 N C 0.933 176.203 175.510 -0.400 0.000 1.037 126 N CA 0.827 53.723 53.050 -0.257 0.000 0.898 126 N CB 0.376 38.672 38.487 -0.319 0.000 1.010 126 N HN 0.219 nan 8.380 nan 0.000 0.445 127 H N -1.607 117.507 119.070 0.073 0.000 3.360 127 H HA 0.292 4.848 4.556 0.001 0.000 0.262 127 H C 0.708 176.183 175.328 0.245 0.000 1.149 127 H CA 0.554 56.672 56.048 0.118 0.000 1.181 127 H CB 0.850 30.691 29.762 0.131 0.000 1.564 127 H HN 0.161 nan 8.280 nan 0.000 0.565 128 G N 2.014 110.956 108.800 0.235 0.000 2.225 128 G HA2 -0.292 3.668 3.960 0.001 0.000 0.267 128 G HA3 -0.292 3.668 3.960 0.001 0.000 0.267 128 G C 0.134 175.221 174.900 0.312 0.000 1.024 128 G CA 0.565 45.809 45.100 0.240 0.000 0.784 128 G HN 0.383 nan 8.290 nan 0.000 0.507 129 L N 0.574 121.888 121.223 0.152 0.000 2.275 129 L HA 0.704 5.045 4.340 0.001 0.000 0.288 129 L C -0.006 176.795 176.870 -0.115 0.000 1.046 129 L CA -0.931 53.831 54.840 -0.130 0.000 0.805 129 L CB 1.383 43.147 42.059 -0.492 0.000 1.193 129 L HN -0.042 nan 8.230 nan 0.000 0.426 130 V N 6.522 126.382 119.914 -0.090 0.000 2.495 130 V HA 0.411 4.531 4.120 0.001 0.000 0.298 130 V C 0.069 176.058 176.094 -0.175 0.000 1.031 130 V CA -0.450 61.791 62.300 -0.097 0.000 0.871 130 V CB 1.865 33.679 31.823 -0.015 0.000 0.988 130 V HN 0.571 nan 8.190 nan 0.000 0.432 131 I N 5.187 125.624 120.570 -0.221 0.000 2.337 131 I HA 0.422 4.592 4.170 0.001 0.000 0.285 131 I C 1.288 177.347 176.117 -0.096 0.000 1.041 131 I CA -0.408 60.735 61.300 -0.262 0.000 1.199 131 I CB 1.112 38.840 38.000 -0.453 0.000 1.370 131 I HN 0.620 nan 8.210 nan 0.000 0.470 132 R N 3.142 123.620 120.500 -0.036 0.000 2.148 132 R HA -0.034 4.306 4.340 0.001 0.000 0.223 132 R C 0.808 177.129 176.300 0.035 0.000 1.088 132 R CA 0.874 56.976 56.100 0.003 0.000 0.985 132 R CB -0.007 30.299 30.300 0.010 0.000 0.880 132 R HN 0.586 nan 8.270 nan 0.000 0.451 133 N N 0.427 119.175 118.700 0.081 0.000 2.841 133 N HA 0.267 5.007 4.740 0.001 0.000 0.257 133 N C -1.646 173.944 175.510 0.132 0.000 1.396 133 N CA -0.212 52.895 53.050 0.094 0.000 0.823 133 N CB 0.999 39.535 38.487 0.081 0.000 1.162 133 N HN 0.049 nan 8.380 nan 0.000 0.503 134 A N 1.995 124.875 122.820 0.099 0.000 2.354 134 A HA 0.770 5.091 4.320 0.001 0.000 0.321 134 A C -1.079 176.570 177.584 0.108 0.000 1.125 134 A CA -0.570 51.547 52.037 0.134 0.000 0.799 134 A CB 1.355 20.418 19.000 0.105 0.000 1.293 134 A HN 0.511 nan 8.150 nan 0.000 0.452 135 I N 0.823 121.467 120.570 0.123 0.000 2.607 135 I HA 0.381 4.552 4.170 0.001 0.000 0.290 135 I C -1.152 175.017 176.117 0.086 0.000 1.129 135 I CA -0.595 60.761 61.300 0.092 0.000 1.042 135 I CB 2.031 40.090 38.000 0.098 0.000 1.242 135 I HN 0.544 nan 8.210 nan 0.000 0.421 136 N N 5.984 124.719 118.700 0.059 0.000 2.555 136 N HA 0.127 4.867 4.740 0.001 0.000 0.244 136 N C 0.790 176.306 175.510 