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 1j39_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN XXXXKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NXXXRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 5.571 126.024 120.400 0.088 0.000 2.358 2 K HA 0.782 5.103 4.320 0.001 0.000 0.260 2 K C -1.043 175.714 176.600 0.261 0.000 0.956 2 K CA -0.530 55.855 56.287 0.163 0.000 0.834 2 K CB 1.791 34.362 32.500 0.118 0.000 1.102 2 K HN 0.692 nan 8.250 nan 0.000 0.431 3 I N 1.917 122.624 120.570 0.228 0.000 2.525 3 I HA 0.534 4.704 4.170 0.001 0.000 0.301 3 I C -0.323 175.813 176.117 0.032 0.000 0.992 3 I CA -0.864 60.515 61.300 0.132 0.000 1.162 3 I CB 1.966 40.002 38.000 0.060 0.000 1.332 3 I HN 0.596 nan 8.210 nan 0.000 0.458 4 A N 6.671 129.373 122.820 -0.198 0.000 2.414 4 A HA 0.862 5.182 4.320 0.001 0.000 0.306 4 A C -0.954 176.500 177.584 -0.218 0.000 1.054 4 A CA -0.466 51.291 52.037 -0.467 0.000 0.724 4 A CB 1.196 19.525 19.000 -1.118 0.000 1.267 4 A HN 0.629 nan 8.150 nan 0.000 0.418 5 I N 2.568 123.035 120.570 -0.172 0.000 2.465 5 I HA 0.529 4.700 4.170 0.001 0.000 0.291 5 I C -0.720 175.333 176.117 -0.106 0.000 1.014 5 I CA -0.468 60.780 61.300 -0.086 0.000 1.093 5 I CB 1.843 39.819 38.000 -0.040 0.000 1.267 5 I HN 0.671 nan 8.210 nan 0.000 0.431 6 I N 5.991 126.549 120.570 -0.020 0.000 2.582 6 I HA 0.361 4.532 4.170 0.001 0.000 0.292 6 I C -1.100 175.059 176.117 0.070 0.000 1.066 6 I CA -0.560 60.755 61.300 0.024 0.000 1.053 6 I CB 1.946 40.048 38.000 0.171 0.000 1.241 6 I HN 0.557 nan 8.210 nan 0.000 0.421 7 N N 7.563 126.294 118.700 0.051 0.000 2.406 7 N HA 0.154 4.895 4.740 0.001 0.000 0.251 7 N C 0.546 176.139 175.510 0.138 0.000 1.069 7 N CA -0.111 52.983 53.050 0.075 0.000 0.947 7 N CB 1.379 39.880 38.487 0.023 0.000 1.111 7 N HN 0.840 nan 8.380 nan 0.000 0.497 8 M N 2.484 122.196 119.600 0.188 0.000 2.358 8 M HA -0.047 4.434 4.480 0.001 0.000 0.264 8 M C 1.037 177.425 176.300 0.146 0.000 1.064 8 M CA 1.595 57.021 55.300 0.210 0.000 1.093 8 M CB 0.188 32.983 32.600 0.325 0.000 1.401 8 M HN 0.627 nan 8.290 nan 0.000 0.440 9 G N -0.969 107.907 108.800 0.127 0.000 3.443 9 G HA2 0.170 4.130 3.960 0.001 0.000 0.252 9 G HA3 0.170 4.130 3.960 0.001 0.000 0.252 9 G C -0.836 174.100 174.900 0.060 0.000 1.015 9 G CA -0.383 44.767 45.100 0.084 0.000 0.891 9 G HN 0.327 nan 8.290 nan 0.000 0.510 10 N N 0.113 118.849 118.700 0.060 0.000 2.235 10 N HA 0.315 5.055 4.740 0.001 0.000 0.293 10 N C -0.992 174.530 175.510 0.019 0.000 1.083 10 N CA -0.726 52.345 53.050 0.036 0.000 0.801 10 N CB 1.581 40.090 38.487 0.036 0.000 1.559 10 N HN 0.098 nan 8.380 nan 0.000 0.472 11 N N 0.147 118.849 118.700 0.005 0.000 2.441 11 N HA 0.194 4.934 4.740 0.001 0.000 0.251 11 N C -1.287 174.191 175.510 -0.054 0.000 1.242 11 N CA 0.107 53.147 53.050 -0.017 0.000 0.898 11 N CB 0.530 39.007 38.487 -0.017 0.000 1.100 11 N HN 0.189 nan 8.380 nan 0.000 0.443 12 V N 4.905 124.763 119.914 -0.095 0.000 2.407 12 V HA 0.582 4.703 4.120 0.001 0.000 0.291 12 V C -0.138 175.868 176.094 -0.146 0.000 1.018 12 V CA -0.507 61.706 62.300 -0.144 0.000 0.842 12 V CB -0.037 31.674 31.823 -0.186 0.000 0.996 12 V HN 0.709 nan 8.190 nan 0.000 0.426 13 I N 2.541 123.023 120.570 -0.146 0.000 2.739 13 I HA 0.396 4.567 4.170 0.001 0.000 0.295 13 I C -0.285 175.761 176.117 -0.118 0.000 1.677 13 I CA -1.015 60.236 61.300 -0.081 0.000 0.976 13 I CB 1.825 39.799 38.000 -0.042 0.000 1.430 13 I HN 0.771 nan 8.210 nan 0.000 0.525 14 N N 1.268 119.950 118.700 -0.029 0.000 5.486 14 N HA -0.284 4.457 4.740 0.001 0.000 0.336 14 N C -1.153 174.167 175.510 -0.317 0.000 0.913 14 N CA 1.091 54.137 53.050 -0.007 0.000 1.317 14 N CB -0.664 37.899 38.487 0.126 0.000 0.763 14 N HN 0.593 nan 8.380 nan 0.000 0.559 15 F N -0.301 119.638 119.950 -0.020 0.000 2.798 15 F HA 0.404 4.932 4.527 0.001 0.000 0.333 15 F C 1.061 176.873 175.800 0.020 0.000 1.324 15 F CA -0.622 57.357 58.000 -0.036 0.000 1.183 15 F CB 0.647 39.621 39.000 -0.043 0.000 1.132 15 F HN 0.335 nan 8.300 nan 0.000 0.521 16 K N -0.370 120.106 120.400 0.126 0.000 2.444 16 K HA 0.142 4.463 4.320 0.001 0.000 0.193 16 K C 0.729 177.387 176.600 0.097 0.000 1.024 16 K CA 0.334 56.686 56.287 0.109 0.000 1.077 16 K CB 0.549 33.093 32.500 0.073 0.000 0.833 16 K HN 0.286 nan 8.250 nan 0.000 0.517 17 T N -1.322 113.288 114.554 0.093 0.000 2.840 17 T HA 0.144 4.495 4.350 0.001 0.000 0.317 17 T C 0.953 175.719 174.700 0.110 0.000 1.401 17 T CA -0.764 61.392 62.100 0.093 0.000 1.028 17 T CB 1.581 70.487 68.868 0.064 0.000 1.317 17 T HN -0.248 nan 8.240 nan 0.000 0.495 18 V N 3.924 123.913 119.914 0.125 0.000 2.287 18 V HA -0.061 4.060 4.120 0.001 0.000 0.248 18 V C -0.537 175.634 176.094 0.129 0.000 1.053 18 V CA 2.170 64.560 62.300 0.149 0.000 1.027 18 V CB -1.330 30.578 31.823 0.141 0.000 0.646 18 V HN 0.780 nan 8.190 nan 0.000 0.447 19 P HA -0.146 nan 4.420 nan 0.000 0.216 19 P C 2.024 179.331 177.300 0.012 0.000 1.153 19 P CA 2.057 65.198 63.100 0.069 0.000 0.848 19 P CB -0.049 31.691 31.700 0.067 0.000 0.787 20 S N -0.674 115.013 115.700 -0.022 0.000 2.368 20 S HA -0.076 4.395 4.470 0.001 0.000 0.224 20 S C 2.198 176.662 174.600 -0.226 0.000 1.029 20 S CA 1.558 59.686 58.200 -0.120 0.000 0.988 20 S CB -0.863 62.265 63.200 -0.120 0.000 0.838 20 S HN 0.075 nan 8.310 nan 0.000 0.462 21 S N 1.000 116.629 115.700 -0.119 0.000 2.355 21 S HA -0.104 4.366 4.470 0.001 0.000 0.222 21 S C 1.873 176.461 174.600 -0.020 0.000 1.031 21 S CA 1.398 59.531 58.200 -0.113 0.000 0.993 21 S CB -0.514 62.854 63.200 0.280 0.000 0.859 21 S HN 0.753 nan 8.310 nan 0.000 0.453 22 E N 0.677 120.963 120.200 0.142 0.000 2.153 22 E HA -0.160 4.191 4.350 0.001 0.000 0.194 22 E C 1.688 178.258 176.600 -0.051 0.000 0.988 22 E CA 1.504 57.994 56.400 0.151 0.000 0.811 22 E CB -0.151 29.656 29.700 0.179 0.000 0.746 22 E HN 0.410 nan 8.360 nan 0.000 0.466 23 T N 1.103 115.603 114.554 -0.090 0.000 2.708 23 T HA -0.110 4.240 4.350 0.001 0.000 0.266 23 T C 1.870 176.479 174.700 -0.151 0.000 1.037 23 T CA 1.401 63.429 62.100 -0.120 0.000 1.146 23 T CB -0.161 68.626 68.868 -0.134 0.000 0.865 23 T HN 0.207 nan 8.240 nan 0.000 0.435 24 I N -0.238 120.149 120.570 -0.305 0.000 2.252 24 I HA -0.154 4.017 4.170 0.001 0.000 0.245 24 I C 2.131 178.164 176.117 -0.140 0.000 1.102 24 I CA 1.376 62.464 61.300 -0.353 0.000 1.385 24 I CB -0.376 37.062 38.000 -0.936 0.000 1.064 24 I HN 0.216 nan 8.210 nan 0.000 0.414 25 Y N 0.694 120.964 120.300 -0.051 0.000 2.242 25 Y HA -0.128 4.422 4.550 0.001 0.000 0.291 25 Y C 2.363 178.138 175.900 -0.208 0.000 1.137 25 Y CA 0.984 59.055 58.100 -0.049 0.000 1.181 25 Y CB -0.651 37.824 38.460 0.025 0.000 0.989 25 Y HN 0.075 nan 8.280 nan 0.000 0.527 26 L N -1.725 119.390 121.223 -0.180 0.000 2.056 26 L HA -0.214 4.127 4.340 0.001 0.000 0.207 26 L C 2.329 179.163 176.870 -0.059 0.000 1.078 26 L CA 1.197 55.897 54.840 -0.233 0.000 0.749 26 L CB -0.646 41.281 42.059 -0.220 0.000 0.901 26 L HN 0.196 nan 8.230 nan 0.000 0.433 27 F N 1.216 121.082 119.950 -0.140 0.000 2.126 27 F HA -0.265 4.263 4.527 0.001 0.000 0.299 27 F C 2.528 178.297 175.800 -0.052 0.000 1.096 27 F CA 1.877 59.817 58.000 -0.101 0.000 1.255 27 F CB -0.305 38.620 39.000 -0.125 0.000 0.997 27 F HN -0.104 nan 8.300 nan 0.000 0.479 28 K N -0.026 120.211 120.400 -0.272 0.000 2.025 28 K HA -0.135 4.186 4.320 0.001 0.000 0.207 28 K C 2.209 178.707 176.600 -0.170 0.000 1.049 28 K CA 1.499 57.602 56.287 -0.308 0.000 0.933 28 K CB -0.596 31.888 32.500 -0.027 0.000 0.714 28 K HN 0.268 nan 8.250 nan 0.000 0.438 29 V N 1.293 121.174 119.914 -0.055 0.000 2.515 29 V HA -0.163 3.958 4.120 0.001 0.000 0.250 29 V C 1.957 178.019 176.094 -0.053 0.000 1.058 29 V CA 1.386 63.694 62.300 0.012 0.000 1.064 29 V CB -0.182 31.726 31.823 0.141 0.000 0.675 29 V HN 0.326 nan 8.190 nan 0.000 0.461 30 I N -0.588 119.898 120.570 -0.141 0.000 2.353 30 I HA -0.152 4.019 4.170 0.001 0.000 0.248 30 I C 2.523 178.572 176.117 -0.113 0.000 1.119 30 I CA 1.488 62.696 61.300 -0.154 0.000 1.417 30 I CB -0.342 37.586 38.000 -0.121 0.000 1.078 30 I HN 0.250 nan 8.210 nan 0.000 0.421 31 S N 0.431 116.011 115.700 -0.200 0.000 2.368 31 S HA -0.170 4.301 4.470 0.001 0.000 0.224 31 S C 1.722 176.256 174.600 -0.110 0.000 1.029 31 S CA 1.150 59.232 58.200 -0.197 0.000 0.988 31 S CB -0.280 62.683 63.200 -0.395 0.000 0.838 31 S HN 0.462 nan 8.310 nan 0.000 0.462 32 E N 0.680 120.824 120.200 -0.094 0.000 2.401 32 E HA -0.005 4.345 4.350 0.001 0.000 0.199 32 E C 1.422 178.016 176.600 -0.010 0.000 1.023 32 E CA 0.555 56.933 56.400 -0.037 0.000 0.859 32 E CB -0.220 29.474 29.700 -0.011 0.000 0.780 32 E HN 0.530 nan 8.360 nan 0.000 0.523 33 M N -0.696 118.896 119.600 -0.014 0.000 2.595 33 M HA 0.064 4.545 4.480 0.001 0.000 0.248 33 M C 0.938 177.237 176.300 -0.001 0.000 1.119 33 M CA 0.541 55.843 55.300 0.003 0.000 1.079 33 M CB 0.639 33.239 32.600 -0.001 0.000 1.472 33 M HN 0.230 nan 8.290 nan 0.000 0.501 34 G N 1.792 110.586 108.800 -0.010 0.000 2.165 34 G HA2 -0.201 3.759 3.960 0.001 0.000 0.226 34 G HA3 -0.201 3.759 3.960 0.001 0.000 0.226 34 G C -0.370 174.529 174.900 -0.001 0.000 1.035 34 G CA -0.379 44.718 45.100 -0.005 0.000 0.744 34 G HN 0.380 nan 8.290 nan 0.000 0.501 35 L N 0.095 121.317 121.223 -0.002 0.000 2.334 35 L HA 0.485 4.825 4.340 0.001 0.000 0.276 35 L C 0.267 177.154 176.870 0.030 0.000 1.014 35 L CA -1.265 53.584 54.840 0.014 0.000 0.815 35 L CB 1.660 43.732 42.059 0.022 0.000 1.268 35 L HN 0.151 nan 8.230 nan 0.000 0.428 36 N N 2.824 121.555 118.700 0.051 0.000 2.402 36 N HA 0.224 4.965 4.740 0.001 0.000 0.252 36 N C -1.333 174.255 175.510 0.129 0.000 1.118 36 N CA 0.132 53.232 53.050 0.084 0.000 0.945 36 N CB 1.104 39.639 38.487 0.079 0.000 1.147 36 N HN 0.389 nan 8.380 nan 0.000 0.495 37 V N 3.130 123.145 119.914 0.169 0.000 2.841 37 V HA 0.521 4.642 4.120 0.001 0.000 0.310 37 V C -1.398 174.893 176.094 0.328 0.000 1.090 37 V CA -0.760 61.676 62.300 0.227 0.000 0.930 37 V CB 2.212 34.166 31.823 0.218 0.000 1.014 37 V HN 0.554 nan 8.190 nan 0.000 0.425 38 D N 4.460 124.960 120.400 0.167 0.000 2.433 38 D HA 0.570 5.211 4.640 0.001 0.000 0.236 38 D C -0.693 175.470 176.300 -0.228 0.000 1.026 38 D CA -0.047 53.959 54.000 0.010 0.000 0.884 38 D CB 2.544 43.385 40.800 0.068 0.000 1.384 38 D HN 0.511 nan 8.370 nan 0.000 0.477 39 I N 1.959 122.262 120.570 -0.445 0.000 2.354 39 I HA 0.268 4.439 4.170 0.001 0.000 0.292 39 I C -0.412 175.458 176.117 -0.412 0.000 0.989 39 I CA -0.740 60.278 61.300 -0.469 0.000 1.188 39 I CB 1.218 38.835 38.000 -0.638 0.000 1.342 39 I HN 0.055 nan 8.210 nan 0.000 0.457 40 I N 5.291 125.605 120.570 -0.427 0.000 2.354 40 I HA 0.451 4.621 4.170 0.001 0.000 0.292 40 I C 0.220 175.804 176.117 -0.889 0.000 0.989 40 I CA 0.080 61.002 61.300 -0.631 0.000 1.188 40 I CB 1.068 38.673 38.000 -0.657 0.000 1.342 40 I HN 0.530 nan 8.210 nan 0.000 0.457 41 S N 4.356 119.430 115.700 -1.042 0.000 2.998 41 S HA 0.594 5.065 4.470 0.001 0.000 0.321 41 S C 1.040 175.079 174.600 -0.935 0.000 1.171 41 S CA -0.579 57.061 58.200 -0.933 0.000 0.882 41 S CB 0.997 63.950 63.200 -0.412 0.000 1.301 41 S HN 0.538 nan 8.310 nan 0.000 0.629 42 L N 0.616 121.655 121.223 -0.306 0.000 2.083 42 L HA 0.102 4.443 4.340 0.001 0.000 0.209 42 L C 0.543 177.347 176.870 -0.110 0.000 1.083 42 L CA 1.271 56.077 54.840 -0.057 0.000 0.752 42 L CB -0.307 41.771 42.059 0.032 0.000 0.899 42 L HN 0.408 nan 8.230 nan 0.000 0.433 43 K N -0.629 119.678 120.400 -0.156 0.000 2.444 43 K HA 0.335 4.655 4.320 0.001 0.000 0.252 43 K C -0.961 175.548 176.600 -0.152 0.000 0.993 43 K CA -0.845 55.369 56.287 -0.121 0.000 0.847 43 K CB 1.524 33.978 32.500 -0.076 0.000 1.340 43 K HN -0.147 nan 8.250 nan 0.000 0.446 44 N N -0.289 118.342 118.700 -0.116 0.000 2.514 44 N HA 0.470 5.211 4.740 0.001 