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 1qkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL 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 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 4.009 124.452 120.400 0.072 0.000 2.240 2 K HA 0.720 5.040 4.320 0.001 0.000 0.271 2 K C -1.082 175.686 176.600 0.279 0.000 1.018 2 K CA -0.410 55.964 56.287 0.145 0.000 0.874 2 K CB 0.932 33.459 32.500 0.045 0.000 1.098 2 K HN 0.775 nan 8.250 nan 0.000 0.458 3 I N 3.114 123.843 120.570 0.265 0.000 2.392 3 I HA 0.343 4.513 4.170 0.001 0.000 0.295 3 I C -0.186 175.997 176.117 0.110 0.000 0.985 3 I CA -0.675 60.740 61.300 0.191 0.000 1.221 3 I CB 1.917 39.963 38.000 0.076 0.000 1.366 3 I HN 0.632 nan 8.210 nan 0.000 0.467 4 A N 7.307 130.048 122.820 -0.131 0.000 2.330 4 A HA 0.821 5.142 4.320 0.001 0.000 0.327 4 A C -0.945 176.532 177.584 -0.178 0.000 1.155 4 A CA -0.506 51.230 52.037 -0.502 0.000 0.803 4 A CB 1.254 19.692 19.000 -0.937 0.000 1.208 4 A HN 0.729 nan 8.150 nan 0.000 0.477 5 I N 3.138 123.632 120.570 -0.128 0.000 2.582 5 I HA 0.781 4.951 4.170 0.001 0.000 0.292 5 I C -1.079 175.009 176.117 -0.049 0.000 1.066 5 I CA -1.095 60.188 61.300 -0.027 0.000 1.053 5 I CB 1.487 39.514 38.000 0.044 0.000 1.241 5 I HN 0.775 nan 8.210 nan 0.000 0.421 6 I N 4.211 124.793 120.570 0.020 0.000 2.913 6 I HA 0.497 4.668 4.170 0.001 0.000 0.302 6 I C -1.844 174.325 176.117 0.086 0.000 1.246 6 I CA -0.815 60.506 61.300 0.036 0.000 1.010 6 I CB 2.177 40.269 38.000 0.153 0.000 1.259 6 I HN 0.529 nan 8.210 nan 0.000 0.434 7 N N 4.799 123.546 118.700 0.078 0.000 2.434 7 N HA 0.266 5.007 4.740 0.001 0.000 0.272 7 N C 0.170 175.782 175.510 0.170 0.000 1.040 7 N CA -0.423 52.686 53.050 0.098 0.000 0.956 7 N CB 1.939 40.458 38.487 0.054 0.000 1.108 7 N HN 0.973 nan 8.380 nan 0.000 0.481 8 M N 2.744 122.457 119.600 0.189 0.000 2.492 8 M HA 0.095 4.575 4.480 0.001 0.000 0.262 8 M C 0.887 177.284 176.300 0.161 0.000 1.090 8 M CA 1.286 56.719 55.300 0.221 0.000 1.110 8 M CB 0.250 33.037 32.600 0.311 0.000 1.407 8 M HN 0.644 nan 8.290 nan 0.000 0.470 9 G N -0.422 108.456 108.800 0.131 0.000 3.581 9 G HA2 0.214 4.174 3.960 0.001 0.000 0.248 9 G HA3 0.214 4.174 3.960 0.001 0.000 0.248 9 G C -0.759 174.191 174.900 0.082 0.000 1.037 9 G CA -0.472 44.681 45.100 0.088 0.000 0.902 9 G HN 0.401 nan 8.290 nan 0.000 0.512 10 N N 0.647 119.398 118.700 0.085 0.000 2.258 10 N HA 0.328 5.069 4.740 0.001 0.000 0.299 10 N C -1.165 174.372 175.510 0.045 0.000 1.047 10 N CA -0.769 52.316 53.050 0.057 0.000 0.814 10 N CB 1.581 40.094 38.487 0.043 0.000 1.413 10 N HN 0.030 nan 8.380 nan 0.000 0.478 11 N N 0.756 119.473 118.700 0.028 0.000 2.492 11 N HA 0.163 4.904 4.740 0.001 0.000 0.260 11 N C -1.307 174.178 175.510 -0.041 0.000 1.215 11 N CA 0.027 53.080 53.050 0.006 0.000 0.923 11 N CB 0.634 39.123 38.487 0.003 0.000 1.092 11 N HN 0.172 nan 8.380 nan 0.000 0.448 12 V N 5.076 124.939 119.914 -0.084 0.000 2.540 12 V HA 0.475 4.595 4.120 0.001 0.000 0.302 12 V C 0.770 176.781 176.094 -0.139 0.000 1.035 12 V CA -0.510 61.707 62.300 -0.139 0.000 0.873 12 V CB 1.116 32.825 31.823 -0.188 0.000 0.992 12 V HN 0.836 nan 8.190 nan 0.000 0.428 13 I N 2.866 123.348 120.570 -0.147 0.000 3.295 13 I HA 0.230 4.400 4.170 0.001 0.000 0.269 13 I C 0.086 176.151 176.117 -0.086 0.000 1.032 13 I CA 0.342 61.590 61.300 -0.087 0.000 1.577 13 I CB 1.153 39.124 38.000 -0.048 0.000 1.927 13 I HN 0.829 nan 8.210 nan 0.000 0.361 14 N N -0.523 118.103 118.700 -0.124 0.000 3.455 14 N HA 0.357 5.097 4.740 0.001 0.000 0.358 14 N C -0.707 174.607 175.510 -0.327 0.000 1.580 14 N CA -0.405 52.577 53.050 -0.113 0.000 0.692 14 N CB 0.091 38.644 38.487 0.111 0.000 1.978 14 N HN 0.032 nan 8.380 nan 0.000 0.651 15 F N -0.632 119.299 119.950 -0.031 0.000 2.668 15 F HA 0.487 5.014 4.527 0.001 0.000 0.297 15 F C 1.303 177.127 175.800 0.039 0.000 1.124 15 F CA -0.427 57.573 58.000 0.000 0.000 1.353 15 F CB 0.110 39.109 39.000 -0.002 0.000 0.992 15 F HN 0.326 nan 8.300 nan 0.000 0.524 16 K N -0.042 120.442 120.400 0.141 0.000 2.296 16 K HA 0.007 4.327 4.320 0.001 0.000 0.200 16 K C 0.954 177.610 176.600 0.094 0.000 1.048 16 K CA 1.004 57.360 56.287 0.114 0.000 0.966 16 K CB 0.056 32.604 32.500 0.079 0.000 0.754 16 K HN 0.266 nan 8.250 nan 0.000 0.466 17 T N -2.931 111.662 114.554 0.064 0.000 2.863 17 T HA 0.246 4.596 4.350 0.001 0.000 0.285 17 T C 1.213 175.951 174.700 0.064 0.000 1.009 17 T CA -1.007 61.127 62.100 0.057 0.000 0.989 17 T CB 2.015 70.898 68.868 0.025 0.000 1.004 17 T HN -0.227 nan 8.240 nan 0.000 0.455 18 V N 2.738 122.703 119.914 0.086 0.000 2.287 18 V HA -0.051 4.070 4.120 0.001 0.000 0.248 18 V C -0.341 175.799 176.094 0.077 0.000 1.053 18 V CA 1.596 63.956 62.300 0.101 0.000 1.027 18 V CB -1.573 30.309 31.823 0.099 0.000 0.646 18 V HN 0.793 nan 8.190 nan 0.000 0.447 19 P HA -0.113 nan 4.420 nan 0.000 0.222 19 P C 1.908 179.204 177.300 -0.008 0.000 1.147 19 P CA 1.864 64.989 63.100 0.042 0.000 0.790 19 P CB 0.023 31.750 31.700 0.047 0.000 0.780 20 S N -0.823 114.846 115.700 -0.051 0.000 2.439 20 S HA -0.016 4.455 4.470 0.001 0.000 0.224 20 S C 1.978 176.421 174.600 -0.262 0.000 1.029 20 S CA 0.995 59.104 58.200 -0.152 0.000 0.946 20 S CB -0.679 62.425 63.200 -0.161 0.000 0.797 20 S HN 0.048 nan 8.310 nan 0.000 0.504 21 S N 1.298 116.903 115.700 -0.159 0.000 2.371 21 S HA -0.041 4.429 4.470 0.001 0.000 0.224 21 S C 1.791 176.486 174.600 0.158 0.000 1.029 21 S CA 1.175 59.313 58.200 -0.103 0.000 0.978 21 S CB -0.481 62.893 63.200 0.290 0.000 0.833 21 S HN 0.741 nan 8.310 nan 0.000 0.466 22 E N 1.214 121.493 120.200 0.131 0.000 2.058 22 E HA -0.166 4.185 4.350 0.001 0.000 0.194 22 E C 1.790 178.375 176.600 -0.024 0.000 0.997 22 E CA 1.734 58.202 56.400 0.114 0.000 0.801 22 E CB -0.239 29.552 29.700 0.153 0.000 0.746 22 E HN 0.473 nan 8.360 nan 0.000 0.450 23 T N 1.129 115.651 114.554 -0.053 0.000 2.674 23 T HA -0.148 4.202 4.350 0.001 0.000 0.265 23 T C 1.934 176.557 174.700 -0.129 0.000 1.039 23 T CA 1.581 63.630 62.100 -0.085 0.000 1.150 23 T CB -0.287 68.519 68.868 -0.104 0.000 0.864 23 T HN 0.192 nan 8.240 nan 0.000 0.427 24 I N -0.365 120.042 120.570 -0.273 0.000 2.286 24 I HA -0.177 3.994 4.170 0.001 0.000 0.248 24 I C 2.256 178.298 176.117 -0.125 0.000 1.115 24 I CA 1.443 62.518 61.300 -0.374 0.000 1.392 24 I CB -0.445 36.995 38.000 -0.932 0.000 1.065 24 I HN 0.174 nan 8.210 nan 0.000 0.418 25 Y N 0.877 121.069 120.300 -0.179 0.000 2.128 25 Y HA -0.242 4.308 4.550 0.001 0.000 0.284 25 Y C 2.419 178.137 175.900 -0.303 0.000 1.154 25 Y CA 1.636 59.611 58.100 -0.208 0.000 1.149 25 Y CB -0.403 37.779 38.460 -0.464 0.000 0.976 25 Y HN 0.056 nan 8.280 nan 0.000 0.505 26 L N -1.548 119.553 121.223 -0.202 0.000 2.046 26 L HA -0.237 4.104 4.340 0.001 0.000 0.208 26 L C 2.350 179.227 176.870 0.012 0.000 1.077 26 L CA 1.499 56.252 54.840 -0.145 0.000 0.747 26 L CB -0.733 41.268 42.059 -0.097 0.000 0.896 26 L HN 0.275 nan 8.230 nan 0.000 0.432 27 F N 0.820 120.713 119.950 -0.094 0.000 2.161 27 F HA -0.250 4.277 4.527 0.000 0.000 0.300 27 F C 2.300 178.092 175.800 -0.014 0.000 1.089 27 F CA 1.609 59.581 58.000 -0.046 0.000 1.282 27 F CB -0.190 38.775 39.000 -0.058 0.000 1.010 27 F HN -0.125 nan 8.300 nan 0.000 0.485 28 K N 0.530 120.876 120.400 -0.089 0.000 2.001 28 K HA -0.096 4.224 4.320 0.001 0.000 0.208 28 K C 2.046 178.580 176.600 -0.109 0.000 1.048 28 K CA 1.920 58.101 56.287 -0.175 0.000 0.932 28 K CB -0.561 31.945 32.500 0.010 0.000 0.715 28 K HN 0.312 nan 8.250 nan 0.000 0.437 29 V N 0.709 120.622 119.914 -0.003 0.000 2.469 29 V HA -0.226 3.894 4.120 0.001 0.000 0.251 29 V C 2.098 178.202 176.094 0.016 0.000 1.064 29 V CA 1.555 63.901 62.300 0.076 0.000 1.066 29 V CB -0.785 31.179 31.823 0.235 0.000 0.667 29 V HN 0.241 nan 8.190 nan 0.000 0.461 30 I N 0.612 121.146 120.570 -0.059 0.000 2.286 30 I HA -0.148 4.022 4.170 0.001 0.000 0.245 30 I C 2.708 178.786 176.117 -0.066 0.000 1.104 30 I CA 1.533 62.814 61.300 -0.031 0.000 1.397 30 I CB -0.369 37.644 38.000 0.022 0.000 1.072 30 I HN 0.252 nan 8.210 nan 0.000 0.417 31 S N 0.493 116.079 115.700 -0.189 0.000 2.368 31 S HA -0.197 4.274 4.470 0.001 0.000 0.225 31 S C 1.730 176.264 174.600 -0.110 0.000 1.030 31 S CA 1.316 59.387 58.200 -0.215 0.000 0.999 31 S CB -0.317 62.618 63.200 -0.442 0.000 0.844 31 S HN 0.462 nan 8.310 nan 0.000 0.459 32 E N 0.391 120.544 120.200 -0.078 0.000 2.478 32 E HA 0.044 4.394 4.350 0.001 0.000 0.198 32 E C 1.603 178.208 176.600 0.008 0.000 1.046 32 E CA 0.322 56.709 56.400 -0.022 0.000 0.870 32 E CB -0.160 29.544 29.700 0.007 0.000 0.818 32 E HN 0.458 nan 8.360 nan 0.000 0.527 33 M N -0.775 118.833 119.600 0.013 0.000 2.595 33 M HA 0.016 4.497 4.480 0.001 0.000 0.248 33 M C 1.038 177.344 176.300 0.011 0.000 1.119 33 M CA 0.839 56.159 55.300 0.034 0.000 1.079 33 M CB 0.583 33.215 32.600 0.053 0.000 1.472 33 M HN 0.294 nan 8.290 nan 0.000 0.501 34 G N 0.363 109.159 108.800 -0.006 0.000 2.179 34 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 34 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 34 G C -0.013 174.877 174.900 -0.016 0.000 0.990 34 G CA -0.370 44.723 45.100 -0.012 0.000 0.646 34 G HN 0.364 nan 8.290 nan 0.000 0.517 35 L N 0.621 121.833 121.223 -0.019 0.000 2.399 35 L HA 0.389 4.730 4.340 0.001 0.000 0.266 35 L C 0.716 177.574 176.870 -0.021 0.000 1.114 35 L CA -0.652 54.178 54.840 -0.016 0.000 0.804 35 L CB 1.061 43.117 42.059 -0.006 0.000 1.146 35 L HN 0.225 nan 8.230 nan 0.000 0.451 36 N N 1.479 120.182 118.700 0.005 0.000 2.485 36 N HA 0.411 5.152 4.740 0.001 0.000 0.243 36 N C -1.461 174.091 175.510 0.070 0.000 0.987 36 N CA -0.381 52.686 53.050 0.028 0.000 0.940 36 N CB 1.028 39.539 38.487 0.041 0.000 1.122 36 N HN 0.276 nan 8.380 nan 0.000 0.509 37 V N 1.389 121.342 119.914 0.064 0.000 2.735 37 V HA 0.513 4.633 4.120 0.001 0.000 0.310 37 V C -0.817 175.442 176.094 0.276 0.000 1.061 37 V CA -0.986 61.395 62.300 0.135 0.000 0.913 37 V CB 2.104 33.973 31.823 0.077 0.000 