0.011 0.000 1.114 136 N CA 0.123 53.181 53.050 0.012 0.000 0.963 136 N CB 0.819 39.302 38.487 -0.006 0.000 1.276 136 N HN 0.576 nan 8.380 nan 0.000 0.510 137 V N 3.420 123.347 119.914 0.022 0.000 2.720 137 V HA -0.065 4.056 4.120 0.001 0.000 0.256 137 V C 1.858 177.964 176.094 0.020 0.000 1.082 137 V CA 2.236 64.582 62.300 0.076 0.000 1.101 137 V CB -0.681 31.218 31.823 0.126 0.000 0.693 137 V HN 0.735 nan 8.190 nan 0.000 0.479 138 G N -0.419 108.355 108.800 -0.043 0.000 2.422 138 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 138 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 138 G C 1.543 176.370 174.900 -0.122 0.000 1.140 138 G CA 0.989 46.034 45.100 -0.092 0.000 0.775 138 G HN 0.511 nan 8.290 nan 0.000 0.545 139 K N 0.328 120.660 120.400 -0.113 0.000 2.103 139 K HA 0.083 4.404 4.320 0.001 0.000 0.204 139 K C 2.239 178.805 176.600 -0.057 0.000 1.052 139 K CA 0.702 56.917 56.287 -0.119 0.000 0.945 139 K CB -0.624 31.817 32.500 -0.099 0.000 0.722 139 K HN 0.244 nan 8.250 nan 0.000 0.443 140 L N 0.536 121.752 121.223 -0.010 0.000 2.027 140 L HA 0.043 4.383 4.340 0.001 0.000 0.206 140 L C 2.094 178.955 176.870 -0.016 0.000 1.074 140 L CA 2.147 56.992 54.840 0.008 0.000 0.745 140 L CB -1.115 40.984 42.059 0.067 0.000 0.898 140 L HN 0.190 nan 8.230 nan 0.000 0.433 141 A N -0.023 122.787 122.820 -0.016 0.000 1.884 141 A HA -0.276 4.044 4.320 0.001 0.000 0.219 141 A C 2.493 180.055 177.584 -0.037 0.000 1.197 141 A CA 2.636 54.654 52.037 -0.031 0.000 0.637 141 A CB -1.461 17.517 19.000 -0.037 0.000 0.827 141 A HN 0.649 nan 8.150 nan 0.000 0.450 142 A N -0.829 121.958 122.820 -0.055 0.000 1.877 142 A HA -0.188 4.132 4.320 0.001 0.000 0.216 142 A C 1.993 179.561 177.584 -0.027 0.000 1.186 142 A CA 1.810 53.818 52.037 -0.048 0.000 0.620 142 A CB -0.560 18.382 19.000 -0.096 0.000 0.822 142 A HN 0.658 nan 8.150 nan 0.000 0.443 143 E N -0.544 119.637 120.200 -0.030 0.000 2.072 143 E HA -0.041 4.310 4.350 0.001 0.000 0.191 143 E C 2.362 178.951 176.600 -0.018 0.000 0.985 143 E CA 0.815 57.204 56.400 -0.018 0.000 0.801 143 E CB -0.248 29.442 29.700 -0.017 0.000 0.750 143 E HN 0.601 nan 8.360 nan 0.000 0.452 144 A N 1.297 124.101 122.820 -0.025 0.000 1.877 144 A HA -0.168 4.152 4.320 0.001 0.000 0.216 144 A C 2.005 179.575 177.584 -0.024 0.000 1.186 144 A CA 1.357 53.375 52.037 -0.032 0.000 0.620 144 A CB -0.322 18.649 19.000 -0.050 0.000 0.822 144 A HN 0.066 nan 8.150 nan 0.000 0.443 145 R N -1.338 119.152 120.500 -0.017 0.000 2.297 145 R HA 0.219 4.559 4.340 0.001 0.000 0.197 145 R C 1.126 177.428 176.300 0.005 0.000 0.943 145 R CA 0.463 56.561 56.100 -0.004 0.000 1.038 145 R CB -0.100 30.203 30.300 0.005 0.000 0.957 145 R HN 0.658 nan 8.270 nan 0.000 0.484 146 G N 1.532 110.333 108.800 0.002 0.000 2.305 146 G HA2 -0.266 3.695 3.960 0.001 0.000 0.287 146 G HA3 -0.266 3.695 3.960 0.001 0.000 0.287 146 G C -0.177 174.736 174.900 0.021 0.000 1.036 146 G CA 0.742 45.848 45.100 0.010 0.000 0.887 146 G HN 0.282 nan 8.290 nan 0.000 0.505 147 T N 0.690 115.258 114.554 0.023 0.000 2.991 147 T HA 0.434 4.784 4.350 0.001 0.000 0.347 147 T C 1.828 176.555 174.700 0.044 0.000 1.122 147 T CA -0.500 61.623 62.100 0.039 0.000 1.062 147 T CB 1.027 69.922 68.868 0.044 0.000 1.043 147 T HN 0.200 nan 8.240 nan 0.000 0.491 148 L N 2.295 123.559 121.223 0.070 0.000 2.043 148 L HA -0.117 4.223 4.340 0.001 0.000 0.212 148 L C 2.649 179.625 176.870 0.177 0.000 1.075 148 L CA 1.142 56.052 54.840 0.116 0.000 0.752 148 L CB -0.564 41.587 42.059 0.153 0.000 0.891 148 L HN 0.435 nan 8.230 nan 0.000 0.432 149 V N 0.362 120.384 119.914 0.180 0.000 2.720 149 V HA -0.210 3.910 4.120 0.001 0.000 0.256 149 V C 2.301 178.482 176.094 0.145 0.000 1.082 149 V CA 1.311 63.763 62.300 0.254 0.000 1.101 149 V CB -0.146 31.771 31.823 0.157 0.000 0.693 149 V HN 0.336 nan 8.190 nan 0.000 0.479 150 L N -0.182 121.055 121.223 0.024 0.000 2.187 150 L HA -0.209 4.132 4.340 0.001 0.000 0.213 150 L C 2.480 179.264 176.870 -0.144 0.000 1.100 150 L CA 2.080 56.892 54.840 -0.048 0.000 0.765 150 L CB -0.690 41.339 42.059 -0.051 0.000 0.904 150 L HN 0.466 nan 8.230 nan 0.000 0.437 151 E N 0.450 120.468 120.200 -0.304 0.000 2.204 151 E HA -0.195 4.155 4.350 0.001 0.000 0.195 151 E C 0.860 177.030 176.600 -0.716 0.000 0.990 151 E CA 1.067 57.090 56.400 -0.629 0.000 0.821 151 E CB 0.147 29.208 29.700 -1.064 0.000 0.750 151 E HN 0.458 nan 8.360 nan 0.000 0.477 152 F N 0.386 120.328 119.950 -0.013 0.000 2.772 152 F HA 0.327 4.854 4.527 0.001 0.000 0.302 152 F C -0.076 175.712 175.800 -0.020 0.000 1.136 152 F CA -0.183 57.808 58.000 -0.015 0.000 1.322 152 F CB 0.366 39.360 39.000 -0.010 0.000 0.967 152 F HN -0.150 nan 8.300 nan 0.000 0.513 153 L N -0.377 120.878 121.223 0.054 0.000 2.331 153 L HA 0.699 5.039 4.340 0.001 0.000 0.275 153 L C 0.997 177.863 176.870 -0.007 0.000 1.022 153 L CA -1.063 53.794 54.840 0.028 0.000 0.812 153 L CB 1.369 43.425 42.059 -0.005 0.000 1.257 153 L HN 0.174 nan 8.230 nan 0.000 0.435 154 G N 0.214 109.007 108.800 -0.011 0.000 2.651 154 G HA2 0.217 4.178 3.960 0.001 0.000 0.260 154 G HA3 0.217 4.178 3.960 0.001 0.000 0.260 154 G C 0.814 175.685 174.900 -0.048 0.000 1.216 154 G CA -0.087 44.993 45.100 -0.035 0.000 0.913 154 G HN 0.707 nan 8.290 nan 0.000 0.535 155 T N 0.194 114.712 114.554 -0.060 0.000 2.607 155 T HA -0.197 4.153 4.350 0.001 0.000 0.267 155 T C 2.450 177.124 174.700 -0.043 0.000 1.049 155 T CA 1.329 63.395 62.100 -0.057 0.000 1.162 155 T CB -0.197 68.636 68.868 -0.058 0.000 0.863 155 T HN 0.439 nan 8.240 nan 0.000 0.424 156 R N 1.318 121.794 120.500 -0.040 0.000 2.081 156 R HA -0.096 4.245 4.340 0.001 0.000 0.235 156 R C 2.242 178.526 176.300 -0.027 0.000 1.131 156 R CA 1.898 57.981 56.100 -0.030 0.000 0.960 156 R CB -0.602 29.675 30.300 -0.040 0.000 0.856 156 R HN 0.361 nan 8.270 nan 0.000 0.436 157 E N 0.470 120.653 120.200 -0.028 0.000 2.152 157 E HA -0.105 4.245 4.350 0.001 0.000 0.192 157 E C 1.911 178.484 176.600 -0.045 0.000 0.983 157 E CA 0.684 57.081 56.400 -0.005 0.000 0.818 157 E CB -0.355 29.346 29.700 0.003 0.000 0.758 157 E HN 0.265 nan 8.360 nan 0.000 0.467 158 L N 0.153 121.339 121.223 -0.062 0.000 2.027 158 L HA 0.035 4.375 4.340 0.001 0.000 0.206 158 L C 2.146 178.937 176.870 -0.132 0.000 1.074 158 L CA 2.181 56.965 54.840 -0.093 0.000 0.745 158 L CB -1.023 40.993 42.059 -0.072 0.000 0.898 158 L HN 0.125 nan 8.230 nan 0.000 0.433 159 A N -1.092 121.670 122.820 -0.097 0.000 1.892 159 A HA -0.336 3.985 4.320 0.001 0.000 0.218 159 A C 2.397 179.878 177.584 -0.173 0.000 1.188 159 A CA 1.961 53.931 52.037 -0.111 0.000 0.631 159 A CB -1.361 17.603 19.000 -0.060 0.000 0.822 159 A HN 0.788 nan 8.150 nan 0.000 0.447 160 H N -0.765 118.139 119.070 -0.276 0.000 2.289 160 H HA -0.158 4.398 4.556 0.001 0.000 0.294 160 H C 1.751 176.518 175.328 -0.934 0.000 1.095 160 H CA 1.736 57.517 56.048 -0.444 0.000 1.256 160 H CB 0.040 29.598 29.762 -0.340 0.000 1.359 160 H HN 0.261 nan 8.280 nan 0.000 0.487 161 R N 0.391 120.328 120.500 -0.939 0.000 2.299 161 R HA 0.031 4.372 4.340 0.001 0.000 0.197 161 R C 1.965 177.845 176.300 -0.700 0.000 0.971 161 R CA 0.276 55.659 56.100 -1.195 0.000 1.030 161 R CB 0.256 30.224 30.300 -0.552 0.000 0.932 161 R HN 0.294 nan 8.270 nan 0.000 0.477 162 V N -0.018 119.604 119.914 -0.488 0.000 2.627 162 V HA 0.020 4.140 4.120 0.001 0.000 0.239 162 V C 1.974 178.008 176.094 -0.101 0.000 1.077 162 V CA 0.895 63.090 62.300 -0.176 0.000 1.103 162 V CB 0.006 31.757 31.823 -0.120 0.000 0.802 162 V HN 0.095 nan 8.190 nan 0.000 0.482 163 L N -2.342 118.766 121.223 -0.191 0.000 2.513 163 L HA 0.187 4.528 4.340 0.001 0.000 0.222 163 L C 0.427 177.370 176.870 0.121 0.000 1.096 163 L CA 0.100 54.928 54.840 -0.020 0.000 0.857 163 L CB -0.114 41.904 42.059 -0.068 0.000 1.026 163 L HN 0.404 nan 8.230 nan 0.000 0.469 164 W N 1.488 122.791 121.300 0.005 0.000 6.486 164 W HA -0.246 4.414 4.660 0.000 0.000 0.411 164 W C 0.899 177.474 176.519 0.093 0.000 1.595 164 W CA 0.431 57.802 57.345 0.044 0.000 1.075 164 W CB -1.976 27.479 29.460 -0.009 0.000 2.798 164 W HN 0.306 nan 8.180 nan 0.000 1.534 165 S N -1.924 113.915 115.700 0.231 0.000 2.726 165 S HA 0.480 4.950 4.470 0.001 0.000 0.308 165 S C -0.299 174.407 174.600 0.176 0.000 1.115 165 S CA -1.158 57.162 58.200 0.200 0.000 0.965 165 S CB 2.378 65.688 63.200 0.184 0.000 1.145 165 S HN 0.155 nan 8.310 nan 0.000 0.532 166 D N 0.223 120.714 120.400 0.151 0.000 2.343 166 D HA 0.203 4.844 4.640 0.001 0.000 0.255 166 D C -0.156 176.196 176.300 0.087 