0.000 0.277 44 N C -0.333 175.114 175.510 -0.105 0.000 1.126 44 N CA 0.021 53.003 53.050 -0.114 0.000 0.978 44 N CB 1.473 39.911 38.487 -0.081 0.000 1.106 44 N HN 0.697 nan 8.380 nan 0.000 0.461 45 G N -1.097 107.631 108.800 -0.120 0.000 2.706 45 G HA2 0.264 4.224 3.960 0.001 0.000 0.307 45 G HA3 0.264 4.224 3.960 0.001 0.000 0.307 45 G C 0.563 175.360 174.900 -0.170 0.000 1.307 45 G CA -0.516 44.505 45.100 -0.131 0.000 0.790 45 G HN 0.411 nan 8.290 nan 0.000 0.503 46 V N -2.360 117.392 119.914 -0.270 0.000 2.759 46 V HA 0.042 4.162 4.120 0.001 0.000 0.256 46 V C 1.587 177.444 176.094 -0.394 0.000 1.080 46 V CA 1.576 63.649 62.300 -0.378 0.000 1.101 46 V CB -1.005 30.475 31.823 -0.572 0.000 0.698 46 V HN 0.564 nan 8.190 nan 0.000 0.477 47 Y N 1.312 121.548 120.300 -0.105 0.000 2.426 47 Y HA 0.436 4.986 4.550 0.001 0.000 0.249 47 Y C 1.192 176.875 175.900 -0.361 0.000 1.103 47 Y CA -0.030 57.956 58.100 -0.191 0.000 1.256 47 Y CB 0.068 38.398 38.460 -0.216 0.000 1.208 47 Y HN 0.479 nan 8.280 nan 0.000 0.519 48 T N -2.054 112.406 114.554 -0.157 0.000 2.883 48 T HA 0.679 5.029 4.350 0.001 0.000 0.296 48 T C -0.897 173.681 174.700 -0.203 0.000 1.117 48 T CA -1.080 60.876 62.100 -0.240 0.000 1.006 48 T CB 3.016 71.730 68.868 -0.256 0.000 1.191 48 T HN -0.101 nan 8.240 nan 0.000 0.508 49 K N 1.008 121.264 120.400 -0.240 0.000 2.318 49 K HA 0.653 4.974 4.320 0.001 0.000 0.249 49 K C -0.130 176.289 176.600 -0.302 0.000 0.942 49 K CA -0.908 55.264 56.287 -0.192 0.000 0.808 49 K CB 2.153 34.585 32.500 -0.113 0.000 1.189 49 K HN 0.870 nan 8.250 nan 0.000 0.428 50 S N 0.549 116.108 115.700 -0.236 0.000 2.601 50 S HA 0.204 4.675 4.470 0.001 0.000 0.271 50 S C 0.889 175.310 174.600 -0.299 0.000 1.305 50 S CA -0.502 57.520 58.200 -0.297 0.000 1.022 50 S CB 0.213 63.334 63.200 -0.130 0.000 0.940 50 S HN 0.481 nan 8.310 nan 0.000 0.525 51 F N 0.856 120.666 119.950 -0.233 0.000 2.161 51 F HA -0.074 4.454 4.527 0.001 0.000 0.300 51 F C 2.480 178.245 175.800 -0.059 0.000 1.089 51 F CA 1.587 59.386 58.000 -0.334 0.000 1.282 51 F CB -0.509 38.292 39.000 -0.332 0.000 1.010 51 F HN 0.707 nan 8.300 nan 0.000 0.485 52 D N 0.173 120.664 120.400 0.151 0.000 2.269 52 D HA -0.126 4.515 4.640 0.001 0.000 0.208 52 D C 1.269 177.627 176.300 0.097 0.000 0.963 52 D CA 0.878 54.954 54.000 0.127 0.000 0.864 52 D CB 0.083 40.935 40.800 0.088 0.000 0.936 52 D HN 0.237 nan 8.370 nan 0.000 0.505 53 E N 0.189 120.426 120.200 0.063 0.000 2.463 53 E HA 0.086 4.436 4.350 0.001 0.000 0.193 53 E C 0.552 177.205 176.600 0.089 0.000 1.041 53 E CA -0.076 56.356 56.400 0.054 0.000 0.879 53 E CB 0.950 30.658 29.700 0.013 0.000 0.997 53 E HN 0.266 nan 8.360 nan 0.000 0.478 54 V N -2.457 117.552 119.914 0.159 0.000 3.130 54 V HA 0.547 4.668 4.120 0.001 0.000 0.310 54 V C -0.806 175.476 176.094 0.313 0.000 1.158 54 V CA -1.215 61.225 62.300 0.233 0.000 1.029 54 V CB 2.876 34.912 31.823 0.355 0.000 1.057 54 V HN -0.199 nan 8.190 nan 0.000 0.436 55 D N 1.743 122.288 120.400 0.242 0.000 2.392 55 D HA 0.271 4.912 4.640 0.001 0.000 0.228 55 D C 0.835 177.284 176.300 0.250 0.000 1.074 55 D CA -0.035 54.085 54.000 0.200 0.000 0.838 55 D CB 1.974 42.822 40.800 0.080 0.000 1.067 55 D HN 0.560 nan 8.370 nan 0.000 0.511 56 V N 5.058 125.107 119.914 0.226 0.000 2.439 56 V HA -0.234 3.886 4.120 0.001 0.000 0.253 56 V C 1.407 177.682 176.094 0.303 0.000 1.074 56 V CA 1.744 64.075 62.300 0.052 0.000 1.076 56 V CB -0.303 31.046 31.823 -0.791 0.000 0.664 56 V HN 0.557 nan 8.190 nan 0.000 0.461 57 N N 0.075 118.895 118.700 0.200 0.000 2.461 57 N HA -0.046 4.695 4.740 0.001 0.000 0.188 57 N C 0.891 176.460 175.510 0.098 0.000 1.134 57 N CA 0.828 53.985 53.050 0.178 0.000 0.878 57 N CB -0.057 38.452 38.487 0.037 0.000 0.972 57 N HN 0.586 nan 8.380 nan 0.000 0.456 58 D N -0.331 120.072 120.400 0.004 0.000 2.347 58 D HA -0.030 4.611 4.640 0.001 0.000 0.213 58 D C -0.050 176.124 176.300 -0.210 0.000 0.985 58 D CA 0.490 54.396 54.000 -0.158 0.000 0.879 58 D CB 0.129 40.746 40.800 -0.305 0.000 0.919 58 D HN 0.215 nan 8.370 nan 0.000 0.526 59 Y N 1.247 121.638 120.300 0.152 0.000 2.308 59 Y HA 0.127 4.678 4.550 0.001 0.000 0.329 59 Y C 1.521 177.543 175.900 0.204 0.000 1.111 59 Y CA -0.540 57.647 58.100 0.144 0.000 1.179 59 Y CB 1.020 39.540 38.460 0.100 0.000 1.201 59 Y HN -0.211 nan 8.280 nan 0.000 0.483 60 D N 1.765 122.333 120.400 0.279 0.000 2.249 60 D HA 0.000 4.641 4.640 0.001 0.000 0.205 60 D C 0.242 176.691 176.300 0.249 0.000 0.962 60 D CA 1.060 55.185 54.000 0.207 0.000 0.860 60 D CB 0.477 41.340 40.800 0.106 0.000 0.955 60 D HN 0.368 nan 8.370 nan 0.000 0.505 61 R N 0.623 121.254 120.500 0.219 0.000 2.564 61 R HA 0.403 4.744 4.340 0.001 0.000 0.284 61 R C -1.244 175.093 176.300 0.062 0.000 1.031 61 R CA -0.824 55.358 56.100 0.137 0.000 0.904 61 R CB 2.144 32.366 30.300 -0.130 0.000 1.199 61 R HN -0.028 nan 8.270 nan 0.000 0.443 62 L N 4.395 125.656 121.223 0.063 0.000 2.316 62 L HA 0.555 4.895 4.340 0.001 0.000 0.280 62 L C -0.841 176.058 176.870 0.048 0.000 1.006 62 L CA -0.314 54.443 54.840 -0.139 0.000 0.836 62 L CB 1.008 42.704 42.059 -0.605 0.000 1.221 62 L HN 0.565 nan 8.230 nan 0.000 0.418 63 I N 5.544 126.122 120.570 0.014 0.000 2.359 63 I HA 0.503 4.674 4.170 0.001 0.000 0.294 63 I C -0.636 175.521 176.117 0.067 0.000 0.987 63 I CA -0.818 60.526 61.300 0.072 0.000 1.225 63 I CB 1.751 39.786 38.000 0.058 0.000 1.366 63 I HN 0.265 nan 8.210 nan 0.000 0.466 64 V N 6.655 126.631 119.914 0.103 0.000 2.656 64 V HA 0.577 4.697 4.120 0.001 0.000 0.307 64 V C -0.139 175.977 176.094 0.035 0.000 1.051 64 V CA -0.651 61.733 62.300 0.140 0.000 0.893 64 V CB 2.141 34.135 31.823 0.284 0.000 0.999 64 V HN 0.569 nan 8.190 nan 0.000 0.426 65 V N 0.992 120.938 119.914 0.052 0.000 3.141 65 V HA 0.664 4.785 4.120 0.001 0.000 0.312 65 V C -0.037 176.122 176.094 0.109 0.000 1.157 65 V CA -0.945 61.340 62.300 -0.025 0.000 1.041 65 V CB 1.692 33.516 31.823 0.001 0.000 1.071 65 V HN 1.065 nan 8.190 nan 0.000 0.441 66 N N 1.099 119.869 118.700 0.117 0.000 2.498 66 N HA -0.168 4.572 4.740 0.001 0.000 0.297 66 N C -0.414 175.261 175.510 0.275 0.000 1.338 66 N CA 0.682 53.851 53.050 0.197 0.000 0.681 66 N CB -0.197 38.370 38.487 0.133 0.000 0.952 66 N HN 0.951 nan 8.380 nan 0.000 0.524 67 S N 2.676 118.603 115.700 0.379 0.000 2.404 67 S HA 0.206 4.677 4.470 0.001 0.000 0.309 67 S C 0.905 175.616 174.600 0.185 0.000 1.076 67 S CA -0.713 57.672 58.200 0.308 0.000 1.095 67 S CB 1.626 65.034 63.200 0.346 0.000 0.972 67 S HN 0.533 nan 8.310 nan 0.000 0.484 68 S N 2.381 118.155 115.700 0.124 0.000 2.501 68 S HA -0.025 4.446 4.470 0.001 0.000 0.220 68 S C 2.586 177.218 174.600 0.053 0.000 0.997 68 S CA 0.700 58.951 58.200 0.085 0.000 0.919 68 S CB -0.654 62.585 63.200 0.065 0.000 0.778 68 S HN 0.800 nan 8.310 nan 0.000 0.523 69 I N 2.362 122.950 120.570 0.030 0.000 2.094 69 I HA -0.267 3.903 4.170 0.001 0.000 0.236 69 I C 1.439 177.565 176.117 0.015 0.000 1.016 69 I CA 2.348 63.649 61.300 0.002 0.000 1.294 69 I CB -2.273 35.697 38.000 -0.050 0.000 1.006 69 I HN 0.662 nan 8.210 nan 0.000 0.397 76 P HA 0.121 nan 4.420 nan 0.000 0.266 76 P C -0.168 176.900 177.300 -0.387 0.000 1.180 76 P CA 0.323 63.332 63.100 -0.153 0.000 0.765 76 P CB 0.496 32.162 31.700 -0.057 0.000 0.806 77 N N 1.125 119.664 118.700 -0.269 0.000 2.966 77 N HA 0.225 4.966 4.740 0.001 0.000 0.314 77 N C 0.382 175.772 175.510 -0.201 0.000 1.397 77 N CA -0.881 52.015 53.050 -0.256 0.000 0.776 77 N CB -0.036 38.364 38.487 -0.145 0.000 1.576 77 N HN 0.025 nan 8.380 nan 0.000 0.592 78 L N -0.443 120.701 121.223 -0.132 0.000 2.042 78 L HA -0.069 4.272 4.340 0.001 0.000 0.210 78 L C 2.019 178.869 176.870 -0.034 0.000 1.076 78 L CA 2.444 57.245 54.840 -0.064 0.000 0.749 78 L CB -1.710 40.337 42.059 -0.020 0.000 0.893 78 L HN 0.852 nan 8.230 nan 0.000 0.432 79 A N -0.085 122.727 122.820 -0.013 0.000 1.877 79 A HA -0.205 4.116 4.320 0.001 0.000 0.216 79 A C 2.240 179.824 177.584 0.001 0.000 1.186 79 A CA 1.736 53.796 52.037 0.039 0.000 0.620 79 A CB -0.558 18.469 19.000 0.044 0.000 0.822 79 A HN 0.448 nan 8.150 nan 0.000 0.443 80 I N -0.253 120.294 120.570 -0.039 0.000 2.142 80 I HA -0.226 3.945 4.170 0.001 0.000 0.240 80 I C 2.317 178.372 176.117 -0.102 0.000 1.078 80 I CA 0.854 62.123 61.300 -0.050 0.000 1.343 80 I CB -0.328 37.633 38.000 -0.064 0.000 1.046 80 I HN 0.230 nan 8.210 nan 0.000 0.405 81 L N 0.231 121.354 121.223 -0.167 0.000 2.046 81 L HA -0.191 4.150 4.340 0.001 0.000 0.208 81 L C 2.703 179.475 176.870 -0.163 0.000 1.077 81 L CA 1.878 56.582 54.840 -0.226 0.000 0.747 81 L CB -1.405 40.419 42.059 -0.391 0.000 0.896 81 L HN 0.244 nan 8.230 nan 0.000 0.432 82 S N -0.005 115.583 115.700 -0.188 0.000 2.382 82 S HA -0.117 4.354 4.470 0.001 0.000 0.228 82 S C 2.144 176.317 174.600 -0.712 0.000 1.027 82 S CA 1.109 59.067 58.200 -0.402 0.000 0.991 82 S CB -0.174 62.804 63.200 -0.371 0.000 0.823 82 S HN 0.509 nan 8.310 nan 0.000 0.469 83 A N 1.682 124.228 122.820 -0.457 0.000 1.877 83 A HA -0.132 4.188 4.320 0.001 0.000 0.216 83 A C 2.196 179.749 177.584 -0.051 0.000 1.186 83 A CA 1.150 53.045 52.037 -0.236 0.000 0.620 83 A CB -0.594 18.427 19.000 0.035 0.000 0.822 83 A HN 0.360 nan 8.150 nan 0.000 0.443 84 Q N -0.264 119.513 119.800 -0.039 0.000 2.061 84 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 84 Q C 2.137 178.154 176.000 0.029 0.000 0.984 84 Q CA 2.030 57.844 55.803 0.017 0.000 0.846 84 Q CB -0.431 28.294 28.738 -0.022 0.000 0.902 84 Q HN 0.800 nan 8.270 nan 0.000 0.421 85 K N -0.208 120.187 120.400 -0.007 0.000 2.057 85 K HA -0.159 4.161 4.320 0.001 0.000 0.207 85 K C 2.028 178.674 176.600 0.076 0.000 1.049 85 K CA 0.902 57.211 56.287 0.036 0.000 0.931 85 K CB -0.202 32.320 32.500 0.038 0.000 0.714 85 K HN 0.029 nan 8.250 nan 0.000 0.440 86 F N 1.517 121.374 119.950 -0.155 0.000 2.075 86 F HA -0.136 4.392 4.527 0.001 0.000 0.297 86 F C 2.064 177.884 175.800 0.033 0.000 1.113 86 F CA 1.677 59.630 58.000 -0.078 0.000 1.218 86 F CB -0.256 38.632 39.000 -0.188 0.000 0.984 86 F HN -0.019 nan 8.300 nan 0.000 0.472 87 M N -0.338 119.325 119.600 0.106 0.000 2.213 87 M HA -0.177 4.304 4.480 0.001 0.000 0.263 87 M C 2.328 178.669 176.300 0.069 0.000 1.062 87 M CA 1.571 56.910 55.300 0.064 0.000 1.105 87 M CB -0.674 32.011 32.600 0.142 0.000 1.385 87 M HN 0.254 nan 8.290 nan 0.000 0.417 88 A N 0.452 123.311 122.820 0.064 0.000 1.972 88 A HA -0.156 4.165 4.320 0.001 0.000 0.219 88 A C 2.074 179.679 177.584 0.035 0.000 1.169 88 A CA 1.555 53.626 52.037 0.056 0.000 0.635 88 A CB -0.419 18.614 19.000 0.055 0.000 0.810 88 A HN 0.457 nan 8.150 nan 0.000 0.446 89 K N -2.116 118.293 120.400 0.014 0.000 2.361 89 K HA 0.049 4.369 4.320 0.001 0.000 0.196 89 K C -0.072 176.533 176.600 0.007 0.000 1.039 89 K CA -0.173 56.114 56.287 -0.000 0.000 1.001 89 K CB 0.010 32.505 32.500 -0.009 0.000 0.795 89 K HN 0.489 nan 8.250 nan 0.000 0.495 90 Y N 2.531 122.740 120.300 -0.151 0.000 2.526 90 Y HA -0.073 4.478 4.550 0.001 0.000 0.330 90 Y C 0.674 176.527 175.900 -0.078 0.000 1.156 90 Y CA 0.290 58.309 58.100 -0.136 0.000 1.419 90 Y CB 0.606 38.975 38.460 -0.151 0.000 1.250 90 Y HN -0.158 nan 8.280 nan 0.000 0.540 91 K N 2.706 122.804 120.400 -0.504 0.000 2.374 91 K HA 0.207 4.528 4.320 0.001 0.000 0.196 91 K C 0.023 176.345 176.600 -0.465 0.000 1.023 91 K CA 0.102 56.163 56.287 -0.376 0.000 1.103 91 K CB 0.393 32.737 32.500 -0.260 0.000 0.848 91 K HN 0.417 nan 8.250 nan 0.000 0.528 92 S N 0.642 115.837 115.700 -0.843 0.000 2.798 92 S HA 0.260 4.731 4.470 0.001 0.000 0.312 92 S C -0.499 174.026 174.600 -0.125 0.000 1.122 92 S CA -0.869 57.050 58.200 -0.468 0.000 0.949 92 S CB 1.694 64.622 63.200 -0.453 0.000 1.235 92 S HN 0.056 nan 8.310 nan 0.000 0.552 93 K N 0.944 121.318 120.400 -0.043 0.000 2.382 93 K HA 0.259 