1.005 37 V HN 0.501 nan 8.190 nan 0.000 0.428 38 D N 2.378 122.926 120.400 0.248 0.000 2.646 38 D HA 0.634 5.275 4.640 0.001 0.000 0.245 38 D C -0.593 175.717 176.300 0.015 0.000 1.099 38 D CA -0.198 53.922 54.000 0.201 0.000 0.849 38 D CB 2.438 43.339 40.800 0.168 0.000 1.448 38 D HN 0.461 nan 8.370 nan 0.000 0.489 39 I N 2.320 122.820 120.570 -0.116 0.000 2.396 39 I HA 0.283 4.453 4.170 0.001 0.000 0.292 39 I C -0.118 175.802 176.117 -0.329 0.000 0.999 39 I CA -0.598 60.551 61.300 -0.251 0.000 1.310 39 I CB 0.968 38.733 38.000 -0.391 0.000 1.404 39 I HN 0.105 nan 8.210 nan 0.000 0.496 40 I N 5.208 125.514 120.570 -0.440 0.000 2.389 40 I HA 0.397 4.567 4.170 0.001 0.000 0.288 40 I C 0.094 175.528 176.117 -1.138 0.000 0.999 40 I CA 0.081 60.949 61.300 -0.720 0.000 1.129 40 I CB 1.045 38.594 38.000 -0.751 0.000 1.288 40 I HN 0.554 nan 8.210 nan 0.000 0.444 41 S N 4.413 119.450 115.700 -1.105 0.000 3.081 41 S HA 0.620 5.091 4.470 0.001 0.000 0.316 41 S C 1.080 175.276 174.600 -0.672 0.000 1.089 41 S CA -0.549 57.075 58.200 -0.960 0.000 0.897 41 S CB 1.126 64.079 63.200 -0.411 0.000 1.358 41 S HN 0.554 nan 8.310 nan 0.000 0.678 42 L N 0.523 121.660 121.223 -0.143 0.000 2.027 42 L HA 0.179 4.519 4.340 0.001 0.000 0.206 42 L C 0.585 177.456 176.870 0.001 0.000 1.074 42 L CA 1.250 56.136 54.840 0.077 0.000 0.745 42 L CB -0.209 41.908 42.059 0.097 0.000 0.898 42 L HN 0.425 nan 8.230 nan 0.000 0.433 43 K N -0.911 119.451 120.400 -0.063 0.000 2.444 43 K HA 0.271 4.592 4.320 0.001 0.000 0.252 43 K C -0.844 175.700 176.600 -0.094 0.000 0.993 43 K CA -0.906 55.349 56.287 -0.055 0.000 0.847 43 K CB 1.740 34.223 32.500 -0.029 0.000 1.340 43 K HN -0.187 nan 8.250 nan 0.000 0.446 44 N N -0.509 118.147 118.700 -0.073 0.000 2.479 44 N HA 0.367 5.107 4.740 0.001 0.000 0.257 44 N C -0.478 174.983 175.510 -0.081 0.000 1.232 44 N CA 0.813 53.813 53.050 -0.083 0.000 0.920 44 N CB 0.958 39.410 38.487 -0.057 0.000 1.105 44 N HN 0.665 nan 8.380 nan 0.000 0.444 45 G N -0.683 108.057 108.800 -0.099 0.000 2.619 45 G HA2 0.189 4.149 3.960 0.001 0.000 0.305 45 G HA3 0.189 4.149 3.960 0.001 0.000 0.305 45 G C 0.446 175.262 174.900 -0.140 0.000 1.330 45 G CA -0.623 44.420 45.100 -0.095 0.000 0.789 45 G HN 0.347 nan 8.290 nan 0.000 0.487 46 V N -0.553 119.256 119.914 -0.175 0.000 2.469 46 V HA -0.129 3.991 4.120 0.001 0.000 0.251 46 V C 1.750 177.483 176.094 -0.602 0.000 1.064 46 V CA 1.852 63.928 62.300 -0.372 0.000 1.066 46 V CB -0.753 30.819 31.823 -0.418 0.000 0.667 46 V HN 0.593 nan 8.190 nan 0.000 0.461 47 Y N -0.445 119.736 120.300 -0.199 0.000 2.500 47 Y HA 0.278 4.828 4.550 0.001 0.000 0.246 47 Y C 1.122 176.752 175.900 -0.448 0.000 1.146 47 Y CA 0.123 57.996 58.100 -0.378 0.000 1.230 47 Y CB 0.445 38.604 38.460 -0.501 0.000 1.214 47 Y HN 0.316 nan 8.280 nan 0.000 0.526 48 T N -1.710 112.729 114.554 -0.193 0.000 2.908 48 T HA 0.593 4.943 4.350 0.001 0.000 0.290 48 T C -0.784 173.806 174.700 -0.183 0.000 1.034 48 T CA -0.969 60.995 62.100 -0.227 0.000 1.010 48 T CB 2.542 71.268 68.868 -0.236 0.000 1.068 48 T HN -0.090 nan 8.240 nan 0.000 0.481 49 K N 1.320 121.598 120.400 -0.203 0.000 2.203 49 K HA 0.547 4.867 4.320 0.001 0.000 0.251 49 K C -0.241 176.210 176.600 -0.248 0.000 0.944 49 K CA -0.832 55.366 56.287 -0.149 0.000 0.829 49 K CB 2.030 34.491 32.500 -0.065 0.000 1.125 49 K HN 0.673 nan 8.250 nan 0.000 0.430 50 S N 1.712 117.311 115.700 -0.169 0.000 2.528 50 S HA 0.101 4.572 4.470 0.001 0.000 0.277 50 S C 1.035 175.549 174.600 -0.142 0.000 1.297 50 S CA -0.430 57.668 58.200 -0.171 0.000 1.052 50 S CB 0.084 63.253 63.200 -0.051 0.000 0.917 50 S HN 0.470 nan 8.310 nan 0.000 0.492 51 F N 2.655 122.477 119.950 -0.213 0.000 2.147 51 F HA -0.157 4.371 4.527 0.001 0.000 0.301 51 F C 2.032 177.815 175.800 -0.028 0.000 1.084 51 F CA 1.747 59.545 58.000 -0.337 0.000 1.268 51 F CB -0.370 38.423 39.000 -0.344 0.000 1.009 51 F HN 0.643 nan 8.300 nan 0.000 0.486 52 D N -0.895 119.637 120.400 0.221 0.000 2.370 52 D HA -0.003 4.638 4.640 0.001 0.000 0.230 52 D C 0.784 177.167 176.300 0.138 0.000 1.143 52 D CA 0.292 54.403 54.000 0.185 0.000 0.834 52 D CB -0.596 40.289 40.800 0.142 0.000 0.944 52 D HN 0.390 nan 8.370 nan 0.000 0.504 53 E N -0.730 119.548 120.200 0.130 0.000 2.641 53 E HA 0.203 4.554 4.350 0.001 0.000 0.224 53 E C -0.572 176.109 176.600 0.135 0.000 0.951 53 E CA -0.069 56.392 56.400 0.102 0.000 1.102 53 E CB 1.762 31.497 29.700 0.058 0.000 1.091 53 E HN -0.000 nan 8.360 nan 0.000 0.507 54 V N 1.447 121.487 119.914 0.209 0.000 2.735 54 V HA 0.208 4.328 4.120 0.001 0.000 0.310 54 V C -1.171 175.170 176.094 0.413 0.000 1.061 54 V CA -0.963 61.518 62.300 0.301 0.000 0.913 54 V CB 2.113 34.150 31.823 0.357 0.000 1.005 54 V HN 0.050 nan 8.190 nan 0.000 0.428 55 D N 3.036 123.632 120.400 0.327 0.000 2.373 55 D HA 0.203 4.844 4.640 0.001 0.000 0.227 55 D C 0.734 177.211 176.300 0.296 0.000 1.091 55 D CA -0.248 53.907 54.000 0.259 0.000 0.840 55 D CB 1.900 42.779 40.800 0.132 0.000 1.060 55 D HN 0.216 nan 8.370 nan 0.000 0.502 56 V N 4.505 124.521 119.914 0.169 0.000 2.636 56 V HA -0.204 3.916 4.120 0.001 0.000 0.258 56 V C 1.077 177.343 176.094 0.287 0.000 1.092 56 V CA 1.691 64.029 62.300 0.064 0.000 1.110 56 V CB -0.543 30.760 31.823 -0.866 0.000 0.685 56 V HN 0.599 nan 8.190 nan 0.000 0.481 57 N N 0.159 118.979 118.700 0.201 0.000 2.449 57 N HA -0.022 4.718 4.740 0.001 0.000 0.191 57 N C 0.834 176.415 175.510 0.118 0.000 1.161 57 N CA 0.683 53.858 53.050 0.209 0.000 0.863 57 N CB 0.089 38.627 38.487 0.086 0.000 0.980 57 N HN 0.561 nan 8.380 nan 0.000 0.458 58 D N -0.609 119.809 120.400 0.029 0.000 2.323 58 D HA -0.010 4.631 4.640 0.001 0.000 0.209 58 D C -0.040 176.073 176.300 -0.312 0.000 0.973 58 D CA 0.552 54.441 54.000 -0.185 0.000 0.874 58 D CB 0.172 40.772 40.800 -0.334 0.000 0.930 58 D HN 0.216 nan 8.370 nan 0.000 0.521 59 Y N 0.811 121.196 120.300 0.143 0.000 2.320 59 Y HA 0.190 4.741 4.550 0.001 0.000 0.324 59 Y C 1.287 177.305 175.900 0.195 0.000 1.190 59 Y CA -0.630 57.548 58.100 0.131 0.000 1.215 59 Y CB 0.946 39.459 38.460 0.088 0.000 1.221 59 Y HN -0.215 nan 8.280 nan 0.000 0.486 60 D N 1.402 121.963 120.400 0.268 0.000 2.349 60 D HA 0.081 4.722 4.640 0.001 0.000 0.214 60 D C 0.025 176.499 176.300 0.290 0.000 1.063 60 D CA 0.590 54.728 54.000 0.229 0.000 0.847 60 D CB 0.436 41.305 40.800 0.114 0.000 0.933 60 D HN 0.340 nan 8.370 nan 0.000 0.513 61 R N 0.654 121.326 120.500 0.287 0.000 2.536 61 R HA 0.337 4.677 4.340 0.001 0.000 0.269 61 R C -1.597 174.739 176.300 0.059 0.000 1.113 61 R CA -0.774 55.466 56.100 0.233 0.000 0.948 61 R CB 1.814 32.148 30.300 0.056 0.000 1.237 61 R HN -0.038 nan 8.270 nan 0.000 0.441 62 L N 4.291 125.485 121.223 -0.049 0.000 2.316 62 L HA 0.575 4.915 4.340 0.001 0.000 0.280 62 L C -0.910 176.002 176.870 0.069 0.000 1.006 62 L CA -0.325 54.385 54.840 -0.216 0.000 0.836 62 L CB 0.980 42.618 42.059 -0.702 0.000 1.221 62 L HN 0.579 nan 8.230 nan 0.000 0.418 63 I N 5.481 126.100 120.570 0.081 0.000 2.377 63 I HA 0.494 4.665 4.170 0.001 0.000 0.293 63 I C -0.659 175.532 176.117 0.122 0.000 0.987 63 I CA -0.859 60.532 61.300 0.151 0.000 1.185 63 I CB 1.860 39.935 38.000 0.126 0.000 1.341 63 I HN 0.227 nan 8.210 nan 0.000 0.455 64 V N 6.928 126.935 119.914 0.155 0.000 2.487 64 V HA 0.326 4.446 4.120 0.001 0.000 0.298 64 V C -0.039 176.081 176.094 0.044 0.000 1.028 64 V CA -0.733 61.665 62.300 0.164 0.000 0.860 64 V CB 2.149 34.155 31.823 0.305 0.000 0.991 64 V HN 0.386 nan 8.190 nan 0.000 0.427 65 V N 6.063 125.998 119.914 0.035 0.000 2.498 65 V HA 0.231 4.352 4.120 0.001 0.000 0.279 65 V C 0.746 176.800 176.094 -0.068 0.000 1.048 65 V CA -0.708 61.579 62.300 -0.022 0.000 0.967 65 V CB 1.146 32.993 31.823 0.041 0.000 0.988 65 V HN 1.071 nan 8.190 nan 0.000 0.473 66 N N 3.563 122.142 118.700 -0.203 0.000 2.265 66 N HA 0.133 4.873 4.740 0.001 0.000 0.231 66 N C -0.401 175.211 175.510 0.170 0.000 1.266 66 N CA -0.229 52.803 53.050 -0.030 0.000 0.862 66 N CB 0.361 38.939 38.487 0.151 0.000 1.100 66 N HN 0.587 nan 8.380 nan 0.000 0.439 67 S N -0.676 115.185 115.700 0.268 0.000 2.586 67 S HA 0.197 4.667 4.470 0.001 0.000 0.277 67 S C -0.877 173.820 174.600 0.161 0.000 1.131 67 S CA -1.011 57.302 58.200 0.188 0.000 0.848 67 S CB 1.306 64.598 63.200 0.153 0.000 1.091 67 S HN 0.834 nan 8.310 nan 0.000 0.453 68 S N 1.005 116.763 115.700 0.097 0.000 2.645 68 S HA 0.555 5.025 4.470 0.001 0.000 0.266 68 S C 0.321 174.890 174.600 -0.052 0.000 1.258 68 S CA -0.584 57.634 58.200 0.030 0.000 0.990 68 S CB 0.160 63.370 63.200 0.016 0.000 0.967 68 S HN 0.559 nan 8.310 nan 0.000 0.556 69 I N 0.957 121.447 120.570 -0.133 0.000 3.889 69 I HA 0.261 4.432 4.170 0.001 0.000 0.332 69 I C 0.382 176.225 176.117 -0.457 0.000 1.493 69 I CA -0.303 60.831 61.300 -0.276 0.000 1.158 69 I CB -1.812 36.069 38.000 -0.198 0.000 1.117 69 I HN 0.590 nan 8.210 nan 0.000 0.411 70 N N 1.653 120.170 118.700 -0.305 0.000 2.452 70 N HA 0.026 4.767 4.740 0.001 0.000 0.266 70 N C -0.831 174.493 175.510 -0.309 0.000 1.209 70 N CA 0.248 53.122 53.050 -0.294 0.000 0.929 70 N CB 0.161 38.470 38.487 -0.297 0.000 1.063 70 N HN -0.103 nan 8.380 nan 0.000 0.472 71 F N 4.701 124.661 119.950 0.017 0.000 2.334 71 F HA 0.313 4.840 4.527 -0.000 0.000 0.365 71 F C 0.200 176.058 175.800 0.097 0.000 1.124 71 F CA -0.686 57.391 58.000 0.129 0.000 1.166 71 F CB -0.226 38.899 39.000 0.209 0.000 1.355 71 F HN 0.305 nan 8.300 nan 0.000 0.532 72 F N 1.714 121.774 119.950 0.184 0.000 2.623 72 F HA 0.274 4.802 4.527 0.002 0.000 0.383 72 F C 1.550 177.437 175.800 0.145 0.000 1.077 72 F CA 0.996 59.075 58.000 0.131 0.000 1.268 72 F CB 0.238 39.289 39.000 0.085 0.000 1.053 72 F HN 0.757 nan 8.300 nan 0.000 0.571 73 G N 1.900 110.852 108.800 0.252 0.000 2.196 73 G HA2 -0.120 3.841 3.960 0.001 0.000 0.268 73 G HA3 -0.120 3.841 3.960 0.001 0.000 0.268 73 G C 1.245 176.257 174.900 0.188 0.000 0.975 73 G CA 0.674 45.888 45.100 0.190 0.000 0.648 73 G HN 1.919 nan 8.290 nan 0.000 0.538 74 