0.000 1.187 166 D CA -0.048 54.017 54.000 0.107 0.000 0.875 166 D CB 0.466 41.317 40.800 0.084 0.000 1.136 166 D HN 0.552 nan 8.370 nan 0.000 0.469 167 L N 3.513 124.765 121.223 0.047 0.000 2.959 167 L HA 0.242 4.582 4.340 0.001 0.000 0.259 167 L C 2.191 179.065 176.870 0.007 0.000 1.185 167 L CA -0.341 54.515 54.840 0.027 0.000 0.998 167 L CB 0.872 42.926 42.059 -0.008 0.000 1.337 167 L HN 0.502 nan 8.230 nan 0.000 0.555 168 G N 0.177 108.983 108.800 0.010 0.000 2.440 168 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 168 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 168 G C 1.387 176.289 174.900 0.005 0.000 1.154 168 G CA 0.860 45.962 45.100 0.004 0.000 0.767 168 G HN 0.329 nan 8.290 nan 0.000 0.552 169 Q N -0.114 119.687 119.800 0.003 0.000 2.050 169 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 169 Q C 2.347 178.346 176.000 -0.001 0.000 0.980 169 Q CA 1.447 57.247 55.803 -0.005 0.000 0.840 169 Q CB -0.538 28.187 28.738 -0.022 0.000 0.898 169 Q HN 0.391 nan 8.270 nan 0.000 0.424 170 L N 0.499 121.725 121.223 0.005 0.000 2.027 170 L HA -0.128 4.212 4.340 0.001 0.000 0.206 170 L C 1.415 178.301 176.870 0.026 0.000 1.074 170 L CA 2.188 57.038 54.840 0.017 0.000 0.745 170 L CB -0.859 41.214 42.059 0.024 0.000 0.898 170 L HN 0.201 nan 8.230 nan 0.000 0.433 171 D N -0.525 119.881 120.400 0.010 0.000 2.123 171 D HA -0.189 4.452 4.640 0.001 0.000 0.196 171 D C 2.416 178.734 176.300 0.029 0.000 0.992 171 D CA 1.680 55.685 54.000 0.008 0.000 0.833 171 D CB -0.313 40.480 40.800 -0.012 0.000 0.954 171 D HN 0.597 nan 8.370 nan 0.000 0.455 172 S N 0.124 115.840 115.700 0.026 0.000 2.402 172 S HA -0.096 4.375 4.470 0.001 0.000 0.229 172 S C 2.220 176.851 174.600 0.053 0.000 1.021 172 S CA 0.508 58.726 58.200 0.031 0.000 0.974 172 S CB -0.536 62.674 63.200 0.017 0.000 0.800 172 S HN 0.263 nan 8.310 nan 0.000 0.484 173 I N 1.587 122.198 120.570 0.068 0.000 2.286 173 I HA -0.076 4.094 4.170 0.001 0.000 0.245 173 I C 2.823 179.085 176.117 0.242 0.000 1.104 173 I CA 1.433 62.801 61.300 0.114 0.000 1.397 173 I CB -0.303 37.766 38.000 0.115 0.000 1.072 173 I HN 0.351 nan 8.210 nan 0.000 0.417 174 E N 0.859 121.195 120.200 0.227 0.000 2.216 174 E HA -0.070 4.280 4.350 0.001 0.000 0.192 174 E C 2.312 179.022 176.600 0.183 0.000 0.988 174 E CA 0.840 57.395 56.400 0.258 0.000 0.834 174 E CB -0.050 29.659 29.700 0.015 0.000 0.772 174 E HN 0.445 nan 8.360 nan 0.000 0.479 175 A N 2.210 125.097 122.820 0.111 0.000 1.978 175 A HA -0.210 4.110 4.320 0.001 0.000 0.220 175 A C 1.746 179.394 177.584 0.106 0.000 1.170 175 A CA 1.543 53.630 52.037 0.082 0.000 0.636 175 A CB -0.362 18.667 19.000 0.049 0.000 0.810 175 A HN 0.191 nan 8.150 nan 0.000 0.448 176 K N -1.568 118.908 120.400 0.128 0.000 2.832 176 K HA 0.129 4.450 4.320 0.001 0.000 0.211 176 K C 0.952 177.634 176.600 