4.580 4.320 0.001 0.000 0.275 93 K C -1.077 175.475 176.600 -0.080 0.000 1.009 93 K CA 0.185 56.386 56.287 -0.143 0.000 0.970 93 K CB 0.098 32.395 32.500 -0.340 0.000 0.934 93 K HN 0.409 nan 8.250 nan 0.000 0.479 94 I N 4.819 125.250 120.570 -0.231 0.000 2.354 94 I HA 0.144 4.315 4.170 0.001 0.000 0.292 94 I C -0.941 174.968 176.117 -0.347 0.000 0.989 94 I CA -0.899 60.302 61.300 -0.165 0.000 1.188 94 I CB 0.906 38.802 38.000 -0.174 0.000 1.342 94 I HN 0.536 nan 8.210 nan 0.000 0.457 95 Y N 6.155 126.412 120.300 -0.072 0.000 2.434 95 Y HA 0.246 4.796 4.550 0.001 0.000 0.341 95 Y C -0.337 175.562 175.900 -0.002 0.000 0.965 95 Y CA -0.604 57.451 58.100 -0.075 0.000 1.205 95 Y CB 0.275 38.666 38.460 -0.115 0.000 1.121 95 Y HN 0.381 nan 8.280 nan 0.000 0.507 96 Y N 4.367 124.644 120.300 -0.038 0.000 2.350 96 Y HA 0.432 4.983 4.550 0.001 0.000 0.340 96 Y C -0.569 175.427 175.900 0.159 0.000 1.006 96 Y CA -1.116 57.007 58.100 0.038 0.000 1.166 96 Y CB 0.558 38.988 38.460 -0.049 0.000 1.168 96 Y HN 0.493 nan 8.280 nan 0.000 0.502 97 L N 8.005 129.066 121.223 -0.271 0.000 2.295 97 L HA 0.142 4.483 4.340 0.001 0.000 0.288 97 L C -0.607 176.197 176.870 -0.110 0.000 1.079 97 L CA -0.337 54.466 54.840 -0.062 0.000 0.830 97 L CB -0.059 42.017 42.059 0.027 0.000 1.200 97 L HN 0.593 nan 8.230 nan 0.000 0.438 98 F N 3.744 123.725 119.950 0.050 0.000 2.406 98 F HA 0.179 4.706 4.527 0.001 0.000 0.358 98 F C 1.292 177.303 175.800 0.352 0.000 1.161 98 F CA -0.815 57.364 58.000 0.298 0.000 1.185 98 F CB 0.477 39.788 39.000 0.518 0.000 1.421 98 F HN 0.496 nan 8.300 nan 0.000 0.576 99 T N -0.480 114.185 114.554 0.185 0.000 3.023 99 T HA 0.158 4.509 4.350 0.001 0.000 0.253 99 T C 0.033 174.894 174.700 0.268 0.000 1.038 99 T CA -0.067 62.183 62.100 0.249 0.000 0.962 99 T CB 0.015 69.037 68.868 0.257 0.000 1.018 99 T HN 0.397 nan 8.240 nan 0.000 0.521 100 D N 0.606 121.029 120.400 0.038 0.000 2.686 100 D HA 0.285 4.925 4.640 0.001 0.000 0.249 100 D C 1.002 177.170 176.300 -0.220 0.000 1.260 100 D CA -0.678 53.322 54.000 -0.001 0.000 0.910 100 D CB 1.411 42.301 40.800 0.150 0.000 1.323 100 D HN -0.136 nan 8.370 nan 0.000 0.561 101 I N 3.586 123.853 120.570 -0.506 0.000 2.236 101 I HA -0.282 3.889 4.170 0.001 0.000 0.249 101 I C 2.284 178.496 176.117 0.159 0.000 1.102 101 I CA 1.330 62.448 61.300 -0.302 0.000 1.365 101 I CB -0.569 37.117 38.000 -0.523 0.000 1.051 101 I HN 0.577 nan 8.210 nan 0.000 0.420 102 R N 1.227 121.810 120.500 0.138 0.000 2.307 102 R HA -0.017 4.323 4.340 0.001 0.000 0.199 102 R C 0.654 177.073 176.300 0.199 0.000 1.000 102 R CA 0.565 56.759 56.100 0.156 0.000 1.023 102 R CB -0.308 30.065 30.300 0.121 0.000 0.908 102 R HN 0.301 nan 8.270 nan 0.000 0.473 103 L N 3.172 124.575 121.223 0.301 0.000 2.825 103 L HA 0.456 4.797 4.340 0.001 0.000 0.236 103 L C -2.254 174.952 176.870 0.560 0.000 1.301 103 L CA -2.117 52.937 54.840 0.356 0.000 0.977 103 L CB 0.832 43.093 42.059 0.336 0.000 1.300 103 L HN -0.023 nan 8.230 nan 0.000 0.486 104 P HA 0.002 nan 4.420 nan 0.000 0.274 104 P C -0.383 176.909 177.300 -0.014 0.000 1.256 104 P CA -0.417 62.692 63.100 0.014 0.000 0.795 104 P CB 0.901 32.137 31.700 -0.774 0.000 1.038 105 F N 1.447 121.210 119.950 -0.311 0.000 2.518 105 F HA 0.326 4.853 4.527 0.001 0.000 0.359 105 F C 0.073 175.753 175.800 -0.200 0.000 1.118 105 F CA 0.878 58.533 58.000 -0.575 0.000 1.287 105 F CB 0.276 38.773 39.000 -0.838 0.000 1.132 105 F HN 0.444 nan 8.300 nan 0.000 0.587 106 S N 4.642 119.634 115.700 -1.181 0.000 2.543 106 S HA 0.398 4.868 4.470 0.001 0.000 0.274 106 S C -1.574 172.511 174.600 -0.859 0.000 1.149 106 S CA -1.215 56.493 58.200 -0.820 0.000 0.866 106 S CB 1.450 64.438 63.200 -0.354 0.000 1.111 106 S HN 0.745 nan 8.310 nan 0.000 0.457 107 Q N 1.421 120.897 119.800 -0.541 0.000 2.243 107 Q HA 0.420 4.761 4.340 0.001 0.000 0.252 107 Q C 0.887 176.786 176.000 -0.168 0.000 0.909 107 Q CA -0.311 55.308 55.803 -0.307 0.000 0.922 107 Q CB 1.622 30.269 28.738 -0.151 0.000 1.215 107 Q HN 0.942 nan 8.270 nan 0.000 0.427 108 S N -0.029 115.603 115.700 -0.113 0.000 2.515 108 S HA -0.155 4.316 4.470 0.001 0.000 0.231 108 S C 1.862 176.447 174.600 -0.025 0.000 0.987 108 S CA 0.607 58.774 58.200 -0.056 0.000 0.936 108 S CB -0.708 62.466 63.200 -0.043 0.000 0.766 108 S HN 0.826 nan 8.310 nan 0.000 0.528 109 W N 2.603 123.886 121.300 -0.029 0.000 2.302 109 W HA -0.066 4.594 4.660 0.001 0.000 0.320 109 W C 0.083 176.598 176.519 -0.007 0.000 1.241 109 W CA 1.755 59.096 57.345 -0.006 0.000 1.264 109 W CB -2.714 26.745 29.460 -0.002 0.000 1.154 109 W HN 0.485 nan 8.180 nan 0.000 0.483 110 P HA 0.050 nan 4.420 nan 0.000 0.217 110 P C 0.936 178.226 177.300 -0.016 0.000 1.150 110 P CA 2.097 65.186 63.100 -0.018 0.000 0.832 110 P CB -0.580 31.105 31.700 -0.026 0.000 0.787 116 P HA -0.074 nan 4.420 nan 0.000 0.215 116 P C 1.208 178.445 177.300 -0.105 0.000 1.157 116 P CA 1.635 64.575 63.100 -0.266 0.000 0.856 116 P CB -0.184 31.444 31.700 -0.120 0.000 0.786 117 W N 0.671 122.046 121.300 0.126 0.000 2.721 117 W HA 0.347 5.007 4.660 0.001 0.000 0.245 117 W C 1.717 178.394 176.519 0.263 0.000 1.276 117 W CA 0.354 57.813 57.345 0.191 0.000 1.342 117 W CB -1.855 27.711 29.460 0.176 0.000 1.135 117 W HN -0.069 nan 8.180 nan 0.000 0.654 118 A N 0.378 123.199 122.820 0.002 0.000 2.186 118 A HA -0.232 4.088 4.320 0.001 0.000 0.219 118 A C 1.795 179.540 177.584 0.269 0.000 1.159 118 A CA 1.357 53.483 52.037 0.148 0.000 0.680 118 A CB -1.330 17.641 19.000 -0.048 0.000 0.787 118 A HN 0.684 nan 8.150 nan 0.000 0.467 119 Y N -0.006 120.365 120.300 0.118 0.000 2.293 119 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 119 Y C 1.631 177.562 175.900 0.052 0.000 1.137 119 Y CA 1.368 59.512 58.100 0.072 0.000 1.202 119 Y CB -0.033 38.457 38.460 0.051 0.000 0.990 119 Y HN 0.255 nan 8.280 nan 0.000 0.537 120 L N -0.256 120.946 121.223 -0.035 0.000 2.554 120 L HA 0.010 4.351 4.340 0.001 0.000 0.226 120 L C -0.835 175.629 176.870 -0.677 0.000 1.137 120 L CA 0.076 54.655 54.840 -0.435 0.000 0.863 120 L CB -0.197 41.587 42.059 -0.458 0.000 0.985 120 L HN 0.141 nan 8.230 nan 0.000 0.451 121 Y N -1.309 118.998 120.300 0.011 0.000 2.553 121 Y HA 0.449 5.000 4.550 0.001 0.000 0.347 121 Y C 0.535 176.445 175.900 0.017 0.000 1.019 121 Y CA -1.497 56.616 58.100 0.022 0.000 1.032 121 Y CB 1.471 39.974 38.460 0.071 0.000 1.284 121 Y HN -0.193 nan 8.280 nan 0.000 0.466 122 T N -3.228 111.421 114.554 0.157 0.000 2.948 122 T HA 0.344 4.695 4.350 0.001 0.000 0.285 122 T C 0.742 175.500 174.700 0.097 0.000 1.019 122 T CA -0.659 61.498 62.100 0.094 0.000 1.013 122 T CB 2.057 70.954 68.868 0.048 0.000 1.117 122 T HN 0.820 nan 8.240 nan 0.000 0.533 123 E N 0.646 120.884 120.200 0.065 0.000 2.001 123 E HA -0.227 4.124 4.350 0.001 0.000 0.195 123 E C 1.962 178.591 176.600 0.048 0.000 1.002 123 E CA 1.649 58.080 56.400 0.051 0.000 0.819 123 E CB -0.236 29.485 29.700 0.035 0.000 0.769 123 E HN 0.898 nan 8.360 nan 0.000 0.454 124 E N 0.625 120.849 120.200 0.039 0.000 2.147 124 E HA -0.313 4.037 4.350 0.001 0.000 0.199 124 E C 2.042 178.668 176.600 0.044 0.000 1.005 124 E CA 1.675 58.096 56.400 0.035 0.000 0.810 124 E CB -0.445 29.271 29.700 0.026 0.000 0.736 124 E HN 0.416 nan 8.360 nan 0.000 0.460 125 E N 0.741 120.974 120.200 0.055 0.000 2.209 125 E HA -0.167 4.183 4.350 0.001 0.000 0.196 125 E C 1.809 178.454 176.600 0.076 0.000 0.993 125 E CA 1.154 57.595 56.400 0.070 0.000 0.819 125 E CB 0.062 29.817 29.700 0.091 0.000 0.745 125 E HN 0.457 nan 8.360 nan 0.000 0.477 126 L N 0.314 121.579 121.223 0.070 0.000 2.701 126 L HA 0.207 4.547 4.340 0.001 0.000 0.238 126 L C 0.276 177.173 176.870 0.046 0.000 1.106 126 L CA -0.563 54.309 54.840 0.053 0.000 0.898 126 L CB 0.556 42.637 42.059 0.038 0.000 1.188 126 L HN 0.108 nan 8.230 nan 0.000 0.508 127 L N 2.115 123.365 121.223 0.045 0.000 2.433 127 L HA 0.225 4.566 4.340 0.001 0.000 0.275 127 L C -0.081 176.822 176.870 0.056 0.000 1.128 127 L CA 0.380 55.246 54.840 0.044 0.000 0.875 127 L CB 0.145 42.225 42.059 0.034 0.000 1.171 127 L HN -0.025 nan 8.230 nan 0.000 0.463 128 I N 6.511 127.130 120.570 0.082 0.000 2.301 128 I HA 0.157 4.327 4.170 0.001 0.000 0.292 128 I C 0.933 177.095 176.117 0.075 0.000 1.046 128 I CA -0.092 61.270 61.300 0.103 0.000 1.282 128 I CB 0.490 38.610 38.000 0.199 0.000 1.409 128 I HN 0.681 nan 8.210 nan 0.000 0.484 129 K N 2.816 123.238 120.400 0.037 0.000 2.352 129 K HA 0.149 4.470 4.320 0.001 0.000 0.194 129 K C 0.687 177.277 176.600 -0.016 0.000 1.038 129 K CA 0.020 56.313 56.287 0.011 0.000 1.023 129 K CB 0.325 32.825 32.500 -0.001 0.000 0.840 129 K HN 0.501 nan 8.250 nan 0.000 0.519 130 S N 3.145 118.832 115.700 -0.022 0.000 2.566 130 S HA 0.058 4.529 4.470 0.001 0.000 0.280 130 S C -2.168 172.372 174.600 -0.101 0.000 1.343 130 S CA -0.867 57.297 58.200 -0.060 0.000 1.036 130 S CB 0.341 63.524 63.200 -0.028 0.000 0.866 130 S HN 0.125 nan 8.310 nan 0.000 0.526 131 P HA 0.279 nan 4.420 nan 0.000 0.274 131 P C -0.994 176.147 177.300 -0.265 0.000 1.231 131 P CA -0.274 62.722 63.100 -0.173 0.000 0.790 131 P CB 0.413 32.015 31.700 -0.164 0.000 0.951 132 I N 1.643 122.019 120.570 -0.324 0.000 2.406 132 I HA 0.347 4.518 4.170 0.001 0.000 0.290 132 I C 0.564 176.396 176.117 -0.475 0.000 0.999 132 I CA -0.893 60.136 61.300 -0.451 0.000 1.124 132 I CB 1.458 39.111 38.000 -0.580 0.000 1.289 132 I HN 0.383 nan 8.210 nan 0.000 0.441 133 K N 5.908 126.017 120.400 -0.485 0.000 2.263 133 K HA 0.518 4.838 4.320 0.001 0.000 0.272 133 K C -1.237 175.169 176.600 -0.324 0.000 1.033 133 K CA -0.417 55.611 56.287 -0.432 0.000 0.884 133 K CB 1.286 33.526 32.500 -0.432 0.000 1.107 133 K HN 0.400 nan 8.250 nan 0.000 0.460 134 V N 6.965 126.616 119.914 -0.437 0.000 2.385 134 V HA 0.223 4.344 4.120 0.001 0.000 0.269 134 V C 0.208 176.306 176.094 0.007 0.000 1.043 134 V CA -0.456 61.698 62.300 -0.243 0.000 0.906 134 V CB 0.810 32.276 31.823 -0.594 0.000 0.995 134 V HN 0.719 nan 8.190 nan 0.000 0.467 135 I N 4.603 125.260 120.570 0.144 0.000 2.287 135 I HA 0.196 4.367 4.170 0.001 0.000 0.290 135 I C 0.674 176.983 176.117 0.321 0.000 1.069 135 I CA 0.252 61.666 61.300 0.191 0.000 1.237 135 I CB 1.161 39.242 38.000 0.137 0.000 1.418 135 I HN 0.573 nan 8.210 nan 0.000 0.481 136 S N 4.875 120.797 115.700 0.371 0.000 2.474 136 S HA 0.057 4.528 4.470 0.001 0.000 0.276 136 S C 0.992 175.721 174.600 0.214 0.000 1.227 136 S CA -0.303 58.163 58.200 0.444 0.000 1.050 136 S CB 1.002 64.504 63.200 0.503 0.000 0.939 136 S HN 0.723 nan 8.310 nan 0.000 0.490 137 Q N 3.891 123.666 119.800 -0.042 0.000 2.291 137 Q HA 0.040 4.381 4.340 0.001 0.000 0.205 137 Q C 0.871 176.577 176.000 -0.490 0.000 0.970 137 Q CA 0.880 56.538 55.803 -0.242 0.000 0.876 137 Q CB -0.251 28.305 28.738 -0.302 0.000 0.935 137 Q HN 0.818 nan 8.270 nan 0.000 0.455 138 G N 0.566 108.823 108.800 -0.905 0.000 2.395 138 G HA2 0.330 4.290 3.960 0.001 0.000 0.283 138 G HA3 0.330 4.290 3.960 0.001 0.000 0.283 138 G C 0.668 175.513 174.900 -0.092 0.000 1.178 138 G CA -0.458 44.283 45.100 -0.598 0.000 0.837 138 G HN 0.450 nan 8.290 nan 0.000 0.518 139 I N -0.046 120.346 120.570 -0.297 0.000 2.676 139 I HA 0.041 4.212 4.170 0.001 0.000 0.259 139 I C 0.731 176.737 176.117 -0.185 0.000 1.194 139 I CA 0.168 61.142 61.300 -0.544 0.000 1.473 139 I CB 0.010 37.604 38.000 -0.676 0.000 1.096 139 I HN 0.241 nan 8.210 nan 0.000 0.443 140 N N 2.547 121.213 118.700 -0.057 0.000 2.439 140 N HA 0.191 4.932 4.740 0.001 0.000 0.243 140 N C 0.669 176.213 175.510 0.057 0.000 1.088 140 N CA 0.019 53.070 53.050 0.002 0.000 0.940 140 N CB 0.992 39.495 38.487 0.027 0.000 1.180 140 N HN 0.374 nan 8.380 nan 0.000 0.505 141 L N 1.634 122.874 121.223 0.028 0.000 2.376 141 L HA -0.056 4.284 4.340 0.001 0.000 0.219 141 L C 1.212 178.009 176.870 -0.121 0.000 1.133 141 L CA 0.553 55.393 54.840 -0.000 0.000 0.816 141 L CB -0.044 42.016 42.059 0.002 0.000 0.933 141 L HN 0.395 nan 8.230 nan 0.000 0.449 142 D N 0.584 120.940 120.400 -0.074 0.000 2.178 142 D HA -0.121 4.519 4.640 0.001 0.000 0.202 142 D C 2.270 178.540 176.300 -0.051 0.000 0.974 142 D CA 1.200 55.144 54.000 -0.093 0.000 0.841 142 D CB 0.158 40.929 40.800 -0.047 0.000 0.953 142 D HN 0.357 nan 8.370 nan 0.000 0.478 143 I N 1.089 121.677 120.570 0.030 0.000 2.353 143 I HA -0.191 3.980 4.170 0.001 0.000 0.248 143 I C 2.486 178.707 176.117 0.173 0.000 1.119 143 I CA 0.655 62.017 61.300 0.104 0.000 1.417 143 I CB -0.119 37.975 38.000 0.157 0.000 1.078 143 I HN -0.095 nan 8.210 nan 0.000 0.421 144 A N 1.057 123.996 122.820 0.199 0.000 1.898 144 A HA -0.202 4.119 4.320 0.001 0.000 0.216 144 A C 2.300 179.940 177.584 0.094 0.000 1.181 144 A CA 1.506 53.709 52.037 0.277 0.000 0.620 144 A CB -0.374 18.838 19.000 0.353 0.000 0.819 144 A HN 0.302 nan 8.150 nan 0.000 0.442 145 K N -0.177 120.009 120.400 -0.356 0.000 2.026 145 K HA -0.048 4.273 4.320 0.001 0.000 0.208 145 K C 2.314 178.888 176.600 -0.043 0.000 1.048 145 K CA 1.147 57.154 56.287 -0.467 0.000 0.929 145 K CB -0.360 31.777 32.500 -0.606 0.000 0.713 145 K HN 0.419 nan 8.250 nan 0.000 0.439 146 A N 1.617 124.421 122.820 -0.026 0.000 1.940 146 A HA -0.144 4.177 4.320 0.001 0.000 0.219 146 A C 2.370 179.977 177.584 0.037 0.000 1.176 146 A CA 1.915 53.962 52.037 0.017 0.000 0.631 146 A CB -0.719 18.293 19.000 0.021 0.000 0.814 146 A HN 0.349 nan 8.150 nan 0.000 0.446 147 A N -1.324 121.527 122.820 0.051 0.000 2.015 147 A HA -0.075 4.246 4.320 0.001 0.000 0.219 147 A C 1.550 179.000 177.584 -0.224 0.000 1.163 147 A CA 1.614 53.621 52.037 -0.050 0.000 0.646 147 A CB -0.597 18.394 19.000 -0.014 0.000 0.806 147 A HN 0.677 nan 8.150 nan 0.000 0.448 148 H N -0.719 118.368 119.070 0.028 0.000 2.528 148 H HA 0.140 4.696 4.556 0.001 0.000 0.282 148 H C 1.558 176.935 175.328 0.082 0.000 1.097 148 H CA 0.444 56.529 56.048 0.060 0.000 1.121 148 H CB 0.264 30.111 29.762 0.141 0.000 1.590 148 H HN 0.693 nan 8.280 nan 0.000 0.553 149 K N 1.006 121.480 120.400 0.122 0.000 2.280 149 K HA -0.149 4.172 4.320 0.001 0.000 0.202 149 K C 0.756 177.397 176.600 0.067 0.000 1.047 149 K CA 1.269 57.609 56.287 0.089 0.000 0.942 149 K CB 0.030 32.559 32.500 0.047 0.000 0.739 149 K HN 0.129 nan 8.250 nan 0.000 0.457 150 K N 0.923 121.351 120.400 0.048 0.000 2.418 150 K HA 0.122 4.442 4.320 0.001 0.000 0.195 150 K C 0.324 176.945 176.600 0.035 0.000 1.035 150 K CA 0.091 56.394 56.287 0.025 0.000 1.003 150 K CB -0.010 32.487 32.500 -0.005 0.000 0.793 150 K HN -0.083 nan 8.250 nan 0.000 0.494 151 V N 3.094 123.053 119.914 0.076 0.000 2.521 151 V HA -0.017 4.104 4.120 0.001 0.000 0.286 151 V C 0.214 176.356 176.094 0.079 0.000 1.034 151 V CA 0.147 62.505 62.300 0.096 0.000 1.045 151 V CB 1.001 32.932 31.823 0.181 0.000 0.974 151 V HN 0.207 nan 8.190 nan 0.000 0.480 152 D N 2.286 122.722 120.400 0.060 0.000 2.354 152 D HA 0.058 4.698 4.640 0.001 0.000 0.209 152 D C 0.588 176.911 176.300 0.038 0.000 1.015 152 D CA 0.157 54.183 54.000 0.043 0.000 0.867 152 D CB 0.002 40.820 40.800 0.030 0.000 0.933 152 D HN 0.583 nan 8.370 nan 0.000 0.520 153 N N 0.021 118.751 118.700 0.050 0.000 2.340 153 N HA 0.080 4.820 4.740 0.001 0.000 0.236 153 N C -0.408 175.092 175.510 -0.017 0.000 1.296 153 N CA -0.143 52.917 53.050 0.017 0.000 0.896 153 N CB 0.684 39.183 38.487 0.020 0.000 1.127 153 N HN -0.192 nan 8.380 nan 0.000 0.442 154 V N 1.691 121.578 119.914 -0.045 0.000 2.655 154 V HA 0.176 4.297 4.120 0.001 0.000 0.300 154 V C 0.482 176.508 176.094 -0.113 0.000 1.044 154 V CA 0.281 62.545 62.300 -0.060 0.000 1.095 154 V CB -0.185 31.597 31.823 -0.069 0.000 0.952 154 V HN 0.502 nan 8.190 nan 0.000 0.485 155 I N 3.826 124.325 120.570 -0.118 0.000 2.841 155 I HA 0.569 4.740 4.170 0.001 0.000 0.298 155 I C -0.827 175.138 176.117 -0.253 0.000 1.304 155 I CA -0.404 60.745 61.300 -0.252 0.000 1.019 155 I CB 2.212 40.045 38.000 -0.278 0.000 1.282 155 I HN 0.894 nan 8.210 nan 0.000 0.432 156 E N 4.983 124.919 120.200 -0.440 0.000 2.392 156 E HA 0.638 4.988 4.350 0.001 0.000 0.269 156 E C -1.885 174.373 176.600 -0.570 0.000 0.924 156 E CA -0.736 55.504 56.400 -0.267 0.000 0.784 156 E CB 2.472 32.090 29.700 -0.137 0.000 1.292 156 E HN 0.332 nan 8.360 nan 0.000 0.447 157 F N -0.231 119.694 119.950 -0.042 0.000 2.588 157 F HA 0.540 5.068 4.527 0.001 0.000 0.310 157 F C -0.407 175.414 175.800 0.035 0.000 1.082 157 F CA -0.747 57.246 58.000 -0.011 0.000 0.929 157 F CB 2.584 41.586 39.000 0.003 0.000 1.254 157 F HN 0.633 nan 8.300 nan 0.000 0.455 158 E N 1.333 121.680 120.200 0.244 0.000 2.354 158 E HA 0.265 4.616 4.350 0.001 0.000 0.283 158 E C -2.128 174.629 176.600 0.261 0.000 0.938 158 E CA -0.824 55.701 56.400 0.207 0.000 0.777 158 E CB 2.000 31.767 29.700 0.111 0.000 1.222 158 E HN 0.588 nan 8.360 nan 0.000 0.423 159 Y N 4.994 125.389 120.300 0.158 0.000 2.304 159 Y HA 0.579 5.130 4.550 0.001 0.000 0.328 159 Y C -1.773 174.264 175.900 0.228 0.000 1.123 159 Y CA -0.502 57.691 58.100 0.155 0.000 1.218 159 Y CB 0.735 39.250 38.460 0.093 0.000 1.207 159 Y HN 0.475 nan 8.280 nan 0.000 0.495 160 F N 8.712 128.229 119.950 -0.722 0.000 2.605 160 F HA 0.443 4.971 4.527 0.001 0.000 0.320 160 F C -2.750 172.764 175.800 -0.477 0.000 1.159 160 F CA -2.637 54.940 58.000 -0.706 0.000 0.999 160 F CB 2.145 40.989 39.000 -0.260 0.000 1.258 160 F HN 0.411 nan 8.300 nan 0.000 0.464 161 P HA 0.172 nan 4.420 nan 0.000 0.241 161 P C 1.146 178.379 177.300 -0.112 0.000 1.760 161 P CA 0.369 63.261 63.100 -0.348 0.000 1.081 161 P CB -0.174 31.464 31.700 -0.104 0.000 1.975 162 I N 1.673 122.324 120.570 0.135 0.000 2.194 162 I HA -0.277 3.894 4.170 0.001 0.000 0.246 162 I C 2.449 178.894 176.117 0.547 0.000 1.093 162 I CA 1.628 63.231 61.300 0.505 0.000 1.355 162 I CB -0.619 37.656 38.000 0.458 0.000 1.046 162 I HN 0.236 nan 8.210 nan 0.000 0.413 163 E N 1.752 122.160 120.200 0.346 0.000 2.396 163 E HA -0.270 4.080 4.350 0.001 0.000 0.200 163 E C 1.555 178.050 176.600 -0.175 0.000 1.023 163 E CA 1.234 57.735 56.400 0.169 0.000 0.857 163 E CB -0.528 29.325 29.700 0.255 0.000 0.775 163 E HN 0.626 nan 8.360 nan 0.000 0.525 164 Q N 0.022 119.713 119.800 -0.182 0.000 2.515 164 Q HA -0.080 4.261 4.340 0.001 0.000 0.212 164 Q C 1.403 176.847 176.000 -0.928 0.000 0.970 164 Q CA 0.769 56.048 55.803 -0.873 0.000 0.941 164 Q CB -0.467 27.681 28.738 -0.983 0.000 0.998 164 Q HN 0.602 nan 8.270 nan 0.000 0.518 165 Y N -0.340 119.768 120.300 -0.320 0.000 2.315 165 Y HA -0.174 4.377 4.550 0.001 0.000 0.288 165 Y C 1.979 177.689 175.900 -0.317 0.000 1.154 165 Y CA 0.808 58.770 58.100 -0.230 0.000 1.229 165 Y CB -0.329 38.199 38.460 0.113 0.000 0.980 165 Y HN -0.167 nan 8.280 nan 0.000 0.540 166 K N 2.102 122.058 120.400 -0.740 0.000 2.026 166 K HA -0.166 4.154 4.320 0.001 0.000 0.208 166 K C 1.988 178.287 176.600 -0.500 0.000 1.048 166 K CA 2.091 58.076 56.287 -0.504 0.000 0.929 166 K CB -0.609 31.583 32.500 -0.513 0.000 0.713 166 K HN 0.737 nan 8.250 nan 0.000 0.439 167 I N -2.202 117.784 120.570 -0.973 0.000 2.761 167 I HA -0.081 4.090 4.170 0.001 0.000 0.261 167 I C 1.386 176.833 176.117 -1.117 0.000 1.198 167 I CA 0.954 61.384 61.300 -1.450 0.000 1.482 167 I CB -0.383 36.581 38.000 -1.727 0.000 1.100 167 I HN 0.028 nan 8.210 nan 0.000 0.445 168 H N 0.577 119.205 119.070 -0.736 0.000 2.553 168 H HA 0.301 4.858 4.556 0.001 0.000 0.265 168 H C 0.670 175.846 175.328 -0.253 0.000 0.964 168 H CA -0.154 55.570 56.048 -0.539 0.000 1.156 168 H CB -0.008 29.290 29.762 -0.774 0.000 1.411 168 H HN 0.322 nan 8.280 nan 0.000 0.558 169 M N 1.311 120.859 119.600 -0.088 0.000 2.249 169 M HA -0.044 4.437 4.480 0.001 0.000 0.340 169 M C 1.282 177.607 176.300 0.042 0.000 1.166 169 M CA 0.365 55.678 55.300 0.021 0.000 1.115 169 M CB 0.217 32.844 32.600 0.045 0.000 1.606 169 M HN 0.095 nan 8.290 nan 0.000 0.448 170 N N 1.127 119.853 118.700 0.043 0.000 2.137 170 N HA -0.198 4.542 4.740 0.001 0.000 0.190 170 N C 0.036 175.572 175.510 0.043 0.000 1.017 170 N CA 1.420 54.493 53.050 0.038 0.000 0.859 170 N CB -0.124 38.379 38.487 0.027 0.000 1.002 170 N HN 0.759 nan 8.380 nan 0.000 0.428 171 D N -0.339 120.087 120.400 0.043 0.000 2.325 171 D HA -0.055 4.586 4.640 0.001 0.000 0.234 171 D C -0.025 176.274 176.300 -0.002 0.000 1.122 171 D CA -0.362 53.647 54.000 0.014 0.000 0.850 171 D CB -0.651 40.150 40.800 0.002 0.000 0.921 171 D HN 0.160 nan 8.370 nan 0.000 0.513 172 F N 1.691 121.583 119.950 -0.096 0.000 2.529 172 F HA 0.261 4.788 4.527 0.001 0.000 0.365 172 F C -0.009 175.721 175.800 -0.117 0.000 1.102 172 F CA 0.334 58.257 58.000 -0.127 0.000 1.271 172 F CB 0.504 39.399 39.000 -0.175 0.000 1.120 172 F HN -0.097 nan 8.300 nan 0.000 0.579 173 Q N 6.078 125.133 119.800 -1.243 0.000 2.309 173 Q HA 0.367 4.707 4.340 0.001 0.000 0.273 173 Q C -1.192 174.171 176.000 -1.062 0.000 1.040 173 Q CA -0.998 54.281 55.803 -0.873 0.000 0.834 173 Q CB 2.575 31.058 28.738 -0.425 0.000 1.345 173 Q HN 0.650 nan 8.270 nan 0.000 0.414 174 L N 1.160 121.986 121.223 -0.662 0.000 2.467 174 L HA 0.192 4.533 4.340 0.001 0.000 0.270 174 L C 0.358 177.008 176.870 -0.366 0.000 1.205 174 L CA 0.074 54.628 54.840 -0.477 0.000 0.828 174 L CB 0.569 42.361 42.059 -0.446 0.000 1.101 174 L HN 0.582 nan 8.230 nan 0.000 0.479 175 S N 1.342 116.882 115.700 -0.267 0.000 2.585 175 S HA 0.236 4.707 4.470 0.001 0.000 0.273 175 S C -0.077 174.450 174.600 -0.122 0.000 1.339 175 S CA -0.657 57.446 58.200 -0.162 0.000 1.028 175 S CB 0.898 64.050 63.200 -0.081 0.000 0.906 175 S HN 0.391 nan 8.310 nan 0.000 0.528 176 K N 1.505 121.852 120.400 -0.089 0.000 2.106 176 K HA 0.389 4.709 4.320 0.001 0.000 0.246 176 K C -2.683 173.904 176.600 -0.021 0.000 0.987 176 K CA -2.149 54.105 56.287 -0.055 0.000 0.904 176 K CB 0.113 32.576 32.500 -0.062 0.000 1.071 176 K HN 0.266 nan 8.250 nan 0.000 0.453 177 P HA -0.050 nan 4.420 nan 0.000 0.261 177 P C -1.098 176.193 177.300 -0.016 0.000 1.173 177 P CA 0.591 63.691 63.100 0.000 0.000 0.760 177 P CB 0.423 32.123 31.700 -0.000 0.000 0.783 178 T N 3.239 117.783 114.554 -0.016 0.000 2.876 178 T HA 0.287 4.638 4.350 0.001 0.000 0.289 178 T C -0.280 174.405 174.700 -0.026 0.000 1.014 178 T CA -1.031 61.053 62.100 -0.027 0.000 0.986 178 T CB 1.283 70.130 68.868 -0.034 0.000 1.021 178 T HN 0.171 nan 8.240 nan 0.000 0.458 179 K N 2.464 122.847 120.400 -0.028 0.000 2.448 179 K HA 0.148 4.469 4.320 0.001 0.000 0.278 179 K C 0.068 176.650 176.600 -0.029 0.000 1.009 179 K CA -0.241 56.030 56.287 -0.026 0.000 0.995 179 K CB 0.391 32.875 32.500 -0.026 0.000 0.917 179 K HN 0.183 nan 8.250 nan 0.000 0.481 180 K N 2.394 122.778 120.400 -0.027 0.000 2.248 180 K HA 0.081 4.402 4.320 0.001 0.000 0.281 180 K C 0.744 177.327 176.600 -0.029 0.000 1.054 180 K CA -0.114 56.156 56.287 -0.029 0.000 0.903 180 K CB 1.370 33.855 32.500 -0.026 0.000 1.077 180 K HN 0.754 nan 8.250 nan 0.000 0.474 181 T N -0.657 113.877 114.554 -0.033 0.000 3.043 181 T HA 0.332 4.682 4.350 0.001 0.000 0.272 181 T C 0.568 175.248 174.700 -0.033 0.000 0.990 181 T CA -0.201 61.879 62.100 -0.032 0.000 0.897 181 T CB 0.140 68.987 68.868 -0.035 0.000 1.111 181 T HN 0.298 nan 8.240 nan 0.000 0.529 182 L N 0.640 121.842 121.223 -0.035 0.000 2.371 182 L HA 0.565 4.905 4.340 0.001 0.000 0.262 182 L C 0.095 176.944 176.870 -0.034 0.000 1.006 182 L CA -1.045 53.773 54.840 -0.035 0.000 0.818 182 L CB 2.299 44.337 42.059 -0.035 0.000 1.354 182 L HN -0.168 nan 8.230 nan 0.000 0.415 183 D N 0.136 120.514 120.400 -0.036 0.000 2.202 183 D HA 0.111 4.752 4.640 0.001 0.000 0.214 183 D C 0.038 176.315 176.300 -0.038 0.000 0.967 183 D CA 1.339 55.318 54.000 -0.035 0.000 0.871 183 D CB 0.719 41.499 40.800 -0.035 