G N -0.620 108.316 108.800 0.227 0.000 2.234 74 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 74 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 74 G C 0.600 175.740 174.900 0.399 0.000 0.987 74 G CA 1.466 46.730 45.100 0.272 0.000 0.625 74 G HN 1.746 nan 8.290 nan 0.000 0.532 75 K N 0.946 121.520 120.400 0.291 0.000 2.258 75 K HA 0.461 4.781 4.320 0.001 0.000 0.264 75 K C -2.671 173.919 176.600 -0.017 0.000 1.007 75 K CA -1.646 54.705 56.287 0.107 0.000 0.941 75 K CB 0.459 32.988 32.500 0.048 0.000 0.966 75 K HN 0.067 nan 8.250 nan 0.000 0.480 76 P HA -0.091 nan 4.420 nan 0.000 0.265 76 P C -0.796 176.512 177.300 0.013 0.000 1.187 76 P CA 0.138 62.853 63.100 -0.643 0.000 0.766 76 P CB 0.315 31.459 31.700 -0.927 0.000 0.820 77 N N 3.386 122.295 118.700 0.348 0.000 2.479 77 N HA 0.119 4.860 4.740 0.001 0.000 0.261 77 N C 0.746 176.365 175.510 0.181 0.000 0.979 77 N CA -0.306 52.906 53.050 0.270 0.000 0.930 77 N CB 0.408 39.049 38.487 0.257 0.000 1.172 77 N HN 0.214 nan 8.380 nan 0.000 0.499 78 L N 2.502 123.786 121.223 0.103 0.000 2.141 78 L HA -0.074 4.266 4.340 0.001 0.000 0.209 78 L C 1.982 178.907 176.870 0.092 0.000 1.094 78 L CA 1.350 56.245 54.840 0.091 0.000 0.763 78 L CB -0.899 41.201 42.059 0.069 0.000 0.908 78 L HN 0.654 nan 8.230 nan 0.000 0.437 79 A N 0.413 123.290 122.820 0.095 0.000 1.877 79 A HA -0.217 4.103 4.320 0.001 0.000 0.216 79 A C 2.185 179.820 177.584 0.086 0.000 1.186 79 A CA 1.558 53.659 52.037 0.106 0.000 0.620 79 A CB -0.497 18.557 19.000 0.091 0.000 0.822 79 A HN 0.354 nan 8.150 nan 0.000 0.443 80 I N -0.439 120.172 120.570 0.068 0.000 2.113 80 I HA -0.259 3.911 4.170 0.001 0.000 0.238 80 I C 2.384 178.546 176.117 0.075 0.000 1.070 80 I CA 1.343 62.671 61.300 0.046 0.000 1.332 80 I CB -0.431 37.523 38.000 -0.077 0.000 1.044 80 I HN 0.268 nan 8.210 nan 0.000 0.402 81 L N -0.160 121.130 121.223 0.112 0.000 2.093 81 L HA -0.159 4.181 4.340 0.001 0.000 0.208 81 L C 2.624 179.522 176.870 0.047 0.000 1.085 81 L CA 1.052 55.941 54.840 0.082 0.000 0.755 81 L CB -0.600 41.478 42.059 0.032 0.000 0.904 81 L HN 0.159 nan 8.230 nan 0.000 0.435 82 S N 0.010 115.686 115.700 -0.040 0.000 2.368 82 S HA -0.106 4.365 4.470 0.001 0.000 0.224 82 S C 2.234 176.495 174.600 -0.565 0.000 1.029 82 S CA 1.140 59.174 58.200 -0.275 0.000 0.988 82 S CB -0.264 62.738 63.200 -0.330 0.000 0.838 82 S HN 0.485 nan 8.310 nan 0.000 0.462 83 A N 1.452 124.034 122.820 -0.396 0.000 1.898 83 A HA -0.087 4.233 4.320 0.001 0.000 0.216 83 A C 2.160 179.784 177.584 0.067 0.000 1.181 83 A CA 0.975 52.906 52.037 -0.177 0.000 0.620 83 A CB -0.443 18.616 19.000 0.099 0.000 0.819 83 A HN 0.424 nan 8.150 nan 0.000 0.442 84 Q N -0.260 119.590 119.800 0.084 0.000 2.083 84 Q HA -0.112 4.228 4.340 0.001 0.000 0.198 84 Q C 1.968 178.044 176.000 0.127 0.000 0.969 84 Q CA 1.306 57.197 55.803 0.146 0.000 0.838 84 Q CB -0.223 28.608 28.738 0.155 0.000 0.900 84 Q HN 0.648 nan 8.270 nan 0.000 0.436 85 K N 0.005 120.464 120.400 0.099 0.000 2.097 85 K HA -0.138 4.183 4.320 0.001 0.000 0.206 85 K C 1.932 178.596 176.600 0.106 0.000 1.049 85 K CA 0.954 57.305 56.287 0.106 0.000 0.933 85 K CB -0.171 32.398 32.500 0.115 0.000 0.717 85 K HN 0.037 nan 8.250 nan 0.000 0.442 86 F N 1.507 121.408 119.950 -0.081 0.000 2.075 86 F HA -0.177 4.350 4.527 0.000 0.000 0.297 86 F C 2.145 177.985 175.800 0.067 0.000 1.113 86 F CA 1.580 59.562 58.000 -0.030 0.000 1.218 86 F CB -0.177 38.741 39.000 -0.138 0.000 0.984 86 F HN -0.071 nan 8.300 nan 0.000 0.472 87 M N -0.386 119.280 119.600 0.110 0.000 2.117 87 M HA -0.162 4.319 4.480 0.001 0.000 0.262 87 M C 2.413 178.747 176.300 0.058 0.000 1.065 87 M CA 1.679 57.023 55.300 0.073 0.000 1.114 87 M CB -0.752 31.942 32.600 0.156 0.000 1.361 87 M HN 0.219 nan 8.290 nan 0.000 0.408 88 A N 1.451 124.310 122.820 0.065 0.000 1.948 88 A HA -0.229 4.091 4.320 0.001 0.000 0.220 88 A C 2.019 179.611 177.584 0.013 0.000 1.177 88 A CA 2.180 54.243 52.037 0.045 0.000 0.636 88 A CB -0.829 18.199 19.000 0.047 0.000 0.815 88 A HN 0.653 nan 8.150 nan 0.000 0.449 89 K N -2.060 118.334 120.400 -0.011 0.000 2.458 89 K HA 0.076 4.396 4.320 0.001 0.000 0.194 89 K C 0.032 176.627 176.600 -0.007 0.000 1.024 89 K CA -0.358 55.913 56.287 -0.027 0.000 1.108 89 K CB -0.191 32.286 32.500 -0.038 0.000 0.846 89 K HN 0.354 nan 8.250 nan 0.000 0.518 90 Y N 2.201 122.416 120.300 -0.142 0.000 2.304 90 Y HA 0.185 4.736 4.550 0.000 0.000 0.328 90 Y C 0.397 176.249 175.900 -0.080 0.000 1.123 90 Y CA -0.736 57.292 58.100 -0.119 0.000 1.218 90 Y CB 1.567 39.957 38.460 -0.117 0.000 1.207 90 Y HN -0.114 nan 8.280 nan 0.000 0.495 91 K N 1.975 122.096 120.400 -0.466 0.000 2.365 91 K HA 0.114 4.434 4.320 0.001 0.000 0.197 91 K C 0.311 176.607 176.600 -0.506 0.000 1.042 91 K CA 0.548 56.594 56.287 -0.401 0.000 0.987 91 K CB 0.237 32.575 32.500 -0.270 0.000 0.779 91 K HN 0.511 nan 8.250 nan 0.000 0.484 92 S N 0.359 115.484 115.700 -0.959 0.000 2.677 92 S HA 0.235 4.705 4.470 0.001 0.000 0.290 92 S C -0.203 174.240 174.600 -0.261 0.000 1.124 92 S CA -0.938 56.917 58.200 -0.575 0.000 1.017 92 S CB 0.961 63.874 63.200 -0.479 0.000 1.215 92 S HN 0.001 nan 8.310 nan 0.000 0.524 93 K N 0.664 121.006 120.400 -0.095 0.000 2.326 93 K HA 0.314 4.635 4.320 0.001 0.000 0.275 93 K C -1.132 175.390 176.600 -0.130 0.000 1.018 93 K CA 0.034 56.226 56.287 -0.158 0.000 0.962 93 K CB 0.098 32.428 32.500 -0.284 0.000 0.953 93 K HN 0.413 nan 8.250 nan 0.000 0.475 94 I N 4.677 125.061 120.570 -0.310 0.000 2.378 94 I HA 0.156 4.327 4.170 0.001 0.000 0.291 94 I C -0.984 174.844 176.117 -0.483 0.000 0.992 94 I CA -0.936 60.208 61.300 -0.261 0.000 1.154 94 I CB 1.003 38.921 38.000 -0.136 0.000 1.315 94 I HN 0.528 nan 8.210 nan 0.000 0.448 95 Y N 5.987 126.291 120.300 0.007 0.000 2.454 95 Y HA 0.227 4.778 4.550 0.001 0.000 0.345 95 Y C -0.299 175.662 175.900 0.101 0.000 0.970 95 Y CA -0.528 57.577 58.100 0.007 0.000 1.204 95 Y CB 0.199 38.631 38.460 -0.046 0.000 1.122 95 Y HN 0.397 nan 8.280 nan 0.000 0.514 96 Y N 4.578 124.891 120.300 0.022 0.000 2.383 96 Y HA 0.439 4.990 4.550 0.002 0.000 0.344 96 Y C -0.625 175.397 175.900 0.203 0.000 0.986 96 Y CA -1.115 57.047 58.100 0.104 0.000 1.175 96 Y CB 0.432 38.915 38.460 0.038 0.000 1.152 96 Y HN 0.502 nan 8.280 nan 0.000 0.511 97 L N 7.572 128.755 121.223 -0.067 0.000 2.325 97 L HA 0.155 4.495 4.340 0.001 0.000 0.284 97 L C -0.655 176.255 176.870 0.066 0.000 1.089 97 L CA -0.191 54.691 54.840 0.070 0.000 0.836 97 L CB 0.011 42.140 42.059 0.117 0.000 1.184 97 L HN 0.574 nan 8.230 nan 0.000 0.444 98 F N 3.249 123.269 119.950 0.117 0.000 2.384 98 F HA 0.211 4.739 4.527 0.001 0.000 0.359 98 F C 1.318 177.298 175.800 0.301 0.000 1.143 98 F CA -0.862 57.302 58.000 0.274 0.000 1.216 98 F CB 0.541 39.813 39.000 0.454 0.000 1.512 98 F HN 0.542 nan 8.300 nan 0.000 0.573 99 T N -0.928 113.727 114.554 0.168 0.000 3.040 99 T HA 0.124 4.474 4.350 0.001 0.000 0.252 99 T C 0.194 175.006 174.700 0.187 0.000 1.064 99 T CA 0.108 62.316 62.100 0.180 0.000 1.110 99 T CB 0.045 69.021 68.868 0.180 0.000 0.921 99 T HN 0.285 nan 8.240 nan 0.000 0.480 100 D N 0.286 120.709 120.400 0.038 0.000 2.408 100 D HA 0.389 5.029 4.640 0.001 0.000 0.243 100 D C 0.566 176.723 176.300 -0.239 0.000 1.075 100 D CA -0.910 53.111 54.000 0.034 0.000 0.832 100 D CB 1.418 42.269 40.800 0.085 0.000 1.162 100 D HN -0.023 nan 8.370 nan 0.000 0.515 101 I N 3.550 124.020 120.570 -0.167 0.000 2.800 101 I HA -0.075 4.095 4.170 0.001 0.000 0.266 101 I C 1.457 177.587 176.117 0.022 0.000 1.249 101 I CA 1.273 62.460 61.300 -0.188 0.000 1.458 101 I CB -0.082 37.837 38.000 -0.136 0.000 1.093 101 I HN 0.386 nan 8.210 nan 0.000 0.466 102 R N -0.369 120.131 120.500 0.001 0.000 2.317 102 R HA 0.267 4.607 4.340 0.001 0.000 0.208 102 R C 0.125 176.523 176.300 0.164 0.000 0.914 102 R CA 0.199 56.337 56.100 0.063 0.000 1.060 102 R CB 0.119 30.417 30.300 -0.004 0.000 1.015 102 R HN 0.301 nan 8.270 nan 0.000 0.498 103 L N 1.268 122.672 121.223 0.300 0.000 2.839 103 L HA 0.371 4.711 4.340 0.001 0.000 0.259 103 L C -2.477 174.798 176.870 0.674 0.000 1.369 103 L CA -1.950 53.120 54.840 0.384 0.000 0.845 103 L CB 0.817 43.060 42.059 0.306 0.000 1.181 103 L HN -0.257 nan 8.230 nan 0.000 0.529 104 P HA -0.095 nan 4.420 nan 0.000 0.269 104 P C -0.225 177.166 177.300 0.152 0.000 1.217 104 P CA -0.056 63.108 63.100 0.108 0.000 0.783 104 P CB 0.412 31.883 31.700 -0.382 0.000 0.898 105 F N 1.939 121.825 119.950 -0.107 0.000 2.563 105 F HA 0.347 4.874 4.527 0.000 0.000 0.363 105 F C 0.320 176.051 175.800 -0.115 0.000 1.123 105 F CA 0.762 58.476 58.000 -0.477 0.000 1.307 105 F CB 0.292 38.700 39.000 -0.987 0.000 1.115 105 F HN 0.269 nan 8.300 nan 0.000 0.592 106 S N 4.439 119.297 115.700 -1.403 0.000 2.537 106 S HA 0.365 4.835 4.470 0.001 0.000 0.271 106 S C -1.523 172.474 174.600 -1.005 0.000 1.148 106 S CA -0.912 56.749 58.200 -0.898 0.000 0.868 106 S CB 1.536 64.515 63.200 -0.367 0.000 1.115 106 S HN 0.804 nan 8.310 nan 0.000 0.461 107 Q N 1.637 121.130 119.800 -0.513 0.000 2.279 107 Q HA 0.487 4.827 4.340 0.001 0.000 0.256 107 Q C 1.081 177.059 176.000 -0.038 0.000 0.937 107 Q CA 0.345 56.052 55.803 -0.160 0.000 0.933 107 Q CB 1.492 30.255 28.738 0.041 0.000 1.189 107 Q HN 0.843 nan 8.270 nan 0.000 0.417 108 S N 4.188 119.926 115.700 0.062 0.000 2.458 108 S HA -0.080 4.391 4.470 0.001 0.000 0.223 108 S C 1.465 176.180 174.600 0.190 0.000 1.019 108 S CA -0.039 58.243 58.200 0.137 0.000 0.937 108 S CB -0.538 62.780 63.200 0.196 0.000 0.788 108 S HN 0.851 nan 8.310 nan 0.000 0.511 109 W N 3.257 124.583 121.300 0.044 0.000 2.304 109 W HA -0.135 4.526 4.660 0.000 0.000 0.315 109 W C -1.648 174.870 176.519 -0.001 0.000 1.233 109 W CA 1.885 59.244 57.345 0.024 0.000 1.261 109 W CB -1.471 28.010 29.460 0.035 0.000 1.150 109 W HN 0.314 nan 8.180 nan 0.000 0.494 110 P HA -0.224 nan 4.420 nan 0.000 0.215 110 P C 1.527 178.631 177.300 -0.326 0.000 1.157 110 P CA 2.324 65.250 63.100 -0.289 0.000 0.874 110 P CB -0.336 31.306 