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 3f8r_1_C DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENXX XEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVCDA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.247 176.094 0.255 0.000 1.182 10 V CA 0.000 62.430 62.300 0.217 0.000 1.235 10 V CB 0.000 31.908 31.823 0.142 0.000 1.184 11 K N 4.169 124.752 120.400 0.305 0.000 2.208 11 K HA 0.808 5.130 4.320 0.004 0.000 0.247 11 K C -2.899 173.921 176.600 0.367 0.000 0.953 11 K CA -2.278 54.170 56.287 0.269 0.000 0.837 11 K CB 1.484 34.075 32.500 0.151 0.000 1.131 11 K HN 0.315 nan 8.250 nan 0.000 0.431 12 P HA 0.115 nan 4.420 nan 0.000 0.268 12 P C 0.480 177.742 177.300 -0.063 0.000 1.205 12 P CA 0.463 63.490 63.100 -0.121 0.000 0.771 12 P CB 0.737 32.344 31.700 -0.156 0.000 0.858 13 G N 1.133 109.849 108.800 -0.140 0.000 2.241 13 G HA2 -0.280 3.682 3.960 0.004 0.000 0.244 13 G HA3 -0.280 3.682 3.960 0.004 0.000 0.244 13 G C 0.317 175.265 174.900 0.081 0.000 0.998 13 G CA 0.141 45.228 45.100 -0.021 0.000 0.621 13 G HN 0.655 nan 8.290 nan 0.000 0.519 14 E N 0.843 121.157 120.200 0.190 0.000 2.442 14 E HA 0.404 4.756 4.350 0.004 0.000 0.262 14 E C 0.374 177.020 176.600 0.078 0.000 1.004 14 E CA 0.197 56.667 56.400 0.117 0.000 0.928 14 E CB 0.299 30.105 29.700 0.176 0.000 0.937 14 E HN 0.376 nan 8.360 nan 0.000 0.446 15 K N 3.394 123.678 120.400 -0.193 0.000 2.206 15 K HA 0.361 4.683 4.320 0.004 0.000 0.264 15 K C -1.700 174.612 176.600 -0.480 0.000 0.967 15 K CA -0.321 55.882 56.287 -0.140 0.000 0.844 15 K CB 0.587 33.054 32.500 -0.055 0.000 1.099 15 K HN 0.317 nan 8.250 nan 0.000 0.441 16 F N 1.644 121.673 119.950 0.132 0.000 2.577 16 F HA 0.280 4.810 4.527 0.004 0.000 0.318 16 F C 0.962 176.839 175.800 0.129 0.000 1.065 16 F CA -0.767 57.302 58.000 0.116 0.000 0.929 16 F CB 1.846 40.907 39.000 0.101 0.000 1.237 16 F HN 0.593 nan 8.300 nan 0.000 0.468 17 D N 0.225 120.800 120.400 0.292 0.000 2.144 17 D HA -0.045 4.598 4.640 0.004 0.000 0.200 17 D C 0.025 176.488 176.300 0.271 0.000 0.978 17 D CA 1.513 55.657 54.000 0.240 0.000 0.833 17 D CB 0.517 41.439 40.800 0.203 0.000 0.961 17 D HN 0.146 nan 8.370 nan 0.000 0.470 18 V N 0.317 120.395 119.914 0.273 0.000 2.932 18 V HA 0.397 4.520 4.120 0.004 0.000 0.307 18 V C -1.676 174.502 176.094 0.140 0.000 1.147 18 V CA -0.803 61.623 62.300 0.211 0.000 0.951 18 V CB 2.393 34.316 31.823 0.167 0.000 1.031 18 V HN -0.135 nan 8.190 nan 0.000 0.426 19 I N 6.748 127.369 120.570 0.086 0.000 2.406 19 I HA 0.504 4.676 4.170 0.004 0.000 0.290 19 I C -0.549 175.548 176.117 -0.033 0.000 0.999 19 I CA -0.558 60.723 61.300 -0.032 0.000 1.124 19 I CB 1.947 39.940 38.000 -0.013 0.000 1.289 19 I HN 0.476 nan 8.210 nan 0.000 0.441 20 I N 6.582 127.105 120.570 -0.078 0.000 2.359 20 I HA 0.305 4.478 4.170 0.004 0.000 0.294 20 I C -0.385 175.671 176.117 -0.101 0.000 0.987 20 I CA -0.765 60.492 61.300 -0.072 0.000 1.225 20 I CB 1.756 39.708 38.000 -0.079 0.000 1.366 20 I HN 0.176 nan 8.210 nan 0.000 0.466 21 V N 5.712 125.572 119.914 -0.089 0.000 2.370 21 V HA 0.855 4.978 4.120 0.004 0.000 0.283 21 V C 0.452 176.461 176.094 -0.142 0.000 1.023 21 V CA -0.232 62.004 62.300 -0.107 0.000 0.857 21 V CB 0.631 32.401 31.823 -0.087 0.000 0.985 21 V HN 1.091 nan 8.190 nan 0.000 0.443 22 G N 3.773 112.481 108.800 -0.154 0.000 2.497 22 G HA2 0.157 4.119 3.960 0.004 0.000 0.686 22 G HA3 0.157 4.119 3.960 0.004 0.000 0.686 22 G C -1.048 173.721 174.900 -0.217 0.000 1.288 22 G CA -0.292 44.706 45.100 -0.170 0.000 0.899 22 G HN 1.091 nan 8.290 nan 0.000 0.608 23 L N 1.327 122.408 121.223 -0.237 0.000 3.320 23 L HA 0.631 4.973 4.340 0.004 0.000 0.331 23 L C 1.056 177.694 176.870 -0.387 0.000 1.306 23 L CA 1.051 55.654 54.840 -0.395 0.000 0.892 23 L CB 0.292 42.186 42.059 -0.275 0.000 1.337 23 L HN 1.434 nan 8.230 nan 0.000 0.604 24 G N -0.580 108.082 108.800 -0.230 0.000 2.568 24 G HA2 0.438 4.401 3.960 0.004 0.000 0.293 24 G HA3 0.438 4.401 3.960 0.004 0.000 0.293 24 G C -1.917 173.014 174.900 0.052 0.000 1.347 24 G CA -0.936 44.148 45.100 -0.028 0.000 1.039 24 G HN 0.098 nan 8.290 nan 0.000 0.523 25 P HA -0.171 nan 4.420 nan 0.000 0.216 25 P C 2.125 179.459 177.300 0.057 0.000 1.157 25 P CA 2.526 65.765 63.100 0.232 0.000 0.880 25 P CB 0.112 31.926 31.700 0.191 0.000 0.791 26 A N -0.371 122.456 122.820 0.012 0.000 1.902 26 A HA -0.133 4.190 4.320 0.004 0.000 0.217 26 A C 2.315 179.866 177.584 -0.054 0.000 1.181 26 A CA 2.183 54.208 52.037 -0.020 0.000 0.623 26 A CB -1.592 17.395 19.000 -0.022 0.000 0.818 26 A HN 0.207 nan 8.150 nan 0.000 0.443 27 A N -1.471 121.281 122.820 -0.113 0.000 1.898 27 A HA -0.015 4.308 4.320 0.004 0.000 0.216 27 A C 2.063 179.553 177.584 -0.157 0.000 1.181 27 A CA 1.473 53.408 52.037 -0.170 0.000 0.620 27 A CB -0.766 18.071 19.000 -0.272 0.000 0.819 27 A HN 0.547 nan 8.150 nan 0.000 0.442 28 Y N 0.271 120.529 120.300 -0.070 0.000 2.181 28 Y HA -0.076 4.476 4.550 0.004 0.000 0.288 28 Y C 2.772 178.583 175.900 -0.149 0.000 1.146 28 Y CA 0.814 58.851 58.100 -0.104 0.000 1.164 28 Y CB -1.056 37.309 38.460 -0.158 0.000 0.982 28 Y HN 0.311 nan 8.280 nan 0.000 0.515 29 G N -0.650 108.149 108.800 -0.003 0.000 2.418 29 G HA2 -0.212 3.751 3.960 0.004 0.000 0.217 29 G HA3 -0.212 3.751 3.960 0.004 0.000 0.217 29 G C 1.913 176.824 174.900 0.019 0.000 1.158 29 G CA 1.014 46.094 45.100 -0.033 0.000 0.771 29 G HN 0.471 nan 8.290 nan 0.000 0.545 30 A N 0.989 123.807 122.820 -0.002 0.000 1.929 30 A HA 0.385 4.708 4.320 0.004 0.000 0.216 30 A C 2.775 180.383 177.584 0.040 0.000 1.176 30 A CA 1.970 54.018 52.037 0.019 0.000 0.628 30 A CB -0.633 18.364 19.000 -0.004 0.000 0.816 30 A HN 0.706 nan 8.150 nan 0.000 0.444 31 A N -0.275 122.552 122.820 0.012 0.000 1.902 31 A HA -0.017 4.306 4.320 0.004 0.000 0.217 31 A C 2.108 179.674 177.584 -0.031 0.000 1.181 31 A CA 1.672 53.713 52.037 0.007 0.000 0.623 31 A CB -0.626 18.384 19.000 0.018 0.000 0.818 31 A HN 0.698 nan 8.150 nan 0.000 0.443 32 L N -1.578 119.608 121.223 -0.061 0.000 2.012 32 L HA -0.166 4.177 4.340 0.004 0.000 0.210 32 L C 2.269 178.911 176.870 -0.379 0.000 1.073 32 L CA 2.080 56.775 54.840 -0.243 0.000 0.748 32 L CB -0.889 40.995 42.059 -0.291 0.000 0.891 32 L HN 0.446 nan 8.230 nan 0.000 0.431 33 Y N -0.141 119.982 120.300 -0.294 0.000 2.220 33 Y HA -0.177 4.377 4.550 0.006 0.000 0.291 33 Y C 2.954 178.674 175.900 -0.299 0.000 1.129 33 Y CA 1.625 59.500 58.100 -0.375 0.000 1.161 33 Y CB -0.736 37.587 38.460 -0.228 0.000 0.997 33 Y HN 0.459 nan 8.280 nan 0.000 0.522 34 S N -0.238 115.507 115.700 0.075 0.000 2.356 34 S HA -0.237 4.236 4.470 0.004 0.000 0.223 34 S C 2.282 176.910 174.600 0.047 0.000 1.032 34 S CA 1.004 59.302 58.200 0.164 0.000 1.005 34 S CB -0.994 62.290 63.200 0.139 0.000 0.867 34 S HN 0.344 nan 8.310 nan 0.000 0.449 35 A N 2.305 125.083 122.820 -0.070 0.000 1.902 35 A HA 0.022 4.344 4.320 0.004 0.000 0.217 35 A C 2.370 179.823 177.584 -0.218 0.000 1.181 35 A CA 1.284 53.271 52.037 -0.083 0.000 0.623 35 A CB -0.611 18.352 19.000 -0.063 0.000 0.818 35 A HN 0.567 nan 8.150 nan 0.000 0.443 36 R N -2.087 118.111 120.500 -0.503 0.000 2.237 36 R HA -0.066 4.277 4.340 0.004 0.000 0.219 36 R C 0.999 177.056 176.300 -0.404 0.000 1.080 36 R CA 0.944 56.700 56.100 -0.574 0.000 0.995 36 R CB -0.245 29.548 30.300 -0.844 0.000 0.875 36 R HN 0.622 nan 8.270 nan 0.000 0.462 37 Y N -0.466 119.679 120.300 -0.259 0.000 2.490 37 Y HA 0.129 4.681 4.550 0.004 0.000 0.281 37 Y C 0.644 176.466 175.900 -0.130 0.000 1.174 37 Y CA -0.033 57.865 58.100 -0.336 0.000 1.295 37 Y CB 0.351 38.516 38.460 -0.491 0.000 1.062 37 Y HN -0.076 nan 8.280 nan 0.000 0.522 38 M N -0.153 119.490 119.600 0.071 0.000 2.732 38 M HA -0.231 4.252 4.480 0.004 0.000 0.207 38 M C -1.123 175.277 176.300 0.166 0.000 0.513 38 M CA 0.556 55.923 55.300 0.111 0.000 0.652 38 M CB -2.087 30.581 32.600 0.112 0.000 2.410 38 M HN 0.046 nan 8.290 nan 0.000 0.660 39 L N 0.267 121.604 121.223 0.190 0.000 2.312 39 L HA 0.300 4.643 4.340 0.004 0.000 0.281 39 L C 1.148 178.128 176.870 0.183 0.000 1.070 39 L CA -0.270 54.696 54.840 0.211 0.000 0.805 39 L CB 1.273 43.477 42.059 0.242 0.000 1.174 39 L HN 0.139 nan 8.230 nan 0.000 0.434 40 K N 2.667 123.181 120.400 0.190 0.000 2.336 40 K HA 0.135 4.457 4.320 0.004 0.000 0.290 40 K C -0.765 176.034 176.600 0.332 0.000 1.067 40 K CA -0.034 56.389 56.287 0.228 0.000 0.962 40 K CB 0.227 32.827 32.500 0.167 0.000 1.008 40 K HN 0.544 nan 8.250 nan 0.000 0.467 41 T N 4.625 119.342 114.554 0.271 0.000 2.855 41 T HA 0.417 4.769 4.350 0.004 0.000 0.281 41 T C -1.050 173.645 174.700 -0.009 0.000 1.007 41 T CA -0.772 61.424 62.100 0.159 0.000 1.009 41 T CB 1.282 70.203 68.868 0.088 0.000 0.983 41 T HN 0.449 nan 8.240 nan 0.000 0.455 42 L N 3.370 124.414 121.223 -0.298 0.000 2.385 42 L HA 0.746 5.089 4.340 0.004 0.000 0.273 42 L C -1.306 175.341 176.870 -0.371 0.000 0.990 42 L CA -0.656 53.811 54.840 -0.622 0.000 0.821 42 L CB 1.819 42.951 42.059 -1.544 0.000 1.279 42 L HN 0.473 nan 8.230 nan 0.000 0.412 43 V N 6.377 126.116 119.914 -0.291 0.000 2.459 43 V HA 0.529 4.651 4.120 0.004 0.000 0.295 43 V C -0.131 175.821 176.094 -0.236 0.000 1.029 43 V CA -0.335 61.835 62.300 -0.217 0.000 0.874 43 V CB 1.617 33.343 31.823 -0.161 0.000 0.985 43 V HN 0.609 nan 8.190 nan 0.000 0.438 44 I N 4.273 124.722 120.570 -0.202 0.000 2.439 44 I HA 0.723 4.895 4.170 0.004 0.000 0.283 44 I C 0.418 176.459 176.117 -0.126 0.000 1.023 44 I CA -0.150 61.050 61.300 -0.166 0.000 1.100 44 I CB 1.782 39.700 38.000 -0.138 0.000 1.238 44 I HN 0.744 nan 8.210 nan 0.000 0.445 45 G N 2.484 111.215 108.800 -0.116 0.000 2.667 45 G HA2 0.319 4.281 3.960 0.004 0.000 0.298 45 G HA3 0.319 4.281 3.960 0.004 0.000 0.298 45 G C -0.294 174.559 174.900 -0.078 0.000 1.377 45 G CA -0.191 44.842 45.100 -0.112 0.000 0.964 45 G HN 0.379 nan 8.290 nan 0.000 0.493 46 E N 0.150 120.309 120.200 -0.069 0.000 2.042 46 E HA 0.081 4.434 4.350 0.004 0.000 0.189 46 E C 0.968 177.548 176.600 -0.033 0.000 0.974 46 E CA 1.439 57.813 56.400 -0.043 0.000 0.806 46 E CB -0.179 29.497 29.700 -0.040 0.000 0.769 46 E HN 0.549 nan 8.360 nan 0.000 0.451 47 T N 3.140 117.672 114.554 -0.037 0.000 2.788 47 T HA 0.494 4.847 4.350 0.004 0.000 0.296 47 T C -2.676 172.020 174.700 -0.007 0.000 1.009 47 T CA -1.365 60.724 62.100 -0.017 0.000 0.949 47 T CB 1.515 70.374 68.868 -0.015 0.000 0.946 47 T HN 0.180 nan 8.240 nan 0.000 0.453 48 P HA 0.303 nan 4.420 nan 0.000 0.267 48 P C 1.109 178.482 177.300 0.122 0.000 1.209 48 P CA 0.646 63.791 63.100 0.076 0.000 0.763 48 P CB 0.486 32.246 31.700 