0.000 1.020 183 D HN 0.097 nan 8.370 nan 0.000 0.474 184 V N 0.971 120.861 119.914 -0.040 0.000 2.876 184 V HA 0.490 4.611 4.120 0.001 0.000 0.312 184 V C -0.483 175.594 176.094 -0.030 0.000 1.085 184 V CA -0.875 61.401 62.300 -0.040 0.000 0.945 184 V CB 3.117 34.912 31.823 -0.046 0.000 1.017 184 V HN -0.025 nan 8.190 nan 0.000 0.428 185 I N 2.731 123.296 120.570 -0.008 0.000 2.769 185 I HA 0.682 4.853 4.170 0.001 0.000 0.298 185 I C -2.216 173.923 176.117 0.038 0.000 1.128 185 I CA -0.810 60.516 61.300 0.042 0.000 1.031 185 I CB 2.590 40.648 38.000 0.098 0.000 1.235 185 I HN 0.785 nan 8.210 nan 0.000 0.423 186 Y N 4.966 125.142 120.300 -0.208 0.000 2.401 186 Y HA 0.686 5.236 4.550 0.001 0.000 0.330 186 Y C -0.685 174.706 175.900 -0.849 0.000 1.071 186 Y CA -0.630 57.170 58.100 -0.500 0.000 1.049 186 Y CB 2.041 40.083 38.460 -0.697 0.000 1.239 186 Y HN 0.532 nan 8.280 nan 0.000 0.437 187 G N 2.590 110.472 108.800 -1.530 0.000 2.487 187 G HA2 0.641 4.602 3.960 0.001 0.000 0.314 187 G HA3 0.641 4.602 3.960 0.001 0.000 0.314 187 G C -0.522 173.643 174.900 -1.225 0.000 1.267 187 G CA -0.228 43.589 45.100 -2.138 0.000 0.937 187 G HN 1.219 nan 8.290 nan 0.000 0.481 188 G N 0.386 108.843 108.800 -0.572 0.000 2.335 188 G HA2 0.641 4.602 3.960 0.001 0.000 0.291 188 G HA3 0.641 4.602 3.960 0.001 0.000 0.291 188 G C -0.475 174.609 174.900 0.307 0.000 1.261 188 G CA 0.252 45.260 45.100 -0.153 0.000 0.871 188 G HN 1.471 nan 8.290 nan 0.000 0.491 189 S N -1.218 114.660 115.700 0.297 0.000 2.704 189 S HA 0.637 5.107 4.470 0.001 0.000 0.305 189 S C 0.661 175.508 174.600 0.411 0.000 1.107 189 S CA -0.337 58.060 58.200 0.329 0.000 0.993 189 S CB 1.857 65.172 63.200 0.191 0.000 1.110 189 S HN 1.155 nan 8.310 nan 0.000 0.534 190 F N 1.789 121.823 119.950 0.139 0.000 2.365 190 F HA 0.228 4.755 4.527 0.001 0.000 0.300 190 F C 1.293 177.098 175.800 0.009 0.000 1.090 190 F CA 0.608 58.625 58.000 0.028 0.000 1.408 190 F CB -0.589 38.319 39.000 -0.153 0.000 1.060 190 F HN 0.767 nan 8.300 nan 0.000 0.534 191 R N 0.755 121.264 120.500 0.015 0.000 3.188 191 R HA -0.229 4.112 4.340 0.001 0.000 0.247 191 R C 0.570 176.744 176.300 -0.210 0.000 0.918 191 R CA 0.557 56.611 56.100 -0.077 0.000 0.629 191 R CB -2.364 27.885 30.300 -0.085 0.000 1.087 191 R HN 0.349 nan 8.270 nan 0.000 0.462 192 S N -1.790 113.836 115.700 -0.123 0.000 3.473 192 S HA -0.248 4.222 4.470 0.001 0.000 0.339 192 S C 1.242 175.622 174.600 -0.367 0.000 1.148 192 S CA 1.696 59.835 58.200 -0.101 0.000 0.969 192 S CB -1.168 62.014 63.200 -0.030 0.000 0.936 192 S HN 1.342 nan 8.310 nan 0.000 0.530 193 G N 0.150 108.227 108.800 -1.205 0.000 2.168 193 G HA2 -0.384 3.577 3.960 0.001 0.000 0.257 193 G HA3 -0.384 3.577 3.960 0.001 0.000 0.257 193 G C 0.437 175.030 174.900 -0.512 0.000 0.997 193 G CA 0.790 45.162 45.100 -1.213 0.000 0.708 193 G HN 0.670 nan 8.290 nan 0.000 0.520 194 Q N -1.179 118.387 119.800 -0.391 0.000 2.436 194 Q HA 0.076 4.417 4.340 0.001 0.000 0.209 194 Q C 2.217 178.100 176.000 -0.194 0.000 0.965 194 Q CA 0.905 56.588 55.803 -0.201 0.000 0.910 194 Q CB 0.119 28.780 28.738 -0.128 0.000 0.980 194 Q HN 0.631 nan 8.270 nan 0.000 0.491 195 R N -0.807 119.532 120.500 -0.270 0.000 2.590 195 R HA 0.096 4.437 4.340 0.001 0.000 0.410 195 R C 0.870 177.049 176.300 -0.201 0.000 1.010 195 R CA -0.090 55.891 56.100 -0.200 0.000 1.155 195 R CB 0.483 30.690 30.300 -0.154 0.000 1.455 195 R HN 0.170 nan 8.270 nan 0.000 0.567 196 E N 0.962 120.993 120.200 -0.281 0.000 2.085 196 E HA -0.224 4.127 4.350 0.001 0.000 0.194 196 E C 1.644 178.045 176.600 -0.331 0.000 0.994 196 E CA 1.699 57.996 56.400 -0.172 0.000 0.801 196 E CB 0.137 29.801 29.700 -0.060 0.000 0.743 196 E HN 0.157 nan 8.360 nan 0.000 0.453 197 S N -0.188 115.047 115.700 -0.775 0.000 2.359 197 S HA -0.158 4.313 4.470 0.001 0.000 0.224 197 S C 1.867 176.255 174.600 -0.353 0.000 1.035 197 S CA 1.213 58.874 58.200 -0.898 0.000 1.018 197 S CB -0.089 62.566 63.200 -0.909 0.000 0.876 197 S HN 0.142 nan 8.310 nan 0.000 0.448 198 K N 0.740 121.015 120.400 -0.208 0.000 2.057 198 K HA 0.054 4.375 4.320 0.001 0.000 0.206 198 K C 2.191 178.808 176.600 0.028 0.000 1.050 198 K CA 1.237 57.500 56.287 -0.040 0.000 0.935 198 K CB -0.594 31.927 32.500 0.035 0.000 0.715 198 K HN 0.497 nan 8.250 nan 0.000 0.439 199 M N 0.419 120.025 119.600 0.010 0.000 2.117 199 M HA -0.156 4.325 4.480 0.001 0.000 0.262 199 M C 2.252 178.615 176.300 0.104 0.000 1.065 199 M CA 1.279 56.646 55.300 0.111 0.000 1.114 199 M CB -0.355 32.477 32.600 0.387 0.000 1.361 199 M HN -0.163 nan 8.290 nan 0.000 0.408 200 V N 0.200 120.036 119.914 -0.130 0.000 2.358 200 V HA -0.229 3.892 4.120 0.001 0.000 0.246 200 V C 2.263 178.306 176.094 -0.084 0.000 1.047 200 V CA 2.108 64.183 62.300 -0.374 0.000 1.035 200 V CB -0.705 30.900 31.823 -0.363 0.000 0.658 200 V HN 0.450 nan 8.190 nan 0.000 0.452 201 E N 0.532 120.647 120.200 -0.142 0.000 2.038 201 E HA -0.213 4.138 4.350 0.001 0.000 0.195 201 E C 1.782 178.209 176.600 -0.289 0.000 1.000 201 E CA 2.032 58.271 56.400 -0.269 0.000 0.803 201 E CB -0.321 29.081 29.700 -0.497 0.000 0.750 201 E HN 0.554 nan 8.360 nan 0.000 0.448 202 F N -0.676 119.263 119.950 -0.018 0.000 2.569 202 F HA 0.232 4.760 4.527 0.001 0.000 0.295 202 F C 1.706 177.487 175.800 -0.032 0.000 1.115 202 F CA 0.472 58.450 58.000 -0.037 0.000 1.450 202 F CB 0.254 39.198 39.000 -0.093 0.000 1.107 202 F HN 0.012 nan 8.300 nan 0.000 0.563 203 L N -2.277 119.058 121.223 0.188 0.000 2.701 203 L HA 0.216 4.557 4.340 0.001 0.000 0.238 203 L C -0.452 176.409 176.870 -0.014 0.000 1.106 203 L CA -0.024 54.854 54.840 0.064 0.000 0.898 203 L CB 0.098 42.156 42.059 -0.003 0.000 1.188 203 L HN -0.177 nan 8.230 nan 0.000 0.508 204 F N 0.087 119.950 119.950 -0.145 0.000 2.470 204 F HA 0.313 4.841 4.527 0.001 0.000 0.329 204 F C 0.792 176.571 175.800 -0.036 0.000 1.072 204 F CA -1.483 56.428 58.000 -0.149 0.000 0.989 204 F CB 0.681 39.547 39.000 -0.222 0.000 1.193 204 F HN -0.022 nan 8.300 nan 0.000 0.481 205 D N 0.055 120.557 120.400 0.170 0.000 2.792 205 D HA -0.195 4.446 4.640 0.001 0.000 0.231 205 D C 1.376 177.720 176.300 0.074 0.000 1.160 205 D CA 1.356 55.438 54.000 0.136 0.000 0.697 205 D CB -1.101 39.810 40.800 0.186 0.000 1.070 205 D HN 0.757 nan 8.370 nan 0.000 0.426 206 T N -4.344 110.233 114.554 0.038 0.000 3.067 206 T HA 0.310 4.660 4.350 0.001 0.000 0.257 206 T C 1.787 176.494 174.700 0.012 0.000 1.105 206 T CA 1.148 63.262 62.100 0.024 0.000 1.104 206 T CB 0.690 69.566 68.868 0.014 0.000 0.925 206 T HN 0.606 nan 8.240 nan 0.000 0.498 207 G N 1.178 109.981 108.800 0.005 0.000 2.162 207 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 207 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 207 G C -0.053 174.839 174.900 -0.013 0.000 0.976 207 G CA 0.447 45.547 45.100 0.000 0.000 0.655 207 G HN 0.632 nan 8.290 nan 0.000 0.533 208 L N -0.423 120.787 121.223 -0.022 0.000 2.365 208 L HA 0.536 4.877 4.340 0.001 0.000 0.267 208 L C 0.538 177.380 176.870 -0.047 0.000 1.033 208 L CA -1.215 53.607 54.840 -0.030 0.000 0.802 208 L CB 1.016 43.059 42.059 -0.027 0.000 1.267 208 L HN 0.088 nan 8.230 nan 0.000 0.457 209 N N 1.741 120.413 118.700 -0.046 0.000 2.521 209 N HA 0.371 5.112 4.740 0.001 0.000 0.236 209 N C -1.151 174.318 175.510 -0.067 0.000 1.067 209 N CA 0.004 53.021 53.050 -0.055 0.000 0.939 209 N CB -0.043 38.419 38.487 -0.043 0.000 1.201 209 N HN 0.385 nan 8.380 nan 0.000 0.511 210 I N 1.065 121.576 120.570 -0.099 0.000 2.530 210 I HA 0.373 4.544 4.170 0.001 0.000 0.297 210 I C 0.120 176.151 176.117 -0.144 0.000 1.011 210 I CA -0.899 60.331 61.300 -0.117 0.000 1.107 210 I CB 2.009 39.919 38.000 -0.150 0.000 1.285 210 I HN 0.402 nan 8.210 nan 0.000 0.436 211 E N 4.627 124.770 120.200 -0.095 0.000 2.248 211 E HA 0.401 4.751 4.350 0.001 0.000 0.267 211 E C -1.927 174.678 176.600 0.008 0.000 0.877 211 E CA -0.618 55.744 56.400 -0.063 0.000 0.759 211 E CB 2.257 31.966 29.700 0.015 0.000 1.182 211 E HN 0.394 nan 8.360 nan 0.000 0.418 212 F N 6.401 126.203 119.950 -0.245 0.000 2.382 212 F HA 0.406 4.933 4.527 0.001 0.000 0.361 212 F C -1.498 174.333 175.800 0.052 0.000 1.109 212 F CA -1.418 56.479 58.000 -0.171 0.000 1.031 212 F CB 0.339 39.000 39.000 -0.565 0.000 1.234 212 F HN 0.389 nan 8.300 nan 0.000 0.445 213 F N 3.355 123.518 119.950 0.355 0.000 2.470 213 F HA 0.986 5.514 4.527 0.001 0.000 0.329 213 F C 0.201 176.220 175.800 0.364 0.000 1.072 213 F CA -0.450 57.721 58.000 0.284 0.000 0.989 213 F CB 1.181 40.248 39.000 0.111 0.000 1.193 213 F HN 0.839 nan 8.300 nan 0.000 0.481 214 G N 2.211 111.257 108.800 0.410 0.000 2.265 214 G HA2 -0.180 3.780 3.960 0.001 0.000 0.246 214 G HA3 -0.180 3.780 3.960 0.001 0.000 0.246 214 G C -0.243 174.808 174.900 0.250 0.000 1.299 214 G CA -0.337 44.928 45.100 0.275 0.000 1.117 214 G HN 0.698 nan 8.290 nan 0.000 0.485 215 N N 0.999 119.825 118.700 0.209 0.000 2.459 215 N HA 0.162 4.902 4.740 0.001 0.000 0.181 215 N C 1.419 176.987 175.510 0.097 0.000 1.046 215 N CA 1.081 54.219 53.050 0.147 0.000 0.904 215 N CB -0.196 38.372 38.487 0.135 0.000 0.964 215 N HN 1.015 nan 8.380 nan 0.000 0.444 216 A N 1.269 124.153 122.820 0.107 0.000 2.483 216 A HA 0.296 4.616 4.320 0.001 0.000 0.238 216 A C 0.302 177.741 177.584 -0.242 0.000 1.070 216 A CA 0.277 52.265 52.037 -0.082 0.000 0.770 216 A CB 0.343 19.111 19.000 -0.386 0.000 1.008 216 A HN 0.217 nan 8.150 nan 0.000 0.497 217 R N 0.471 120.654 120.500 -0.529 0.000 2.725 217 R HA 0.267 4.607 4.340 0.001 0.000 0.277 217 R C 0.541 176.222 176.300 -1.032 0.000 0.987 217 R CA -0.657 54.992 56.100 -0.751 0.000 0.901 217 R CB 1.621 31.701 30.300 -0.366 0.000 1.207 217 R HN 0.952 nan 8.270 nan 0.000 0.463 218 E N 2.471 121.943 120.200 -1.213 0.000 2.160 218 E HA -0.244 4.106 4.350 0.001 0.000 0.195 218 E C 1.021 177.577 176.600 -0.072 0.000 0.991 218 E CA 1.802 57.822 56.400 -0.633 0.000 0.810 218 E CB 0.242 29.803 29.700 -0.231 0.000 0.742 218 E HN 0.496 nan 8.360 nan 0.000 0.466 219 K N -0.070 120.248 120.400 -0.137 0.000 2.360 219 K HA -0.165 4.155 4.320 0.001 0.000 0.201 219 K C 1.816 178.341 176.600 -0.124 0.000 1.046 219 K CA 1.272 57.528 56.287 -0.052 0.000 0.945 219 K CB -0.037 32.414 32.500 -0.081 0.000 0.750 219 K HN 0.181 nan 8.250 nan 0.000 0.464 220 Q N 0.125 119.721 119.800 -0.339 0.000 2.311 220 Q HA 0.037 4.377 4.340 0.001 0.000 0.203 220 Q C -0.269 175.307 176.000 -0.707 0.000 0.954 220 Q CA 0.480 55.819 55.803 -0.773 0.000 0.885 220 Q CB 0.108 27.877 28.738 -1.614 0.000 0.963 220 Q HN 0.291 nan 8.270 nan 0.000 0.471 221 F N 1.851 121.676 119.950 -0.210 0.000 2.605 221 F HA 0.138 4.666 4.527 0.001 0.000 0.352 221 F C 0.849 176.861 175.800 0.354 0.000 1.236 221 F CA -0.047 58.054 58.000 0.168 0.000 1.267 221 F CB 0.141 39.242 39.000 0.169 0.000 1.632 221 F HN -0.037 nan 8.300 nan 0.000 0.639 222 K N -0.699 119.878 120.400 0.296 0.000 2.501 222 K HA 0.140 4.461 4.320 0.001 0.000 0.204 222 K C 0.048 176.727 176.600 0.132 0.000 1.067 222 K CA -0.470 55.937 56.287 0.201 0.000 1.060 222 K CB 0.277 32.834 32.500 0.096 0.000 0.873 222 K HN 0.140 nan 8.250 nan 0.000 0.540 223 N N 3.642 122.453 118.700 0.184 0.000 2.431 223 N HA 0.059 4.800 4.740 0.001 0.000 0.265 223 N C -1.413 174.075 175.510 -0.036 0.000 1.184 223 N CA -1.576 51.511 53.050 0.062 0.000 0.943 223 N CB 1.255 39.798 38.487 0.094 0.000 1.080 223 N HN 0.058 nan 8.380 nan 0.000 0.477 224 P HA -0.142 nan 4.420 nan 0.000 0.221 224 P C 0.549 177.737 177.300 -0.186 0.000 1.145 224 P CA 1.191 64.221 63.100 -0.117 0.000 0.795 224 P CB 0.436 32.077 31.700 -0.099 0.000 0.775 225 K N -1.038 119.141 120.400 -0.369 0.000 2.280 225 K HA -0.098 4.222 4.320 0.001 0.000 0.202 225 K C 0.127 176.432 176.600 -0.491 0.000 1.047 225 K CA 0.991 56.956 56.287 -0.537 0.000 0.942 225 K CB -0.261 31.710 