31.700 -0.097 0.000 0.790 111 N N -0.613 117.982 118.700 -0.175 0.000 2.004 111 N HA -0.131 4.610 4.740 0.001 0.000 0.196 111 N C 1.780 177.078 175.510 -0.353 0.000 1.064 111 N CA 1.723 54.699 53.050 -0.123 0.000 0.855 111 N CB -1.081 37.519 38.487 0.188 0.000 1.056 111 N HN -0.118 nan 8.380 nan 0.000 0.423 112 V N 2.469 122.149 119.914 -0.391 0.000 2.250 112 V HA -0.307 3.813 4.120 0.001 0.000 0.253 112 V C 2.541 178.154 176.094 -0.801 0.000 1.065 112 V CA 1.995 63.880 62.300 -0.691 0.000 1.039 112 V CB -0.786 30.821 31.823 -0.360 0.000 0.647 112 V HN 0.482 nan 8.190 nan 0.000 0.446 113 K N 0.067 119.833 120.400 -1.056 0.000 2.189 113 K HA -0.287 4.033 4.320 0.001 0.000 0.207 113 K C 1.636 177.865 176.600 -0.618 0.000 1.046 113 K CA 2.256 57.828 56.287 -1.192 0.000 0.928 113 K CB -0.242 31.347 32.500 -1.517 0.000 0.720 113 K HN 0.546 nan 8.250 nan 0.000 0.458 114 N N 0.296 118.679 118.700 -0.528 0.000 2.254 114 N HA 0.010 4.751 4.740 0.001 0.000 0.190 114 N C -0.115 175.162 175.510 -0.389 0.000 1.107 114 N CA 0.043 52.870 53.050 -0.371 0.000 0.869 114 N CB 0.355 38.679 38.487 -0.273 0.000 0.983 114 N HN 0.102 nan 8.380 nan 0.000 0.487 115 R N 1.370 121.512 120.500 -0.597 0.000 2.679 115 R HA 0.143 4.483 4.340 0.001 0.000 0.269 115 R C -1.259 174.697 176.300 -0.574 0.000 1.076 115 R CA -1.208 54.455 56.100 -0.728 0.000 1.160 115 R CB -0.450 28.956 30.300 -1.491 0.000 1.054 115 R HN 0.027 nan 8.270 nan 0.000 0.507 116 P HA -0.100 nan 4.420 nan 0.000 0.221 116 P C 0.629 177.977 177.300 0.081 0.000 1.150 116 P CA 1.292 64.331 63.100 -0.103 0.000 0.800 116 P CB 0.010 31.719 31.700 0.014 0.000 0.787 117 W N -1.282 120.091 121.300 0.122 0.000 3.305 117 W HA 0.638 5.299 4.660 0.002 0.000 0.392 117 W C 0.951 177.510 176.519 0.067 0.000 1.121 117 W CA -0.117 57.340 57.345 0.187 0.000 1.909 117 W CB -1.272 28.231 29.460 0.070 0.000 1.065 117 W HN -0.132 nan 8.180 nan 0.000 0.714 118 A N 2.307 125.108 122.820 -0.032 0.000 1.917 118 A HA -0.321 3.999 4.320 0.001 0.000 0.219 118 A C 1.834 179.544 177.584 0.209 0.000 1.182 118 A CA 2.180 54.194 52.037 -0.039 0.000 0.633 118 A CB -1.587 17.320 19.000 -0.155 0.000 0.819 118 A HN 0.547 nan 8.150 nan 0.000 0.448 119 Y N -1.105 119.293 120.300 0.163 0.000 2.348 119 Y HA -0.150 4.400 4.550 0.000 0.000 0.285 119 Y C 1.518 177.506 175.900 0.146 0.000 1.173 119 Y CA 0.937 59.127 58.100 0.151 0.000 1.263 119 Y CB -0.665 37.854 38.460 0.098 0.000 0.974 119 Y HN 0.160 nan 8.280 nan 0.000 0.547 120 L N -0.646 120.187 121.223 -0.649 0.000 2.551 120 L HA 0.061 4.401 4.340 0.001 0.000 0.228 120 L C -0.539 175.966 176.870 -0.608 0.000 1.153 120 L CA 0.916 55.361 54.840 -0.659 0.000 0.851 120 L CB -1.218 40.495 42.059 -0.577 0.000 0.959 120 L HN 0.367 nan 8.230 nan 0.000 0.451 121 Y N -1.601 118.741 120.300 0.069 0.000 2.705 121 Y HA 0.484 5.035 4.550 0.001 0.000 0.332 121 Y C 0.577 176.578 175.900 0.168 0.000 1.157 121 Y CA -1.112 57.079 58.100 0.153 0.000 1.091 121 Y CB 1.420 40.052 38.460 0.287 0.000 1.301 121 Y HN -0.144 nan 8.280 nan 0.000 0.488 122 T N -3.569 111.112 114.554 0.212 0.000 2.883 122 T HA 0.287 4.638 4.350 0.001 0.000 0.301 122 T C 0.349 174.628 174.700 -0.703 0.000 1.158 122 T CA -0.743 61.282 62.100 -0.125 0.000 1.007 122 T CB 2.004 70.809 68.868 -0.105 0.000 1.186 122 T HN 0.803 nan 8.240 nan 0.000 0.499 123 E N 0.283 119.683 120.200 -1.333 0.000 2.051 123 E HA -0.201 4.149 4.350 0.001 0.000 0.192 123 E C 1.700 177.859 176.600 -0.734 0.000 0.991 123 E CA 1.173 56.496 56.400 -1.794 0.000 0.799 123 E CB -0.045 28.793 29.700 -1.438 0.000 0.748 123 E HN 0.746 nan 8.360 nan 0.000 0.449 124 E N 0.623 120.565 120.200 -0.430 0.000 2.114 124 E HA -0.277 4.073 4.350 0.001 0.000 0.199 124 E C 1.959 178.472 176.600 -0.144 0.000 1.008 124 E CA 1.652 57.920 56.400 -0.219 0.000 0.810 124 E CB -0.121 29.492 29.700 -0.146 0.000 0.739 124 E HN 0.437 nan 8.360 nan 0.000 0.456 125 E N -0.187 119.941 120.200 -0.121 0.000 2.274 125 E HA -0.138 4.212 4.350 0.001 0.000 0.194 125 E C 1.779 178.404 176.600 0.041 0.000 0.996 125 E CA 0.658 57.052 56.400 -0.011 0.000 0.840 125 E CB 0.142 29.868 29.700 0.044 0.000 0.772 125 E HN 0.251 nan 8.360 nan 0.000 0.491 126 L N 0.466 121.693 121.223 0.007 0.000 2.920 126 L HA 0.260 4.601 4.340 0.001 0.000 0.257 126 L C 0.138 177.070 176.870 0.103 0.000 1.150 126 L CA -0.477 54.425 54.840 0.103 0.000 0.959 126 L CB 0.875 43.069 42.059 0.225 0.000 1.321 126 L HN 0.088 nan 8.230 nan 0.000 0.555 127 L N 1.833 123.053 121.223 -0.005 0.000 2.325 127 L HA 0.315 4.655 4.340 0.001 0.000 0.284 127 L C -0.245 176.663 176.870 0.063 0.000 1.089 127 L CA -0.180 54.686 54.840 0.043 0.000 0.836 127 L CB 0.449 42.468 42.059 -0.066 0.000 1.184 127 L HN -0.068 nan 8.230 nan 0.000 0.444 128 I N 5.857 126.509 120.570 0.137 0.000 2.406 128 I HA 0.087 4.258 4.170 0.001 0.000 0.293 128 I C 1.097 177.238 176.117 0.042 0.000 1.101 128 I CA 0.626 61.985 61.300 0.098 0.000 1.334 128 I CB 0.476 38.562 38.000 0.143 0.000 1.421 128 I HN 0.604 nan 8.210 nan 0.000 0.513 129 K N 2.355 122.754 120.400 -0.002 0.000 2.356 129 K HA 0.181 4.502 4.320 0.001 0.000 0.195 129 K C 0.783 177.344 176.600 -0.063 0.000 1.037 129 K CA 0.077 56.347 56.287 -0.027 0.000 1.014 129 K CB 0.225 32.705 32.500 -0.032 0.000 0.815 129 K HN 0.518 nan 8.250 nan 0.000 0.507 130 S N 2.713 118.368 115.700 -0.075 0.000 2.573 130 S HA 0.076 4.546 4.470 0.001 0.000 0.277 130 S C -2.292 172.215 174.600 -0.155 0.000 1.346 130 S CA -0.913 57.224 58.200 -0.106 0.000 1.034 130 S CB 0.423 63.583 63.200 -0.068 0.000 0.879 130 S HN 0.101 nan 8.310 nan 0.000 0.528 131 P HA 0.318 nan 4.420 nan 0.000 0.280 131 P C -0.911 176.220 177.300 -0.282 0.000 1.244 131 P CA -0.149 62.830 63.100 -0.202 0.000 0.784 131 P CB 0.429 32.028 31.700 -0.168 0.000 0.913 132 I N 2.737 123.097 120.570 -0.350 0.000 2.460 132 I HA 0.336 4.507 4.170 0.001 0.000 0.298 132 I C 0.616 176.466 176.117 -0.444 0.000 0.989 132 I CA -0.813 60.222 61.300 -0.441 0.000 1.173 132 I CB 1.627 39.263 38.000 -0.606 0.000 1.338 132 I HN 0.183 nan 8.210 nan 0.000 0.456 133 K N 5.657 125.786 120.400 -0.451 0.000 2.449 133 K HA 0.423 4.743 4.320 0.001 0.000 0.257 133 K C -1.449 174.986 176.600 -0.275 0.000 0.989 133 K CA -0.421 55.633 56.287 -0.389 0.000 0.916 133 K CB 1.186 33.446 32.500 -0.399 0.000 1.136 133 K HN 0.340 nan 8.250 nan 0.000 0.439 134 V N 6.520 126.177 119.914 -0.428 0.000 2.488 134 V HA 0.332 4.452 4.120 0.001 0.000 0.277 134 V C 0.110 176.198 176.094 -0.010 0.000 1.046 134 V CA -0.384 61.765 62.300 -0.252 0.000 0.986 134 V CB 0.683 32.126 31.823 -0.633 0.000 0.989 134 V HN 0.696 nan 8.190 nan 0.000 0.475 135 I N 4.557 125.234 120.570 0.179 0.000 2.354 135 I HA 0.295 4.466 4.170 0.001 0.000 0.286 135 I C 0.282 176.604 176.117 0.340 0.000 1.007 135 I CA -0.026 61.412 61.300 0.230 0.000 1.167 135 I CB 1.637 39.764 38.000 0.212 0.000 1.320 135 I HN 0.557 nan 8.210 nan 0.000 0.458 136 S N 4.782 120.695 115.700 0.355 0.000 2.475 136 S HA 0.121 4.591 4.470 0.001 0.000 0.281 136 S C 0.787 175.503 174.600 0.194 0.000 1.198 136 S CA -0.352 58.075 58.200 0.378 0.000 1.063 136 S CB 1.270 64.713 63.200 0.405 0.000 0.972 136 S HN 0.734 nan 8.310 nan 0.000 0.486 137 Q N 3.675 123.461 119.800 -0.023 0.000 2.369 137 Q HA 0.116 4.456 4.340 0.001 0.000 0.206 137 Q C 0.813 176.576 176.000 -0.395 0.000 0.963 137 Q CA 0.613 56.314 55.803 -0.171 0.000 0.894 137 Q CB -0.158 28.492 28.738 -0.148 0.000 0.965 137 Q HN 0.813 nan 8.270 nan 0.000 0.475 138 G N 0.324 108.638 108.800 -0.810 0.000 2.367 138 G HA2 0.262 4.222 3.960 0.001 0.000 0.314 138 G HA3 0.262 4.222 3.960 0.001 0.000 0.314 138 G C 0.023 174.837 174.900 -0.144 0.000 1.130 138 G CA -0.638 44.051 45.100 -0.684 0.000 0.864 138 G HN 0.379 nan 8.290 nan 0.000 0.486 139 I N 1.054 121.450 120.570 -0.290 0.000 3.001 139 I HA -0.008 4.162 4.170 0.001 0.000 0.268 139 I C 0.563 176.544 176.117 -0.227 0.000 1.267 139 I CA 0.133 61.087 61.300 -0.577 0.000 1.472 139 I CB 0.154 37.722 38.000 -0.720 0.000 1.089 139 I HN 0.285 nan 8.210 nan 0.000 0.468 140 N N 1.315 119.977 118.700 -0.064 0.000 2.527 140 N HA 0.154 4.894 4.740 0.001 0.000 0.236 140 N C 0.550 176.101 175.510 0.068 0.000 0.999 140 N CA -0.089 52.967 53.050 0.011 0.000 0.935 140 N CB 1.023 39.538 38.487 0.047 0.000 1.132 140 N HN 0.243 nan 8.380 nan 0.000 0.511 141 L N 1.467 122.714 121.223 0.040 0.000 2.552 141 L HA 0.009 4.349 4.340 0.001 0.000 0.227 141 L C 0.869 177.678 176.870 -0.102 0.000 1.146 141 L CA 0.395 55.246 54.840 0.018 0.000 0.858 141 L CB 0.053 42.139 42.059 0.046 0.000 0.969 141 L HN 0.348 nan 8.230 nan 0.000 0.451 142 D N 0.312 120.685 120.400 -0.044 0.000 2.183 142 D HA -0.046 4.594 4.640 0.001 0.000 0.205 142 D C 2.269 178.565 176.300 -0.007 0.000 0.962 142 D CA 1.015 54.980 54.000 -0.057 0.000 0.849 142 D CB 0.271 41.058 40.800 -0.022 0.000 0.978 142 D HN 0.261 nan 8.370 nan 0.000 0.488 143 I N 1.059 121.673 120.570 0.074 0.000 2.233 143 I HA -0.188 3.982 4.170 0.001 0.000 0.243 143 I C 2.391 178.652 176.117 0.240 0.000 1.093 143 I CA 0.805 62.203 61.300 0.163 0.000 1.380 143 I CB -0.041 38.093 38.000 0.225 0.000 1.067 143 I HN -0.099 nan 8.210 nan 0.000 0.413 144 A N 0.404 123.384 122.820 0.265 0.000 1.865 144 A HA -0.250 4.071 4.320 0.001 0.000 0.217 144 A C 2.358 180.012 177.584 0.116 0.000 1.191 144 A CA 1.668 53.925 52.037 0.366 0.000 0.623 144 A CB -0.514 18.721 19.000 0.391 0.000 0.826 144 A HN 0.170 nan 8.150 nan 0.000 0.444 145 K N 0.010 120.177 120.400 -0.388 0.000 2.097 145 K HA -0.078 4.242 4.320 0.001 0.000 0.206 145 K C 2.170 178.676 176.600 -0.156 0.000 1.049 145 K CA 1.510 57.355 56.287 -0.738 0.000 0.933 145 K CB -0.650 31.372 32.500 -0.796 0.000 0.717 145 K HN 0.394 nan 8.250 nan 0.000 0.442 146 A N 0.820 123.609 122.820 -0.053 0.000 1.902 146 A HA -0.084 4.236 4.320 0.001 0.000 0.217 146 A C 2.338 179.949 177.584 0.046 0.000 1.181 146 A CA 2.050 54.094 52.037 0.012 0.000 0.623 146 A CB -0.627 18.390 19.000 0.029 0.000 0.818 146 A HN 0.365 nan 