0.101 0.000 0.816 49 G N 2.257 111.187 108.800 0.217 0.000 2.241 49 G HA2 -0.093 3.870 3.960 0.004 0.000 0.244 49 G HA3 -0.093 3.870 3.960 0.004 0.000 0.244 49 G C 0.756 175.736 174.900 0.133 0.000 0.998 49 G CA 0.266 45.516 45.100 0.251 0.000 0.621 49 G HN 0.959 nan 8.290 nan 0.000 0.519 50 G N 0.115 108.950 108.800 0.059 0.000 2.596 50 G HA2 -0.337 3.625 3.960 0.004 0.000 0.295 50 G HA3 -0.337 3.625 3.960 0.004 0.000 0.295 50 G C 0.825 175.742 174.900 0.029 0.000 1.240 50 G CA 1.315 46.429 45.100 0.023 0.000 0.985 50 G HN 1.289 nan 8.290 nan 0.000 0.555 51 Q N 0.048 119.865 119.800 0.029 0.000 2.439 51 Q HA 0.165 4.508 4.340 0.004 0.000 0.211 51 Q C 2.742 178.767 176.000 0.041 0.000 0.978 51 Q CA 0.882 56.706 55.803 0.035 0.000 0.897 51 Q CB -0.135 28.630 28.738 0.045 0.000 0.956 51 Q HN 0.555 nan 8.270 nan 0.000 0.483 52 L N 0.370 121.619 121.223 0.042 0.000 2.265 52 L HA -0.157 4.185 4.340 0.004 0.000 0.215 52 L C 2.465 179.344 176.870 0.015 0.000 1.117 52 L CA 1.377 56.231 54.840 0.024 0.000 0.782 52 L CB -0.743 41.320 42.059 0.007 0.000 0.914 52 L HN 0.409 nan 8.230 nan 0.000 0.441 53 T N -3.890 110.677 114.554 0.022 0.000 2.929 53 T HA -0.181 4.171 4.350 0.004 0.000 0.271 53 T C 1.379 176.093 174.700 0.022 0.000 1.085 53 T CA 0.993 63.102 62.100 0.015 0.000 1.125 53 T CB -0.139 68.737 68.868 0.014 0.000 0.874 53 T HN 0.411 nan 8.240 nan 0.000 0.494 54 E N 0.615 120.837 120.200 0.038 0.000 2.476 54 E HA 0.477 4.830 4.350 0.004 0.000 0.196 54 E C 0.610 177.266 176.600 0.093 0.000 1.029 54 E CA -0.326 56.114 56.400 0.068 0.000 0.896 54 E CB 0.567 30.309 29.700 0.070 0.000 1.012 54 E HN 0.671 nan 8.360 nan 0.000 0.475 55 A N 0.230 123.086 122.820 0.061 0.000 2.256 55 A HA 0.701 5.024 4.320 0.004 0.000 0.318 55 A C 0.654 178.256 177.584 0.031 0.000 1.103 55 A CA -0.086 51.986 52.037 0.059 0.000 0.860 55 A CB 1.108 20.134 19.000 0.043 0.000 1.182 55 A HN 0.185 nan 8.150 nan 0.000 0.501 56 G N -0.624 108.193 108.800 0.029 0.000 3.374 56 G HA2 0.432 4.394 3.960 0.004 0.000 0.200 56 G HA3 0.432 4.394 3.960 0.004 0.000 0.200 56 G C 0.080 174.975 174.900 -0.008 0.000 1.801 56 G CA -0.432 44.673 45.100 0.009 0.000 0.842 56 G HN 0.549 nan 8.290 nan 0.000 0.688 57 I N 1.441 122.005 120.570 -0.011 0.000 2.529 57 I HA 0.242 4.415 4.170 0.004 0.000 0.284 57 I C -0.263 175.849 176.117 -0.008 0.000 1.082 57 I CA 0.069 61.357 61.300 -0.020 0.000 1.406 57 I CB 1.192 39.177 38.000 -0.025 0.000 1.405 57 I HN -0.157 nan 8.210 nan 0.000 0.548 58 V N 6.361 126.265 119.914 -0.016 0.000 2.384 58 V HA 0.234 4.356 4.120 0.004 0.000 0.287 58 V C 0.127 176.234 176.094 0.021 0.000 1.020 58 V CA -0.315 61.985 62.300 0.000 0.000 0.850 58 V CB 1.655 33.462 31.823 -0.028 0.000 0.987 58 V HN 0.710 nan 8.190 nan 0.000 0.436 59 D N 2.066 122.489 120.400 0.038 0.000 2.620 59 D HA 0.132 4.774 4.640 0.004 0.000 0.260 59 D C 0.632 176.973 176.300 0.067 0.000 1.367 59 D CA -0.062 53.967 54.000 0.047 0.000 0.805 59 D CB 0.492 41.308 40.800 0.026 0.000 1.096 59 D HN 0.710 nan 8.370 nan 0.000 0.488 60 D N -1.424 119.030 120.400 0.090 0.000 2.440 60 D HA 0.044 4.687 4.640 0.004 0.000 0.216 60 D C -0.269 176.117 176.300 0.143 0.000 1.150 60 D CA -0.427 53.628 54.000 0.091 0.000 0.832 60 D CB -0.640 40.199 40.800 0.065 0.000 0.992 60 D HN 0.143 nan 8.370 nan 0.000 0.502 61 Y N 1.450 121.771 120.300 0.034 0.000 2.491 61 Y HA 0.353 4.905 4.550 0.004 0.000 0.334 61 Y C -0.238 175.695 175.900 0.056 0.000 0.969 61 Y CA -1.701 56.434 58.100 0.059 0.000 1.241 61 Y CB 0.517 39.036 38.460 0.099 0.000 1.105 61 Y HN -0.091 nan 8.280 nan 0.000 0.503 62 L N 6.680 127.809 121.223 -0.157 0.000 2.706 62 L HA 0.146 4.488 4.340 0.004 0.000 0.282 62 L C 1.124 177.951 176.870 -0.072 0.000 1.219 62 L CA 2.172 56.946 54.840 -0.110 0.000 0.935 62 L CB -0.040 41.936 42.059 -0.139 0.000 1.204 62 L HN 0.987 nan 8.230 nan 0.000 0.491 63 G N 3.598 112.411 108.800 0.020 0.000 2.254 63 G HA2 -0.228 3.735 3.960 0.004 0.000 0.225 63 G HA3 -0.228 3.735 3.960 0.004 0.000 0.225 63 G C 0.184 175.149 174.900 0.108 0.000 1.003 63 G CA 0.090 45.224 45.100 0.056 0.000 0.622 63 G HN 0.559 nan 8.290 nan 0.000 0.507 64 L N 2.282 123.607 121.223 0.171 0.000 2.371 64 L HA 0.497 4.840 4.340 0.004 0.000 0.262 64 L C 0.432 177.357 176.870 0.092 0.000 1.054 64 L CA -0.760 54.166 54.840 0.143 0.000 0.924 64 L CB 0.875 43.050 42.059 0.192 0.000 1.295 64 L HN 0.130 nan 8.230 nan 0.000 0.441 65 I N 2.855 123.458 120.570 0.055 0.000 2.587 65 I HA -0.045 4.127 4.170 0.004 0.000 0.284 65 I C 0.729 176.857 176.117 0.019 0.000 1.134 65 I CA 0.049 61.371 61.300 0.036 0.000 1.410 65 I CB 0.047 38.062 38.000 0.025 0.000 1.392 65 I HN 0.643 nan 8.210 nan 0.000 0.545 66 E N 3.983 124.193 120.200 0.016 0.000 2.199 66 E HA -0.241 4.112 4.350 0.004 0.000 0.208 66 E C -0.268 176.323 176.600 -0.015 0.000 1.310 66 E CA 0.212 56.611 56.400 -0.001 0.000 0.709 66 E CB -0.799 28.898 29.700 -0.006 0.000 1.127 66 E HN 0.522 nan 8.360 nan 0.000 0.354 67 I N 0.871 121.428 120.570 -0.021 0.000 2.440 67 I HA 0.037 4.210 4.170 0.004 0.000 0.294 67 I C 0.753 176.830 176.117 -0.066 0.000 0.995 67 I CA -0.625 60.645 61.300 -0.051 0.000 1.306 67 I CB 0.642 38.596 38.000 -0.076 0.000 1.407 67 I HN 0.026 nan 8.210 nan 0.000 0.501 68 Q N 4.943 124.700 119.800 -0.071 0.000 2.364 68 Q HA 0.121 4.464 4.340 0.004 0.000 0.267 68 Q C 0.879 176.817 176.000 -0.102 0.000 0.999 68 Q CA 0.446 56.207 55.803 -0.069 0.000 0.886 68 Q CB 1.467 30.169 28.738 -0.061 0.000 1.243 68 Q HN 0.887 nan 8.270 nan 0.000 0.415 69 A N 2.483 125.250 122.820 -0.089 0.000 1.940 69 A HA -0.220 4.103 4.320 0.004 0.000 0.219 69 A C 2.071 179.573 177.584 -0.137 0.000 1.176 69 A CA 2.106 54.072 52.037 -0.118 0.000 0.631 69 A CB -0.474 18.486 19.000 -0.066 0.000 0.814 69 A HN 0.813 nan 8.150 nan 0.000 0.446 70 S N 0.014 115.657 115.700 -0.096 0.000 2.399 70 S HA -0.174 4.298 4.470 0.004 0.000 0.231 70 S C 1.361 175.887 174.600 -0.124 0.000 1.022 70 S CA 1.383 59.529 58.200 -0.089 0.000 0.983 70 S CB -0.436 62.730 63.200 -0.057 0.000 0.803 70 S HN 0.551 nan 8.310 nan 0.000 0.480 71 D N 1.120 121.438 120.400 -0.136 0.000 2.194 71 D HA 0.018 4.661 4.640 0.004 0.000 0.204 71 D C 1.819 177.967 176.300 -0.253 0.000 0.964 71 D CA 0.966 54.874 54.000 -0.153 0.000 0.846 71 D CB -0.280 40.449 40.800 -0.118 0.000 0.962 71 D HN 0.493 nan 8.370 nan 0.000 0.490 72 M N 0.407 119.798 119.600 -0.348 0.000 2.086 72 M HA -0.137 4.346 4.480 0.004 0.000 0.261 72 M C 2.026 177.832 176.300 -0.823 0.000 1.067 72 M CA 1.285 56.187 55.300 -0.664 0.000 1.116 72 M CB 0.007 32.181 32.600 -0.710 0.000 1.348 72 M HN -0.112 nan 8.290 nan 0.000 0.407 73 I N 0.503 120.779 120.570 -0.489 0.000 2.163 73 I HA -0.349 3.823 4.170 0.004 0.000 0.243 73 I C 2.276 178.236 176.117 -0.263 0.000 1.085 73 I CA 1.605 62.717 61.300 -0.314 0.000 1.347 73 I CB -0.482 37.456 38.000 -0.103 0.000 1.044 73 I HN 0.327 nan 8.210 nan 0.000 0.408 74 K N 0.056 120.338 120.400 -0.196 0.000 2.057 74 K HA -0.159 4.164 4.320 0.004 0.000 0.207 74 K C 2.094 178.619 176.600 -0.126 0.000 1.049 74 K CA 1.232 57.444 56.287 -0.125 0.000 0.931 74 K CB -0.328 32.116 32.500 -0.093 0.000 0.714 74 K HN 0.168 nan 8.250 nan 0.000 0.440 75 V N 0.706 120.517 119.914 -0.171 0.000 2.548 75 V HA -0.166 3.957 4.120 0.004 0.000 0.249 75 V C 1.699 177.815 176.094 0.036 0.000 1.055 75 V CA 1.344 63.594 62.300 -0.083 0.000 1.065 75 V CB -0.385 31.386 31.823 -0.086 0.000 0.681 75 V HN 0.161 nan 8.190 nan 0.000 0.462 76 F N 0.959 120.736 119.950 -0.288 0.000 2.134 76 F HA -0.141 4.388 4.527 0.004 0.000 0.299 76 F C 2.486 177.994 175.800 -0.486 0.000 1.097 76 F CA 1.559 59.282 58.000 -0.463 0.000 1.264 76 F CB -1.489 36.948 39.000 -0.939 0.000 1.001 76 F HN 0.340 nan 8.300 nan 0.000 0.479 77 N N 0.873 119.404 118.700 -0.282 0.000 2.120 77 N HA -0.202 4.540 4.740 0.004 0.000 0.188 77 N C 1.783 177.330 175.510 0.062 0.000 1.024 77 N CA 1.271 54.292 53.050 -0.048 0.000 0.852 77 N CB -0.049 38.455 38.487 0.028 0.000 1.003 77 N HN 0.282 nan 8.380 nan 0.000 0.424 78 K N -0.485 119.936 120.400 0.036 0.000 2.097 78 K HA -0.165 4.157 4.320 0.004 0.000 0.206 78 K C 2.080 178.746 176.600 0.110 0.000 1.049 78 K CA 1.161 57.475 56.287 0.046 0.000 0.933 78 K CB -0.269 32.231 32.500 -0.000 0.000 0.717 78 K HN 0.394 nan 8.250 nan 0.000 0.442 79 H N 0.541 119.640 119.070 0.048 0.000 2.353 79 H HA -0.087 4.472 4.556 0.004 0.000 0.300 79 H C 2.117 177.543 175.328 0.163 0.000 1.090 79 H CA 1.613 57.718 56.048 0.094 0.000 1.327 79 H CB 0.115 29.933 29.762 0.092 0.000 1.383 79 H HN 0.253 nan 8.280 nan 0.000 0.508 80 I N -1.243 119.497 120.570 0.283 0.000 2.617 80 I HA -0.074 4.099 4.170 0.004 0.000 0.256 80 I C 1.506 177.763 176.117 0.233 0.000 1.167 80 I CA 1.009 62.464 61.300 0.257 0.000 1.469 80 I CB -0.044 38.092 38.000 0.225 0.000 1.098 80 I HN 0.071 nan 8.210 nan 0.000 0.436 81 E N 1.975 122.276 120.200 0.169 0.000 2.274 81 E HA -0.184 4.169 4.350 0.004 0.000 0.194 81 E C 1.964 178.598 176.600 0.057 0.000 0.996 81 E CA 0.804 57.267 56.400 0.106 0.000 0.840 81 E CB -0.261 29.484 29.700 0.076 0.000 0.772 81 E HN 0.639 nan 8.360 nan 0.000 0.491 82 K N 0.123 120.547 120.400 0.039 0.000 2.147 82 K HA -0.149 4.174 4.320 0.004 0.000 0.205 82 K C 0.846 177.280 176.600 -0.277 0.000 1.049 82 K CA 1.000 57.211 56.287 -0.127 0.000 0.936 82 K CB -0.048 32.348 32.500 -0.173 0.000 0.722 82 K HN 0.104 nan 8.250 nan 0.000 0.446 83 Y N 1.583 121.913 120.300 0.050 0.000 2.495 83 Y HA 0.147 4.700 4.550 0.005 0.000 0.293 83 Y C -0.384 175.537 175.900 0.036 0.000 1.186 83 Y CA 0.072 58.191 58.100 0.031 0.000 1.266 83 Y CB 0.151 38.618 38.460 0.013 0.000 1.101 83 Y HN 0.153 nan 8.280 nan 0.000 0.517 84 E N -0.774 119.488 120.200 0.104 0.000 2.360 84 E HA -0.195 4.157 4.350 0.004 0.000 0.238 84 E C -0.684 175.979 176.600 0.104 0.000 1.186 84 E CA 0.128 56.580 56.400 0.085 0.000 0.719 84 E CB -1.678 28.060 29.700 0.063 0.000 1.236 84 E HN 0.070 nan 8.360 nan 0.000 0.386 85 V N 1.940 121.923 119.914 0.115 0.000 2.470 85 V HA 0.171 4.294 4.120 0.004 0.000 0.276 85 V C -1.138 174.983 176.094 0.045 0.000 1.040 85 V CA -1.028 61.323 62.300 0.086 0.000 1.008 85 V CB 0.601 32.473 31.823 0.081 0.000 0.990 85 V HN 0.117 nan 8.190 nan 0.000 0.477 86 P HA 0.226 nan 4.420 nan 0.000 0.276 86 P C -0.922 176.328 177.300 -0.085 0.000 1.230 86 P CA -0.054 63.036 63.100 -0.018 0.000 0.776 86 P CB 1.373 33.069 31.700 -0.007 0.000 0.888 87 V N 4.995 124.871 119.914 -0.064 0.000 2.444 87 V HA 0.336 4.458 4.120 0.004 0.000 0.294 87 V C 0.372 176.408 176.094 -0.096 0.000 1.022 87 V CA -0.649 61.599 62.300 -0.086 0.000 0.850 87 V CB 1.607 33.414 31.823 -0.028 0.000 0.992 87 V HN 0.421 nan 8.190 nan 0.000 0.426 88 L N 5.618 126.753 121.223 -0.146 0.000 2.307 88 L HA 0.554 4.896 4.340 0.004 0.000 0.284 88 L C -0.557 176.264 176.870 -0.082 0.000 1.023 88 L CA -0.555 54.212 54.840 -0.121 0.000 0.810 88 L CB 1.729 43.669 42.059 -0.198 0.000 1.231 88 L HN 0.460 nan 8.230 nan 0.000 0.423 89 L N 3.935 125.133 121.223 -0.041 0.000 2.282 89 L HA 0.446 4.788 4.340 0.004 0.000 0.287 89 L C -0.664 176.199 176.870 -0.012 0.000 1.075 89 L CA 0.069 54.892 54.840 -0.028 0.000 0.839 89 L CB 0.512 42.564 42.059 -0.013 0.000 1.219 89 L HN 0.583 nan 8.230 nan 0.000 0.434 90 D N 2.430 122.821 120.400 -0.015 0.000 2.713 90 D HA 0.467 5.110 4.640 0.004 0.000 0.306 90 D C -1.143 175.158 176.300 0.002 0.000 1.299 90 D CA -0.431 53.575 54.000 0.010 0.000 0.823 90 D CB 1.798 42.624 40.800 0.044 0.000 1.353 90 D HN 0.135 nan 8.370 nan 0.000 0.447 91 I N 1.021 121.603 120.570 0.020 0.000 2.392 91 I HA 0.374 4.546 4.170 0.004 0.000 0.295 91 I C -0.086 176.065 176.117 0.057 0.000 0.985 91 I CA -0.989 60.322 61.300 0.018 0.000 1.221 91 I CB 1.888 39.902 38.000 0.023 0.000 1.366 91 I HN 0.072 nan 8.210 nan 0.000 0.467 92 V N 6.485 126.440 119.914 0.068 0.000 2.407 92 V HA 0.166 4.288 4.120 0.004 0.000 0.278 92 V C 0.681 176.908 176.094 0.222 0.000 1.037 92 V CA -0.070 62.312 62.300 0.138 0.000 0.900 92 V CB 1.300 33.209 31.823 0.144 0.000 0.983 92 V HN 0.816 nan 8.190 nan 0.000 0.459 93 E N 2.971 123.277 120.200 0.176 0.000 2.340 93 E HA 0.191 4.543 4.350 0.004 0.000 0.198 93 E C 0.127 176.772 176.600 0.076 0.000 0.961 93 E CA 0.086 56.577 56.400 0.152 0.000 0.905 93 E CB 0.759 30.508 29.700 0.081 0.000 0.884 93 E HN 0.437 nan 8.360 nan 0.000 0.491 94 K N 0.578 121.013 120.400 0.058 0.000 2.562 94 K HA 0.417 4.740 4.320 0.004 0.000 0.267 94 K C -2.022 174.577 176.600 -0.001 0.000 0.938 94 K CA -0.272 55.988 56.287 -0.045 0.000 0.840 94 K CB 1.641 34.121 32.500 -0.033 0.000 1.390 94 K HN -0.114 nan 8.250 nan 0.000 0.428 95 I N 2.690 123.227 120.570 -0.056 0.000 2.420 95 I HA 0.314 4.486 4.170 0.004 0.000 0.282 95 I C -0.569 175.581 176.117 0.055 0.000 1.019 95 I CA -0.621 60.687 61.300 0.012 0.000 1.130 95 I CB 1.748 39.716 38.000 -0.054 0.000 1.262 95 I HN 0.536 nan 8.210 nan 0.000 0.454 96 E N 6.660 126.935 120.200 0.125 0.000 2.191 96 E HA 0.388 4.741 4.350 0.004 0.000 0.274 96 E C -1.352 175.369 176.600 0.202 0.000 0.948 96 E CA -0.473 55.999 56.400 0.121 0.000 0.802 96 E CB 2.146 31.884 29.700 0.064 0.000 1.137 96 E HN 0.691 nan 8.360 nan 0.000 0.397 102 F N 0.283 120.284 119.950 0.085 0.000 2.432 102 F HA 0.582 5.111 4.527 0.004 0.000 0.329 102 F C -0.085 175.764 175.800 0.083 0.000 1.076 102 F CA -0.834 57.208 58.000 0.070 0.000 1.018 102 F CB 2.028 41.071 39.000 0.071 0.000 1.201 102 F HN 0.237 nan 8.300 nan 0.000 0.489 103 V N 3.116 123.191 119.914 0.268 0.000 2.409 103 V HA 0.414 4.536 4.120 0.004 0.000 0.291 103 V C -0.724 175.477 176.094 0.178 0.000 1.020 103 V CA -0.811 61.595 62.300 0.177 0.000 0.848 103 V CB 1.578 33.459 31.823 0.096 0.000 0.990 103 V HN 0.488 nan 8.190 nan 0.000 0.430 104 V N 5.759 125.788 119.914 0.192 0.000 2.328 104 V HA 0.401 4.523 4.120 0.004 0.000 0.278 104 V C 0.122 176.314 176.094 0.162 0.000 1.021 104 V CA -0.832 61.578 62.300 0.184 0.000 0.838 104 V CB 1.258 33.214 31.823 0.223 0.000 0.999 104 V HN 0.781 nan 8.190 nan 0.000 0.447 105 K N 3.392 123.860 120.400 0.113 0.000 2.240 105 K HA 0.523 4.846 4.320 0.004 0.000 0.271 105 K C 0.297 176.962 176.600 0.108 0.000 1.018 105 K CA -0.393 55.940 56.287 0.077 0.000 0.874 105 K CB 1.697 34.221 32.500 0.041 0.000 1.098 105 K HN 0.807 nan 8.250 nan 0.000 0.458 106 T N -1.201 113.425 114.554 0.120 0.000 2.934 106 T HA 0.191 4.543 4.350 0.004 0.000 0.283 106 T C 1.100 175.851 174.700 0.085 0.000 1.005 106 T CA -0.845 61.335 62.100 0.133 0.000 1.041 106 T CB 1.788 70.778 68.868 0.203 0.000 1.042 106 T HN 0.597 nan 8.240 nan 0.000 0.505 107 K N 0.330 120.776 120.400 0.076 0.000 2.148 107 K HA -0.001 4.322 4.320 0.004 0.000 0.204 107 K C 1.735 178.364 176.600 0.048 0.000 1.050 107 K CA 1.035 57.355 56.287 0.055 0.000 0.942 107 K CB 0.078 32.606 32.500 0.048 0.000 0.724 107 K HN 0.667 nan 8.250 nan 0.000 0.446 108 R N -1.497 119.039 120.500 0.060 0.000 2.556 108 R HA 0.162 4.505 4.340 0.004 0.000 0.276 108 R C 0.574 176.916 176.300 0.070 0.000 0.931 108 R CA -0.022 56.111 56.100 0.054 0.000 1.061 108 R CB 0.711 31.039 30.300 0.046 0.000 1.432 108 R HN -0.095 nan 8.270 nan 0.000 0.547 109 K N 0.758 121.224 120.400 0.109 0.000 2.506 109 K HA 0.289 4.612 4.320 0.004 0.000 0.204 109 K C 0.150 176.819 176.600 0.116 0.000 1.045 109 K CA 0.269 56.647 56.287 0.152 0.000 1.074 109 K CB 1.849 34.489 32.500 0.233 0.000 0.842 109 K HN 0.272 nan 8.250 nan 0.000 0.514 110 G N 2.520 111.326 108.800 0.009 0.000 2.627 110 G HA2 -0.250 3.712 3.960 0.004 0.000 0.214 110 G HA3 -0.250 3.712 3.960 0.004 0.000 0.214 110 G C -1.078 173.639 174.900 -0.304 0.000 1.331 110 G CA -0.611 44.395 45.100 -0.157 0.000 0.891 110 G HN 0.343 nan 8.290 nan 0.000 0.539 111 E N -1.174 118.726 120.200 -0.499 0.000 2.221 111 E HA 0.804 5.157 4.350 0.004 0.000 0.268 111 E C -1.176 174.893 176.600 -0.885 0.000 0.933 111 E CA -1.059 55.070 56.400 -0.451 0.000 0.809 111 E CB 1.848 31.446 29.700 -0.170 0.000 1.190 111 E HN 0.510 nan 8.360 nan 0.000 0.406 112 F N 0.028 120.053 119.950 0.124 0.000 2.599 112 F HA 0.465 4.995 4.527 0.004 0.000 0.311 112 F C 0.049 175.970 175.800 0.203 0.000 1.076 112 F CA -1.169 56.947 58.000 0.193 0.000 0.937 112 F CB 1.956 41.094 39.000 0.230 0.000 1.282 112 F HN 0.190 nan 8.300 nan 0.000 0.460 113 K N 1.404 122.040 120.400 0.394 0.000 2.166 113 K HA 0.943 5.266 4.320 0.004 0.000 0.245 113 K C -0.974 175.848 176.600 0.370 0.000 0.967 113 K CA -0.919 55.545 56.287 0.296 0.000 0.863 113 K CB 2.262 34.868 32.500 0.176 0.000 1.107 113 K HN 0.772 nan 8.250 nan 0.000 0.436 114 A N 0.895 123.914 122.820 0.332 0.000 2.605 114 A HA 0.301 4.623 4.320 0.004 0.000 0.294 114 A C -0.477 177.326 177.584 0.366 0.000 1.062 114 A CA -0.592 51.660 52.037 0.359 0.000 0.682 114 A CB 1.118 20.337 19.000 0.365 0.000 1.278 114 A HN 0.633 nan 8.150 nan 0.000 0.410 115 D N 0.469 121.070 120.400 0.334 0.000 2.249 115 D HA 0.092 4.735 4.640 0.004 0.000 0.205 115 D C 0.879 177.503 176.300 0.539 0.000 0.962 115 D CA 2.068 56.280 54.000 0.353 0.000 0.860 115 D CB 0.308 41.273 40.800 0.276 0.000 0.955 115 D HN 0.735 nan 8.370 nan 0.000 0.505 116 S N -1.116 114.862 115.700 0.463 0.000 2.607 116 S HA 0.664 5.137 4.470 0.004 0.000 0.273 116 S C -0.868 173.831 174.600 0.165 0.000 1.148 116 S CA -0.867 57.557 58.200 0.374 0.000 0.833 116 S CB 2.679 66.123 63.200 0.407 0.000 1.130 116 S HN -0.184 nan 8.310 nan 0.000 0.470 117 V N 1.356 121.251 119.914 -0.033 0.000 2.760 117 V HA 0.555 4.677 4.120 0.004 0.000 0.309 117 V C -1.031 175.081 176.094 0.029 0.000 1.077 117 V CA -0.625 61.622 62.300 -0.088 0.000 0.910 117 V CB 1.675 33.293 31.823 -0.342 0.000 1.008 117 V HN 0.918 nan 8.190 nan 0.000 0.424 118 I N 5.109 125.710 120.570 0.051 0.000 2.389 118 I HA 0.445 4.618 4.170 0.004 0.000 0.288 118 I C -0.735 175.385 176.117 0.005 0.000 0.999 118 I CA -0.441 60.908 61.300 0.081 0.000 1.129 118 I CB 1.691 39.736 38.000 0.075 0.000 1.288 118 I HN 0.336 nan 8.210 nan 0.000 0.444 119 L N 5.953 127.176 121.223 -0.001 0.000 2.264 119 L HA 0.538 4.881 4.340 0.004 0.000 0.289 119 L C 0.775 177.613 176.870 -0.053 0.000 1.044 119 L CA -0.193 54.622 54.840 -0.040 0.000 0.807 119 L CB 1.236 43.282 42.059 -0.023 0.000 1.192 119 L HN 0.795 nan 8.230 nan 0.000 0.425 120 G N 3.593 112.339 108.800 -0.090 0.000 4.951 120 G HA2 0.265 4.227 3.960 0.004 0.000 0.282 120 G HA3 0.265 4.227 3.960 0.004 0.000 0.282 120 G C 0.696 175.525 174.900 -0.119 0.000 1.301 120 G CA -0.225 44.823 45.100 -0.086 0.000 0.975 120 G HN 0.765 nan 8.290 nan 0.000 0.589 121 I N -1.992 118.487 120.570 -0.151 0.000 3.684 121 I HA 0.395 4.567 4.170 0.004 0.000 0.304 121 I C 1.293 177.324 176.117 -0.144 0.000 1.278 121 I CA 0.266 61.447 61.300 -0.198 0.000 1.272 121 I CB -0.202 37.583 38.000 -0.360 0.000 1.029 121 I HN 0.310 nan 8.210 nan 0.000 0.458 122 G N 2.032 110.777 108.800 -0.093 0.000 2.578 122 G HA2 -0.235 3.727 3.960 0.004 0.000 0.275 122 G HA3 -0.235 3.727 3.960 0.004 0.000 0.275 122 G C -0.088 174.782 174.900 -0.049 0.000 1.271 122 G CA 1.035 46.100 45.100 -0.058 0.000 0.941 122 G HN 1.146 nan 8.290 nan 0.000 0.564 123 V N -3.983 115.919 119.914 -0.021 0.000 3.130 123 V HA 0.920 5.042 4.120 0.004 0.000 0.310 123 V C -0.454 175.714 176.094 0.123 0.000 1.158 123 V CA -1.183 61.136 62.300 0.030 0.000 1.029 123 V CB 2.064 33.932 31.823 0.075 0.000 1.057 123 V HN 0.869 nan 8.190 nan 0.000 0.436 124 K N 1.899 122.379 120.400 0.133 0.000 2.183 124 K HA 0.488 4.811 4.320 0.004 0.000 0.274 124 K C -0.025 176.665 176.600 0.151 0.000 1.009 124 K CA -0.455 55.895 56.287 0.105 0.000 0.888 124 K CB 1.171 33.679 32.500 0.013 0.000 1.078 124 K HN 0.813 nan 8.250 nan 0.000 0.459 125 R N 3.127 123.644 120.500 0.029 0.000 2.489 125 R HA 0.096 4.438 4.340 0.004 0.000 0.287 125 R C -0.494 175.586 176.300 -0.367 0.000 1.053 125 R CA -0.077 55.779 56.100 -0.406 0.000 1.036 125 R CB 0.466 30.518 30.300 -0.414 0.000 0.966 125 R HN 0.559 nan 8.270 nan 0.000 0.432 126 R N 3.481 123.712 120.500 -0.449 0.000 2.491 126 R HA 0.085 4.428 4.340 0.004 0.000 0.283 126 R C -0.202 175.994 176.300 -0.174 0.000 1.072 126 R CA 0.164 56.127 56.100 -0.228 0.000 1.048 126 R CB 0.799 30.993 30.300 -0.177 0.000 0.983 126 R HN 0.483 nan 8.270 nan 0.000 0.450 127 K N 2.585 122.926 120.400 -0.098 0.000 2.130 127 K HA 0.105 4.428 4.320 0.004 0.000 0.268 127 K C 0.537 177.132 176.600 -0.007 0.000 0.983 127 K CA -0.607 55.651 56.287 -0.047 0.000 0.893 127 K CB 1.457 33.932 32.500 -0.041 0.000 1.066 127 K HN 0.237 nan 8.250 nan 0.000 0.450 128 L N 1.902 123.143 121.223 0.030 0.000 2.127 128 L HA 0.110 4.453 4.340 0.004 0.000 0.203 128 L C 0.590 177.473 176.870 0.022 0.000 1.080 128 L CA 1.710 56.569 54.840 0.031 0.000 0.768 128 L CB -0.489 41.601 42.059 0.050 0.000 0.924 128 L HN 1.064 nan 8.230 nan 0.000 0.444 129 G N 0.371 109.188 108.800 0.027 0.000 2.462 129 G HA2 -0.011 3.951 3.960 0.004 0.000 0.283 129 G HA3 -0.011 3.951 3.960 0.004 0.000 0.283 129 G C -0.285 174.627 174.900 0.020 0.000 1.043 129 G CA 0.353 45.465 45.100 0.019 0.000 1.300 129 G HN 1.042 nan 8.290 nan 0.000 0.518 130 V N -1.072 118.859 119.914 0.028 0.000 3.048 130 V HA 0.886 5.009 4.120 0.004 0.000 0.303 130 V C -2.414 