0.137 0.000 1.112 176 K CA -0.653 55.696 56.287 0.102 0.000 1.108 176 K CB -0.162 32.367 32.500 0.048 0.000 0.899 176 K HN 0.533 nan 8.250 nan 0.000 0.464 177 W N 3.178 124.474 121.300 -0.008 0.000 2.321 177 W HA -0.245 4.416 4.660 0.000 0.000 0.306 177 W C 1.500 178.012 176.519 -0.011 0.000 1.217 177 W CA 2.294 59.634 57.345 -0.009 0.000 1.257 177 W CB 0.288 29.749 29.460 0.003 0.000 1.145 177 W HN 0.539 nan 8.180 nan 0.000 0.509 178 E N 0.888 121.147 120.200 0.099 0.000 2.265 178 E HA -0.225 4.125 4.350 0.001 0.000 0.196 178 E C 1.335 177.880 176.600 -0.092 0.000 0.996 178 E CA 1.340 57.735 56.400 -0.008 0.000 0.832 178 E CB -0.686 29.047 29.700 0.056 0.000 0.756 178 E HN 0.313 nan 8.360 nan 0.000 0.491 179 K N 0.263 120.612 120.400 -0.085 0.000 2.358 179 K HA 0.297 4.617 4.320 0.001 0.000 0.197 179 K C 0.338 176.851 176.600 -0.146 0.000 1.025 179 K CA 0.288 56.520 56.287 -0.090 0.000 1.104 179 K CB 0.861 33.335 32.500 -0.043 0.000 0.855 179 K HN 0.102 nan 8.250 nan 0.000 0.531 180 A N 1.388 124.060 122.820 -0.247 0.000 2.363 180 A HA 0.482 4.802 4.320 0.001 0.000 0.270 180 A C 0.574 177.965 177.584 -0.322 0.000 1.121 180 A CA -0.291 51.568 52.037 -0.296 0.000 0.800 180 A CB 0.444 19.195 19.000 -0.416 0.000 1.052 180 A HN 0.249 nan 8.150 nan 0.000 0.493 181 G N 1.755 110.418 108.800 -0.228 0.000 2.684 181 G HA2 0.406 4.366 3.960 0.001 0.000 0.255 181 G HA3 0.406 4.366 3.960 0.001 0.000 0.255 181 G C -1.592 173.157 174.900 -0.252 0.000 1.219 181 G CA -0.884 44.095 45.100 -0.202 0.000 0.901 181 G HN 0.458 nan 8.290 nan 0.000 0.548 182 P HA -0.102 nan 4.420 nan 0.000 0.218 182 P C 1.812 178.989 177.300 -0.205 0.000 1.148 182 P CA 1.398 64.361 63.100 -0.228 0.000 0.822 182 P CB 0.206 31.805 31.700 -0.168 0.000 0.784 183 E N 0.794 120.914 120.200 -0.133 0.000 2.106 183 E HA -0.205 4.145 4.350 0.001 0.000 0.192 183 E C 1.679 178.239 176.600 -0.066 0.000 0.984 183 E CA 1.472 57.837 56.400 -0.059 0.000 0.806 183 E CB -1.074 28.620 29.700 -0.010 0.000 0.750 183 E HN 0.325 nan 8.360 nan 0.000 0.458 184 E N 0.481 120.602 120.200 -0.132 0.000 2.158 184 E HA -0.080 4.270 4.350 0.001 0.000 0.191 184 E C 2.286 178.760 176.600 -0.211 0.000 0.982 184 E CA 0.627 56.937 56.400 -0.151 0.000 0.823 184 E CB 0.066 29.677 29.700 -0.149 0.000 0.766 184 E HN 0.400 nan 8.360 nan 0.000 0.468 185 Q N 0.362 119.963 119.800 -0.331 0.000 2.079 185 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 185 Q C 2.409 178.303 176.000 -0.178 0.000 0.974 185 Q CA 0.870 56.444 55.803 -0.382 0.000 0.840 185 Q CB -0.134 28.245 28.738 -0.598 0.000 0.898 185 Q HN 0.212 nan 8.270 nan 0.000 0.430 186 L N 1.205 122.271 121.223 -0.261 0.000 2.046 186 L HA -0.201 4.140 4.340 0.001 0.000 0.208 186 L C 2.275 179.039 176.870 -0.177 0.000 1.077 186 L CA 1.956 56.647 54.840 -0.250 0.000 0.747 186 L CB -0.427 41.528 