8.150 nan 0.000 0.443 147 A N -0.964 121.903 122.820 0.078 0.000 2.019 147 A HA -0.120 4.200 4.320 0.001 0.000 0.219 147 A C 1.347 178.825 177.584 -0.176 0.000 1.164 147 A CA 1.572 53.610 52.037 0.002 0.000 0.644 147 A CB -0.662 18.391 19.000 0.089 0.000 0.805 147 A HN 0.665 nan 8.150 nan 0.000 0.449 148 H N -1.544 117.561 119.070 0.059 0.000 2.539 148 H HA 0.298 4.854 4.556 0.000 0.000 0.293 148 H C 1.258 176.642 175.328 0.093 0.000 1.156 148 H CA -0.033 56.071 56.048 0.093 0.000 1.012 148 H CB 0.531 30.415 29.762 0.203 0.000 1.600 148 H HN 0.296 nan 8.280 nan 0.000 0.538 149 K N 1.810 122.275 120.400 0.108 0.000 1.985 149 K HA -0.174 4.146 4.320 0.001 0.000 0.210 149 K C 2.021 178.670 176.600 0.082 0.000 1.047 149 K CA 1.722 58.057 56.287 0.080 0.000 0.932 149 K CB 0.115 32.639 32.500 0.041 0.000 0.716 149 K HN 0.425 nan 8.250 nan 0.000 0.439 150 K N 0.175 120.609 120.400 0.057 0.000 2.360 150 K HA -0.064 4.256 4.320 0.001 0.000 0.201 150 K C -0.012 176.634 176.600 0.076 0.000 1.046 150 K CA 1.092 57.407 56.287 0.048 0.000 0.940 150 K CB -0.346 32.163 32.500 0.015 0.000 0.748 150 K HN 0.068 nan 8.250 nan 0.000 0.465 151 V N 0.858 120.847 119.914 0.125 0.000 2.394 151 V HA 0.247 4.367 4.120 0.001 0.000 0.282 151 V C -0.172 176.012 176.094 0.149 0.000 1.031 151 V CA -0.730 61.675 62.300 0.175 0.000 0.881 151 V CB 1.486 33.496 31.823 0.311 0.000 0.982 151 V HN 0.321 nan 8.190 nan 0.000 0.451 152 D N 3.204 123.670 120.400 0.111 0.000 2.277 152 D HA -0.089 4.552 4.640 0.001 0.000 0.209 152 D C 1.338 177.656 176.300 0.029 0.000 0.970 152 D CA 0.849 54.891 54.000 0.070 0.000 0.874 152 D CB -0.282 40.552 40.800 0.056 0.000 0.982 152 D HN 0.575 nan 8.370 nan 0.000 0.504 153 N N 1.296 120.002 118.700 0.011 0.000 2.609 153 N HA -0.084 4.657 4.740 0.001 0.000 0.190 153 N C 0.121 175.543 175.510 -0.147 0.000 1.157 153 N CA 0.258 53.268 53.050 -0.067 0.000 0.918 153 N CB -0.228 38.207 38.487 -0.088 0.000 0.978 153 N HN 0.174 nan 8.380 nan 0.000 0.448 154 V N 3.087 122.928 119.914 -0.121 0.000 2.162 154 V HA 0.113 4.233 4.120 0.001 0.000 0.255 154 V C 1.754 177.726 176.094 -0.203 0.000 1.304 154 V CA -0.483 61.668 62.300 -0.248 0.000 1.198 154 V CB -0.558 31.105 31.823 -0.267 0.000 1.333 154 V HN 0.300 nan 8.190 nan 0.000 0.493 155 I N -0.700 119.753 120.570 -0.194 0.000 3.111 155 I HA 0.268 4.438 4.170 0.001 0.000 0.272 155 I C 0.525 176.572 176.117 -0.118 0.000 1.268 155 I CA 0.699 61.936 61.300 -0.106 0.000 1.467 155 I CB 0.167 38.117 38.000 -0.083 0.000 1.087 155 I HN 0.427 nan 8.210 nan 0.000 0.467 156 E N 0.686 120.704 120.200 -0.304 0.000 2.293 156 E HA 0.611 4.962 4.350 0.001 0.000 0.270 156 E C -1.650 174.637 176.600 -0.522 0.000 0.879 156 E CA -0.628 55.627 56.400 -0.242 0.000 0.756 156 E CB 2.459 32.055 29.700 -0.173 0.000 1.208 156 E HN 0.038 nan 8.360 nan 0.000 0.428 157 F N 1.332 121.273 119.950 -0.014 0.000 2.529 157 F HA 0.404 4.931 4.527 0.001 0.000 0.320 157 F C -0.018 175.820 175.800 0.063 0.000 1.118 157 F CA -0.573 57.434 58.000 0.013 0.000 0.915 157 F CB 2.096 41.108 39.000 0.020 0.000 1.161 157 F HN 0.343 nan 8.300 nan 0.000 0.445 158 E N 2.099 122.437 120.200 0.231 0.000 2.356 158 E HA 0.287 4.638 4.350 0.001 0.000 0.275 158 E C -2.004 174.767 176.600 0.285 0.000 0.904 158 E CA -0.907 55.626 56.400 0.222 0.000 0.757 158 E CB 2.201 31.980 29.700 0.132 0.000 1.232 158 E HN 0.553 nan 8.360 nan 0.000 0.442 159 Y N 4.334 124.737 120.300 0.171 0.000 2.323 159 Y HA 0.607 5.157 4.550 0.001 0.000 0.331 159 Y C -1.820 174.221 175.900 0.235 0.000 1.092 159 Y CA -0.781 57.415 58.100 0.160 0.000 1.150 159 Y CB 0.766 39.284 38.460 0.097 0.000 1.200 159 Y HN 0.476 nan 8.280 nan 0.000 0.472 160 F N 8.744 128.255 119.950 -0.731 0.000 2.639 160 F HA 0.418 4.945 4.527 0.000 0.000 0.326 160 F C -2.774 172.741 175.800 -0.476 0.000 1.150 160 F CA -2.439 55.165 58.000 -0.660 0.000 1.057 160 F CB 2.121 40.983 39.000 -0.230 0.000 1.300 160 F HN 0.400 nan 8.300 nan 0.000 0.486 161 P HA 0.168 nan 4.420 nan 0.000 0.235 161 P C 1.278 178.456 177.300 -0.203 0.000 1.765 161 P CA 0.337 63.179 63.100 -0.429 0.000 1.034 161 P CB -0.275 31.303 31.700 -0.204 0.000 1.984 162 I N 1.524 122.096 120.570 0.005 0.000 2.185 162 I HA -0.281 3.889 4.170 0.001 0.000 0.246 162 I C 2.358 178.659 176.117 0.306 0.000 1.088 162 I CA 1.697 63.203 61.300 0.345 0.000 1.347 162 I CB -0.771 37.440 38.000 0.351 0.000 1.041 162 I HN 0.237 nan 8.210 nan 0.000 0.415 163 E N 1.971 122.207 120.200 0.059 0.000 2.510 163 E HA -0.234 4.116 4.350 0.001 0.000 0.202 163 E C 1.473 177.779 176.600 -0.490 0.000 1.072 163 E CA 1.010 57.237 56.400 -0.289 0.000 0.883 163 E CB -0.471 29.192 29.700 -0.062 0.000 0.818 163 E HN 0.642 nan 8.360 nan 0.000 0.548 164 Q N 0.113 119.695 119.800 -0.363 0.000 2.482 164 Q HA -0.057 4.284 4.340 0.001 0.000 0.209 164 Q C 1.419 176.842 176.000 -0.962 0.000 0.961 164 Q CA 0.610 55.823 55.803 -0.982 0.000 0.945 164 Q CB -0.411 27.690 28.738 -1.061 0.000 1.012 164 Q HN 0.539 nan 8.270 nan 0.000 0.515 165 Y N 0.274 120.387 120.300 -0.311 0.000 2.102 165 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 165 Y C 1.885 177.599 175.900 -0.310 0.000 1.178 165 Y CA 0.949 58.939 58.100 -0.184 0.000 1.146 165 Y CB -0.795 37.758 38.460 0.156 0.000 0.968 165 Y HN -0.165 nan 8.280 nan 0.000 0.504 166 K N 1.005 121.297 120.400 -0.181 0.000 2.034 166 K HA -0.211 4.110 4.320 0.001 0.000 0.214 166 K C 2.066 178.473 176.600 -0.322 0.000 1.051 166 K CA 2.731 58.944 56.287 -0.123 0.000 0.931 166 K CB -0.619 31.744 32.500 -0.227 0.000 0.715 166 K HN 0.723 nan 8.250 nan 0.000 0.446 167 I N -2.236 117.823 120.570 -0.852 0.000 3.001 167 I HA -0.119 4.051 4.170 0.001 0.000 0.268 167 I C 1.432 176.805 176.117 -1.240 0.000 1.267 167 I CA 1.194 61.677 61.300 -1.362 0.000 1.472 167 I CB -0.195 36.859 38.000 -1.577 0.000 1.089 167 I HN 0.091 nan 8.210 nan 0.000 0.468 168 H N 0.478 119.132 119.070 -0.694 0.000 2.595 168 H HA 0.349 4.906 4.556 0.000 0.000 0.265 168 H C 0.966 176.167 175.328 -0.211 0.000 0.953 168 H CA -0.121 55.616 56.048 -0.519 0.000 1.197 168 H CB -0.002 29.306 29.762 -0.758 0.000 1.438 168 H HN 0.267 nan 8.280 nan 0.000 0.531 169 M N 1.325 120.924 119.600 -0.001 0.000 2.248 169 M HA -0.086 4.394 4.480 0.001 0.000 0.343 169 M C 1.153 177.511 176.300 0.098 0.000 1.243 169 M CA 0.428 55.791 55.300 0.104 0.000 1.025 169 M CB -0.144 32.574 32.600 0.197 0.000 1.759 169 M HN 0.231 nan 8.290 nan 0.000 0.452 170 N N 1.403 120.151 118.700 0.080 0.000 2.364 170 N HA -0.185 4.555 4.740 0.001 0.000 0.183 170 N C 0.455 176.014 175.510 0.081 0.000 1.022 170 N CA 1.121 54.213 53.050 0.070 0.000 0.883 170 N CB 0.001 38.515 38.487 0.044 0.000 0.965 170 N HN 0.657 nan 8.380 nan 0.000 0.438 171 D N -0.356 120.097 120.400 0.088 0.000 2.328 171 D HA -0.081 4.559 4.640 0.001 0.000 0.226 171 D C 0.047 176.392 176.300 0.076 0.000 1.066 171 D CA -0.380 53.656 54.000 0.059 0.000 0.861 171 D CB -0.524 40.292 40.800 0.028 0.000 0.912 171 D HN 0.143 nan 8.370 nan 0.000 0.521 172 F N 2.583 122.520 119.950 -0.022 0.000 2.572 172 F HA 0.180 4.707 4.527 0.001 0.000 0.370 172 F C 0.245 176.013 175.800 -0.054 0.000 1.103 172 F CA 0.153 58.129 58.000 -0.041 0.000 1.286 172 F CB 0.506 39.461 39.000 -0.075 0.000 1.105 172 F HN 0.085 nan 8.300 nan 0.000 0.583 173 Q N 5.413 124.585 119.800 -1.047 0.000 2.435 173 Q HA 0.493 4.833 4.340 0.001 0.000 0.282 173 Q C -1.910 173.480 176.000 -1.017 0.000 1.020 173 Q CA -1.170 54.150 55.803 -0.804 0.000 0.820 173 Q CB 1.841 30.356 28.738 -0.372 0.000 1.436 173 Q HN 0.684 nan 8.270 nan 0.000 0.395 174 L N 1.519 122.342 121.223 -0.666 0.000 2.397 174 L HA 0.312 4.652 4.340 0.001 0.000 0.271 174 L C 0.220 176.877 176.870 -0.355 0.000 1.148 174 L CA -0.432 54.098 54.840 -0.516 0.000 0.825 174 L CB 1.318 43.049 42.059 -0.547 0.000 1.117 174 L HN 0.685 nan 8.230 nan 0.000 0.456 175 S N 1.364 116.919 115.700 -0.241 0.000 2.568 175 S HA 0.127 4.597 4.470 0.001 0.000 0.282 175 S C 0.089 174.627 174.600 -0.104 0.000 1.338 175 S CA -0.443 57.675 58.200 -0.136 0.000 1.045 175 S CB 0.683 63.848 63.200 -0.059 0.000 0.873 175 S HN 0.317 nan 8.310 nan 0.000 0.516 176 K N 2.446 122.797 120.400 -0.081 0.000 2.090 176 K HA 0.399 4.720 4.320 0.001 0.000 0.250 176 K C -2.651 173.937 176.600 -0.020 0.000 1.004 176 K CA -2.017 54.237 56.287 -0.054 0.000 0.919 176 K CB -0.136 32.328 32.500 -0.059 0.000 1.045 176 K HN 0.213 nan 8.250 nan 0.000 0.471 177 P HA -0.024 nan 4.420 nan 0.000 0.261 177 P C -0.742 176.548 177.300 -0.016 0.000 1.203 177 P CA 0.123 63.223 63.100 -0.001 0.000 0.767 177 P CB 0.377 32.077 31.700 -0.000 0.000 0.785 178 T N 1.375 115.918 114.554 -0.019 0.000 2.940 178 T HA 0.349 4.700 4.350 0.001 0.000 0.288 178 T C -0.220 174.462 174.700 -0.029 0.000 1.033 178 T CA -1.141 60.942 62.100 -0.028 0.000 1.033 178 T CB 1.068 69.914 68.868 -0.036 0.000 1.079 178 T HN 0.085 nan 8.240 nan 0.000 0.496 179 K N 2.249 122.631 120.400 -0.031 0.000 2.379 179 K HA 0.123 4.443 4.320 0.001 0.000 0.284 179 K C -0.172 176.408 176.600 -0.034 0.000 1.044 179 K CA -0.475 55.794 56.287 -0.031 0.000 0.974 179 K CB 0.395 32.877 32.500 -0.030 0.000 0.962 179 K HN 0.471 nan 8.250 nan 0.000 0.474 180 K N 2.561 122.941 120.400 -0.032 0.000 2.298 180 K HA 0.051 4.371 4.320 0.001 0.000 0.280 180 K C 0.924 177.503 176.600 -0.034 0.000 1.032 180 K CA 0.050 56.316 56.287 -0.034 0.000 0.958 180 K CB 1.181 33.661 32.500 -0.033 0.000 0.978 180 K HN 0.786 nan 8.250 nan 0.000 0.472 181 T N -1.164 113.368 114.554 -0.037 0.000 3.080 181 T HA 0.318 4.668 4.350 0.001 0.000 0.280 181 T C 0.450 175.128 174.700 -0.036 0.000 0.926 181 T CA -0.273 61.806 62.100 -0.035 0.000 0.883 181 T CB 0.112 68.957 68.868 -0.039 0.000 1.194 181 T HN 0.307 nan 8.240 nan 0.000 0.541 182 L N 0.679 121.879 121.223 -0.038 0.000 2.376 182 L HA 0.590 4.930 4.340 0.001 0.000 0.258 182 L C -0.009 176.839 176.870 -0.035 0.000 1.013 182 L CA -1.024 53.794 54.840 -0.037 0.000 0.822 182 L CB 2.343 44.379 42.059 -0.038 0.000 1.388 182 L HN -0.164 nan 8.230 nan 0.000 0.413 183 D N -0.032 120.347 120.400 -0.035 0.000 2.290 183 D HA 0.146 4.786 4.640 0.001 0.000 0.224 183 D C -0.078 176.199 176.300 -0.038 0.000 0.967 183 D CA 1.236 55.216 54.000 -0.034 0.000 0.893 183 D CB 0.865 41.647 40.800 -0.030 0.000 1.037 183 D HN 0.068 nan 8.370 nan 0.000 0.477 184 V N 1.122 121.013 119.914 -0.038 0.000 2.789 184 V HA 0.461 4.582 4.120 0.001 0.000 0.311 184 V C -0.582 175.495 176.094 -0.028 0.000 1.073 184 V CA -0.820 61.456 62.300 -0.040 0.000 0.921 184 V CB 3.089 34.886 31.823 -0.044 0.000 1.009 184 V HN -0.021 nan 8.190 nan 0.000 0.426 185 I N 3.309 123.875 120.570 -0.007 0.000 2.934 185 I HA 0.729 4.900 4.170 0.001 0.000 0.306 185 I C -2.134 174.020 176.117 0.061 0.000 1.110 185 I CA -0.844 60.487 61.300 0.052 0.000 1.019 185 I CB 2.535 40.593 38.000 0.096 0.000 1.227 185 I HN 0.760 nan 8.210 nan 0.000 0.434 186 Y N 4.655 124.873 120.300 -0.138 0.000 2.348 186 Y HA 0.641 5.191 4.550 0.000 0.000 0.321 186 Y C -0.897 174.564 175.900 -0.732 0.000 1.163 186 Y CA -0.604 57.245 58.100 -0.419 0.000 1.070 186 Y CB 1.738 39.821 38.460 -0.628 0.000 1.250 186 Y HN 0.571 nan 8.280 nan 0.000 0.425 187 G N 2.266 110.212 108.800 -1.423 0.000 2.461 187 G HA2 0.709 4.669 3.960 0.001 0.000 0.323 187 G HA3 0.709 4.669 3.960 0.001 0.000 0.323 187 G C -0.512 173.784 174.900 -1.007 0.000 1.229 187 G CA -0.372 43.692 45.100 -1.727 0.000 0.941 187 G HN 1.367 nan 8.290 nan 0.000 0.477 188 G N -0.086 108.485 108.800 -0.382 0.000 2.333 188 G HA2 0.602 4.563 3.960 0.001 0.000 0.288 188 G HA3 0.602 4.563 3.960 0.001 0.000 0.288 188 G C -0.174 174.896 174.900 0.283 0.000 1.286 188 G CA 0.371 45.432 45.100 -0.065 0.000 0.865 188 G HN 1.496 nan 8.290 nan 0.000 0.506 189 S N -1.251 114.623 115.700 0.291 0.000 2.713 189 S HA 0.672 5.142 4.470 0.001 0.000 0.296 189 S C 0.768 175.635 174.600 0.444 0.000 1.114 189 S CA -0.148 58.245 58.200 0.323 0.000 0.997 189 S CB 1.224 64.549 63.200 0.209 0.000 1.249 189 S HN 1.153 nan 8.310 nan 0.000 0.534 190 F N 1.493 121.540 119.950 0.161 0.000 2.710 190 F HA 0.361 4.889 4.527 0.001 0.000 0.298 190 F C 1.307 177.139 175.800 0.053 0.000 1.137 190 F CA -0.107 57.939 58.000 0.077 0.000 1.444 190 F CB -0.711 38.244 39.000 -0.074 0.000 1.111 190 F HN 0.651 nan 8.300 nan 0.000 0.580 191 R N 0.315 120.796 120.500 -0.032 0.000 3.641 191 R HA -0.237 4.103 4.340 0.001 0.000 0.286 191 R C 0.586 176.738 176.300 -0.246 0.000 1.153 191 R CA 0.641 56.667 56.100 -0.123 0.000 0.775 191 R CB -2.619 27.608 30.300 -0.121 0.000 1.215 191 R HN 0.310 nan 8.270 nan 0.000 0.474 192 S N -2.499 113.078 115.700 -0.205 0.000 3.521 192 S HA -0.235 4.236 4.470 0.001 0.000 0.328 192 S C 1.174 175.562 174.600 -0.354 0.000 1.165 192 S CA 1.771 59.884 58.200 -0.144 0.000 0.941 192 S CB -1.367 61.800 63.200 -0.056 0.000 0.951 192 S HN 1.318 nan 8.310 nan 0.000 0.539 193 G N -0.337 107.850 108.800 -1.022 0.000 2.176 193 G HA2 -0.360 3.601 3.960 0.001 0.000 0.253 193 G HA3 -0.360 3.601 3.960 0.001 0.000 0.253 193 G C 0.397 175.004 174.900 -0.488 0.000 0.979 193 G CA 0.789 45.356 45.100 -0.888 0.000 0.641 193 G HN 0.536 nan 8.290 nan 0.000 0.530 194 Q N -0.222 119.334 119.800 -0.407 0.000 2.443 194 Q HA 0.127 4.467 4.340 0.001 0.000 0.213 194 Q C 2.069 177.920 176.000 -0.250 0.000 0.982 194 Q CA 1.764 57.407 55.803 -0.267 0.000 0.894 194 Q CB -0.084 28.509 28.738 -0.241 0.000 0.947 194 Q HN 0.733 nan 8.270 nan 0.000 0.480 195 R N -1.047 119.283 120.500 -0.285 0.000 2.563 195 R HA 0.087 4.427 4.340 0.001 0.000 0.443 195 R C 0.800 176.998 176.300 -0.170 0.000 0.956 195 R CA 0.101 56.084 56.100 -0.195 0.000 1.141 195 R CB 0.280 30.505 30.300 -0.126 0.000 1.553 195 R HN 0.140 nan 8.270 nan 0.000 0.577 196 E N 0.120 120.185 120.200 -0.226 0.000 2.097 196 E HA -0.222 4.128 4.350 0.001 0.000 0.196 196 E C 1.332 177.793 176.600 -0.231 0.000 1.000 196 E CA 1.964 58.306 56.400 -0.097 0.000 0.804 196 E CB 0.042 29.765 29.700 0.037 0.000 0.740 196 E HN 0.252 nan 8.360 nan 0.000 0.454 197 S N -0.380 114.940 115.700 -0.633 0.000 2.356 197 S HA -0.145 4.325 4.470 0.001 0.000 0.223 197 S C 1.834 176.286 174.600 -0.247 0.000 1.032 197 S CA 1.166 58.956 58.200 -0.685 0.000 1.005 197 S CB -0.109 62.585 63.200 -0.843 0.000 0.867 197 S HN 0.153 nan 8.310 nan 0.000 0.449 198 K N 0.799 121.116 120.400 -0.138 0.000 2.057 198 K HA 0.037 4.358 4.320 0.001 0.000 0.207 198 K C 2.153 178.804 176.600 0.086 0.000 1.049 198 K CA 1.274 57.580 56.287 0.032 0.000 0.931 198 K CB -0.598 31.932 32.500 0.050 0.000 0.714 198 K HN 0.490 nan 8.250 nan 0.000 0.440 199 M N 0.203 119.829 119.600 0.044 0.000 2.099 199 M HA -0.148 4.332 4.480 0.001 0.000 0.262 199 M C 2.280 178.685 176.300 0.176 0.000 1.067 199 M CA 1.251 56.627 55.300 0.127 0.000 1.124 199 M CB -0.310 32.541 32.600 0.418 0.000 1.353 199 M HN -0.170 nan 8.290 nan 0.000 0.410 200 V N -0.019 119.886 119.914 -0.015 0.000 2.307 200 V HA -0.216 3.905 4.120 0.001 0.000 0.245 200 V C 2.411 178.498 176.094 -0.012 0.000 1.045 200 V CA 1.621 63.768 62.300 -0.255 0.000 1.024 200 V CB -0.680 30.992 31.823 -0.253 0.000 0.651 200 V HN 0.429 nan 8.190 nan 0.000 0.449 201 E N -0.076 120.081 120.200 -0.072 0.000 2.048 201 E HA -0.243 4.108 4.350 0.001 0.000 0.202 201 E C 2.016 178.475 176.600 -0.235 0.000 1.021 201 E CA 2.037 58.309 56.400 -0.214 0.000 0.825 201 E CB -0.232 29.224 29.700 -0.405 0.000 0.756 201 E HN 0.643 nan 8.360 nan 0.000 0.454 202 F N -0.706 119.240 119.950 -0.008 0.000 2.569 202 F HA 0.088 4.615 4.527 0.000 0.000 0.295 202 F C 2.126 177.912 175.800 -0.025 0.000 1.115 202 F CA 0.386 58.367 58.000 -0.032 0.000 1.450 202 F CB 0.164 39.107 39.000 -0.095 0.000 1.107 202 F HN -0.054 nan 8.300 nan 0.000 0.563 203 L N -2.305 119.037 121.223 0.199 0.000 2.701 203 L HA 0.225 4.565 4.340 0.001 0.000 0.238 203 L C -0.522 176.365 176.870 0.030 0.000 1.106 203 L CA -0.055 54.832 54.840 0.080 0.000 0.898 203 L CB 0.053 42.092 42.059 -0.033 0.000 1.188 203 L HN -0.205 nan 8.230 nan 0.000 0.508 204 F N 0.120 120.011 119.950 -0.099 0.000 2.458 204 F HA 0.331 4.859 4.527 0.001 0.000 0.330 204 F C 0.782 176.582 175.800 -0.000 0.000 1.082 204 F CA -1.554 56.386 58.000 -0.100 0.000 0.995 204 F CB 0.659 39.569 39.000 -0.150 0.000 1.170 204 F HN -0.020 nan 8.300 nan 0.000 0.478 205 D N 0.567 121.083 120.400 0.194 0.000 2.708 205 D HA -0.180 4.460 4.640 0.001 0.000 0.236 205 D C 1.222 177.574 176.300 0.087 0.000 1.146 205 D CA 1.290 55.379 54.000 0.150 0.000 0.662 205 D CB -0.772 40.142 40.800 0.191 0.000 1.059 205 D HN 0.780 nan 8.370 nan 0.000 0.428 206 T N -4.564 110.022 114.554 0.053 0.000 3.037 206 T HA 0.363 4.713 4.350 0.001 0.000 0.252 206 T C 1.753 176.466 174.700 0.022 0.000 1.073 206 T CA 1.168 63.289 62.100 0.035 0.000 1.091 206 T CB 1.005 69.889 68.868 0.027 0.000 0.935 206 T HN 0.549 nan 8.240 nan 0.000 0.488 207 G N 1.284 110.093 108.800 0.016 0.000 2.195 207 G HA2 -0.191 3.769 3.960 0.001 0.000 0.246 207 G HA3 -0.191 3.769 3.960 0.001 0.000 0.246 207 G C -0.069 174.831 174.900 -0.000 0.000 0.984 207 G CA 0.214 45.320 45.100 0.011 0.000 0.633 207 G HN 0.626 nan 8.290 nan 0.000 0.525 208 L N 0.120 121.338 121.223 -0.008 0.000 2.387 208 L HA 0.546 4.886 4.340 0.001 0.000 0.266 208 L C 0.559 177.409 176.870 -0.032 0.000 1.059 208 L CA -1.189 53.641 54.840 -0.017 0.000 0.801 208 L CB 0.932 42.981 42.059 -0.015 0.000 1.223 208 L HN 0.099 nan 8.230 nan 0.000 0.456 209 N N 1.967 120.647 118.700 -0.033 0.000 2.415 209 N HA 0.367 5.107 4.740 0.001 0.000 0.250 209 N C -1.193 174.284 175.510 -0.054 0.000 1.127 209 N CA 0.148 53.173 53.050 -0.042 0.000 0.945 209 N CB -0.065 38.403 38.487 -0.033 0.000 1.196 209 N HN 0.409 nan 8.380 nan 0.000 0.499 210 I N 1.186 121.708 120.570 -0.079 0.000 2.608 210 I HA 0.363 4.533 4.170 0.001 0.000 0.295 210 I C 0.033 176.076 176.117 -0.123 0.000 1.049 210 I CA -0.910 60.332 61.300 -0.097 0.000 1.063 210 I CB 2.200 40.124 38.000 -0.126 0.000 1.248 210 I HN 0.422 nan 8.210 nan 0.000 0.424 211 E N 4.281 124.432 120.200 -0.081 0.000 2.256 211 E HA 0.471 4.822 4.350 0.001 0.000 0.267 211 E C -1.869 174.729 176.600 -0.003 0.000 0.892 211 E CA -0.597 55.770 56.400 -0.055 0.000 0.775 211 E CB 2.299 32.015 29.700 0.027 0.000 1.207 211 E HN 0.407 nan 8.360 nan 0.000 0.420 212 F N 5.823 125.598 119.950 -0.292 0.000 2.676 212 F HA 0.346 4.873 4.527 0.000 0.000 0.371 212 F C -1.611 174.147 175.800 -0.069 0.000 1.141 212 F CA -1.506 56.320 58.000 -0.289 0.000 1.133 212 F CB 0.283 38.746 39.000 -0.894 0.000 1.376 212 F HN 0.373 nan 8.300 nan 0.000 0.491 213 F N 2.953 123.058 119.950 0.258 0.000 2.394 213 F HA 0.933 5.461 4.527 0.001 0.000 0.340 213 F C 0.257 176.233 175.800 0.293 0.000 1.105 213 F CA -0.455 57.669 58.000 0.207 0.000 1.124 213 F CB 0.791 39.844 39.000 0.089 0.000 1.145 213 F HN 0.694 nan 8.300 nan 0.000 0.505 214 G N 2.872 111.856 108.800 0.307 0.000 2.356 214 G HA2 -0.048 3.913 3.960 0.001 0.000 0.266 214 G HA3 -0.048 3.913 3.960 0.001 0.000 0.266 214 G C -0.798 174.225 174.900 0.205 0.000 1.312 214 G CA -0.818 44.404 45.100 0.205 0.000 0.922 214 G HN 0.550 nan 8.290 nan 0.000 0.480 215 N N 1.018 119.830 118.700 0.185 0.000 2.314 215 N HA 0.423 5.163 4.740 0.001 0.000 0.200 215 N C 0.658 176.252 175.510 0.140 0.000 1.135 215 N CA 0.742 53.880 53.050 0.147 0.000 0.835 215 N CB 0.587 39.154 38.487 0.133 0.000 0.989 215 N HN 0.869 nan 8.380 nan 0.000 0.478 216 A N 0.608 123.522 122.820 0.156 0.000 2.331 216 A HA 0.577 4.897 4.320 0.001 0.000 0.283 216 A C 0.294 177.816 177.584 -0.104 0.000 1.142 216 A CA -0.341 51.726 52.037 0.050 0.000 0.812 216 A CB 0.866 19.783 19.000 -0.140 0.000 1.074 216 A HN 0.144 nan 8.150 nan 0.000 0.497 217 R N 1.023 121.344 120.500 -0.298 0.000 2.740 217 R HA 0.297 4.638 4.340 0.001 0.000 0.282 217 R C 0.411 176.282 176.300 -0.715 0.000 0.969 217 R CA -0.723 55.089 56.100 -0.480 0.000 0.918 217 R CB 1.779 31.934 30.300 -0.242 0.000 1.175 217 R HN 0.954 nan 8.270 nan 0.000 0.464 218 E N 2.077 121.737 120.200 -0.900 0.000 2.118 218 