173.702 176.094 0.036 0.000 1.214 130 V CA -2.610 59.706 62.300 0.026 0.000 0.984 130 V CB 2.105 33.942 31.823 0.023 0.000 1.054 130 V HN 0.265 nan 8.190 nan 0.000 0.430 131 P HA 0.428 nan 4.420 nan 0.000 0.265 131 P C 1.058 178.407 177.300 0.080 0.000 1.187 131 P CA 2.021 65.148 63.100 0.045 0.000 0.766 131 P CB 0.830 32.552 31.700 0.037 0.000 0.820 132 G N 1.907 110.768 108.800 0.102 0.000 2.345 132 G HA2 -0.320 3.642 3.960 0.004 0.000 0.218 132 G HA3 -0.320 3.642 3.960 0.004 0.000 0.218 132 G C 1.286 176.312 174.900 0.210 0.000 1.058 132 G CA 0.449 45.684 45.100 0.225 0.000 0.632 132 G HN 0.559 nan 8.290 nan 0.000 0.508 133 E N 0.702 120.976 120.200 0.123 0.000 2.130 133 E HA -0.205 4.147 4.350 0.004 0.000 0.196 133 E C 2.345 179.006 176.600 0.102 0.000 0.998 133 E CA 2.080 58.545 56.400 0.109 0.000 0.806 133 E CB -0.159 29.597 29.700 0.093 0.000 0.738 133 E HN 0.768 nan 8.360 nan 0.000 0.459 134 Q N 0.121 119.956 119.800 0.059 0.000 2.008 134 Q HA -0.143 4.200 4.340 0.004 0.000 0.196 134 Q C 2.270 178.255 176.000 -0.025 0.000 0.973 134 Q CA 1.141 56.958 55.803 0.024 0.000 0.826 134 Q CB -0.284 28.453 28.738 -0.003 0.000 0.894 134 Q HN 0.303 nan 8.270 nan 0.000 0.439 135 E N 0.423 120.566 120.200 -0.095 0.000 2.108 135 E HA -0.213 4.140 4.350 0.004 0.000 0.203 135 E C 0.709 177.056 176.600 -0.421 0.000 1.022 135 E CA 1.180 57.400 56.400 -0.301 0.000 0.823 135 E CB 0.013 29.443 29.700 -0.450 0.000 0.744 135 E HN 0.262 nan 8.360 nan 0.000 0.456 136 F N 0.175 120.120 119.950 -0.009 0.000 2.639 136 F HA 0.349 4.879 4.527 0.004 0.000 0.300 136 F C 0.564 176.350 175.800 -0.023 0.000 1.109 136 F CA -0.127 57.862 58.000 -0.018 0.000 1.335 136 F CB 0.162 39.144 39.000 -0.030 0.000 1.014 136 F HN -0.041 nan 8.300 nan 0.000 0.537 137 A N -0.003 122.879 122.820 0.102 0.000 2.483 137 A HA 0.406 4.729 4.320 0.004 0.000 0.238 137 A C 1.717 179.343 177.584 0.070 0.000 1.070 137 A CA 0.512 52.602 52.037 0.088 0.000 0.770 137 A CB -0.519 18.537 19.000 0.093 0.000 1.008 137 A HN 0.906 nan 8.150 nan 0.000 0.497 138 G N 1.256 110.090 108.800 0.056 0.000 2.225 138 G HA2 -0.315 3.648 3.960 0.004 0.000 0.272 138 G HA3 -0.315 3.648 3.960 0.004 0.000 0.272 138 G C 0.606 175.538 174.900 0.054 0.000 0.996 138 G CA 1.129 46.256 45.100 0.045 0.000 0.710 138 G HN 0.931 nan 8.290 nan 0.000 0.522 139 R N -1.105 119.449 120.500 0.090 0.000 2.668 139 R HA 0.459 4.802 4.340 0.004 0.000 0.435 139 R C 1.370 177.753 176.300 0.138 0.000 1.059 139 R CA 0.374 56.555 56.100 0.134 0.000 1.073 139 R CB 0.741 31.165 30.300 0.207 0.000 1.401 139 R HN 0.956 nan 8.270 nan 0.000 0.590 140 G N 0.667 109.513 108.800 0.076 0.000 2.370 140 G HA2 -0.099 3.864 3.960 0.004 0.000 0.174 140 G HA3 -0.099 3.864 3.960 0.004 0.000 0.174 140 G C -0.043 174.775 174.900 -0.135 0.000 1.002 140 G CA -0.708 44.413 45.100 0.035 0.000 0.730 140 G HN 0.123 nan 8.290 nan 0.000 0.497 141 I N 1.870 122.351 120.570 -0.149 0.000 2.441 141 I HA 0.673 4.846 4.170 0.004 0.000 0.295 141 I C -0.053 175.802 176.117 -0.436 0.000 0.994 141 I CA -0.809 60.294 61.300 -0.329 0.000 1.144 141 I CB 1.961 39.828 38.000 -0.222 0.000 1.314 141 I HN 0.136 nan 8.210 nan 0.000 0.445 142 S N 4.418 119.691 115.700 -0.712 0.000 2.546 142 S HA 0.511 4.984 4.470 0.004 0.000 0.274 142 S C -0.766 173.477 174.600 -0.595 0.000 1.121 142 S CA -0.421 57.430 58.200 -0.582 0.000 0.887 142 S CB 1.114 63.937 63.200 -0.628 0.000 1.094 142 S HN 0.469 nan 8.310 nan 0.000 0.474 143 Y N 1.379 121.687 120.300 0.013 0.000 2.636 143 Y HA 0.436 4.988 4.550 0.003 0.000 0.260 143 Y C 0.642 176.652 175.900 0.183 0.000 1.177 143 Y CA -0.595 57.561 58.100 0.092 0.000 1.209 143 Y CB 0.828 39.343 38.460 0.091 0.000 1.166 143 Y HN 0.628 nan 8.280 nan 0.000 0.531 144 C N -0.208 119.264 119.300 0.287 0.000 2.660 144 C HA 0.440 4.903 4.460 0.004 0.000 0.336 144 C C 1.350 176.513 174.990 0.289 0.000 1.058 144 C CA -0.298 58.874 59.018 0.258 0.000 1.368 144 C CB -0.385 27.470 27.740 0.190 0.000 1.884 144 C HN 0.477 nan 8.230 nan 0.000 0.454 145 S N 2.285 118.115 115.700 0.216 0.000 2.348 145 S HA -0.178 4.294 4.470 0.004 0.000 0.221 145 S C 2.065 176.663 174.600 -0.002 0.000 1.033 145 S CA 2.075 60.278 58.200 0.005 0.000 1.010 145 S CB -0.169 62.920 63.200 -0.185 0.000 0.891 145 S HN 1.263 nan 8.310 nan 0.000 0.442 146 V N 0.409 120.343 119.914 0.032 0.000 2.407 146 V HA -0.182 3.941 4.120 0.004 0.000 0.248 146 V C 2.070 178.197 176.094 0.054 0.000 1.055 146 V CA 1.862 64.189 62.300 0.045 0.000 1.049 146 V CB -1.575 30.295 31.823 0.078 0.000 0.662 146 V HN 0.616 nan 8.190 nan 0.000 0.455 147 C N 0.809 120.154 119.300 0.074 0.000 2.466 147 C HA 0.011 4.474 4.460 0.004 0.000 0.278 147 C C 2.233 177.275 174.990 0.088 0.000 1.288 147 C CA 0.967 60.027 59.018 0.070 0.000 1.722 147 C CB -1.128 26.658 27.740 0.077 0.000 2.017 147 C HN 0.625 nan 8.230 nan 0.000 0.488 148 D N 0.505 121.010 120.400 0.176 0.000 2.369 148 D HA 0.198 4.840 4.640 0.004 0.000 0.211 148 D C 1.997 178.476 176.300 0.299 0.000 1.077 148 D CA 0.635 54.795 54.000 0.267 0.000 0.842 148 D CB -0.161 40.892 40.800 0.423 0.000 0.947 148 D HN 0.423 nan 8.370 nan 0.000 0.509 149 A N 1.961 124.818 122.820 0.062 0.000 1.948 149 A HA -0.128 4.194 4.320 0.004 0.000 0.220 149 A C -0.330 176.937 177.584 -0.529 0.000 1.177 149 A CA 1.230 53.175 52.037 -0.154 0.000 0.636 149 A CB -1.330 17.536 19.000 -0.224 0.000 0.815 149 A HN 0.146 nan 8.150 nan 0.000 0.449 150 P HA -0.057 nan 4.420 nan 0.000 0.228 150 P C 0.835 177.955 177.300 -0.301 0.000 1.151 150 P CA 0.696 63.303 63.100 -0.822 0.000 0.770 150 P CB -0.062 31.393 31.700 -0.408 0.000 0.786 151 L N -3.273 117.858 121.223 -0.154 0.000 2.591 151 L HA 0.131 4.473 4.340 0.004 0.000 0.228 151 L C 0.577 177.123 176.870 -0.539 0.000 1.133 151 L CA 0.385 55.053 54.840 -0.286 0.000 0.880 151 L CB -0.335 41.528 42.059 -0.327 0.000 1.033 151 L HN -0.071 nan 8.230 nan 0.000 0.450 152 F N -0.095 119.845 119.950 -0.017 0.000 2.850 152 F HA 0.246 4.776 4.527 0.004 0.000 0.329 152 F C 0.578 176.426 175.800 0.080 0.000 1.182 152 F CA -0.874 57.161 58.000 0.059 0.000 1.270 152 F CB 0.136 39.224 39.000 0.148 0.000 0.979 152 F HN -0.204 nan 8.300 nan 0.000 0.506 153 K N 1.582 122.078 120.400 0.161 0.000 2.436 153 K HA 0.016 4.339 4.320 0.004 0.000 0.282 153 K C 0.437 177.124 176.600 0.144 0.000 1.044 153 K CA 0.306 56.722 56.287 0.215 0.000 1.028 153 K CB -0.081 32.536 32.500 0.196 0.000 0.919 153 K HN 0.190 nan 8.250 nan 0.000 0.474 154 N N 2.242 121.027 118.700 0.142 0.000 2.754 154 N HA -0.198 4.544 4.740 0.004 0.000 0.248 154 N C -0.955 174.620 175.510 0.108 0.000 1.093 154 N CA 0.978 54.087 53.050 0.100 0.000 0.699 154 N CB -0.608 37.920 38.487 0.068 0.000 1.016 154 N HN 0.557 nan 8.380 nan 0.000 0.552 155 R N -0.441 120.154 120.500 0.159 0.000 2.854 155 R HA 0.614 4.957 4.340 0.004 0.000 0.271 155 R C -0.134 176.275 176.300 0.182 0.000 0.994 155 R CA -0.803 55.409 56.100 0.187 0.000 0.945 155 R CB 1.760 32.238 30.300 0.296 0.000 1.194 155 R HN -0.112 nan 8.270 nan 0.000 0.476 156 V N 2.384 122.399 119.914 0.167 0.000 2.481 156 V HA 0.410 4.533 4.120 0.004 0.000 0.286 156 V C 0.248 176.447 176.094 0.175 0.000 1.042 156 V CA -0.472 61.923 62.300 0.158 0.000 0.928 156 V CB 1.501 33.432 31.823 0.180 0.000 0.986 156 V HN 0.621 nan 8.190 nan 0.000 0.462 157 V N 1.750 121.760 119.914 0.160 0.000 3.130 157 V HA 1.057 5.179 4.120 0.004 0.000 0.310 157 V C -0.383 175.827 176.094 0.193 0.000 1.158 157 V CA -0.898 61.488 62.300 0.144 0.000 1.029 157 V CB 1.934 33.819 31.823 0.103 0.000 1.057 157 V HN 1.104 nan 8.190 nan 0.000 0.436 158 A N 1.367 124.289 122.820 0.171 0.000 2.365 158 A HA 0.929 5.251 4.320 0.004 0.000 0.318 158 A C -0.921 176.757 177.584 0.157 0.000 1.091 158 A CA -0.754 51.387 52.037 0.174 0.000 0.763 158 A CB 1.911 20.975 19.000 0.107 0.000 1.248 158 A HN 1.447 nan 8.150 nan 0.000 0.442 159 V N 2.979 122.962 119.914 0.116 0.000 2.540 159 V HA 0.425 4.548 4.120 0.004 0.000 0.302 159 V C -0.604 175.536 176.094 0.078 0.000 1.035 159 V CA -0.194 62.158 62.300 0.086 0.000 0.873 159 V CB 1.508 33.328 31.823 -0.005 0.000 0.992 159 V HN 0.732 nan 8.190 nan 0.000 0.428 160 I N 4.230 124.845 120.570 0.074 0.000 2.362 160 I HA 0.868 5.040 4.170 0.004 0.000 0.289 160 I C 0.572 176.736 176.117 0.078 0.000 0.994 160 I CA -0.060 61.286 61.300 0.076 0.000 1.158 160 I CB 1.592 39.627 38.000 0.057 0.000 1.315 160 I HN 0.849 nan 8.210 nan 0.000 0.451 161 G N 3.369 112.232 108.800 0.105 0.000 2.326 161 G HA2 0.315 4.277 3.960 0.004 0.000 0.413 161 G HA3 0.315 4.277 3.960 0.004 0.000 0.413 161 G C -0.295 174.592 174.900 -0.021 0.000 1.444 161 G CA -0.285 44.866 45.100 0.086 0.000 1.002 161 G HN 0.827 nan 8.290 nan 0.000 0.649 162 G N -0.850 107.847 108.800 -0.171 0.000 4.299 162 G HA2 0.682 4.644 3.960 0.004 0.000 0.290 162 G HA3 0.682 4.644 3.960 0.004 0.000 0.290 162 G C 0.564 175.386 174.900 -0.129 0.000 1.019 162 G CA 1.150 45.983 45.100 -0.447 0.000 0.790 162 G HN 1.392 nan 8.290 nan 0.000 0.452 163 G N -0.310 108.455 108.800 -0.058 0.000 2.795 163 G HA2 0.419 4.382 3.960 0.004 0.000 0.267 163 G HA3 0.419 4.382 3.960 0.004 0.000 0.267 163 G C 0.358 175.236 174.900 -0.038 0.000 1.362 163 G CA -0.158 44.941 45.100 -0.002 0.000 1.048 163 G HN -0.095 nan 8.290 nan 0.000 0.547 164 D N -0.121 120.279 120.400 0.000 0.000 2.116 164 D HA -0.127 4.516 4.640 0.004 0.000 0.193 164 D C 2.740 178.944 176.300 -0.160 0.000 0.998 164 D CA 1.779 55.739 54.000 -0.066 0.000 0.836 164 D CB -0.202 40.599 40.800 0.001 0.000 0.951 164 D HN 0.216 nan 8.370 nan 0.000 0.449 165 S N 0.294 115.959 115.700 -0.058 0.000 2.368 165 S HA -0.128 4.344 4.470 0.004 0.000 0.225 165 S C 2.064 176.621 174.600 -0.071 0.000 1.030 165 S CA 1.124 59.303 58.200 -0.036 0.000 0.999 165 S CB -0.182 63.062 63.200 0.074 0.000 0.844 165 S HN 0.390 nan 8.310 nan 0.000 0.459 166 A N 1.811 124.584 122.820 -0.077 0.000 1.855 166 A HA 0.018 4.340 4.320 0.004 0.000 0.215 166 A C 2.060 179.533 177.584 -0.185 0.000 1.191 166 A CA 1.014 52.989 52.037 -0.103 0.000 0.613 166 A CB -0.688 18.255 19.000 -0.095 0.000 0.829 166 A HN 0.366 nan 8.150 nan 0.000 0.442 167 L N -0.312 120.761 121.223 -0.251 0.000 2.017 167 L HA -0.164 4.179 4.340 0.004 0.000 0.208 167 L C 2.475 179.187 176.870 -0.264 0.000 1.073 167 L CA 2.216 56.883 54.840 -0.289 0.000 0.745 167 L CB -1.417 40.478 42.059 -0.274 0.000 0.894 167 L HN 0.588 nan 8.230 nan 0.000 0.432 168 E N -0.532 119.456 120.200 -0.352 0.000 2.106 168 E HA -0.151 4.201 4.350 0.004 0.000 0.192 168 E C 2.110 178.594 176.600 -0.194 0.000 0.984 168 E CA 0.896 57.094 