32.500 -0.881 0.000 0.739 225 K HN 0.307 nan 8.250 nan 0.000 0.457 226 Y N 1.259 121.593 120.300 0.057 0.000 2.863 226 Y HA 0.259 4.809 4.550 0.001 0.000 0.348 226 Y C -2.355 173.623 175.900 0.130 0.000 1.028 226 Y CA -4.002 54.146 58.100 0.080 0.000 1.213 226 Y CB -0.074 38.439 38.460 0.089 0.000 1.120 226 Y HN -0.032 nan 8.280 nan 0.000 0.598 227 P HA 0.094 nan 4.420 nan 0.000 0.271 227 P C -0.392 177.028 177.300 0.200 0.000 1.218 227 P CA 0.212 63.348 63.100 0.060 0.000 0.780 227 P CB 1.313 33.016 31.700 0.005 0.000 0.901 228 W N 0.295 121.628 121.300 0.055 0.000 3.146 228 W HA 0.335 4.995 4.660 0.001 0.000 0.319 228 W C -0.972 175.616 176.519 0.116 0.000 1.258 228 W CA -0.787 56.615 57.345 0.096 0.000 1.189 228 W CB 0.649 30.189 29.460 0.133 0.000 1.412 228 W HN 0.144 nan 8.180 nan 0.000 0.567 229 T N 0.752 115.574 114.554 0.446 0.000 3.087 229 T HA 0.125 4.476 4.350 0.001 0.000 0.237 229 T C 0.071 175.057 174.700 0.477 0.000 0.990 229 T CA 0.639 62.900 62.100 0.269 0.000 1.160 229 T CB 0.397 69.361 68.868 0.160 0.000 0.923 229 T HN 0.179 nan 8.240 nan 0.000 0.442 230 K N 1.304 122.001 120.400 0.495 0.000 2.292 230 K HA 0.775 5.095 4.320 0.001 0.000 0.257 230 K C -0.973 175.732 176.600 0.175 0.000 0.940 230 K CA -0.584 55.907 56.287 0.339 0.000 0.811 230 K CB 2.409 34.998 32.500 0.149 0.000 1.120 230 K HN 0.237 nan 8.250 nan 0.000 0.428 231 A N 3.526 126.295 122.820 -0.085 0.000 2.281 231 A HA 0.682 5.002 4.320 0.001 0.000 0.329 231 A C -2.277 174.906 177.584 -0.668 0.000 1.122 231 A CA -1.499 50.047 52.037 -0.820 0.000 0.850 231 A CB 0.169 18.630 19.000 -0.898 0.000 1.207 231 A HN 0.516 nan 8.150 nan 0.000 0.495 232 P HA 0.321 nan 4.420 nan 0.000 0.277 232 P C -0.656 176.296 177.300 -0.579 0.000 1.271 232 P CA -0.262 62.432 63.100 -0.676 0.000 0.795 232 P CB 0.542 31.785 31.700 -0.762 0.000 1.101 233 V N 0.953 120.644 119.914 -0.371 0.000 2.530 233 V HA 0.139 4.260 4.120 0.001 0.000 0.282 233 V C 0.217 176.152 176.094 -0.264 0.000 1.048 233 V CA 0.096 62.280 62.300 -0.194 0.000 0.997 233 V CB -0.647 31.125 31.823 -0.085 0.000 0.987 233 V HN 0.301 nan 8.190 nan 0.000 0.477 234 F N 3.222 123.147 119.950 -0.041 0.000 2.415 234 F HA 0.585 5.113 4.527 0.001 0.000 0.348 234 F C 0.785 176.618 175.800 0.055 0.000 1.119 234 F CA -0.372 57.633 58.000 0.008 0.000 1.069 234 F CB 1.807 40.758 39.000 -0.080 0.000 1.124 234 F HN 0.586 nan 8.300 nan 0.000 0.472 235 T N -0.337 114.378 114.554 0.268 0.000 2.926 235 T HA 0.774 5.124 4.350 0.001 0.000 0.289 235 T C 0.302 175.145 174.700 0.239 0.000 1.054 235 T CA -0.929 61.296 62.100 0.208 0.000 1.015 235 T CB 1.507 70.468 68.868 0.155 0.000 1.167 235 T HN 0.735 nan 8.240 nan 0.000 0.526 236 G N 0.477 109.380 108.800 0.172 0.000 2.716 236 G HA2 0.382 4.343 3.960 0.001 0.000 0.251 236 G HA3 0.382 4.343 3.960 0.001 0.000 0.251 236 G C -0.421 174.606 174.900 0.213 0.000 1.224 236 G CA -0.841 44.358 45.100 0.165 0.000 0.891 236 G HN 0.869 nan 8.290 nan 0.000 0.561 237 K N -0.487 120.025 120.400 0.187 0.000 2.295 237 K HA 0.389 4.709 4.320 0.001 0.000 0.270 237 K C 0.323 177.028 176.600 0.174 0.000 1.011 237 K CA 0.130 56.543 56.287 0.210 0.000 0.953 237 K CB 1.128 33.727 32.500 0.164 0.000 0.956 237 K HN 0.525 nan 8.250 nan 0.000 0.477 238 I N -1.543 119.146 120.570 0.199 0.000 3.145 238 I HA 0.537 4.707 4.170 0.001 0.000 0.313 238 I C -2.602 173.596 176.117 0.136 0.000 1.122 238 I CA -3.099 58.276 61.300 0.125 0.000 0.987 238 I CB 1.563 39.595 38.000 0.053 0.000 1.236 238 I HN 0.304 nan 8.210 nan 0.000 0.453 239 P HA 0.267 nan 4.420 nan 0.000 0.267 239 P C 0.565 177.947 177.300 0.136 0.000 1.200 239 P CA -0.223 62.947 63.100 0.117 0.000 0.772 239 P CB 0.611 32.351 31.700 0.066 0.000 0.855 240 M N 1.703 121.419 119.600 0.194 0.000 2.149 240 M HA -0.187 4.293 4.480 0.001 0.000 0.261 240 M C 1.431 177.797 176.300 0.110 0.000 1.064 240 M CA 1.706 57.123 55.300 0.196 0.000 1.102 240 M CB -0.571 32.221 32.600 0.319 0.000 1.369 240 M HN 0.444 nan 8.290 nan 0.000 0.408 241 N N -0.139 118.616 118.700 0.091 0.000 2.515 241 N HA -0.097 4.643 4.740 0.001 0.000 0.191 241 N C 0.767 176.263 175.510 -0.023 0.000 1.182 241 N CA 0.798 53.847 53.050 -0.002 0.000 0.879 241 N CB -0.071 38.413 38.487 -0.006 0.000 0.984 241 N HN 0.331 nan 8.380 nan 0.000 0.453 242 M N -0.610 118.990 119.600 0.001 0.000 2.306 242 M HA 0.207 4.687 4.480 0.001 0.000 0.292 242 M C 1.342 177.620 176.300 -0.037 0.000 1.018 242 M CA -0.035 55.245 55.300 -0.032 0.000 1.007 242 M CB 0.253 32.832 32.600 -0.035 0.000 1.510 242 M HN -0.074 nan 8.290 nan 0.000 0.537 243 V N 0.237 120.167 119.914 0.027 0.000 2.287 243 V HA -0.237 3.883 4.120 0.001 0.000 0.248 243 V C 2.356 178.471 176.094 0.035 0.000 1.053 243 V CA 2.176 64.530 62.300 0.090 0.000 1.027 243 V CB -0.770 31.145 31.823 0.153 0.000 0.646 243 V HN 0.421 nan 8.190 nan 0.000 0.447 244 S N -0.888 114.815 115.700 0.004 0.000 2.382 244 S HA -0.234 4.236 4.470 0.001 0.000 0.228 244 S C 2.015 176.586 174.600 -0.048 0.000 1.027 244 S CA 1.671 59.865 58.200 -0.010 0.000 0.991 244 S CB -0.262 62.925 63.200 -0.022 0.000 0.823 244 S HN 0.757 nan 8.310 nan 0.000 0.469 245 E N 1.053 121.207 120.200 -0.076 0.000 2.106 245 E HA -0.211 4.140 4.350 0.001 0.000 0.192 245 E C 1.961 178.488 176.600 -0.123 0.000 0.984 245 E CA 1.135 57.478 56.400 -0.094 0.000 0.806 245 E CB -0.025 29.617 29.700 -0.098 0.000 0.750 245 E HN 0.187 nan 8.360 nan 0.000 0.458 246 K N 1.049 121.342 120.400 -0.180 0.000 2.025 246 K HA -0.109 4.212 4.320 0.001 0.000 0.207 246 K C 1.743 178.203 176.600 -0.234 0.000 1.049 246 K CA 1.690 57.786 56.287 -0.319 0.000 0.933 246 K CB -0.201 31.897 32.500 -0.669 0.000 0.714 246 K HN 0.094 nan 8.250 nan 0.000 0.438 247 N N 0.285 118.921 118.700 -0.107 0.000 2.205 247 N HA -0.109 4.632 4.740 0.001 0.000 0.186 247 N C 1.488 176.980 175.510 -0.030 0.000 1.015 247 N CA 1.385 54.431 53.050 -0.006 0.000 0.862 247 N CB -0.394 38.115 38.487 0.037 0.000 0.986 247 N HN 0.146 nan 8.380 nan 0.000 0.429 248 S N 1.137 116.810 115.700 -0.045 0.000 2.500 248 S HA -0.080 4.390 4.470 0.001 0.000 0.239 248 S C 1.591 176.164 174.600 -0.045 0.000 0.989 248 S CA 0.617 58.796 58.200 -0.036 0.000 0.951 248 S CB -0.114 63.062 63.200 -0.039 0.000 0.759 248 S HN 0.476 nan 8.310 nan 0.000 0.523 249 Q N 0.395 120.156 119.800 -0.064 0.000 2.435 249 Q HA 0.213 4.554 4.340 0.001 0.000 0.207 249 Q C 0.667 176.639 176.000 -0.046 0.000 0.956 249 Q CA 0.486 56.252 55.803 -0.061 0.000 0.917 249 Q CB -0.005 28.683 28.738 -0.083 0.000 0.997 249 Q HN 0.506 nan 8.270 nan 0.000 0.497 250 A N 0.267 123.064 122.820 -0.038 0.000 2.311 250 A HA 0.334 4.655 4.320 0.001 0.000 0.334 250 A C 0.755 178.320 177.584 -0.032 0.000 1.139 250 A CA -0.629 51.389 52.037 -0.032 0.000 0.830 250 A CB 0.755 19.741 19.000 -0.024 0.000 1.234 250 A HN 0.022 nan 8.150 nan 0.000 0.483 251 I N 0.303 120.852 120.570 -0.035 0.000 2.179 251 I HA -0.079 4.092 4.170 0.001 0.000 0.242 251 I C 1.363 177.450 176.117 -0.050 0.000 1.088 251 I CA 2.205 63.481 61.300 -0.041 0.000 1.357 251 I CB -1.209 36.767 38.000 -0.041 0.000 1.051 251 I HN 0.689 nan 8.210 nan 0.000 0.409 252 A N -0.255 122.535 122.820 -0.050 0.000 2.498 252 A HA 0.826 5.147 4.320 0.001 0.000 0.298 252 A C -0.953 176.601 177.584 -0.051 0.000 1.075 252 A CA -0.186 51.815 52.037 -0.060 0.000 0.714 252 A CB 1.712 20.665 19.000 -0.078 0.000 1.299 252 A HN 0.168 nan 8.150 nan 0.000 0.407 253 A N 0.675 123.460 122.820 -0.058 0.000 2.371 253 A HA 0.698 5.018 4.320 0.001 0.000 0.311 253 A C -1.125 176.405 177.584 -0.091 0.000 1.068 253 A CA -0.427 51.577 52.037 -0.054 0.000 0.744 253 A CB 1.063 20.038 19.000 -0.041 0.000 1.239 253 A HN 1.560 nan 8.150 nan 0.000 0.435 254 L N 2.422 123.598 121.223 -0.079 0.000 2.343 254 L HA 0.729 5.069 4.340 0.001 0.000 0.275 254 L C -0.798 176.004 176.870 -0.114 0.000 1.056 254 L CA -0.275 54.485 54.840 -0.132 0.000 0.804 254 L CB 1.046 43.002 42.059 -0.172 0.000 1.203 254 L HN 0.582 nan 8.230 nan 0.000 0.440 255 I N 6.430 126.850 120.570 -0.250 0.000 2.410 255 I HA 0.364 4.535 4.170 0.001 0.000 0.286 255 I C -0.473 175.387 176.117 -0.429 0.000 1.009 255 I CA -0.666 60.437 61.300 -0.329 0.000 1.111 255 I CB 1.504 39.272 38.000 -0.388 0.000 1.262 255 I HN 0.477 nan 8.210 nan 0.000 0.443 256 I N 3.014 123.347 120.570 -0.395 0.000 2.648 256 I HA 0.724 4.895 4.170 0.001 0.000 0.304 256 I C 0.428 176.356 176.117 -0.314 0.000 1.009 256 I CA -0.431 60.658 61.300 -0.352 0.000 1.114 256 I CB 1.334 39.176 38.000 -0.264 0.000 1.293 256 I HN 0.529 nan 8.210 nan 0.000 0.449 257 G N 2.655 111.417 108.800 -0.063 0.000 2.667 257 G HA2 0.315 4.276 3.960 0.001 0.000 0.250 257 G HA3 0.315 4.276 3.960 0.001 0.000 0.250 257 G C -0.918 174.021 174.900 0.064 0.000 1.212 257 G CA -0.039 45.138 45.100 0.129 0.000 0.874 257 G HN 0.940 nan 8.290 nan 0.000 0.561 258 D N -0.384 120.118 120.400 0.170 0.000 2.804 258 D HA 0.175 4.815 4.640 0.001 0.000 0.209 258 D C -0.512 175.920 176.300 0.220 0.000 1.314 258 D CA -0.741 53.322 54.000 0.105 0.000 0.894 258 D CB 1.748 42.500 40.800 -0.079 0.000 1.615 258 D HN 0.235 nan 8.370 nan 0.000 0.571 259 K N 2.531 123.020 120.400 0.149 0.000 2.524 259 K HA 0.073 4.393 4.320 0.001 0.000 0.279 259 K C 0.781 177.480 176.600 0.165 0.000 0.993 259 K CA 1.211 57.580 56.287 0.136 0.000 1.030 259 K CB -0.164 32.389 32.500 0.090 0.000 0.891 259 K HN 0.697 nan 8.250 nan 0.000 0.488 260 N N 1.088 119.859 118.700 0.118 0.000 2.920 260 N HA -0.292 4.449 4.740 0.001 0.000 0.199 260 N C 0.321 175.819 175.510 -0.019 0.000 0.997 260 N CA 1.408 54.489 53.050 0.051 0.000 1.034 260 N CB -1.145 37.350 38.487 0.014 0.000 0.977 260 N HN 0.557 nan 8.380 nan 0.000 0.579 261 Y N 1.118 121.430 120.300 0.020 0.000 2.389 261 Y HA 0.214 4.764 4.550 0.001 0.000 0.292 261 Y C 1.052 177.018 175.900 0.109 0.000 1.117 261 Y CA 0.244 58.384 58.100 0.067 0.000 1.195 261 Y CB 0.016 38.558 38.460 0.137 0.000 1.076 261 Y HN 0.072 nan 8.280 nan 0.000 0.548 262 N N 2.144 121.001 118.700 0.261 0.000 2.356 262 N HA -0.112 4.629 4.740 0.001 0.000 0.252 262 N C -0.339 175.141 175.510 -0.051 0.000 1.241 262 N CA 0.966 54.061 53.050 0.075 0.000 0.861 262 N CB -0.051 38.517 38.487 0.135 0.000 1.075 262 N HN 0.231 nan 8.380 nan 0.000 0.461 263 D N -0.087 120.196 120.400 -0.195 0.000 2.702 263 D HA -0.222 4.418 4.640 0.001 0.000 0.233 263 D C 0.558 176.799 176.300 -0.099 0.000 1.164 263 D CA 0.987 54.896 54.000 -0.152 0.000 0.638 263 D CB -0.623 40.129 40.800 -0.081 0.000 1.041 263 D HN 0.715 nan 8.370 nan 0.000 0.422 264 N N -1.531 117.120 118.700 -0.082 0.000 2.836 264 N HA 0.040 4.781 4.740 0.001 0.000 0.311 264 N C -0.726 174.835 175.510 0.084 0.000 0.752 264 N CA 0.092 53.160 53.050 0.029 0.000 1.351 264 N CB 0.063 38.645 38.487 0.158 0.000 1.334 264 N HN -0.024 nan 8.380 nan 0.000 1.396 265 F N 1.868 121.784 119.950 -0.057 0.000 2.385 265 F HA 0.514 5.042 4.527 0.001 0.000 0.336 265 F C 0.284 176.148 175.800 0.107 0.000 1.100 265 F CA -0.600 57.441 58.000 0.068 0.000 1.116 265 F CB 0.916 40.009 39.000 0.155 0.000 1.166 265 F HN 0.021 nan 8.300 nan 0.000 0.511 266 I N 2.705 123.446 120.570 0.286 0.000 2.354 266 I HA 0.235 4.405 4.170 0.001 0.000 0.292 266 I C 0.251 176.570 176.117 0.337 0.000 0.989 266 I CA -0.445 60.997 61.300 0.238 0.000 1.188 266 I CB 1.337 39.398 38.000 0.102 0.000 1.342 266 I HN 0.585 nan 8.210 nan 0.000 0.457 267 T N 2.885 117.636 114.554 0.328 0.000 2.944 267 T HA 0.346 4.697 4.350 0.001 0.000 0.284 267 T C 1.079 175.844 174.700 0.109 0.000 1.010 267 T CA -0.706 61.554 62.100 0.267 0.000 1.025 267 T CB 1.705 70.694 68.868 0.201 0.000 1.079 267 T HN 0.357 nan 8.240 nan 0.000 0.516 268 L N 0.724 122.027 121.223 0.133 0.000 2.079 268 L HA -0.025 4.316 4.340 0.001 0.000 0.210 268 L C 2.872 179.751 176.870 0.014 0.000 1.081 268 L