E HA -0.238 4.112 4.350 0.001 0.000 0.195 218 E C 1.254 177.807 176.600 -0.078 0.000 0.992 218 E CA 1.647 57.658 56.400 -0.649 0.000 0.804 218 E CB 0.225 29.670 29.700 -0.425 0.000 0.741 218 E HN 0.446 nan 8.360 nan 0.000 0.458 219 K N 0.202 120.537 120.400 -0.109 0.000 2.360 219 K HA -0.211 4.110 4.320 0.001 0.000 0.201 219 K C 1.693 178.236 176.600 -0.095 0.000 1.046 219 K CA 1.446 57.712 56.287 -0.036 0.000 0.940 219 K CB -0.098 32.364 32.500 -0.064 0.000 0.748 219 K HN 0.162 nan 8.250 nan 0.000 0.465 220 Q N 0.037 119.664 119.800 -0.289 0.000 2.311 220 Q HA 0.039 4.379 4.340 0.001 0.000 0.203 220 Q C -0.220 175.377 176.000 -0.672 0.000 0.954 220 Q CA 0.427 55.799 55.803 -0.718 0.000 0.885 220 Q CB 0.102 27.938 28.738 -1.502 0.000 0.963 220 Q HN 0.286 nan 8.270 nan 0.000 0.471 221 F N 1.909 121.738 119.950 -0.201 0.000 2.605 221 F HA 0.130 4.658 4.527 0.001 0.000 0.352 221 F C 0.620 176.630 175.800 0.350 0.000 1.236 221 F CA -0.049 58.050 58.000 0.164 0.000 1.267 221 F CB 0.122 39.248 39.000 0.210 0.000 1.632 221 F HN -0.026 nan 8.300 nan 0.000 0.639 222 K N -0.709 119.848 120.400 0.261 0.000 2.619 222 K HA 0.162 4.483 4.320 0.001 0.000 0.201 222 K C -0.139 176.514 176.600 0.088 0.000 1.090 222 K CA -0.537 55.836 56.287 0.143 0.000 1.063 222 K CB 0.267 32.803 32.500 0.060 0.000 0.810 222 K HN 0.115 nan 8.250 nan 0.000 0.506 223 N N 2.900 121.690 118.700 0.150 0.000 2.408 223 N HA 0.136 4.877 4.740 0.001 0.000 0.257 223 N C -1.514 173.964 175.510 -0.054 0.000 1.064 223 N CA -2.064 51.019 53.050 0.057 0.000 0.952 223 N CB 1.313 39.887 38.487 0.145 0.000 1.093 223 N HN -0.003 nan 8.380 nan 0.000 0.490 224 P HA -0.162 nan 4.420 nan 0.000 0.218 224 P C 0.428 177.596 177.300 -0.219 0.000 1.146 224 P CA 1.382 64.397 63.100 -0.143 0.000 0.813 224 P CB 0.424 32.051 31.700 -0.121 0.000 0.778 225 K N -1.377 118.769 120.400 -0.424 0.000 2.362 225 K HA -0.070 4.250 4.320 0.001 0.000 0.200 225 K C 0.029 176.283 176.600 -0.577 0.000 1.046 225 K CA 0.865 56.787 56.287 -0.609 0.000 0.952 225 K CB -0.220 31.684 32.500 -0.993 0.000 0.753 225 K HN 0.301 nan 8.250 nan 0.000 0.466 226 Y N 0.314 120.637 120.300 0.037 0.000 2.705 226 Y HA 0.337 4.887 4.550 -0.000 0.000 0.355 226 Y C -2.722 173.237 175.900 0.099 0.000 1.039 226 Y CA -3.914 54.224 58.100 0.063 0.000 1.233 226 Y CB 0.310 38.819 38.460 0.081 0.000 1.103 226 Y HN -0.101 nan 8.280 nan 0.000 0.624 227 P HA 0.326 nan 4.420 nan 0.000 0.284 227 P C -0.538 176.860 177.300 0.164 0.000 1.258 227 P CA -0.275 62.835 63.100 0.017 0.000 0.824 227 P CB 1.312 32.985 31.700 -0.045 0.000 1.038 228 W N -0.714 120.618 121.300 0.053 0.000 3.025 228 W HA 0.444 5.104 4.660 -0.000 0.000 0.343 228 W C -1.043 175.550 176.519 0.124 0.000 1.246 228 W CA -0.752 56.657 57.345 0.106 0.000 1.178 228 W CB 0.739 30.300 29.460 0.168 0.000 1.463 228 W HN 0.117 nan 8.180 nan 0.000 0.578 229 T N 0.308 115.164 114.554 0.504 0.000 3.075 229 T HA 0.121 4.471 4.350 0.001 0.000 0.251 229 T C 0.021 175.032 174.700 0.519 0.000 0.979 229 T CA 0.438 62.731 62.100 0.321 0.000 1.033 229 T CB 0.476 69.441 68.868 0.162 0.000 1.104 229 T HN 0.164 nan 8.240 nan 0.000 0.473 230 K N 2.114 122.789 120.400 0.460 0.000 2.389 230 K HA 0.722 5.043 4.320 0.001 0.000 0.261 230 K C -0.827 175.834 176.600 0.102 0.000 1.014 230 K CA -0.381 56.073 56.287 0.277 0.000 0.920 230 K CB 1.822 34.404 32.500 0.136 0.000 1.149 230 K HN 0.252 nan 8.250 nan 0.000 0.444 231 A N 4.574 127.317 122.820 -0.129 0.000 2.322 231 A HA 0.496 4.816 4.320 0.001 0.000 0.269 231 A C -2.020 175.188 177.584 -0.627 0.000 1.094 231 A CA -1.220 50.303 52.037 -0.855 0.000 0.807 231 A CB -0.064 18.369 19.000 -0.944 0.000 1.047 231 A HN 0.448 nan 8.150 nan 0.000 0.487 232 P HA 0.230 nan 4.420 nan 0.000 0.277 232 P C -0.559 176.481 177.300 -0.433 0.000 1.276 232 P CA -0.322 62.438 63.100 -0.568 0.000 0.788 232 P CB 0.464 31.777 31.700 -0.645 0.000 1.114 233 V N 1.165 120.910 119.914 -0.282 0.000 2.427 233 V HA 0.079 4.199 4.120 0.001 0.000 0.268 233 V C 0.146 176.121 176.094 -0.198 0.000 1.046 233 V CA 0.170 62.387 62.300 -0.138 0.000 0.970 233 V CB -1.115 30.673 31.823 -0.059 0.000 1.001 233 V HN 0.285 nan 8.190 nan 0.000 0.476 234 F N 4.396 124.304 119.950 -0.070 0.000 2.390 234 F HA 0.420 4.948 4.527 0.000 0.000 0.361 234 F C 1.095 176.909 175.800 0.023 0.000 1.124 234 F CA -0.332 57.645 58.000 -0.038 0.000 1.149 234 F CB 1.124 40.034 39.000 -0.150 0.000 1.160 234 F HN 0.585 nan 8.300 nan 0.000 0.501 235 T N -0.009 114.671 114.554 0.211 0.000 2.893 235 T HA 0.809 5.159 4.350 0.001 0.000 0.279 235 T C 0.494 175.322 174.700 0.213 0.000 0.991 235 T CA -0.751 61.455 62.100 0.178 0.000 0.950 235 T CB 1.395 70.349 68.868 0.143 0.000 1.223 235 T HN 0.557 nan 8.240 nan 0.000 0.585 236 G N -0.220 108.682 108.800 0.172 0.000 2.537 236 G HA2 0.534 4.494 3.960 0.001 0.000 0.297 236 G HA3 0.534 4.494 3.960 0.001 0.000 0.297 236 G C -0.524 174.503 174.900 0.211 0.000 1.310 236 G CA -1.242 43.958 45.100 0.166 0.000 1.027 236 G HN 1.022 nan 8.290 nan 0.000 0.505 237 K N -1.106 119.402 120.400 0.180 0.000 2.270 237 K HA 0.458 4.778 4.320 0.001 0.000 0.276 237 K C -0.309 176.399 176.600 0.181 0.000 1.023 237 K CA -0.275 56.133 56.287 0.202 0.000 0.955 237 K CB 1.147 33.739 32.500 0.153 0.000 0.975 237 K HN 0.494 nan 8.250 nan 0.000 0.471 238 I N -1.822 118.880 120.570 0.220 0.000 2.740 238 I HA 0.466 4.636 4.170 0.001 0.000 0.303 238 I C -2.716 173.499 176.117 0.164 0.000 1.044 238 I CA -3.265 58.128 61.300 0.155 0.000 1.064 238 I CB 1.521 39.586 38.000 0.107 0.000 1.249 238 I HN 0.423 nan 8.210 nan 0.000 0.433 239 P HA 0.123 nan 4.420 nan 0.000 0.266 239 P C 0.668 178.086 177.300 0.197 0.000 1.195 239 P CA -0.137 63.065 63.100 0.170 0.000 0.768 239 P CB 0.537 32.323 31.700 0.143 0.000 0.838 240 M N 2.770 122.528 119.600 0.263 0.000 2.260 240 M HA -0.218 4.262 4.480 0.001 0.000 0.261 240 M C 0.927 177.393 176.300 0.277 0.000 1.066 240 M CA 1.813 57.282 55.300 0.282 0.000 1.082 240 M CB -0.288 32.529 32.600 0.362 0.000 1.388 240 M HN 0.359 nan 8.290 nan 0.000 0.419 241 N N -0.811 118.038 118.700 0.248 0.000 2.370 241 N HA -0.054 4.686 4.740 0.001 0.000 0.198 241 N C 0.705 176.248 175.510 0.055 0.000 1.156 241 N CA 0.491 53.624 53.050 0.139 0.000 0.839 241 N CB -0.079 38.352 38.487 -0.093 0.000 0.989 241 N HN 0.333 nan 8.380 nan 0.000 0.468 242 M N -0.617 119.022 119.600 0.065 0.000 2.338 242 M HA 0.223 4.703 4.480 0.001 0.000 0.276 242 M C 1.520 177.825 176.300 0.008 0.000 1.057 242 M CA 0.034 55.342 55.300 0.014 0.000 1.079 242 M CB -0.122 32.478 32.600 -0.001 0.000 1.547 242 M HN -0.061 nan 8.290 nan 0.000 0.549 243 V N 0.834 120.793 119.914 0.076 0.000 2.252 243 V HA -0.355 3.765 4.120 0.001 0.000 0.255 243 V C 2.378 178.499 176.094 0.046 0.000 1.071 243 V CA 2.593 64.961 62.300 0.113 0.000 1.050 243 V CB -1.296 30.629 31.823 0.171 0.000 0.654 243 V HN 0.432 nan 8.190 nan 0.000 0.448 244 S N -0.834 114.885 115.700 0.031 0.000 2.399 244 S HA -0.223 4.248 4.470 0.001 0.000 0.231 244 S C 1.899 176.479 174.600 -0.032 0.000 1.022 244 S CA 1.660 59.865 58.200 0.009 0.000 0.983 244 S CB -0.328 62.877 63.200 0.008 0.000 0.803 244 S HN 0.712 nan 8.310 nan 0.000 0.480 245 E N 1.155 121.322 120.200 -0.055 0.000 2.106 245 E HA -0.087 4.263 4.350 0.001 0.000 0.192 245 E C 2.013 178.539 176.600 -0.123 0.000 0.984 245 E CA 0.906 57.258 56.400 -0.079 0.000 0.806 245 E CB -0.085 29.569 29.700 -0.076 0.000 0.750 245 E HN 0.218 nan 8.360 nan 0.000 0.458 246 K N 0.916 121.203 120.400 -0.189 0.000 1.973 246 K HA -0.091 4.229 4.320 0.001 0.000 0.210 246 K C 1.683 178.127 176.600 -0.261 0.000 1.045 246 K CA 1.445 57.520 56.287 -0.354 0.000 0.937 246 K CB -0.365 31.700 32.500 -0.724 0.000 0.721 246 K HN -0.024 nan 8.250 nan 0.000 0.438 247 N N 0.502 119.112 118.700 -0.149 0.000 2.096 247 N HA -0.172 4.568 4.740 0.001 0.000 0.195 247 N C 1.672 177.156 175.510 -0.044 0.000 1.017 247 N CA 1.753 54.788 53.050 -0.025 0.000 0.870 247 N CB -0.691 37.812 38.487 0.027 0.000 1.024 247 N HN 0.176 nan 8.380 nan 0.000 0.434 248 S N 1.018 116.687 115.700 -0.052 0.000 2.493 248 S HA -0.128 4.342 4.470 0.001 0.000 0.243 248 S C 1.612 176.182 174.600 -0.050 0.000 0.991 248 S CA 0.635 58.811 58.200 -0.040 0.000 0.957 248 S CB -0.173 63.005 63.200 -0.037 0.000 0.756 248 S HN 0.584 nan 8.310 nan 0.000 0.521 249 Q N 0.335 120.093 119.800 -0.071 0.000 2.403 249 Q HA 0.367 4.707 4.340 0.001 0.000 0.203 249 Q C 0.433 176.401 176.000 -0.053 0.000 0.932 249 Q CA 0.124 55.888 55.803 -0.066 0.000 0.945 249 Q CB 0.014 28.703 28.738 -0.082 0.000 1.045 249 Q HN 0.394 nan 8.270 nan 0.000 0.511 250 A N 1.027 123.819 122.820 -0.047 0.000 2.325 250 A HA 0.437 4.757 4.320 0.001 0.000 0.333 250 A C 0.927 178.486 177.584 -0.041 0.000 1.155 250 A CA -0.758 51.255 52.037 -0.040 0.000 0.814 250 A CB 0.730 19.711 19.000 -0.032 0.000 1.206 250 A HN 0.150 nan 8.150 nan 0.000 0.482 251 I N 0.525 121.070 120.570 -0.043 0.000 2.208 251 I HA -0.142 4.029 4.170 0.001 0.000 0.245 251 I C 1.364 177.444 176.117 -0.061 0.000 1.097 251 I CA 2.230 63.500 61.300 -0.049 0.000 1.363 251 I CB -1.133 36.839 38.000 -0.048 0.000 1.051 251 I HN 0.697 nan 8.210 nan 0.000 0.413 252 A N -0.273 122.510 122.820 -0.062 0.000 2.515 252 A HA 0.832 5.152 4.320 0.001 0.000 0.296 252 A C -0.954 176.591 177.584 -0.065 0.000 1.094 252 A CA -0.131 51.860 52.037 -0.077 0.000 0.718 252 A CB 1.783 20.728 19.000 -0.093 0.000 1.307 252 A HN 0.182 nan 8.150 nan 0.000 0.408 253 A N 0.291 123.065 122.820 -0.076 0.000 2.414 253 A HA 0.702 5.022 4.320 0.001 0.000 0.306 253 A C -1.245 176.273 177.584 -0.110 0.000 1.054 253 A CA -0.472 51.524 52.037 -0.068 0.000 0.724 253 A CB 1.198 20.168 19.000 -0.051 0.000 1.267 253 A HN 1.606 nan 8.150 nan 0.000 0.418 254 L N 2.811 123.978 121.223 -0.092 0.000 2.292 254 L HA 0.565 4.905 4.340 0.001 0.000 0.284 254 L C -0.943 175.832 176.870 -0.158 0.000 1.065 254 L CA -0.251 54.498 54.840 -0.151 0.000 0.806 254 L CB 0.818 42.784 42.059 -0.156 0.000 1.175 254 