56.400 -0.337 0.000 0.806 168 E CB -0.021 29.439 29.700 -0.400 0.000 0.750 168 E HN 0.505 nan 8.360 nan 0.000 0.458 169 G N 0.905 109.601 108.800 -0.174 0.000 2.433 169 G HA2 -0.291 3.671 3.960 0.004 0.000 0.216 169 G HA3 -0.291 3.671 3.960 0.004 0.000 0.216 169 G C 1.651 176.428 174.900 -0.204 0.000 1.186 169 G CA 0.963 45.957 45.100 -0.176 0.000 0.779 169 G HN 0.385 nan 8.290 nan 0.000 0.543 170 A N 0.695 123.408 122.820 -0.178 0.000 1.978 170 A HA -0.074 4.248 4.320 0.004 0.000 0.220 170 A C 2.161 179.685 177.584 -0.101 0.000 1.170 170 A CA 2.361 54.314 52.037 -0.140 0.000 0.636 170 A CB -0.410 18.525 19.000 -0.107 0.000 0.810 170 A HN 0.447 nan 8.150 nan 0.000 0.448 171 E N 0.222 120.364 120.200 -0.097 0.000 2.017 171 E HA -0.162 4.190 4.350 0.004 0.000 0.193 171 E C 1.785 178.358 176.600 -0.045 0.000 0.997 171 E CA 1.615 57.980 56.400 -0.059 0.000 0.804 171 E CB -0.421 29.245 29.700 -0.056 0.000 0.757 171 E HN 0.586 nan 8.360 nan 0.000 0.448 172 I N -0.282 120.261 120.570 -0.046 0.000 2.315 172 I HA -0.177 3.996 4.170 0.004 0.000 0.248 172 I C 1.986 178.146 176.117 0.072 0.000 1.117 172 I CA 0.849 62.163 61.300 0.023 0.000 1.404 172 I CB 0.037 38.067 38.000 0.050 0.000 1.071 172 I HN 0.183 nan 8.210 nan 0.000 0.419 173 L N 0.492 121.684 121.223 -0.052 0.000 2.141 173 L HA -0.178 4.164 4.340 0.004 0.000 0.209 173 L C 2.782 179.650 176.870 -0.004 0.000 1.094 173 L CA 1.463 56.259 54.840 -0.074 0.000 0.763 173 L CB -0.606 41.260 42.059 -0.322 0.000 0.908 173 L HN 0.416 nan 8.230 nan 0.000 0.437 174 S N -1.590 114.091 115.700 -0.032 0.000 2.419 174 S HA -0.147 4.326 4.470 0.004 0.000 0.233 174 S C 2.028 176.615 174.600 -0.021 0.000 1.016 174 S CA 1.378 59.562 58.200 -0.028 0.000 0.974 174 S CB -0.240 62.938 63.200 -0.036 0.000 0.786 174 S HN 0.328 nan 8.310 nan 0.000 0.492 175 S N 0.245 115.927 115.700 -0.030 0.000 2.406 175 S HA 0.130 4.603 4.470 0.004 0.000 0.228 175 S C 1.356 175.867 174.600 -0.149 0.000 1.020 175 S CA 0.898 59.031 58.200 -0.112 0.000 0.965 175 S CB -0.399 62.691 63.200 -0.183 0.000 0.798 175 S HN 0.693 nan 8.310 nan 0.000 0.488 176 Y N 1.611 121.904 120.300 -0.012 0.000 2.301 176 Y HA 0.254 4.806 4.550 0.003 0.000 0.295 176 Y C 1.680 177.600 175.900 0.033 0.000 1.126 176 Y CA 0.208 58.319 58.100 0.017 0.000 1.154 176 Y CB -0.387 38.098 38.460 0.041 0.000 1.075 176 Y HN 0.065 nan 8.280 nan 0.000 0.534 177 S N -0.221 115.605 115.700 0.210 0.000 2.614 177 S HA 0.021 4.494 4.470 0.004 0.000 0.265 177 S C 1.338 175.984 174.600 0.077 0.000 1.303 177 S CA 0.103 58.391 58.200 0.147 0.000 1.000 177 S CB 1.174 64.439 63.200 0.108 0.000 0.935 177 S HN 0.262 nan 8.310 nan 0.000 0.551 178 T N 1.442 116.041 114.554 0.074 0.000 2.674 178 T HA -0.024 4.329 4.350 0.004 0.000 0.265 178 T C 0.716 175.415 174.700 -0.002 0.000 1.039 178 T CA 1.233 63.356 62.100 0.039 0.000 1.150 178 T CB -0.124 68.775 68.868 0.052 0.000 0.864 178 T HN 0.568 nan 8.240 nan 0.000 0.427 179 K N 0.036 120.427 120.400 -0.015 0.000 2.562 179 K HA 0.495 4.818 4.320 0.004 0.000 0.267 179 K C -2.318 174.208 176.600 -0.124 0.000 0.938 179 K CA -0.580 55.645 56.287 -0.104 0.000 0.840 179 K CB 2.147 34.542 32.500 -0.176 0.000 1.390 179 K HN -0.118 nan 8.250 nan 0.000 0.428 180 V N 3.667 123.472 119.914 -0.181 0.000 2.409 180 V HA 0.382 4.505 4.120 0.004 0.000 0.291 180 V C -1.339 174.651 176.094 -0.174 0.000 1.020 180 V CA -0.705 61.524 62.300 -0.119 0.000 0.848 180 V CB 1.119 32.901 31.823 -0.068 0.000 0.990 180 V HN 0.621 nan 8.190 nan 0.000 0.430 181 Y N 4.909 125.242 120.300 0.054 0.000 2.367 181 Y HA 0.490 5.043 4.550 0.004 0.000 0.342 181 Y C 0.012 175.961 175.900 0.082 0.000 0.979 181 Y CA -0.598 57.550 58.100 0.081 0.000 1.161 181 Y CB 1.445 39.941 38.460 0.060 0.000 1.155 181 Y HN 0.516 nan 8.280 nan 0.000 0.503 182 L N 6.430 127.793 121.223 0.234 0.000 2.270 182 L HA 0.480 4.823 4.340 0.004 0.000 0.286 182 L C -0.821 176.154 176.870 0.175 0.000 1.059 182 L CA -0.411 54.514 54.840 0.142 0.000 0.839 182 L CB -0.374 41.706 42.059 0.034 0.000 1.221 182 L HN 0.449 nan 8.230 nan 0.000 0.431 183 I N 5.059 125.723 120.570 0.157 0.000 2.325 183 I HA 0.288 4.460 4.170 0.004 0.000 0.291 183 I C -0.634 175.595 176.117 0.187 0.000 1.019 183 I CA -0.490 60.900 61.300 0.150 0.000 1.302 183 I CB 0.776 38.840 38.000 0.105 0.000 1.401 183 I HN 0.619 nan 8.210 nan 0.000 0.485 184 H N 5.782 124.864 119.070 0.020 0.000 2.771 184 H HA 0.357 4.916 4.556 0.005 0.000 0.361 184 H C 0.393 175.679 175.328 -0.070 0.000 1.108 184 H CA -1.263 54.770 56.048 -0.026 0.000 1.201 184 H CB 1.489 31.198 29.762 -0.088 0.000 1.681 184 H HN 0.571 nan 8.280 nan 0.000 0.534 185 R N 2.905 123.198 120.500 -0.346 0.000 2.316 185 R HA 0.192 4.534 4.340 0.004 0.000 0.202 185 R C 0.142 176.158 176.300 -0.473 0.000 1.029 185 R CA 0.295 56.200 56.100 -0.326 0.000 1.018 185 R CB 0.358 30.549 30.300 -0.182 0.000 0.888 185 R HN 0.214 nan 8.270 nan 0.000 0.471 186 R N 0.353 120.292 120.500 -0.935 0.000 2.810 186 R HA 0.100 4.442 4.340 0.004 0.000 0.245 186 R C 0.155 176.215 176.300 -0.401 0.000 1.168 186 R CA -0.604 55.139 56.100 -0.595 0.000 1.096 186 R CB 0.777 30.758 30.300 -0.532 0.000 1.259 186 R HN -0.009 nan 8.270 nan 0.000 0.518 187 D N 0.155 120.415 120.400 -0.233 0.000 2.271 187 D HA -0.037 4.605 4.640 0.004 0.000 0.206 187 D C -0.067 176.131 176.300 -0.170 0.000 0.967 187 D CA 0.940 54.848 54.000 -0.153 0.000 0.867 187 D CB 0.636 41.386 40.800 -0.084 0.000 0.960 187 D HN 0.580 nan 8.370 nan 0.000 0.509 188 T N -2.908 111.548 114.554 -0.163 0.000 2.887 188 T HA 0.562 4.915 4.350 0.004 0.000 0.292 188 T C -0.364 174.264 174.700 -0.120 0.000 1.087 188 T CA -0.884 61.136 62.100 -0.134 0.000 1.009 188 T CB 1.311 70.185 68.868 0.010 0.000 1.203 188 T HN -0.186 nan 8.240 nan 0.000 0.518 189 F N 1.316 121.325 119.950 0.100 0.000 2.440 189 F HA 0.526 5.055 4.527 0.003 0.000 0.328 189 F C 1.709 177.521 175.800 0.020 0.000 1.070 189 F CA -1.122 56.863 58.000 -0.026 0.000 1.011 189 F CB 1.640 40.559 39.000 -0.136 0.000 1.226 189 F HN 0.633 nan 8.300 nan 0.000 0.491 190 K N 0.494 121.012 120.400 0.196 0.000 2.353 190 K HA 0.395 4.717 4.320 0.004 0.000 0.195 190 K C 0.320 176.993 176.600 0.121 0.000 1.031 190 K CA 0.138 56.509 56.287 0.140 0.000 1.079 190 K CB -0.390 32.181 32.500 0.119 0.000 0.857 190 K HN 0.495 nan 8.250 nan 0.000 0.535 191 A N 2.156 125.047 122.820 0.117 0.000 2.425 191 A HA 0.092 4.414 4.320 0.004 0.000 0.242 191 A C -0.094 177.569 177.584 0.131 0.000 1.077 191 A CA -0.187 51.913 52.037 0.106 0.000 0.781 191 A CB -0.030 18.986 19.000 0.026 0.000 1.020 191 A HN 0.410 nan 8.150 nan 0.000 0.494 192 Q N 1.320 121.222 119.800 0.171 0.000 2.352 192 Q HA -0.044 4.298 4.340 0.004 0.000 0.326 192 Q C -1.513 174.497 176.000 0.016 0.000 1.135 192 Q CA -0.387 55.453 55.803 0.063 0.000 1.000 192 Q CB -0.047 28.666 28.738 -0.042 0.000 1.237 192 Q HN 0.511 nan 8.270 nan 0.000 0.409 193 P HA -0.178 nan 4.420 nan 0.000 0.217 193 P C 0.998 178.268 177.300 -0.050 0.000 1.150 193 P CA 0.844 63.941 63.100 -0.004 0.000 0.832 193 P CB 0.115 31.813 31.700 -0.004 0.000 0.787 194 I N -1.716 118.758 120.570 -0.160 0.000 2.226 194 I HA -0.252 3.921 4.170 0.004 0.000 0.245 194 I C 1.804 177.817 176.117 -0.174 0.000 1.100 194 I CA 1.690 62.862 61.300 -0.214 0.000 1.374 194 I CB -0.784 37.006 38.000 -0.351 0.000 1.057 194 I HN -0.115 nan 8.210 nan 0.000 0.413 195 Y N -0.271 120.007 120.300 -0.036 0.000 2.200 195 Y HA -0.124 4.431 4.550 0.008 0.000 0.290 195 Y C 2.631 178.484 175.900 -0.079 0.000 1.137 195 Y CA 1.397 59.459 58.100 -0.062 0.000 1.163 195 Y CB -1.340 37.069 38.460 -0.084 0.000 0.988 195 Y HN -0.009 nan 8.280 nan 0.000 0.518 196 V N 0.076 120.026 119.914 0.060 0.000 2.295 196 V HA -0.243 3.879 4.120 0.004 0.000 0.246 196 V C 2.291 178.440 176.094 0.091 0.000 1.049 196 V CA 1.974 64.280 62.300 0.011 0.000 1.024 196 V CB -0.427 31.427 31.823 0.052 0.000 0.648 196 V HN 0.303 nan 8.190 nan 0.000 0.447 197 E N 0.141 120.378 120.200 0.061 0.000 2.051 197 E HA -0.177 4.175 4.350 0.004 0.000 0.192 197 E C 2.336 178.955 176.600 0.033 0.000 0.991 197 E CA 1.937 58.364 56.400 0.044 0.000 0.799 197 E CB -0.916 28.792 29.700 0.013 0.000 0.748 197 E HN 0.588 nan 8.360 nan 0.000 0.449 198 T N 1.465 116.039 114.554 0.032 0.000 2.652 198 T HA -0.119 4.233 4.350 0.004 0.000 0.267 198 T C 2.148 176.868 174.700 0.034 0.000 1.039 198 T CA 1.586 63.704 62.100 0.030 0.000 1.153 198 T CB -0.371 68.531 68.868 0.055 0.000 0.863 198 T HN -0.027 nan 8.240 nan 0.000 0.428 199 V N 1.401 121.352 119.914 0.061 0.000 2.407 199 V HA -0.153 3.970 4.120 0.004 0.000 0.248 199 V C 2.456 178.591 176.094 0.068 0.000 1.055 199 V CA 1.546 63.891 62.300 0.075 0.000 1.049 199 V CB -0.532 31.347 31.823 0.093 0.000 0.662 199 V HN 0.434 nan 8.190 nan 0.000 0.455 200 K N 0.259 120.695 120.400 0.060 0.000 2.147 200 K HA -0.167 4.156 4.320 0.004 0.000 0.205 200 K C 1.877 178.402 176.600 -0.125 0.000 1.049 200 K CA 1.250 57.470 56.287 -0.111 0.000 0.936 200 K CB -0.047 32.428 32.500 -0.042 0.000 0.722 200 K HN 0.416 nan 8.250 nan 0.000 0.446 201 K N 0.512 120.877 120.400 -0.058 0.000 2.487 201 K HA 0.028 4.350 4.320 0.004 0.000 0.192 201 K C -0.262 176.304 176.600 -0.057 0.000 1.027 201 K CA 0.253 56.506 56.287 -0.057 0.000 1.054 201 K CB 0.364 32.843 32.500 -0.034 0.000 0.824 201 K HN -0.082 nan 8.250 nan 0.000 0.510 202 K N 1.891 122.256 120.400 -0.059 0.000 2.312 202 K HA 0.079 4.401 4.320 0.004 0.000 0.287 202 K C -1.760 174.796 176.600 -0.073 0.000 1.062 202 K CA -1.803 54.452 56.287 -0.053 0.000 0.934 202 K CB 0.982 33.460 32.500 -0.036 0.000 1.027 202 K HN -0.081 nan 8.250 nan 0.000 0.478 203 P HA -0.098 nan 4.420 nan 0.000 0.230 203 P C 0.228 177.484 177.300 -0.074 0.000 1.158 203 P CA 0.925 63.984 63.100 -0.069 0.000 0.769 203 P CB 0.322 31.990 31.700 -0.053 0.000 0.807 204 N N -0.535 118.121 118.700 -0.073 0.000 2.234 204 N HA 0.068 4.811 4.740 0.004 0.000 0.227 204 N C -0.552 174.892 175.510 -0.111 0.000 1.151 204 N CA -0.309 52.688 53.050 -0.089 0.000 0.865 204 N CB 0.116 38.562 38.487 -0.068 0.000 1.066 204 N HN -0.099 nan 8.380 nan 0.000 0.515 205 V N 0.997 120.856 119.914 -0.090 0.000 2.357 205 V HA 0.264 4.387 4.120 0.004 0.000 0.284 205 V C -0.193 175.872 176.094 -0.049 0.000 1.018 205 V CA -0.799 61.470 62.300 -0.052 0.000 0.841 205 V CB 1.662 33.506 31.823 0.035 0.000 0.991 205 V HN 0.230 nan 8.190 nan 0.000 0.437 206 E N 4.503 124.676 120.200 -0.045 0.000 2.134 206 E HA 0.404 4.756 4.350 0.004 0.000 0.278 206 E C -1.273 175.535 176.600 0.348 0.000 0.959 206 E CA -0.703 55.723 56.400 0.044 