42.059 -0.174 0.000 0.896 186 L HN 0.196 nan 8.230 nan 0.000 0.432 187 E N -0.304 119.715 120.200 -0.302 0.000 2.058 187 E HA -0.286 4.065 4.350 0.001 0.000 0.194 187 E C 2.076 178.433 176.600 -0.404 0.000 0.997 187 E CA 1.410 57.352 56.400 -0.763 0.000 0.801 187 E CB -0.264 28.929 29.700 -0.846 0.000 0.746 187 E HN 0.650 nan 8.360 nan 0.000 0.450 188 A N 1.147 123.889 122.820 -0.130 0.000 1.902 188 A HA -0.098 4.222 4.320 0.001 0.000 0.217 188 A C 2.423 180.049 177.584 0.071 0.000 1.181 188 A CA 1.870 53.925 52.037 0.029 0.000 0.623 188 A CB -0.866 18.291 19.000 0.262 0.000 0.818 188 A HN 0.445 nan 8.150 nan 0.000 0.443 189 A N 0.034 122.922 122.820 0.112 0.000 1.883 189 A HA 0.082 4.402 4.320 0.001 0.000 0.217 189 A C 2.551 180.244 177.584 0.183 0.000 1.186 189 A CA 2.440 54.599 52.037 0.203 0.000 0.624 189 A CB -1.192 17.956 19.000 0.247 0.000 0.822 189 A HN 1.139 nan 8.150 nan 0.000 0.444 190 A N -0.210 122.677 122.820 0.113 0.000 1.883 190 A HA -0.140 4.180 4.320 0.001 0.000 0.217 190 A C 2.147 179.824 177.584 0.156 0.000 1.186 190 A CA 1.703 53.833 52.037 0.155 0.000 0.624 190 A CB -0.674 18.422 19.000 0.160 0.000 0.822 190 A HN 0.517 nan 8.150 nan 0.000 0.444 191 I N -0.626 119.978 120.570 0.056 0.000 2.226 191 I HA -0.254 3.917 4.170 0.001 0.000 0.245 191 I C 2.537 178.796 176.117 0.237 0.000 1.100 191 I CA 1.601 62.981 61.300 0.134 0.000 1.374 191 I CB -0.360 37.657 38.000 0.029 0.000 1.057 191 I HN 0.422 nan 8.210 nan 0.000 0.413 192 E N 0.578 120.873 120.200 0.158 0.000 2.106 192 E HA -0.151 4.199 4.350 0.001 0.000 0.192 192 E C 2.311 179.000 176.600 0.150 0.000 0.984 192 E CA 1.040 57.518 56.400 0.130 0.000 0.806 192 E CB -0.271 29.482 29.700 0.089 0.000 0.750 192 E HN 0.603 nan 8.360 nan 0.000 0.458 193 G N 0.808 109.726 108.800 0.196 0.000 2.446 193 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 193 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 193 G C 1.224 176.248 174.900 0.207 0.000 1.168 193 G CA 0.785 46.005 45.100 0.201 0.000 0.771 193 G HN 0.374 nan 8.290 nan 0.000 0.551 194 W N 1.351 122.703 121.300 0.086 0.000 2.358 194 W HA -0.020 4.641 4.660 0.000 0.000 0.303 194 W C 2.352 178.911 176.519 0.067 0.000 1.208 194 W CA 1.416 58.808 57.345 0.078 0.000 1.274 194 W CB -0.350 29.151 29.460 0.069 0.000 1.138 194 W HN 0.144 nan 8.180 nan 0.000 0.515 195 L N 0.121 121.355 121.223 0.018 0.000 2.046 195 L HA -0.277 4.063 4.340 0.001 0.000 0.208 195 L C 2.336 179.099 176.870 -0.178 0.000 1.077 195 L CA 0.973 55.691 54.840 -0.204 0.000 0.747 195 L CB -0.976 41.080 42.059 -0.004 0.000 0.896 195 L HN 0.003 nan 8.230 nan 0.000 0.432 196 I N -0.929 119.607 120.570 -0.057 0.000 2.353 196 I HA -0.159 4.011 4.170 0.001 0.000 0.248 196 I C 2.603 178.725 176.117 0.009 0.000 1.119 196 I CA 0.902 62.190 61.300 -0.019 0.000 1.417 196 I CB -1.004 36.996 