CA 1.864 56.760 54.840 0.092 0.000 0.752 268 L CB -0.897 41.197 42.059 0.059 0.000 0.896 268 L HN 0.872 nan 8.230 nan 0.000 0.433 269 R N -0.945 119.521 120.500 -0.057 0.000 2.117 269 R HA -0.180 4.161 4.340 0.001 0.000 0.243 269 R C 2.006 178.205 176.300 -0.169 0.000 1.143 269 R CA 2.119 58.135 56.100 -0.140 0.000 0.968 269 R CB -0.497 29.665 30.300 -0.230 0.000 0.863 269 R HN 0.364 nan 8.270 nan 0.000 0.444 270 V N 0.012 119.783 119.914 -0.239 0.000 2.287 270 V HA -0.280 3.841 4.120 0.001 0.000 0.248 270 V C 1.931 177.790 176.094 -0.391 0.000 1.053 270 V CA 2.309 64.378 62.300 -0.386 0.000 1.027 270 V CB -0.660 30.816 31.823 -0.579 0.000 0.646 270 V HN 0.496 nan 8.190 nan 0.000 0.447 271 W N 0.110 121.352 121.300 -0.097 0.000 2.418 271 W HA -0.044 4.617 4.660 0.001 0.000 0.292 271 W C 2.499 178.975 176.519 -0.071 0.000 1.213 271 W CA 0.764 58.032 57.345 -0.128 0.000 1.283 271 W CB -0.296 29.024 29.460 -0.233 0.000 1.119 271 W HN 0.224 nan 8.180 nan 0.000 0.542 272 E N -0.245 120.027 120.200 0.119 0.000 2.153 272 E HA -0.151 4.199 4.350 0.001 0.000 0.194 272 E C 1.894 178.524 176.600 0.051 0.000 0.988 272 E CA 1.686 58.131 56.400 0.075 0.000 0.811 272 E CB -0.364 29.350 29.700 0.024 0.000 0.746 272 E HN 0.205 nan 8.360 nan 0.000 0.466 273 T N 0.966 115.520 114.554 -0.000 0.000 2.852 273 T HA -0.054 4.297 4.350 0.001 0.000 0.256 273 T C 1.834 176.552 174.700 0.030 0.000 1.038 273 T CA 0.623 62.713 62.100 -0.016 0.000 1.141 273 T CB -0.091 68.725 68.868 -0.087 0.000 0.869 273 T HN 0.110 nan 8.240 nan 0.000 0.439 274 M N 1.108 120.725 119.600 0.028 0.000 2.149 274 M HA -0.071 4.410 4.480 0.001 0.000 0.261 274 M C 2.273 178.718 176.300 0.242 0.000 1.064 274 M CA 1.531 56.880 55.300 0.083 0.000 1.102 274 M CB -0.201 32.427 32.600 0.048 0.000 1.369 274 M HN 0.301 nan 8.290 nan 0.000 0.408 275 A N -0.234 122.734 122.820 0.247 0.000 2.119 275 A HA 0.009 4.330 4.320 0.001 0.000 0.216 275 A C 1.364 179.042 177.584 0.157 0.000 1.152 275 A CA 0.841 53.034 52.037 0.260 0.000 0.708 275 A CB -0.661 18.552 19.000 0.355 0.000 0.805 275 A HN 0.633 nan 8.150 nan 0.000 0.460 276 S N -0.614 115.179 115.700 0.155 0.000 2.641 276 S HA 0.202 4.672 4.470 0.001 0.000 0.261 276 S C 0.418 175.134 174.600 0.194 0.000 1.257 276 S CA 0.384 58.647 58.200 0.105 0.000 0.983 276 S CB 0.712 63.943 63.200 0.052 0.000 0.990 276 S HN 0.242 nan 8.310 nan 0.000 0.572 277 D N -0.183 120.275 120.400 0.098 0.000 2.328 277 D HA 0.348 4.989 4.640 0.001 0.000 0.221 277 D C 0.236 176.554 176.300 0.031 0.000 1.072 277 D CA 0.118 54.173 54.000 0.092 0.000 0.850 277 D CB -0.177 40.648 40.800 0.041 0.000 0.922 277 D HN 0.762 nan 8.370 nan 0.000 0.516 278 A N 0.037 122.870 122.820 0.021 0.000 2.305 278 A HA 0.535 4.855 4.320 0.001 0.000 0.322 278 A C -0.142 177.428 177.584 -0.023 0.000 1.187 278 A CA -0.647 51.383 52.037 -0.012 0.000 0.825 278 A CB 1.219 20.211 19.000 -0.014 0.000 1.164 278 A HN 0.030 nan 8.150 nan 0.000 0.498 279 V N 3.873 123.757 119.914 -0.050 0.000 2.529 279 V HA 0.024 4.145 4.120 0.001 0.000 0.292 279 V C 0.784 176.853 176.094 -0.042 0.000 1.028 279 V CA 0.277 62.542 62.300 -0.059 0.000 1.074 279 V CB 0.668 32.413 31.823 -0.131 0.000 0.958 279 V HN 0.940 nan 8.190 nan 0.000 0.481 280 M N 7.068 126.685 119.600 0.028 0.000 2.194 280 M HA 0.370 4.850 4.480 0.001 0.000 0.347 280 M C -1.173 175.112 176.300 -0.025 0.000 1.439 280 M CA 0.123 55.419 55.300 -0.006 0.000 1.131 280 M CB 0.065 32.655 32.600 -0.017 0.000 1.733 280 M HN 0.514 nan 8.290 nan 0.000 0.467 281 L N 7.244 128.388 121.223 -0.131 0.000 2.333 281 L HA 0.575 4.915 4.340 0.001 0.000 0.280 281 L C -0.909 175.800 176.870 -0.268 0.000 1.004 281 L CA -0.682 54.041 54.840 -0.194 0.000 0.820 281 L CB 1.836 43.787 42.059 -0.179 0.000 1.247 281 L HN 0.736 nan 8.230 nan 0.000 0.416 282 I N 1.866 122.233 120.570 -0.339 0.000 2.433 282 I HA 0.214 4.384 4.170 0.001 0.000 0.292 282 I C -0.164 175.867 176.117 -0.144 0.000 1.001 282 I CA -0.718 60.405 61.300 -0.294 0.000 1.119 282 I CB 1.943 39.721 38.000 -0.372 0.000 1.289 282 I HN 0.494 nan 8.210 nan 0.000 0.438 283 D N 4.916 125.204 120.400 -0.187 0.000 2.434 283 D HA -0.093 4.548 4.640 0.001 0.000 0.252 283 D C 1.116 177.556 176.300 0.233 0.000 1.185 283 D CA 0.408 54.357 54.000 -0.084 0.000 0.886 283 D CB 1.056 41.783 40.800 -0.123 0.000 1.148 283 D HN 0.594 nan 8.370 nan 0.000 0.483 284 E N 3.473 123.852 120.200 0.299 0.000 2.114 284 E HA -0.277 4.074 4.350 0.001 0.000 0.199 284 E C 1.279 178.035 176.600 0.259 0.000 1.008 284 E CA 1.862 58.464 56.400 0.336 0.000 0.810 284 E CB -0.002 29.852 29.700 0.256 0.000 0.739 284 E HN 0.702 nan 8.360 nan 0.000 0.456 285 E N -1.151 119.190 120.200 0.235 0.000 2.204 285 E HA -0.171 4.179 4.350 0.001 0.000 0.195 285 E C 1.646 178.381 176.600 0.226 0.000 0.990 285 E CA 0.830 57.346 56.400 0.193 0.000 0.821 285 E CB -0.288 29.521 29.700 0.182 0.000 0.750 285 E HN 0.356 nan 8.360 nan 0.000 0.477 286 F N 1.249 121.267 119.950 0.115 0.000 2.325 286 F HA -0.070 4.457 4.527 0.001 0.000 0.299 286 F C 0.555 176.429 175.800 0.124 0.000 1.090 286 F CA 1.049 59.113 58.000 0.106 0.000 1.392 286 F CB 0.556 39.599 39.000 0.071 0.000 1.053 286 F HN -0.205 nan 8.300 nan 0.000 0.521 287 D N -0.586 119.886 120.400 0.119 0.000 2.823 287 D HA 0.088 4.728 4.640 0.001 0.000 0.255 287 D C 0.935 177.276 176.300 0.068 0.000 1.257 287 D CA 0.610 54.625 54.000 0.026 0.000 0.803 287 D CB -0.075 40.823 40.800 0.163 0.000 1.384 287 D HN 0.140 nan 8.370 nan 0.000 0.541 288 T N -1.084 113.465 114.554 -0.008 0.000 2.929 288 T HA -0.135 4.216 4.350 0.001 0.000 0.271 288 T C 1.342 175.901 174.700 -0.236 0.000 1.085 288 T CA 0.892 62.942 62.100 -0.084 0.000 1.125 288 T CB -0.030 68.800 68.868 -0.063 0.000 0.874 288 T HN 0.202 nan 8.240 nan 0.000 0.494 289 K N -0.055 120.242 120.400 -0.172 0.000 2.404 289 K HA 0.161 4.482 4.320 0.001 0.000 0.194 289 K C -0.283 176.224 176.600 -0.156 0.000 1.023 289 K CA -0.113 56.052 56.287 -0.203 0.000 1.094 289 K CB -0.070 32.360 32.500 -0.116 0.000 0.841 289 K HN 0.616 nan 8.250 nan 0.000 0.523 290 H N 0.048 118.977 119.070 -0.235 0.000 2.756 290 H HA -0.134 4.423 4.556 0.001 0.000 0.315 290 H C 0.808 176.106 175.328 -0.049 0.000 1.210 290 H CA -0.568 55.339 56.048 -0.236 0.000 1.150 290 H CB -0.538 29.019 29.762 -0.341 0.000 1.463 290 H HN 0.121 nan 8.280 nan 0.000 0.427 291 R N 0.399 120.943 120.500 0.073 0.000 2.090 291 R HA -0.017 4.324 4.340 0.001 0.000 0.228 291 R C 2.171 178.491 176.300 0.033 0.000 1.110 291 R CA 1.188 57.306 56.100 0.030 0.000 0.973 291 R CB -0.181 30.110 30.300 -0.016 0.000 0.869 291 R HN 0.536 nan 8.270 nan 0.000 0.440 292 I N 0.422 121.022 120.570 0.049 0.000 2.142 292 I HA -0.154 4.017 4.170 0.001 0.000 0.240 292 I C 0.903 176.979 176.117 -0.069 0.000 1.078 292 I CA 1.360 62.639 61.300 -0.036 0.000 1.343 292 I CB 0.017 37.984 38.000 -0.055 0.000 1.046 292 I HN -0.049 nan 8.210 nan 0.000 0.405 293 I N 0.510 121.076 120.570 -0.008 0.000 2.571 293 I HA 0.091 4.262 4.170 0.001 0.000 0.286 293 I C -0.673 175.473 176.117 0.049 0.000 1.134 293 I CA -0.532 60.699 61.300 -0.115 0.000 1.052 293 I CB 1.742 39.446 38.000 -0.494 0.000 1.237 293 I HN -0.036 nan 8.210 nan 0.000 0.435 294 N N 5.047 123.771 118.700 0.041 0.000 3.103 294 N HA 0.056 4.797 4.740 0.001 0.000 0.305 294 N C -1.107 174.475 175.510 0.120 0.000 1.232 294 N CA 0.438 53.550 53.050 0.103 0.000 1.190 294 N CB 0.018 38.547 38.487 0.070 0.000 1.461 294 N HN 0.446 nan 8.380 nan 0.000 0.538 295 D N 0.230 120.729 120.400 0.165 0.000 2.613 295 D HA 0.208 4.848 4.640 0.001 0.000 0.230 295 D C 0.428 176.908 176.300 0.300 0.000 1.365 295 D CA -0.473 53.671 54.000 0.240 0.000 0.976 295 D CB 1.277 42.275 40.800 0.329 0.000 1.415 295 D HN 0.218 nan 8.370 nan 0.000 0.589 296 A N 4.038 126.989 122.820 0.217 0.000 2.076 296 A HA -0.176 4.144 4.320 0.001 0.000 0.220 296 A C 1.890 179.602 177.584 0.212 0.000 1.160 296 A CA 1.117 53.282 52.037 0.212 0.000 0.653 296 A CB -0.191 18.925 19.000 0.193 0.000 0.801 296 A HN 0.630 nan 8.150 nan 0.000 0.455 297 R N -1.777 118.811 120.500 0.147 0.000 2.193 297 R HA -0.072 4.269 4.340 0.001 0.000 0.229 297 R C 0.808 177.001 176.300 -0.179 0.000 1.110 297 R CA 1.235 57.310 56.100 -0.041 0.000 0.988 297 R CB -0.318 29.887 30.300 -0.159 0.000 0.871 297 R HN 0.593 nan 8.270 nan 0.000 0.458 298 F N -1.163 118.737 119.950 -0.083 0.000 2.797 298 F HA 0.126 4.653 4.527 0.001 0.000 0.302 298 F C 0.018 175.509 175.800 -0.515 0.000 1.130 298 F CA 0.029 57.846 58.000 -0.305 0.000 1.387 298 F CB 0.204 38.947 39.000 -0.429 0.000 1.107 298 F HN -0.142 nan 8.300 nan 0.000 0.577 299 Y N -0.481 119.815 120.300 -0.006 0.000 2.429 299 Y HA 0.570 5.120 4.550 0.001 0.000 0.342 299 Y C -0.089 175.820 175.900 0.015 0.000 1.004 299 Y CA -2.079 56.010 58.100 -0.019 0.000 1.075 299 Y CB 1.658 40.086 38.460 -0.054 0.000 1.214 299 Y HN -0.286 nan 8.280 nan 0.000 0.455 300 V N -0.568 119.440 119.914 0.158 0.000 2.709 300 V HA 0.504 4.624 4.120 0.001 0.000 0.308 300 V C -0.282 175.969 176.094 0.261 0.000 1.062 300 V CA -0.844 61.556 62.300 0.167 0.000 0.901 300 V CB 2.100 33.993 31.823 0.116 0.000 1.003 300 V HN 0.878 nan 8.190 nan 0.000 0.425 301 N N 2.650 121.505 118.700 0.259 0.000 2.395 301 N HA 0.056 4.797 4.740 0.001 0.000 0.175 301 N C 0.114 175.790 175.510 0.276 0.000 1.029 301 N CA 1.291 54.496 53.050 0.259 0.000 0.897 301 N CB 0.276 38.858 38.487 0.158 0.000 0.991 301 N HN 0.997 nan 8.380 nan 0.000 0.441 302 N N -1.338 117.505 118.700 0.238 0.000 3.277 302 N HA 0.126 4.867 4.740 0.001 0.000 0.278 302 N C 0.261 175.756 175.510 -0.026 0.000 1.544 302 N CA -0.718 52.299 53.050 -0.055 0.000 0.869 302 N CB 1.261 39.709 38.487 -0.066 0.000 1.584 302 N HN -0.324 nan 8.380 nan 0.000 0.564 303 R N -0.576 119.784 120.500 -0.234 0.000 2.083 303 R HA -0.097 4.243 4.340 0.001 0.000 0.237 303 R C 1.647 177.963 176.300 0.026 0.000 1.137 303 R CA 2.122 58.174 56.100 -0.081 0.000 0.951 303 R CB -0.832 29.400 30.300 -0.112 0.000 0.851 303 R HN 0.673 nan 8.270 nan 0.000 0.434 304 A N 1.017 123.843 122.820 0.010 0.000 1.908 304 A HA -0.219 4.101 4.320 0.001 0.000 0.218 304 A C 1.939 179.551 177.584 0.047 0.000 1.181 304 A CA 1.850 53.903 52.037 0.026 0.000 0.627 304 A CB -0.500 18.510 19.000 0.018 0.000 0.818 304 A HN 0.553 nan 8.150 nan 0.000 0.445 305 E N -0.976 119.267 120.200 0.072 0.000 2.106 305 E HA -0.140 4.211 4.350 0.001 0.000 0.192 305 E C 1.942 178.594 176.600 0.086 0.000 0.984 305 E CA 1.012 57.462 56.400 0.082 0.000 0.806 305 E CB -0.211 29.554 29.700 0.109 0.000 0.750 305 E HN 0.520 nan 8.360 nan 0.000 0.458 306 L N 1.198 122.501 121.223 0.134 0.000 2.017 306 L HA -0.153 4.188 4.340 0.001 0.000 0.208 306 L C 1.996 178.900 176.870 0.056 0.000 1.073 306 L CA 1.524 56.432 54.840 0.114 0.000 0.745 306 L CB -0.272 41.922 42.059 0.225 0.000 0.894 306 L HN 0.091 nan 8.230 nan 0.000 0.432 307 I N -0.270 120.333 120.570 0.055 0.000 2.127 307 I HA -0.306 3.865 4.170 0.001 0.000 0.241 307 I C 2.098 178.225 176.117 0.016 0.000 1.075 307 I CA 1.553 62.870 61.300 0.028 0.000 1.334 307 I CB -0.598 37.417 38.000 0.025 0.000 1.040 307 I HN 0.286 nan 8.210 nan 0.000 0.405 308 D N 0.341 120.753 120.400 0.020 0.000 2.117 308 D HA -0.195 4.445 4.640 0.001 0.000 0.197 308 D C 2.234 178.536 176.300 0.004 0.000 0.987 308 D CA 1.104 55.112 54.000 0.014 0.000 0.829 308 D CB -0.232 40.579 40.800 0.019 0.000 0.961 308 D HN 0.083 nan 8.370 nan 0.000 0.460 309 R N 0.620 121.120 120.500 -0.001 0.000 2.081 309 R HA -0.062 4.279 4.340 0.001 0.000 0.235 309 R C 2.156 178.432 176.300 -0.040 0.000 1.131 309 R CA 0.771 56.854 56.100 -0.028 0.000 0.960 309 R CB -0.732 29.544 30.300 -0.041 0.000 0.856 309 R HN 0.029 nan 8.270 nan 0.000 0.436 310 V N 0.950 120.846 119.914 -0.029 0.000 2.343 310 V HA -0.237 3.884 4.120 0.001 