0.000 0.783 206 E CB 0.834 30.509 29.700 -0.042 0.000 1.095 206 E HN 0.433 nan 8.360 nan 0.000 0.399 207 F N 3.466 123.479 119.950 0.105 0.000 2.438 207 F HA 0.168 4.697 4.527 0.003 0.000 0.356 207 F C 0.283 176.184 175.800 0.169 0.000 1.099 207 F CA -0.928 57.180 58.000 0.180 0.000 1.185 207 F CB 1.278 40.411 39.000 0.221 0.000 1.115 207 F HN 0.170 nan 8.300 nan 0.000 0.526 208 V N 6.401 126.519 119.914 0.339 0.000 2.250 208 V HA 0.262 4.384 4.120 0.004 0.000 0.268 208 V C 0.305 176.485 176.094 0.143 0.000 1.043 208 V CA -0.509 61.921 62.300 0.217 0.000 0.814 208 V CB 0.219 32.151 31.823 0.182 0.000 1.072 208 V HN 0.516 nan 8.190 nan 0.000 0.451 209 L N 2.605 123.897 121.223 0.114 0.000 2.479 209 L HA 0.487 4.829 4.340 0.004 0.000 0.249 209 L C 1.101 177.949 176.870 -0.037 0.000 1.178 209 L CA -0.679 54.165 54.840 0.006 0.000 0.811 209 L CB 0.216 42.265 42.059 -0.016 0.000 1.187 209 L HN 0.571 nan 8.230 nan 0.000 0.480 210 N N 0.070 118.699 118.700 -0.118 0.000 2.710 210 N HA -0.169 4.573 4.740 0.004 0.000 0.249 210 N C -0.799 174.666 175.510 -0.077 0.000 1.059 210 N CA 0.848 53.829 53.050 -0.114 0.000 0.720 210 N CB -0.890 37.554 38.487 -0.070 0.000 0.983 210 N HN 0.599 nan 8.380 nan 0.000 0.544 211 S N -1.133 114.527 115.700 -0.068 0.000 2.632 211 S HA 0.834 5.306 4.470 0.004 0.000 0.289 211 S C 0.062 174.645 174.600 -0.028 0.000 1.115 211 S CA -0.647 57.534 58.200 -0.032 0.000 0.889 211 S CB 3.221 66.421 63.200 0.001 0.000 1.116 211 S HN 0.255 nan 8.310 nan 0.000 0.486 212 V N -1.493 118.410 119.914 -0.017 0.000 3.049 212 V HA 0.783 4.905 4.120 0.004 0.000 0.309 212 V C -0.744 175.347 176.094 -0.004 0.000 1.148 212 V CA -0.953 61.342 62.300 -0.008 0.000 0.990 212 V CB 1.337 33.151 31.823 -0.016 0.000 1.039 212 V HN 0.611 nan 8.190 nan 0.000 0.430 213 V N 3.426 123.341 119.914 0.001 0.000 2.530 213 V HA 0.340 4.462 4.120 0.004 0.000 0.282 213 V C 1.107 177.199 176.094 -0.004 0.000 1.048 213 V CA -0.065 62.233 62.300 -0.005 0.000 0.997 213 V CB 0.783 32.604 31.823 -0.003 0.000 0.987 213 V HN 1.026 nan 8.190 nan 0.000 0.477 214 K N 2.455 122.850 120.400 -0.008 0.000 2.108 214 K HA 0.209 4.531 4.320 0.004 0.000 0.204 214 K C 0.218 176.820 176.600 0.003 0.000 1.036 214 K CA 0.650 56.934 56.287 -0.004 0.000 0.965 214 K CB 0.358 32.854 32.500 -0.007 0.000 0.804 214 K HN 0.786 nan 8.250 nan 0.000 0.454 215 E N -0.023 120.176 120.200 -0.000 0.000 2.445 215 E HA 0.451 4.803 4.350 0.004 0.000 0.273 215 E C -1.020 175.578 176.600 -0.002 0.000 0.961 215 E CA -0.670 55.737 56.400 0.012 0.000 0.807 215 E CB 2.478 32.189 29.700 0.019 0.000 1.362 215 E HN -0.045 nan 8.360 nan 0.000 0.453 216 I N 1.758 122.339 120.570 0.018 0.000 2.493 216 I HA 0.257 4.429 4.170 0.004 0.000 0.279 216 I C -0.590 175.506 176.117 -0.034 0.000 1.045 216 I CA -0.535 60.745 61.300 -0.034 0.000 1.106 216 I CB 1.011 39.003 38.000 -0.014 0.000 1.216 216 I HN 0.185 nan 8.210 nan 0.000 0.459 217 K N 4.129 124.462 120.400 -0.112 0.000 2.095 217 K HA 0.906 5.228 4.320 0.004 0.000 0.252 217 K C 0.108 176.500 176.600 -0.348 0.000 0.977 217 K CA -0.766 55.468 56.287 -0.090 0.000 0.900 217 K CB 2.346 34.830 32.500 -0.027 0.000 1.060 217 K HN 0.727 nan 8.250 nan 0.000 0.449 218 G N 0.439 109.135 108.800 -0.173 0.000 2.316 218 G HA2 -0.003 3.959 3.960 0.004 0.000 0.296 218 G HA3 -0.003 3.959 3.960 0.004 0.000 0.296 218 G C -0.909 174.159 174.900 0.280 0.000 1.399 218 G CA -0.529 44.451 45.100 -0.201 0.000 0.833 218 G HN 0.639 nan 8.290 nan 0.000 0.565 219 D N -0.144 120.381 120.400 0.207 0.000 2.384 219 D HA 0.103 4.745 4.640 0.004 0.000 0.268 219 D C 1.596 178.083 176.300 0.312 0.000 1.288 219 D CA 0.420 54.553 54.000 0.222 0.000 1.013 219 D CB 0.101 40.966 40.800 0.108 0.000 0.919 219 D HN 0.411 nan 8.370 nan 0.000 0.270 220 K N -0.025 120.495 120.400 0.200 0.000 2.116 220 K HA 0.077 4.399 4.320 0.004 0.000 0.203 220 K C 1.134 177.905 176.600 0.284 0.000 1.052 220 K CA 0.798 57.186 56.287 0.169 0.000 0.952 220 K CB 0.168 32.720 32.500 0.087 0.000 0.729 220 K HN 0.328 nan 8.250 nan 0.000 0.446 221 V N -2.213 117.846 119.914 0.242 0.000 3.166 221 V HA 0.392 4.515 4.120 0.004 0.000 0.317 221 V C 0.273 176.315 176.094 -0.087 0.000 1.136 221 V CA -1.273 61.130 62.300 0.173 0.000 1.035 221 V CB 1.719 33.582 31.823 0.066 0.000 1.110 221 V HN -0.234 nan 8.190 nan 0.000 0.450 222 V N 2.300 122.035 119.914 -0.297 0.000 2.585 222 V HA 0.251 4.373 4.120 0.004 0.000 0.296 222 V C 1.102 176.996 176.094 -0.332 0.000 1.035 222 V CA 0.113 62.024 62.300 -0.649 0.000 1.084 222 V CB 0.768 32.333 31.823 -0.431 0.000 0.953 222 V HN 0.989 nan 8.190 nan 0.000 0.483 223 K N 2.962 123.155 120.400 -0.345 0.000 2.436 223 K HA 0.243 4.565 4.320 0.004 0.000 0.198 223 K C 0.257 176.774 176.600 -0.139 0.000 1.174 223 K CA 0.318 56.505 56.287 -0.167 0.000 0.951 223 K CB 0.906 33.337 32.500 -0.116 0.000 1.040 223 K HN 0.939 nan 8.250 nan 0.000 0.536 224 Q N -0.449 119.240 119.800 -0.185 0.000 2.829 224 Q HA 0.386 4.728 4.340 0.004 0.000 0.296 224 Q C -1.032 174.880 176.000 -0.145 0.000 0.893 224 Q CA -1.036 54.684 55.803 -0.139 0.000 0.772 224 Q CB 1.559 30.234 28.738 -0.104 0.000 1.489 224 Q HN -0.124 nan 8.270 nan 0.000 0.420 225 V N -1.836 118.005 119.914 -0.122 0.000 2.638 225 V HA 0.715 4.837 4.120 0.004 0.000 0.306 225 V C -0.449 175.594 176.094 -0.085 0.000 1.052 225 V CA -0.845 61.396 62.300 -0.099 0.000 0.885 225 V CB 1.601 33.370 31.823 -0.090 0.000 0.999 225 V HN 0.607 nan 8.190 nan 0.000 0.424 226 V N 5.548 125.427 119.914 -0.058 0.000 2.406 226 V HA 0.444 4.566 4.120 0.004 0.000 0.272 226 V C 0.408 176.478 176.094 -0.040 0.000 1.043 226 V CA -0.073 62.199 62.300 -0.047 0.000 0.915 226 V CB 1.233 33.039 31.823 -0.029 0.000 0.988 226 V HN 0.804 nan 8.190 nan 0.000 0.466 227 V N 4.357 124.244 119.914 -0.045 0.000 3.096 227 V HA 0.616 4.739 4.120 0.004 0.000 0.319 227 V C -0.125 175.955 176.094 -0.023 0.000 1.082 227 V CA -0.670 61.611 62.300 -0.032 0.000 1.022 227 V CB 1.973 33.774 31.823 -0.037 0.000 1.103 227 V HN 0.971 nan 8.190 nan 0.000 0.455 228 E N 1.702 121.892 120.200 -0.017 0.000 2.307 228 E HA 0.204 4.557 4.350 0.004 0.000 0.280 228 E C -1.313 175.278 176.600 -0.015 0.000 0.900 228 E CA -0.642 55.749 56.400 -0.015 0.000 0.790 228 E CB 1.449 31.140 29.700 -0.015 0.000 1.261 228 E HN 0.689 nan 8.360 nan 0.000 0.405 229 N N 5.761 124.454 118.700 -0.013 0.000 2.420 229 N HA 0.083 4.826 4.740 0.004 0.000 0.262 229 N C 1.141 176.639 175.510 -0.020 0.000 1.144 229 N CA 0.065 53.106 53.050 -0.015 0.000 0.952 229 N CB 0.810 39.292 38.487 -0.007 0.000 1.081 229 N HN 0.667 nan 8.380 nan 0.000 0.480 230 L N 3.481 124.686 121.223 -0.029 0.000 2.046 230 L HA -0.192 4.150 4.340 0.004 0.000 0.208 230 L C 2.124 178.979 176.870 -0.025 0.000 1.077 230 L CA 1.280 56.102 54.840 -0.031 0.000 0.747 230 L CB -0.249 41.784 42.059 -0.044 0.000 0.896 230 L HN 0.536 nan 8.230 nan 0.000 0.432 231 K N -0.302 120.083 120.400 -0.026 0.000 1.992 231 K HA -0.060 4.263 4.320 0.004 0.000 0.210 231 K C 2.137 178.729 176.600 -0.013 0.000 1.036 231 K CA 1.668 57.943 56.287 -0.020 0.000 0.946 231 K CB -0.506 31.982 32.500 -0.020 0.000 0.742 231 K HN 0.115 nan 8.250 nan 0.000 0.442 232 T N -0.458 114.090 114.554 -0.010 0.000 2.597 232 T HA -0.185 4.168 4.350 0.004 0.000 0.267 232 T C 1.504 176.199 174.700 -0.007 0.000 1.053 232 T CA 2.029 64.126 62.100 -0.006 0.000 1.165 232 T CB -0.568 68.299 68.868 -0.002 0.000 0.863 232 T HN 0.668 nan 8.240 nan 0.000 0.427 233 G N 0.614 109.409 108.800 -0.009 0.000 2.201 233 G HA2 -0.192 3.771 3.960 0.004 0.000 0.212 233 G HA3 -0.192 3.771 3.960 0.004 0.000 0.212 233 G C -0.021 174.875 174.900 -0.008 0.000 0.994 233 G CA 0.208 45.303 45.100 -0.009 0.000 0.644 233 G HN 0.609 nan 8.290 nan 0.000 0.508 234 E N 0.644 120.841 120.200 -0.006 0.000 2.481 234 E HA 0.271 4.624 4.350 0.004 0.000 0.263 234 E C -0.007 176.587 176.600 -0.009 0.000 0.992 234 E CA 0.272 56.669 56.400 -0.006 0.000 0.938 234 E CB 0.175 29.874 29.700 -0.002 0.000 0.933 234 E HN 0.216 nan 8.360 nan 0.000 0.453 235 I N 5.030 125.594 120.570 -0.010 0.000 2.493 235 I HA 0.186 4.358 4.170 0.004 0.000 0.279 235 I C -0.387 175.719 176.117 -0.020 0.000 1.045 235 I CA -0.525 60.766 61.300 -0.015 0.000 1.106 235 I CB 0.888 38.880 38.000 -0.013 0.000 1.216 235 I HN 0.456 nan 8.210 nan 0.000 0.459 236 K N 4.668 125.051 120.400 -0.028 0.000 2.267 236 K HA 0.740 5.062 4.320 0.004 0.000 0.246 236 K C -0.671 175.893 176.600 -0.060 0.000 0.954 236 K CA -0.807 55.457 56.287 -0.039 0.000 0.824 236 K CB 2.431 34.907 32.500 -0.040 0.000 1.167 236 K HN 0.331 nan 8.250 nan 0.000 0.431 237 E N 2.932 123.093 120.200 -0.065 0.000 2.156 237 E HA 0.266 4.619 4.350 0.004 0.000 0.279 237 E C -0.774 175.752 176.600 -0.124 0.000 0.965 237 E CA -0.705 55.646 56.400 -0.081 0.000 0.789 237 E CB 1.544 31.209 29.700 -0.058 0.000 1.098 237 E HN 0.375 nan 8.360 nan 0.000 0.397 238 L N 3.426 124.544 121.223 -0.175 0.000 2.280 238 L HA 0.290 4.632 4.340 0.004 0.000 0.287 238 L C 0.043 176.799 176.870 -0.191 0.000 1.023 238 L CA -0.888 53.784 54.840 -0.279 0.000 0.819 238 L CB 0.709 42.467 42.059 -0.500 0.000 1.212 238 L HN 0.355 nan 8.230 nan 0.000 0.420 239 N N 4.131 122.756 118.700 -0.126 0.000 2.427 239 N HA 0.220 4.962 4.740 0.004 0.000 0.269 239 N C -0.468 175.030 175.510 -0.019 0.000 1.235 239 N CA 0.147 53.162 53.050 -0.058 0.000 0.934 239 N CB 1.546 40.023 38.487 -0.016 0.000 1.121 239 N HN 0.378 nan 8.380 nan 0.000 0.480 240 V N 0.047 119.945 119.914 -0.027 0.000 2.971 240 V HA 0.429 4.552 4.120 0.004 0.000 0.309 240 V C 0.516 176.617 176.094 0.012 0.000 1.130 240 V CA -1.001 61.313 62.300 0.025 0.000 0.964 240 V CB 2.305 34.143 31.823 0.024 0.000 1.029 240 V HN 0.397 nan 8.190 nan 0.000 0.427 241 N N 2.007 120.756 118.700 0.082 0.000 2.368 241 N HA 0.193 4.936 4.740 0.004 0.000 0.176 241 N C 0.643 176.247 175.510 0.156 0.000 1.021 241 N CA 1.325 54.454 53.050 0.132 0.000 0.888 241 N CB 0.856 39.481 38.487 0.230 0.000 0.995 241 N HN 1.015 nan 8.380 nan 0.000 0.437 242 G N 0.068 108.886 108.800 0.030 0.000 2.563 242 G HA2 0.554 4.516 3.960 0.004 0.000 0.302 242 G HA3 0.554 4.516 3.960 0.004 0.000 0.302 242 G C -1.402 173.342 174.900 -0.259 0.000 1.301 242 G CA -0.236 44.689 45.100 -0.291 0.000 0.965 242 G HN -0.101 nan 8.290 nan 0.000 0.480 243 V N 1.319 120.972 119.914 -0.436 0.000 2.482 243 V HA 0.438 4.561 4.120 0.004 0.000 0.295 243 V C -1.315 174.509 176.094 -0.451 0.000 1.026 243 V CA -0.645 61.497 62.300 -0.264 0.000 0.856 243 V CB 1.176 32.874 31.823 -0.209 0.000 1.001 243 V HN 0.589 nan 8.190 nan 0.000 0.424 