38.000 -0.000 0.000 1.078 196 I HN 0.007 nan 8.210 nan 0.000 0.421 197 V N 1.704 121.610 119.914 -0.014 0.000 2.250 197 V HA -0.354 3.766 4.120 0.001 0.000 0.253 197 V C 2.333 178.411 176.094 -0.027 0.000 1.065 197 V CA 2.152 64.455 62.300 0.005 0.000 1.039 197 V CB -0.786 31.029 31.823 -0.013 0.000 0.647 197 V HN 0.494 nan 8.190 nan 0.000 0.446 198 N N -0.436 118.125 118.700 -0.231 0.000 2.270 198 N HA -0.091 4.649 4.740 0.001 0.000 0.181 198 N C 1.802 177.236 175.510 -0.127 0.000 1.016 198 N CA 1.320 54.222 53.050 -0.246 0.000 0.870 198 N CB -0.011 38.170 38.487 -0.510 0.000 0.979 198 N HN 0.357 nan 8.380 nan 0.000 0.431 199 V N 1.343 121.199 119.914 -0.097 0.000 2.282 199 V HA -0.248 3.872 4.120 0.001 0.000 0.249 199 V C 2.120 178.238 176.094 0.041 0.000 1.057 199 V CA 1.594 63.875 62.300 -0.032 0.000 1.032 199 V CB -0.617 31.196 31.823 -0.016 0.000 0.645 199 V HN 0.545 nan 8.190 nan 0.000 0.447 200 W N 1.144 122.395 121.300 -0.082 0.000 2.333 200 W HA -0.218 4.442 4.660 0.000 0.000 0.316 200 W C 2.230 178.718 176.519 -0.051 0.000 1.215 200 W CA 2.064 59.377 57.345 -0.054 0.000 1.278 200 W CB -0.340 29.098 29.460 -0.038 0.000 1.154 200 W HN 0.358 nan 8.180 nan 0.000 0.486 201 D N 0.243 120.616 120.400 -0.046 0.000 2.133 201 D HA -0.278 4.363 4.640 0.001 0.000 0.195 201 D C 1.919 178.106 176.300 -0.189 0.000 0.997 201 D CA 1.997 55.914 54.000 -0.139 0.000 0.840 201 D CB -0.720 40.054 40.800 -0.043 0.000 0.947 201 D HN 0.232 nan 8.370 nan 0.000 0.452 202 Q N 0.029 119.744 119.800 -0.142 0.000 2.119 202 Q HA -0.023 4.318 4.340 0.001 0.000 0.201 202 Q C 2.189 178.086 176.000 -0.172 0.000 0.972 202 Q CA 0.929 56.656 55.803 -0.127 0.000 0.847 202 Q CB -0.153 28.536 28.738 -0.081 0.000 0.903 202 Q HN 0.318 nan 8.270 nan 0.000 0.433 203 L N -0.378 120.703 121.223 -0.236 0.000 2.109 203 L HA -0.071 4.269 4.340 0.001 0.000 0.207 203 L C 2.412 179.048 176.870 -0.390 0.000 1.086 203 L CA 1.192 55.866 54.840 -0.277 0.000 0.760 203 L CB -0.640 41.264 42.059 -0.258 0.000 0.910 203 L HN 0.218 nan 8.230 nan 0.000 0.437 204 S N -1.690 113.641 115.700 -0.615 0.000 2.371 204 S HA -0.148 4.323 4.470 0.001 0.000 0.224 204 S C 1.330 175.738 174.600 -0.319 0.000 1.029 204 S CA 0.797 58.629 58.200 -0.612 0.000 0.978 204 S CB -0.258 62.413 63.200 -0.883 0.000 0.833 204 S HN 0.338 nan 8.310 nan 0.000 0.466 205 D N 1.798 122.048 120.400 -0.250 0.000 3.071 205 D HA 0.319 4.959 4.640 0.001 0.000 0.259 205 D C -0.043 176.185 176.300 -0.120 0.000 1.331 205 D CA 0.016 53.926 54.000 -0.151 0.000 0.861 205 D CB 0.136 40.872 40.800 -0.107 0.000 1.059 205 D HN 0.533 nan 8.370 nan 0.000 0.486 206 E N 0.000 120.121 120.200 -0.132 0.000 2.725 206 E HA 0.000 4.350 4.350 0.001 0.000 0.291 206 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 206 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440