0.000 0.247 310 V C 1.682 177.764 176.094 -0.020 0.000 1.051 310 V CA 2.257 64.537 62.300 -0.033 0.000 1.036 310 V CB -0.637 31.171 31.823 -0.025 0.000 0.654 310 V HN 0.468 nan 8.190 nan 0.000 0.451 311 N N -0.434 118.261 118.700 -0.008 0.000 2.188 311 N HA -0.158 4.582 4.740 0.001 0.000 0.184 311 N C 1.841 177.369 175.510 0.030 0.000 1.018 311 N CA 0.943 53.994 53.050 0.003 0.000 0.858 311 N CB -0.039 38.447 38.487 -0.003 0.000 0.989 311 N HN 0.428 nan 8.380 nan 0.000 0.426 312 E N 1.030 121.242 120.200 0.020 0.000 2.106 312 E HA -0.102 4.249 4.350 0.001 0.000 0.192 312 E C 2.081 178.684 176.600 0.006 0.000 0.984 312 E CA 0.643 57.061 56.400 0.029 0.000 0.806 312 E CB -0.204 29.492 29.700 -0.006 0.000 0.750 312 E HN 0.443 nan 8.360 nan 0.000 0.458 313 L N 0.573 121.779 121.223 -0.028 0.000 2.093 313 L HA -0.148 4.192 4.340 0.001 0.000 0.208 313 L C 2.340 179.200 176.870 -0.018 0.000 1.085 313 L CA 1.121 55.932 54.840 -0.048 0.000 0.755 313 L CB -0.243 41.770 42.059 -0.075 0.000 0.904 313 L HN 0.038 nan 8.230 nan 0.000 0.435 314 K N -1.247 119.157 120.400 0.007 0.000 2.155 314 K HA -0.164 4.157 4.320 0.001 0.000 0.203 314 K C 1.969 178.615 176.600 0.078 0.000 1.052 314 K CA 0.916 57.216 56.287 0.022 0.000 0.948 314 K CB -0.168 32.338 32.500 0.010 0.000 0.728 314 K HN 0.424 nan 8.250 nan 0.000 0.448 315 H N -0.590 118.460 119.070 -0.033 0.000 2.512 315 H HA 0.098 4.654 4.556 0.001 0.000 0.279 315 H C -0.099 175.212 175.328 -0.029 0.000 0.999 315 H CA 0.211 56.243 56.048 -0.028 0.000 1.283 315 H CB 0.630 30.377 29.762 -0.025 0.000 1.421 315 H HN -0.066 nan 8.280 nan 0.000 0.554 316 S N 0.327 116.000 115.700 -0.044 0.000 2.718 316 S HA 0.062 4.532 4.470 0.001 0.000 0.294 316 S C -0.001 174.557 174.600 -0.070 0.000 1.157 316 S CA -0.788 57.340 58.200 -0.120 0.000 1.121 316 S CB 1.235 64.343 63.200 -0.153 0.000 1.015 316 S HN 0.406 nan 8.310 nan 0.000 0.479 317 D N 3.434 123.801 120.400 -0.054 0.000 2.219 317 D HA -0.085 4.556 4.640 0.001 0.000 0.205 317 D C 1.676 177.947 176.300 -0.049 0.000 0.970 317 D CA 1.206 55.181 54.000 -0.042 0.000 0.851 317 D CB 0.252 41.035 40.800 -0.030 0.000 0.943 317 D HN 0.427 nan 8.370 nan 0.000 0.488 318 V N 0.345 120.225 119.914 -0.058 0.000 2.307 318 V HA -0.188 3.933 4.120 0.001 0.000 0.245 318 V C 2.405 178.464 176.094 -0.059 0.000 1.045 318 V CA 1.371 63.639 62.300 -0.053 0.000 1.024 318 V CB -0.520 31.270 31.823 -0.055 0.000 0.651 318 V HN 0.288 nan 8.190 nan 0.000 0.449 319 L N 0.349 121.527 121.223 -0.075 0.000 2.017 319 L HA -0.148 4.193 4.340 0.001 0.000 0.208 319 L C 2.564 179.372 176.870 -0.102 0.000 1.073 319 L CA 2.124 56.910 54.840 -0.089 0.000 0.745 319 L CB -0.761 41.238 42.059 -0.099 0.000 0.894 319 L HN 0.194 nan 8.230 nan 0.000 0.432 320 R N -0.358 120.086 120.500 -0.092 0.000 2.083 320 R HA -0.194 4.146 4.340 0.001 0.000 0.237 320 R C 2.331 178.581 176.300 -0.083 0.000 1.137 320 R CA 1.962 58.005 56.100 -0.096 0.000 0.951 320 R CB -0.161 30.096 30.300 -0.071 0.000 0.851 320 R HN 0.375 nan 8.270 nan 0.000 0.434 321 K N 0.061 120.426 120.400 -0.058 0.000 2.148 321 K HA -0.186 4.134 4.320 0.001 0.000 0.204 321 K C 2.066 178.644 176.600 -0.038 0.000 1.050 321 K CA 1.525 57.787 56.287 -0.041 0.000 0.942 321 K CB -0.086 32.399 32.500 -0.025 0.000 0.724 321 K HN 0.351 nan 8.250 nan 0.000 0.446 322 E N 1.040 121.217 120.200 -0.040 0.000 2.077 322 E HA -0.184 4.167 4.350 0.001 0.000 0.193 322 E C 1.977 178.576 176.600 -0.002 0.000 0.989 322 E CA 1.080 57.469 56.400 -0.019 0.000 0.800 322 E CB 0.050 29.735 29.700 -0.024 0.000 0.746 322 E HN 0.235 nan 8.360 nan 0.000 0.452 323 M N 0.357 119.928 119.600 -0.050 0.000 2.175 323 M HA -0.117 4.363 4.480 0.001 0.000 0.264 323 M C 2.348 178.689 176.300 0.069 0.000 1.063 323 M CA 1.032 56.326 55.300 -0.010 0.000 1.119 323 M CB -0.078 32.298 32.600 -0.373 0.000 1.377 323 M HN 0.208 nan 8.290 nan 0.000 0.415 324 L N -1.033 120.140 121.223 -0.083 0.000 2.046 324 L HA -0.204 4.137 4.340 0.001 0.000 0.208 324 L C 2.749 179.411 176.870 -0.346 0.000 1.077 324 L CA 1.206 55.883 54.840 -0.273 0.000 0.747 324 L CB -0.685 41.232 42.059 -0.236 0.000 0.896 324 L HN 0.321 nan 8.230 nan 0.000 0.432 325 S N 0.212 115.850 115.700 -0.103 0.000 2.368 325 S HA -0.168 4.303 4.470 0.001 0.000 0.225 325 S C 1.959 176.574 174.600 0.026 0.000 1.030 325 S CA 1.202 59.402 58.200 0.000 0.000 0.999 325 S CB -0.199 63.018 63.200 0.029 0.000 0.844 325 S HN 0.283 nan 8.310 nan 0.000 0.459 326 I N 2.025 122.625 120.570 0.049 0.000 2.142 326 I HA -0.249 3.921 4.170 0.001 0.000 0.240 326 I C 2.845 178.951 176.117 -0.017 0.000 1.078 326 I CA 1.722 63.058 61.300 0.060 0.000 1.343 326 I CB -0.588 37.515 38.000 0.171 0.000 1.046 326 I HN 0.564 nan 8.210 nan 0.000 0.405 327 Q N 0.508 120.280 119.800 -0.047 0.000 2.124 327 Q HA -0.244 4.096 4.340 0.001 0.000 0.202 327 Q C 1.899 177.923 176.000 0.039 0.000 0.977 327 Q CA 1.807 57.538 55.803 -0.120 0.000 0.850 327 Q CB -0.690 27.991 28.738 -0.094 0.000 0.901 327 Q HN 0.617 nan 8.270 nan 0.000 0.429 328 H N 0.381 119.473 119.070 0.037 0.000 2.389 328 H HA -0.075 4.481 4.556 0.001 0.000 0.299 328 H C 1.283 176.633 175.328 0.037 0.000 1.081 328 H CA 0.995 57.073 56.048 0.050 0.000 1.345 328 H CB 0.202 29.994 29.762 0.050 0.000 1.393 328 H HN 0.407 nan 8.280 nan 0.000 0.520 329 D N 0.435 120.923 120.400 0.146 0.000 2.117 329 D HA -0.116 4.525 4.640 0.001 0.000 0.197 329 D C 1.994 178.326 176.300 0.052 0.000 0.987 329 D CA 0.871 54.919 54.000 0.081 0.000 0.829 329 D CB 0.039 40.873 40.800 0.055 0.000 0.961 329 D HN 0.286 nan 8.370 nan 0.000 0.460 330 I N 0.307 120.895 120.570 0.031 0.000 2.226 330 I HA -0.209 3.962 4.170 0.001 0.000 0.245 330 I C 2.365 178.522 176.117 0.068 0.000 1.100 330 I CA 0.567 61.878 61.300 0.018 0.000 1.374 330 I CB -0.202 37.768 38.000 -0.050 0.000 1.057 330 I HN 0.133 nan 8.210 nan 0.000 0.413 331 L N 0.862 122.147 121.223 0.104 0.000 2.046 331 L HA -0.237 4.104 4.340 0.001 0.000 0.208 331 L C 2.297 179.152 176.870 -0.026 0.000 1.077 331 L CA 1.660 56.575 54.840 0.125 0.000 0.747 331 L CB -0.410 41.748 42.059 0.166 0.000 0.896 331 L HN 0.281 nan 8.230 nan 0.000 0.432 332 N N 0.237 118.940 118.700 0.005 0.000 2.289 332 N HA -0.181 4.560 4.740 0.001 0.000 0.184 332 N C 1.658 177.148 175.510 -0.034 0.000 1.016 332 N CA 1.098 54.131 53.050 -0.028 0.000 0.872 332 N CB -0.102 38.395 38.487 0.017 0.000 0.973 332 N HN 0.428 nan 8.380 nan 0.000 0.433 333 K N -0.081 120.316 120.400 -0.005 0.000 2.147 333 K HA -0.010 4.311 4.320 0.001 0.000 0.205 333 K C 1.690 178.283 176.600 -0.012 0.000 1.049 333 K CA 1.083 57.371 56.287 0.002 0.000 0.936 333 K CB -0.019 32.492 32.500 0.020 0.000 0.722 333 K HN 0.150 nan 8.250 nan 0.000 0.446 334 T N 0.624 115.153 114.554 -0.043 0.000 2.896 334 T HA -0.021 4.329 4.350 0.001 0.000 0.263 334 T C 1.724 176.340 174.700 -0.141 0.000 1.050 334 T CA 0.751 62.797 62.100 -0.090 0.000 1.140 334 T CB 0.000 68.768 68.868 -0.166 0.000 0.877 334 T HN 0.200 nan 8.240 nan 0.000 0.457 335 R N 1.125 121.480 120.500 -0.242 0.000 2.152 335 R HA 0.054 4.395 4.340 0.001 0.000 0.232 335 R C 2.606 178.880 176.300 -0.043 0.000 1.117 335 R CA 1.068 57.035 56.100 -0.223 0.000 0.981 335 R CB -0.341 29.777 30.300 -0.303 0.000 0.870 335 R HN 0.320 nan 8.270 nan 0.000 0.451 336 A N 1.240 124.039 122.820 -0.035 0.000 2.121 336 A HA -0.120 4.201 4.320 0.001 0.000 0.218 336 A C 1.363 178.952 177.584 0.007 0.000 1.154 336 A CA 1.070 53.102 52.037 -0.007 0.000 0.679 336 A CB -0.030 18.968 19.000 -0.002 0.000 0.795 336 A HN 0.183 nan 8.150 nan 0.000 0.458 337 K N -0.333 120.078 120.400 0.020 0.000 2.500 337 K HA 0.108 4.429 4.320 0.001 0.000 0.206 337 K C 1.344 177.940 176.600 -0.007 0.000 1.034 337 K CA -0.018 56.286 56.287 0.029 0.000 1.179 337 K CB 0.261 32.795 32.500 0.055 0.000 0.884 337 K HN 0.476 nan 8.250 nan 0.000 0.493 338 K N 1.737 122.096 120.400 -0.069 0.000 2.034 338 K HA -0.241 4.079 4.320 0.001 0.000 0.214 338 K C 2.001 178.560 176.600 -0.068 0.000 1.051 338 K CA 1.758 57.892 56.287 -0.255 0.000 0.931 338 K CB -0.111 32.315 32.500 -0.123 0.000 0.715 338 K HN 0.206 nan 8.250 nan 0.000 0.446 339 A N 1.093 123.909 122.820 -0.006 0.000 1.940 339 A HA -0.216 4.105 4.320 0.001 0.000 0.219 339 A C 1.841 179.454 177.584 0.049 0.000 1.176 339 A CA 1.910 53.962 52.037 0.025 0.000 0.631 339 A CB -0.490 18.521 19.000 0.018 0.000 0.814 339 A HN 0.547 nan 8.150 nan 0.000 0.446 340 E N -1.886 118.351 120.200 0.061 0.000 2.072 340 E HA -0.216 4.135 4.350 0.001 0.000 0.191 340 E C 1.755 178.439 176.600 0.140 0.000 0.985 340 E CA 1.178 57.628 56.400 0.083 0.000 0.801 340 E CB -0.245 29.506 29.700 0.084 0.000 0.750 340 E HN 0.864 nan 8.360 nan 0.000 0.452 341 W N 2.111 123.373 121.300 -0.064 0.000 2.358 341 W HA -0.190 4.470 4.660 0.001 0.000 0.303 341 W C 2.030 178.624 176.519 0.124 0.000 1.208 341 W CA 1.614 58.953 57.345 -0.011 0.000 1.274 341 W CB 0.018 29.286 29.460 -0.320 0.000 1.138 341 W HN -0.001 nan 8.180 nan 0.000 0.515 342 Q N -0.278 119.621 119.800 0.165 0.000 2.084 342 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 342 Q C 1.802 177.778 176.000 -0.039 0.000 0.978 342 Q CA 1.773 57.588 55.803 0.020 0.000 0.844 342 Q CB -0.485 28.301 28.738 0.079 0.000 0.898 342 Q HN 0.241 nan 8.270 nan 0.000 0.426 343 D N 0.469 120.866 120.400 -0.006 0.000 2.144 343 D HA -0.131 4.510 4.640 0.001 0.000 0.199 343 D C 1.779 178.034 176.300 -0.075 0.000 0.984 343 D CA 1.308 55.288 54.000 -0.033 0.000 0.834 343 D CB -0.120 40.677 40.800 -0.006 0.000 0.955 343 D HN 0.259 nan 8.370 nan 0.000 0.465 344 A N 0.463 123.262 122.820 -0.036 0.000 1.933 344 A HA -0.163 4.158 4.320 0.001 0.000 0.218 344 A C 2.061 179.442 177.584 -0.338 0.000 1.175 344 A CA 0.856 52.869 52.037 -0.039 0.000 0.628 344 A CB -0.883 18.233 19.000 0.195 0.000 0.814 344 A HN 0.230 nan 8.150 nan 0.000 0.444 345 F N 0.802 120.303 119.950 -0.749 0.000 2.146 345 F HA -0.110 4.418 4.527 0.001 0.000 0.298 345 F C 2.120 177.513 175.800 -0.678 0.000 1.096 345 F CA 2.015 59.263 58.000 -1.255 0.000 1.275 345 F CB -0.185 38.073 39.000 -1.237 0.000 1.008 345 F HN 0.118 nan 8.300 nan 0.000 0.480 346 K N 0.295 120.448 120.400 -0.411 0.000 2.063 346 K HA -0.193 4.128 4.320 0.001 0.000 0.208 346 K C 2.047 178.415 176.600 -0.385 0.000 1.048 346 K CA 1.850 57.922 56.287 -0.358 0.000 0.928 346 K CB -0.219 32.183 32.500 -0.162 0.000 0.713 346 K HN 0.275 nan 8.250 nan 0.000 0.442 347 K N 0.470 120.687 120.400 -0.306 0.000 2.097 347 K HA -0.086 4.235 4.320 0.001 0.000 0.206 347 K C 2.215 178.646 176.600 -0.282 0.000 1.049 347 K CA 1.138 57.288 56.287 -0.229 0.000 0.933 347 K CB -0.139 32.275 32.500 -0.143 0.000 0.717 347 K HN 0.125 nan 8.250 nan 0.000 0.442 348 A N 2.002 124.563 122.820 -0.431 0.000 1.972 348 A HA -0.120 4.200 4.320 0.001 0.000 0.219 348 A C 1.895 179.232 177.584 -0.412 0.000 1.169 348 A CA 1.234 53.018 52.037 -0.422 0.000 0.635 348 A CB -0.690 17.929 19.000 -0.635 0.000 0.810 348 A HN 0.485 nan 8.150 nan 0.000 0.446 349 I N -4.926 115.240 120.570 -0.673 0.000 3.850 349 I HA 0.235 4.405 4.170 0.001 0.000 0.333 349 I C -0.906 174.881 176.117 -0.550 0.000 1.511 349 I CA -0.247 60.535 61.300 -0.863 0.000 1.199 349 I CB -0.224 37.083 38.000 -1.155 0.000 1.217 349 I HN -0.011 nan 8.210 nan 0.000 0.423 350 D N 1.718 121.974 120.400 -0.241 0.000 2.708 350 D HA -0.154 4.486 4.640 0.001 0.000 0.236 350 D C -0.159 176.059 176.300 -0.136 0.000 1.146 350 D CA 0.859 54.791 54.000 -0.113 0.000 0.662 350 D CB -1.112 39.705 40.800 0.028 0.000 1.059 350 D HN 0.503 nan 8.370 nan 0.000 0.428 351 L N 0.000 121.115 121.223 -0.181 0.000 2.949 351 L HA 0.000 4.341 4.340 0.001 0.000 0.249 351 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 351 L CB 0.000 41.962 42.059 -0.162 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502