244 F N 4.994 124.805 119.950 -0.232 0.000 2.361 244 F HA 0.568 5.098 4.527 0.005 0.000 0.364 244 F C 0.356 176.064 175.800 -0.154 0.000 1.117 244 F CA -0.672 57.196 58.000 -0.221 0.000 1.071 244 F CB 1.271 40.159 39.000 -0.187 0.000 1.188 244 F HN 0.276 nan 8.300 nan 0.000 0.464 245 I N 4.582 125.102 120.570 -0.083 0.000 2.308 245 I HA 0.172 4.345 4.170 0.004 0.000 0.293 245 I C 0.077 176.259 176.117 0.109 0.000 1.078 245 I CA -0.000 61.301 61.300 0.002 0.000 1.292 245 I CB 0.486 38.466 38.000 -0.032 0.000 1.423 245 I HN 0.485 nan 8.210 nan 0.000 0.493 246 E N 8.205 128.462 120.200 0.095 0.000 3.588 246 E HA 0.196 4.548 4.350 0.004 0.000 0.213 246 E C 0.459 177.099 176.600 0.066 0.000 1.168 246 E CA -0.036 56.423 56.400 0.098 0.000 1.254 246 E CB 0.846 30.594 29.700 0.079 0.000 1.302 246 E HN 0.706 nan 8.360 nan 0.000 0.429 247 I N -2.568 118.023 120.570 0.035 0.000 3.889 247 I HA 0.434 4.606 4.170 0.004 0.000 0.332 247 I C 0.678 176.791 176.117 -0.007 0.000 1.493 247 I CA -0.309 61.005 61.300 0.024 0.000 1.158 247 I CB 0.150 38.162 38.000 0.020 0.000 1.117 247 I HN 0.206 nan 8.210 nan 0.000 0.411 248 G N 1.465 110.266 108.800 0.003 0.000 2.760 248 G HA2 -0.182 3.780 3.960 0.004 0.000 0.246 248 G HA3 -0.182 3.780 3.960 0.004 0.000 0.246 248 G C -0.943 173.847 174.900 -0.183 0.000 1.359 248 G CA -0.464 44.684 45.100 0.080 0.000 0.861 248 G HN 0.279 nan 8.290 nan 0.000 0.541 249 F N -0.307 119.699 119.950 0.092 0.000 2.620 249 F HA 0.556 5.084 4.527 0.003 0.000 0.320 249 F C -0.336 175.477 175.800 0.022 0.000 1.069 249 F CA -0.782 57.255 58.000 0.060 0.000 0.953 249 F CB 2.279 41.337 39.000 0.097 0.000 1.322 249 F HN 0.323 nan 8.300 nan 0.000 0.479 250 D N 3.194 123.681 120.400 0.145 0.000 2.392 250 D HA 0.272 4.914 4.640 0.004 0.000 0.228 250 D C -2.493 173.762 176.300 -0.075 0.000 1.074 250 D CA -1.201 52.809 54.000 0.017 0.000 0.838 250 D CB 1.411 42.208 40.800 -0.005 0.000 1.067 250 D HN 0.063 nan 8.370 nan 0.000 0.511 251 P HA 0.171 nan 4.420 nan 0.000 0.274 251 P C -2.376 174.779 177.300 -0.242 0.000 1.237 251 P CA -1.330 61.459 63.100 -0.517 0.000 0.793 251 P CB 0.282 31.262 31.700 -1.200 0.000 0.977 252 P HA 0.064 nan 4.420 nan 0.000 0.218 252 P C 0.695 178.000 177.300 0.007 0.000 1.793 252 P CA 0.011 63.076 63.100 -0.058 0.000 0.941 252 P CB -0.702 30.953 31.700 -0.075 0.000 1.919 253 T N -0.703 113.831 114.554 -0.034 0.000 2.708 253 T HA -0.131 4.222 4.350 0.004 0.000 0.266 253 T C 1.264 175.983 174.700 0.031 0.000 1.037 253 T CA 1.471 63.568 62.100 -0.006 0.000 1.146 253 T CB -0.385 68.467 68.868 -0.026 0.000 0.865 253 T HN 0.226 nan 8.240 nan 0.000 0.435 254 D N 0.756 121.178 120.400 0.037 0.000 2.092 254 D HA -0.075 4.567 4.640 0.004 0.000 0.193 254 D C 1.715 178.053 176.300 0.064 0.000 0.994 254 D CA 0.847 54.871 54.000 0.040 0.000 0.828 254 D CB -0.629 40.196 40.800 0.042 0.000 0.963 254 D HN 0.348 nan 8.370 nan 0.000 0.450 255 F N 1.566 121.496 119.950 -0.034 0.000 2.126 255 F HA -0.205 4.323 4.527 0.003 0.000 0.299 255 F C 2.183 177.963 175.800 -0.033 0.000 1.096 255 F CA 1.683 59.664 58.000 -0.032 0.000 1.255 255 F CB -0.202 38.776 39.000 -0.036 0.000 0.997 255 F HN -0.055 nan 8.300 nan 0.000 0.479 256 A N 0.330 123.254 122.820 0.172 0.000 1.858 256 A HA -0.200 4.122 4.320 0.004 0.000 0.216 256 A C 2.267 179.820 177.584 -0.050 0.000 1.190 256 A CA 1.922 54.000 52.037 0.069 0.000 0.617 256 A CB -0.720 18.329 19.000 0.082 0.000 0.827 256 A HN 0.451 nan 8.150 nan 0.000 0.443 257 K N -0.388 119.993 120.400 -0.032 0.000 2.026 257 K HA -0.116 4.206 4.320 0.004 0.000 0.208 257 K C 2.357 178.905 176.600 -0.087 0.000 1.048 257 K CA 1.451 57.711 56.287 -0.045 0.000 0.929 257 K CB -0.269 32.217 32.500 -0.023 0.000 0.713 257 K HN 0.452 nan 8.250 nan 0.000 0.439 258 S N 0.991 116.618 115.700 -0.122 0.000 2.469 258 S HA -0.072 4.400 4.470 0.004 0.000 0.238 258 S C 1.052 175.520 174.600 -0.220 0.000 0.998 258 S CA 0.975 59.080 58.200 -0.157 0.000 0.957 258 S CB -0.082 63.017 63.200 -0.168 0.000 0.764 258 S HN 0.236 nan 8.310 nan 0.000 0.514 259 N N 0.296 118.827 118.700 -0.281 0.000 2.235 259 N HA 0.198 4.941 4.740 0.004 0.000 0.231 259 N C 0.762 176.185 175.510 -0.146 0.000 1.177 259 N CA 0.586 53.475 53.050 -0.269 0.000 0.874 259 N CB 0.771 38.971 38.487 -0.478 0.000 1.097 259 N HN 0.461 nan 8.380 nan 0.000 0.518 260 G N 1.601 110.338 108.800 -0.105 0.000 2.249 260 G HA2 -0.281 3.682 3.960 0.004 0.000 0.273 260 G HA3 -0.281 3.682 3.960 0.004 0.000 0.273 260 G C -0.060 174.811 174.900 -0.049 0.000 1.036 260 G CA 0.135 45.200 45.100 -0.059 0.000 0.824 260 G HN 0.346 nan 8.290 nan 0.000 0.504 261 I N 0.284 120.822 120.570 -0.054 0.000 2.377 261 I HA 0.294 4.467 4.170 0.004 0.000 0.293 261 I C 0.713 176.822 176.117 -0.013 0.000 0.987 261 I CA -0.734 60.546 61.300 -0.034 0.000 1.185 261 I CB 1.294 39.280 38.000 -0.024 0.000 1.341 261 I HN 0.130 nan 8.210 nan 0.000 0.455 262 E N 3.921 124.115 120.200 -0.009 0.000 2.392 262 E HA 0.168 4.521 4.350 0.004 0.000 0.264 262 E C -0.265 176.347 176.600 0.019 0.000 1.024 262 E CA -0.006 56.396 56.400 0.004 0.000 0.903 262 E CB 0.820 30.521 29.700 0.003 0.000 0.963 262 E HN 0.621 nan 8.360 nan 0.000 0.432 263 T N -0.440 114.131 114.554 0.028 0.000 2.942 263 T HA 0.316 4.668 4.350 0.004 0.000 0.289 263 T C -0.232 174.502 174.700 0.057 0.000 1.044 263 T CA -1.214 60.915 62.100 0.049 0.000 1.023 263 T CB 1.471 70.365 68.868 0.044 0.000 1.123 263 T HN 0.424 nan 8.240 nan 0.000 0.512 264 D N -0.061 120.391 120.400 0.087 0.000 2.478 264 D HA 0.202 4.845 4.640 0.004 0.000 0.274 264 D C 1.263 177.615 176.300 0.087 0.000 1.234 264 D CA -0.581 53.467 54.000 0.080 0.000 1.069 264 D CB -0.453 40.398 40.800 0.086 0.000 1.113 264 D HN 0.441 nan 8.370 nan 0.000 0.571 265 T N -0.966 113.633 114.554 0.076 0.000 2.946 265 T HA -0.080 4.272 4.350 0.004 0.000 0.271 265 T C 0.893 175.652 174.700 0.099 0.000 1.104 265 T CA 0.916 63.059 62.100 0.072 0.000 1.114 265 T CB -0.359 68.543 68.868 0.057 0.000 0.867 265 T HN 0.353 nan 8.240 nan 0.000 0.513 266 N N -0.300 118.491 118.700 0.152 0.000 2.203 266 N HA 0.178 4.921 4.740 0.004 0.000 0.207 266 N C 1.343 176.999 175.510 0.243 0.000 1.130 266 N CA 0.686 53.873 53.050 0.229 0.000 0.861 266 N CB 1.035 39.700 38.487 0.296 0.000 1.005 266 N HN 0.477 nan 8.380 nan 0.000 0.507 267 G N 0.537 109.425 108.800 0.148 0.000 2.176 267 G HA2 -0.289 3.673 3.960 0.004 0.000 0.253 267 G HA3 -0.289 3.673 3.960 0.004 0.000 0.253 267 G C -0.216 174.665 174.900 -0.032 0.000 0.979 267 G CA 0.011 45.133 45.100 0.035 0.000 0.641 267 G HN 0.312 nan 8.290 nan 0.000 0.530 268 Y N 0.194 120.514 120.300 0.033 0.000 2.316 268 Y HA 0.593 5.147 4.550 0.006 0.000 0.324 268 Y C 1.590 177.501 175.900 0.020 0.000 1.267 268 Y CA -0.863 57.252 58.100 0.026 0.000 1.311 268 Y CB 0.588 39.060 38.460 0.021 0.000 1.267 268 Y HN 0.119 nan 8.280 nan 0.000 0.516 269 I N 3.017 123.680 120.570 0.155 0.000 2.587 269 I HA -0.025 4.147 4.170 0.004 0.000 0.284 269 I C 0.130 176.293 176.117 0.078 0.000 1.134 269 I CA -0.228 61.126 61.300 0.090 0.000 1.410 269 I CB 0.305 38.345 38.000 0.066 0.000 1.392 269 I HN 0.393 nan 8.210 nan 0.000 0.545 270 K N 7.957 128.388 120.400 0.051 0.000 2.379 270 K HA 0.356 4.679 4.320 0.004 0.000 0.284 270 K C -0.835 175.770 176.600 0.009 0.000 1.044 270 K CA -0.253 56.052 56.287 0.030 0.000 0.974 270 K CB 0.642 33.157 32.500 0.025 0.000 0.962 270 K HN 0.433 nan 8.250 nan 0.000 0.474 271 V N 0.696 120.607 119.914 -0.004 0.000 3.040 271 V HA 0.638 4.760 4.120 0.004 0.000 0.312 271 V C -0.679 175.403 176.094 -0.021 0.000 1.115 271 V CA -0.998 61.295 62.300 -0.011 0.000 0.998 271 V CB 1.793 33.603 31.823 -0.021 0.000 1.042 271 V HN 0.904 nan 8.190 nan 0.000 0.433 272 D N 0.501 120.906 120.400 0.007 0.000 2.511 272 D HA 0.217 4.860 4.640 0.004 0.000 0.276 272 D C 1.016 177.291 176.300 -0.042 0.000 1.220 272 D CA 0.033 54.039 54.000 0.010 0.000 1.077 272 D CB 0.795 41.641 40.800 0.077 0.000 1.126 272 D HN 0.804 nan 8.370 nan 0.000 0.583 273 E N -0.758 119.402 120.200 -0.065 0.000 2.130 273 E HA -0.195 4.157 4.350 0.004 0.000 0.196 273 E C 0.662 177.031 176.600 -0.385 0.000 0.998 273 E CA 1.052 57.299 56.400 -0.255 0.000 0.806 273 E CB -0.141 29.399 29.700 -0.266 0.000 0.738 273 E HN 0.563 nan 8.360 nan 0.000 0.459 274 W N 0.049 121.328 121.300 -0.034 0.000 3.447 274 W HA 0.202 4.865 4.660 0.005 0.000 0.348 274 W C 0.137 176.672 176.519 0.027 0.000 1.220 274 W CA -0.333 57.006 57.345 -0.010 0.000 1.809 274 W CB 0.358 29.832 29.460 0.023 0.000 1.040 274 W HN 0.031 nan 8.180 nan 0.000 0.735 275 M N -0.239 119.421 119.600 0.100 0.000 2.751 275 M HA -0.272 4.210 4.480 0.004 0.000 0.199 275 M C -0.198 176.249 176.300 0.245 0.000 0.550 275 M CA 1.142 56.508 55.300 0.111 0.000 0.640 275 M CB -2.570 30.082 32.600 0.087 0.000 2.351 275 M HN 0.170 nan 8.290 nan 0.000 0.613 276 R N 0.538 121.182 120.500 0.241 0.000 2.357 276 R HA 0.523 4.866 4.340 0.004 0.000 0.296 276 R C 1.173 177.462 176.300 -0.020 0.000 1.052 276 R CA 0.229 56.411 56.100 0.136 0.000 0.988 276 R CB 0.958 31.349 30.300 0.150 0.000 1.025 276 R HN 0.440 nan 8.270 nan 0.000 0.469 277 T N -1.754 112.712 114.554 -0.147 0.000 2.852 277 T HA 0.051 4.404 4.350 0.004 0.000 0.281 277 T C 1.518 176.155 174.700 -0.104 0.000 0.993 277 T CA -0.302 61.734 62.100 -0.107 0.000 0.933 277 T CB 1.154 69.944 68.868 -0.129 0.000 1.187 277 T HN 0.559 nan 8.240 nan 0.000 0.559 278 S N -0.895 114.764 115.700 -0.068 0.000 2.481 278 S HA 0.049 4.521 4.470 0.004 0.000 0.231 278 S C 0.698 175.261 174.600 -0.062 0.000 0.996 278 S CA -0.114 58.057 58.200 -0.048 0.000 0.942 278 S CB -0.570 62.615 63.200 -0.026 0.000 0.768 278 S HN 0.575 nan 8.310 nan 0.000 0.520 279 V N 4.144 124.000 119.914 -0.098 0.000 2.385 279 V HA 0.359 4.482 4.120 0.004 0.000 0.269 279 V C -2.428 173.579 176.094 -0.146 0.000 1.043 279 V CA -2.147 60.108 62.300 -0.075 0.000 0.906 279 V CB 0.681 32.474 31.823 -0.050 0.000 0.995 279 V HN 0.173 nan 8.190 nan 0.000 0.467 280 P HA 0.173 nan 4.420 nan 0.000 0.264 280 P C 1.045 178.201 177.300 -0.240 0.000 1.183 280 P CA 1.450 64.488 63.100 -0.102 0.000 0.763 280 P CB 0.572 32.330 31.700 0.095 0.000 0.807 281 G N 1.129 109.394 108.800 -0.892 0.000 2.225 281 G HA2 -0.203 3.759 3.960 0.004 0.000 0.254 281 G HA3 -0.203 3.759 3.960 0.004 0.000 0.254 281 G C -0.029 174.383 174.900 -0.813 0.000 0.988 281 G CA -0.076 44.368 45.100 -1.094 0.000 0.625 281 G HN 0.542 nan 8.290 nan 0.000 0.527 282 V N 1.422 120.757 119.914 -0.965 0.000 2.417 282 V HA 0.808 4.931 4.120 0.004 0.000 0.291 282 V C -0.192 175.292 176.094 -1.016 0.000 1.024 282 V CA -0.659 61.157 62.300 -0.807 0.000 0.861 282 V CB 1.173 32.681 31.823 -0.524 0.000 0.985 282 V HN 0.249 nan 8.190 nan 0.000 0.436 283 F N 2.138 122.004 119.950 -0.139 0.000 2.631 283 F HA 0.940 5.469 4.527 0.003 0.000 0.328 283 F C 0.341 176.104 175.800 -0.061 0.000 1.067 283 F CA -0.794 57.161 58.000 -0.075 0.000 0.969 283 F CB 2.009 40.980 39.000 -0.048 0.000 1.332 283 F HN 0.591 nan 8.300 nan 0.000 0.490 284 A N 0.477 123.377 122.820 0.133 0.000 2.587 284 A HA 0.990 5.313 4.320 0.004 0.000 0.293 284 A C -1.730 175.877 177.584 0.038 0.000 1.087 284 A CA -0.431 51.639 52.037 0.055 0.000 0.692 284 A CB 1.614 20.626 19.000 0.021 0.000 1.291 284 A HN 1.454 nan 8.150 nan 0.000 0.407 285 A N -0.310 122.516 122.820 0.009 0.000 2.604 285 A HA 1.005 5.327 4.320 0.004 0.000 0.295 285 A C 0.324 177.904 177.584 -0.007 0.000 1.067 285 A CA 0.384 52.417 52.037 -0.008 0.000 0.683 285 A CB 0.736 19.729 19.000 -0.013 0.000 1.281 285 A HN 2.960 nan 8.150 nan 0.000 0.407 286 G N 0.897 109.699 108.800 0.004 0.000 2.660 286 G HA2 -0.003 3.960 3.960 0.004 0.000 0.215 286 G HA3 -0.003 3.960 3.960 0.004 0.000 0.215 286 G C 0.116 175.028 174.900 0.021 0.000 1.345 286 G CA 0.595 45.703 45.100 0.014 0.000 0.877 286 G HN 0.935 nan 8.290 nan 0.000 0.549 287 D N -0.437 119.966 120.400 0.006 0.000 2.239 287 D HA -0.184 4.459 4.640 0.004 0.000 0.202 287 D C 2.589 178.963 176.300 0.124 0.000 0.993 287 D CA 2.469 56.477 54.000 0.014 0.000 0.874 287 D CB -0.521 40.244 40.800 -0.058 0.000 0.922 287 D HN 1.048 nan 8.370 nan 0.000 0.464 288 C N -0.305 119.044 119.300 0.082 0.000 2.456 288 C HA 0.104 4.567 4.460 0.004 0.000 0.279 288 C C 1.469 176.575 174.990 0.193 0.000 1.427 288 C CA 0.161 59.246 59.018 0.112 0.000 1.778 288 C CB -1.603 26.136 27.740 -0.002 0.000 1.842 288 C HN 0.287 nan 8.230 nan 0.000 0.531 289 T N -0.683 113.950 114.554 0.133 0.000 2.881 289 T HA 0.451 4.803 4.350 0.004 0.000 0.278 289 T C 1.013 175.752 174.700 0.065 0.000 0.982 289 T CA 0.421 62.575 62.100 0.090 0.000 0.989 289 T CB 1.368 70.240 68.868 0.007 0.000 1.058 289 T HN 0.588 nan 8.240 nan 0.000 0.529 290 S N 0.019 115.733 115.700 0.023 0.000 2.527 290 S HA 0.284 4.757 4.470 0.004 0.000 0.222 290 S C 1.142 175.686 174.600 -0.093 0.000 0.985 290 S CA -0.166 58.012 58.200 -0.037 0.000 0.921 290 S CB -0.655 62.544 63.200 -0.000 0.000 0.772 290 S HN 1.138 nan 8.310 nan 0.000 0.529 291 A N 1.437 124.183 122.820 -0.122 0.000 2.450 291 A HA 0.421 4.743 4.320 0.004 0.000 0.255 291 A C 0.298 177.829 177.584 -0.088 0.000 1.096 291 A CA -0.407 51.489 52.037 -0.234 0.000 0.778 291 A CB -0.764 17.990 19.000 -0.410 0.000 1.031 291 A HN 0.561 nan 8.150 nan 0.000 0.494 292 W N 1.202 122.483 121.300 -0.031 0.000 5.963 292 W HA -0.140 4.519 4.660 -0.002 0.000 0.400 292 W C 0.188 176.698 176.519 -0.015 0.000 1.530 292 W CA -0.089 57.258 57.345 0.004 0.000 1.004 292 W CB -1.551 27.957 29.460 0.081 0.000 2.706 292 W HN 0.597 nan 8.180 nan 0.000 1.495 293 L N 1.241 122.510 121.223 0.077 0.000 2.559 293 L HA 0.293 4.636 4.340 0.004 0.000 0.274 293 L C 1.577 178.431 176.870 -0.028 0.000 1.205 293 L CA 2.752 57.532 54.840 -0.100 0.000 0.907 293 L CB 0.225 42.150 42.059 -0.224 0.000 1.153 293 L HN 0.631 nan 8.230 nan 0.000 0.490 294 G N 5.483 114.245 108.800 -0.064 0.000 2.490 294 G HA2 -0.309 3.654 3.960 0.004 0.000 0.214 294 G HA3 -0.309 3.654 3.960 0.004 0.000 0.214 294 G C 0.180 175.138 174.900 0.097 0.000 1.151 294 G CA 0.111 45.220 45.100 0.015 0.000 0.684 294 G HN 0.532 nan 8.290 nan 0.000 0.518 295 F N 4.917 124.849 119.950 -0.029 0.000 2.556 295 F HA 0.580 5.111 4.527 0.006 0.000 0.344 295 F C 1.055 176.842 175.800 -0.022 0.000 1.255 295 F CA -0.657 57.321 58.000 -0.037 0.000 1.091 295 F CB -0.070 38.888 39.000 -0.069 0.000 1.325 295 F HN 0.113 nan 8.300 nan 0.000 0.627 296 R N 4.887 125.245 120.500 -0.237 0.000 2.565 296 R HA 0.264 4.606 4.340 0.004 0.000 0.286 296 R C -0.419 175.679 176.300 -0.337 0.000 1.256 296 R CA -0.430 55.518 56.100 -0.254 0.000 1.238 296 R CB 0.524 30.684 30.300 -0.233 0.000 1.153 296 R HN 0.487 nan 8.270 nan 0.000 0.553 297 Q N 0.929 120.483 119.800 -0.410 0.000 2.387 297 Q HA 0.212 4.554 4.340 0.004 0.000 0.273 297 Q C 1.122 177.060 176.000 -0.104 0.000 1.089 297 Q CA -0.643 54.960 55.803 -0.332 0.000 0.824 297 Q CB 2.276 30.653 28.738 -0.601 0.000 1.367 297 Q HN 0.159 nan 8.270 nan 0.000 0.443 298 V N 1.176 121.095 119.914 0.009 0.000 2.295 298 V HA -0.230 3.893 4.120 0.004 0.000 0.246 298 V C 2.076 178.306 176.094 0.228 0.000 1.049 298 V CA 1.742 64.118 62.300 0.127 0.000 1.024 298 V CB -0.471 31.447 31.823 0.159 0.000 0.648 298 V HN 0.707 nan 8.190 nan 0.000 0.447 299 I N 1.173 121.913 120.570 0.283 0.000 2.208 299 I HA -0.267 3.906 4.170 0.004 0.000 0.245 299 I C 2.666 178.864 176.117 0.134 0.000 1.097 299 I CA 2.585 64.027 61.300 0.237 0.000 1.363 299 I CB -0.526 37.504 38.000 0.049 0.000 1.051 299 I HN 0.567 nan 8.210 nan 0.000 0.413 300 T N -1.473 113.131 114.554 0.083 0.000 2.857 300 T HA 0.023 4.376 4.350 0.004 0.000 0.266 300 T C 1.994 176.826 174.700 0.220 0.000 1.048 300 T CA 0.845 63.060 62.100 0.192 0.000 1.139 300 T CB -0.958 68.030 68.868 0.200 0.000 0.874 300 T HN 0.329 nan 8.240 nan 0.000 0.455 301 A N 1.262 124.158 122.820 0.126 0.000 1.902 301 A HA 0.077 4.400 4.320 0.004 0.000 0.217 301 A C 2.609 180.230 177.584 0.060 0.000 1.181 301 A CA 1.527 53.614 52.037 0.084 0.000 0.623 301 A CB -1.107 17.924 19.000 0.051 0.000 0.818 301 A HN 0.399 nan 8.150 nan 0.000 0.443 302 V N -0.224 119.736 119.914 0.075 0.000 2.427 302 V HA -0.214 3.909 4.120 0.004 0.000 0.248 302 V C 3.006 179.101 176.094 0.001 0.000 1.051 302 V CA 1.828 64.144 62.300 0.027 0.000 1.048 302 V CB -1.086 30.777 31.823 0.067 0.000 0.666 302 V HN 0.615 nan 8.190 nan 0.000 0.456 303 A N -0.813 122.033 122.820 0.043 0.000 1.898 303 A HA -0.246 4.076 4.320 0.004 0.000 0.216 303 A C 2.162 179.716 177.584 -0.050 0.000 1.181 303 A CA 1.622 53.658 52.037 -0.002 0.000 0.620 303 A CB -0.421 18.635 19.000 0.093 0.000 0.819 303 A HN 0.600 nan 8.150 nan 0.000 0.442 304 Q N -0.647 119.155 119.800 0.005 0.000 2.224 304 Q HA -0.084 4.259 4.340 0.004 0.000 0.203 304 Q C 2.123 178.079 176.000 -0.072 0.000 0.970 304 Q CA 0.981 56.749 55.803 -0.058 0.000 0.865 304 Q CB -0.364 28.351 28.738 -0.038 0.000 0.922 304 Q HN 0.696 nan 8.270 nan 0.000 0.445 305 G N 0.871 109.634 108.800 -0.063 0.000 2.418 305 G HA2 -0.239 3.724 3.960 0.004 0.000 0.217 305 G HA3 -0.239 3.724 3.960 0.004 0.000 0.217 305 G C 1.498 176.329 174.900 -0.115 0.000 1.158 305 G CA 0.808 45.870 45.100 -0.063 0.000 0.771 305 G HN 0.417 nan 8.290 nan 0.000 0.545 306 A N 0.085 122.754 122.820 -0.251 0.000 1.902 306 A HA 0.060 4.383 4.320 0.004 0.000 0.217 306 A C 2.605 179.987 177.584 -0.337 0.000 1.181 306 A CA 1.888 53.565 52.037 -0.601 0.000 0.623 306 A CB -0.625 17.695 19.000 -1.134 0.000 0.818 306 A HN 0.261 nan 8.150 nan 0.000 0.443 307 V N -0.304 119.488 119.914 -0.203 0.000 2.358 307 V HA -0.203 3.919 4.120 0.004 0.000 0.246 307 V C 3.047 179.147 176.094 0.010 0.000 1.047 307 V CA 1.841 64.103 62.300 -0.063 0.000 1.035 307 V CB -1.144 30.592 31.823 -0.145 0.000 0.658 307 V HN 0.612 nan 8.190 nan 0.000 0.452 308 A N -0.002 122.800 122.820 -0.030 0.000 1.933 308 A HA -0.105 4.218 4.320 0.004 0.000 0.218 308 A C 2.401 179.906 177.584 -0.131 0.000 1.175 308 A CA 2.008 54.024 52.037 -0.034 0.000 0.628 308 A CB -0.711 18.307 19.000 0.029 0.000 0.814 308 A HN 0.563 nan 8.150 nan 0.000 0.444 309 A N -1.067 121.736 122.820 -0.029 0.000 1.930 309 A HA -0.058 4.264 4.320 0.004 0.000 0.217 309 A C 2.280 179.921 177.584 0.094 0.000 1.175 309 A CA 2.202 54.277 52.037 0.063 0.000 0.627 309 A CB -1.116 18.006 19.000 0.205 0.000 0.815 309 A HN 0.425 nan 8.150 nan 0.000 0.443 310 T N -0.039 114.596 114.554 0.135 0.000 2.777 310 T HA -0.084 4.269 4.350 0.004 0.000 0.266 310 T C 2.249 176.892 174.700 -0.095 0.000 1.040 310 T CA 1.671 63.820 62.100 0.082 0.000 1.141 310 T CB -0.252 68.758 68.868 0.236 0.000 0.868 310 T HN 0.488 nan 8.240 nan 0.000 0.444 311 S N 1.454 117.059 115.700 -0.159 0.000 2.383 311 S HA 0.036 4.509 4.470 0.004 0.000 0.227 311 S C 2.592 176.784 174.600 -0.680 0.000 1.026 311 S CA 0.825 58.828 58.200 -0.329 0.000 0.981 311 S CB -0.504 62.569 63.200 -0.213 0.000 0.818 311 S HN 0.572 nan 8.310 nan 0.000 0.472 312 A N 0.773 122.990 122.820 -1.005 0.000 1.908 312 A HA -0.147 4.175 4.320 0.004 0.000 0.218 312 A C 1.955 179.450 177.584 -0.148 0.000 1.181 312 A CA 1.647 53.251 52.037 -0.722 0.000 0.627 312 A CB -0.957 17.813 19.000 -0.383 0.000 0.818 312 A HN 0.576 nan 8.150 nan 0.000 0.445 313 Y N 0.596 120.722 120.300 -0.290 0.000 2.145 313 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 313 Y C 2.441 178.210 175.900 -0.219 0.000 1.145 313 Y CA 2.088 60.005 58.100 -0.305 0.000 1.148 313 Y CB -0.362 37.630 38.460 -0.780 0.000 0.981 313 Y HN 0.272 nan 8.280 nan 0.000 0.507 314 R N -1.519 118.795 120.500 -0.310 0.000 2.092 314 R HA -0.189 4.154 4.340 0.004 0.000 0.231 314 R C 2.147 178.342 176.300 -0.175 0.000 1.119 314 R CA 1.601 57.514 56.100 -0.312 0.000 0.970 314 R CB -0.745 29.436 30.300 -0.197 0.000 0.864 314 R HN 0.503 nan 8.270 nan 0.000 0.440 315 Y N 0.859 121.071 120.300 -0.146 0.000 2.200 315 Y HA -0.184 4.368 4.550 0.004 0.000 0.290 315 Y C 2.003 177.887 175.900 -0.026 0.000 1.137 315 Y CA 1.230 59.333 58.100 0.006 0.000 1.163 315 Y CB -0.100 38.519 38.460 0.265 0.000 0.988 315 Y HN -0.243 nan 8.280 nan 0.000 0.518 316 V N 0.236 120.207 119.914 0.095 0.000 2.358 316 V HA -0.309 3.813 4.120 0.004 0.000 0.246 316 V C 2.570 178.565 176.094 -0.164 0.000 1.047 316 V CA 2.440 64.745 62.300 0.009 0.000 1.035 316 V CB -1.355 30.518 31.823 0.084 0.000 0.658 316 V HN 0.702 nan 8.190 nan 0.000 0.452 317 T N -1.806 112.568 114.554 -0.301 0.000 2.788 317 T HA -0.233 4.120 4.350 0.004 0.000 0.268 317 T C 1.659 176.216 174.700 -0.239 0.000 1.044 317 T CA 1.726 63.632 62.100 -0.323 0.000 1.139 317 T CB -0.378 68.161 68.868 -0.549 0.000 0.867 317 T HN 0.573 nan 8.240 nan 0.000 0.454 318 E N 1.168 121.215 120.200 -0.254 0.000 2.072 318 E HA -0.004 4.349 4.350 0.004 0.000 0.191 318 E C 1.378 177.844 176.600 -0.223 0.000 0.985 318 E CA 0.580 56.846 56.400 -0.223 0.000 0.801 318 E CB 0.003 29.566 29.700 -0.229 0.000 0.750 318 E HN 0.603 nan 8.360 nan 0.000 0.452 319 K N 0.000 120.225 120.400 -0.291 0.000 2.780 319 K HA 0.000 4.322 4.320 0.004 0.000 0.191 319 K CA 0.000 56.138 56.287 -0.249 0.000 0.838 319 K CB 0.000 32.316 32.500 -0.306 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543