L HN 0.514 nan 8.230 nan 0.000 0.431 255 I N 7.259 127.642 120.570 -0.312 0.000 2.354 255 I HA 0.391 4.562 4.170 0.001 0.000 0.286 255 I C -0.172 175.625 176.117 -0.534 0.000 1.007 255 I CA -0.351 60.692 61.300 -0.428 0.000 1.167 255 I CB 0.665 38.368 38.000 -0.496 0.000 1.320 255 I HN 0.576 nan 8.210 nan 0.000 0.458 256 I N 2.385 122.681 120.570 -0.457 0.000 2.769 256 I HA 0.989 5.159 4.170 0.001 0.000 0.298 256 I C -0.046 175.903 176.117 -0.280 0.000 1.128 256 I CA -0.629 60.461 61.300 -0.350 0.000 1.031 256 I CB 2.490 40.361 38.000 -0.214 0.000 1.235 256 I HN 0.465 nan 8.210 nan 0.000 0.423 257 G N 2.217 111.046 108.800 0.048 0.000 2.714 257 G HA2 0.532 4.492 3.960 0.001 0.000 0.292 257 G HA3 0.532 4.492 3.960 0.001 0.000 0.292 257 G C -1.541 173.451 174.900 0.153 0.000 1.308 257 G CA -0.560 44.776 45.100 0.394 0.000 0.964 257 G HN 0.624 nan 8.290 nan 0.000 0.484 258 D N -0.451 119.864 120.400 -0.141 0.000 2.339 258 D HA 0.222 4.863 4.640 0.001 0.000 0.245 258 D C 1.361 177.559 176.300 -0.170 0.000 1.115 258 D CA -0.441 53.355 54.000 -0.341 0.000 0.917 258 D CB 1.798 42.132 40.800 -0.776 0.000 1.192 258 D HN 0.333 nan 8.370 nan 0.000 0.428 259 K N 1.165 121.495 120.400 -0.116 0.000 2.144 259 K HA -0.226 4.095 4.320 0.001 0.000 0.209 259 K C 0.903 177.485 176.600 -0.030 0.000 1.047 259 K CA 1.736 57.997 56.287 -0.044 0.000 0.927 259 K CB -0.172 32.303 32.500 -0.041 0.000 0.716 259 K HN 0.424 nan 8.250 nan 0.000 0.454 260 N N -1.506 117.144 118.700 -0.082 0.000 2.494 260 N HA -0.074 4.666 4.740 0.001 0.000 0.182 260 N C 0.698 176.274 175.510 0.110 0.000 1.076 260 N CA 0.221 53.273 53.050 0.003 0.000 0.908 260 N CB 0.048 38.540 38.487 0.008 0.000 0.967 260 N HN 0.143 nan 8.380 nan 0.000 0.449 261 Y N 1.124 121.339 120.300 -0.142 0.000 2.475 261 Y HA 0.122 4.673 4.550 0.001 0.000 0.289 261 Y C 0.511 176.268 175.900 -0.238 0.000 1.121 261 Y CA -0.285 57.708 58.100 -0.178 0.000 1.257 261 Y CB -0.584 37.812 38.460 -0.106 0.000 1.026 261 Y HN -0.031 nan 8.280 nan 0.000 0.555 262 N N 2.418 121.103 118.700 -0.026 0.000 2.365 262 N HA -0.113 4.627 4.740 0.001 0.000 0.265 262 N C 0.346 175.758 175.510 -0.162 0.000 1.288 262 N CA 0.784 53.740 53.050 -0.157 0.000 0.869 262 N CB 0.019 38.505 38.487 -0.003 0.000 1.071 262 N HN 0.267 nan 8.380 nan 0.000 0.480 263 D N -0.257 119.980 120.400 -0.272 0.000 3.018 263 D HA -0.242 4.398 4.640 0.001 0.000 0.224 263 D C 0.631 176.865 176.300 -0.110 0.000 1.185 263 D CA 1.002 54.903 54.000 -0.165 0.000 0.858 263 D CB -0.345 40.403 40.800 -0.088 0.000 1.112 263 D HN 0.602 nan 8.370 nan 0.000 0.415 264 N N -1.128 117.523 118.700 -0.081 0.000 2.905 264 N HA 0.059 4.800 4.740 0.001 0.000 0.237 264 N C -0.219 175.348 175.510 0.095 0.000 1.017 264 N CA 0.461 53.546 53.050 0.059 0.000 1.127 264 N CB 0.245 38.880 38.487 0.246 0.000 1.608 264 N HN -0.072 nan 8.380 nan 0.000 0.522 265 F N 1.334 121.187 119.950 -0.162 0.000 2.397 265 F HA 0.490 5.017 4.527 -0.000 0.000 0.331 265 F C 0.386 176.062 175.800 -0.206 0.000 1.090 265 F CA -0.840 57.051 58.000 -0.181 0.000 1.065 265 F CB 0.950 39.689 39.000 -0.434 0.000 1.184 265 F HN -0.030 nan 8.300 nan 0.000 0.499 266 I N 2.256 122.884 120.570 0.097 0.000 2.354 266 I HA 0.245 4.415 4.170 0.001 0.000 0.292 266 I C 0.091 176.247 176.117 0.065 0.000 0.989 266 I CA -0.407 60.931 61.300 0.063 0.000 1.188 266 I CB 1.431 39.439 38.000 0.013 0.000 1.342 266 I HN 0.596 nan 8.210 nan 0.000 0.457 267 T N 3.114 117.693 114.554 0.042 0.000 2.943 267 T HA 0.321 4.671 4.350 0.001 0.000 0.284 267 T C 1.133 175.776 174.700 -0.096 0.000 1.015 267 T CA -0.735 61.347 62.100 -0.030 0.000 1.042 267 T CB 1.955 70.791 68.868 -0.053 0.000 1.055 267 T HN 0.362 nan 8.240 nan 0.000 0.500 268 L N 1.469 122.668 121.223 -0.040 0.000 2.034 268 L HA -0.200 4.140 4.340 0.001 0.000 0.217 268 L C 2.876 179.709 176.870 -0.062 0.000 1.077 268 L CA 2.447 57.269 54.840 -0.030 0.000 0.769 268 L CB -0.996 41.007 42.059 -0.094 0.000 0.890 268 L HN 0.927 nan 8.230 nan 0.000 0.435 269 R N -1.298 119.131 120.500 -0.119 0.000 2.154 269 R HA -0.166 4.174 4.340 0.001 0.000 0.248 269 R C 1.827 178.002 176.300 -0.208 0.000 1.155 269 R CA 2.024 58.025 56.100 -0.164 0.000 0.979 269 R CB -1.352 28.814 30.300 -0.223 0.000 0.869 269 R HN 0.334 nan 8.270 nan 0.000 0.452 270 V N 0.303 120.028 119.914 -0.315 0.000 2.407 270 V HA -0.207 3.914 4.120 0.001 0.000 0.248 270 V C 1.851 177.688 176.094 -0.429 0.000 1.055 270 V CA 2.045 64.074 62.300 -0.452 0.000 1.049 270 V CB -0.603 30.835 31.823 -0.642 0.000 0.662 270 V HN 0.472 nan 8.190 nan 0.000 0.455 271 W N -0.036 121.190 121.300 -0.124 0.000 2.453 271 W HA 0.002 4.662 4.660 0.000 0.000 0.289 271 W C 2.442 178.927 176.519 -0.057 0.000 1.215 271 W CA 0.524 57.797 57.345 -0.120 0.000 1.297 271 W CB -0.303 29.031 29.460 -0.211 0.000 1.113 271 W HN 0.166 nan 8.180 nan 0.000 0.551 272 E N 0.054 120.330 120.200 0.127 0.000 2.097 272 E HA -0.202 4.149 4.350 0.001 0.000 0.196 272 E C 1.902 178.535 176.600 0.054 0.000 1.000 272 E CA 2.119 58.565 56.400 0.077 0.000 0.804 272 E CB -0.354 29.357 29.700 0.018 0.000 0.740 272 E HN 0.230 nan 8.360 nan 0.000 0.454 273 T N 0.676 115.228 114.554 -0.003 0.000 2.809 273 T HA -0.061 4.289 4.350 0.001 0.000 0.260 273 T C 1.875 176.591 174.700 0.026 0.000 1.039 273 T CA 0.639 62.729 62.100 -0.018 0.000 1.141 273 T CB -0.137 68.677 68.868 -0.090 0.000 0.869 273 T HN 0.093 nan 8.240 nan 0.000 0.437 274 M N 1.065 120.678 119.600 0.021 0.000 2.149 274 M HA -0.079 4.401 4.480 0.001 0.000 0.261 274 M C 2.254 178.697 176.300 0.238 0.000 1.064 274 M CA 1.408 56.754 55.300 0.078 0.000 1.102 274 M CB -0.232 32.396 32.600 0.046 0.000 1.369 274 M HN 0.318 nan 8.290 nan 0.000 0.408 275 A N -0.512 122.460 122.820 0.252 0.000 2.238 275 A HA 0.054 4.374 4.320 0.001 0.000 0.208 275 A C 1.137 178.820 177.584 0.165 0.000 1.177 275 A CA 0.592 52.780 52.037 0.251 0.000 0.804 275 A CB -0.475 18.697 19.000 0.287 0.000 0.823 275 A HN 0.541 nan 8.150 nan 0.000 0.482 276 S N -1.088 114.721 115.700 0.181 0.000 2.707 276 S HA 0.321 4.791 4.470 0.001 0.000 0.276 276 S C 0.333 175.048 174.600 0.190 0.000 1.179 276 S CA 0.196 58.469 58.200 0.122 0.000 0.992 276 S CB 1.202 64.433 63.200 0.053 0.000 1.030 276 S HN 0.205 nan 8.310 nan 0.000 0.554 277 D N 0.144 120.603 120.400 0.097 0.000 2.328 277 D HA 0.290 4.930 4.640 0.001 0.000 0.226 277 D C 0.281 176.587 176.300 0.009 0.000 1.066 277 D CA 0.197 54.242 54.000 0.075 0.000 0.861 277 D CB -0.162 40.661 40.800 0.038 0.000 0.912 277 D HN 0.750 nan 8.370 nan 0.000 0.521 278 A N 0.350 123.169 122.820 -0.002 0.000 2.260 278 A HA 0.494 4.814 4.320 0.001 0.000 0.314 278 A C -0.052 177.503 177.584 -0.048 0.000 1.257 278 A CA -0.654 51.364 52.037 -0.031 0.000 0.871 278 A CB 1.013 19.995 19.000 -0.029 0.000 1.166 278 A HN 0.041 nan 8.150 nan 0.000 0.522 279 V N 4.051 123.920 119.914 -0.075 0.000 2.644 279 V HA -0.079 4.041 4.120 0.001 0.000 0.305 279 V C 0.889 176.932 176.094 -0.084 0.000 1.053 279 V CA 0.596 62.839 62.300 -0.095 0.000 1.186 279 V CB 0.242 31.968 31.823 -0.162 0.000 0.895 279 V HN 0.947 nan 8.190 nan 0.000 0.490 280 M N 6.929 126.520 119.600 -0.015 0.000 2.184 280 M HA 0.352 4.833 4.480 0.001 0.000 0.351 280 M C -0.970 175.277 176.300 -0.088 0.000 1.395 280 M CA 0.169 55.449 55.300 -0.035 0.000 1.117 280 M CB 0.111 32.708 32.600 -0.005 0.000 1.708 280 M HN 0.521 nan 8.290 nan 0.000 0.468 281 L N 7.534 128.650 121.223 -0.178 0.000 2.388 281 L HA 0.466 4.806 4.340 0.001 0.000 0.267 281 L C -1.079 175.608 176.870 -0.304 0.000 0.995 281 L CA -0.639 54.061 54.840 -0.233 0.000 0.864 281 L CB 1.307 43.243 42.059 -0.204 0.000 1.216 281 L HN 0.724 nan 8.230 nan 0.000 0.430 282 I N 1.867 122.221 120.570 -0.360 0.000 2.396 282 I HA 0.156 4.326 4.170 0.001 0.000 0.292 282 I C 0.474 176.481 176.117 -0.183 0.000 0.999 282 I CA -0.265 60.834 61.300 -0.336 0.000 1.310 282 I CB 0.970 38.703 38.000 -0.443 0.000 1.404 282 I HN 0.435 nan 8.210 nan 0.000 0.496 283 D N 4.380 124.659 120.400 -0.201 0.000 2.417 283 D HA -0.067 4.573 4.640 0.001 0.000 0.250 283 D C 1.075 177.528 176.300 0.255 0.000 1.166 283 D CA 0.139 54.105 54.000 -0.056 0.000 0.881 283 D CB 1.052 41.820 40.800 -0.052 0.000 1.164 283 D HN 0.593 nan 8.370 nan 0.000 0.467 284 E N 3.321 123.702 120.200 0.303 0.000 2.097 284 E HA -0.260 4.090 4.350 0.001 0.000 0.196 284 E C 1.494 178.240 176.600 0.244 0.000 1.000 284 E CA 1.815 58.407 56.400 0.319 0.000 0.804 284 E CB -0.070 29.779 29.700 0.248 0.000 0.740 284 E HN 0.711 nan 8.360 nan 0.000 0.454 285 E N -1.259 119.076 120.200 0.226 0.000 2.160 285 E HA -0.199 4.151 4.350 0.001 0.000 0.195 285 E C 1.732 178.454 176.600 0.203 0.000 0.991 285 E CA 1.036 57.544 56.400 0.180 0.000 0.810 285 E CB -0.315 29.488 29.700 0.173 0.000 0.742 285 E HN 0.417 nan 8.360 nan 0.000 0.466 286 F N 1.102 121.117 119.950 0.109 0.000 2.216 286 F HA -0.142 4.385 4.527 0.001 0.000 0.300 286 F C 0.674 176.540 175.800 0.110 0.000 1.085 286 F CA 1.510 59.569 58.000 0.099 0.000 1.326 286 F CB 0.403 39.447 39.000 0.072 0.000 1.027 286 F HN -0.096 nan 8.300 nan 0.000 0.497 287 D N -0.743 119.798 120.400 0.236 0.000 2.714 287 D HA 0.096 4.737 4.640 0.001 0.000 0.264 287 D C 0.875 177.227 176.300 0.086 0.000 1.231 287 D CA 0.522 54.603 54.000 0.135 0.000 0.802 287 D CB 0.024 41.013 40.800 0.315 0.000 1.319 287 D HN 0.147 nan 8.370 nan 0.000 0.528 288 T N -0.793 113.772 114.554 0.018 0.000 2.929 288 T HA -0.138 4.212 4.350 0.001 0.000 0.271 288 T C 1.303 175.889 174.700 -0.190 0.000 1.085 288 T CA 0.730 62.797 62.100 -0.054 0.000 1.125 288 T CB 0.013 68.854 68.868 -0.046 0.000 0.874 288 T HN 0.045 nan 8.240 nan 0.000 0.494 289 K N 0.545 120.864 120.400 -0.135 0.000 2.417 289 K HA 0.139 4.459 4.320 0.001 0.000 0.196 289 K C 0.026 176.554 176.600 -0.119 0.000 1.023 289 K CA -0.118 56.068 56.287 -0.168 0.000 1.122 289 K CB -0.687 31.758 32.500 -0.091 0.000 0.850 289 K HN 0.719 nan 8.250 nan 0.000 0.521 290 H N 0.856 119.768 119.070 -0.263 0.000 2.604 290 H HA -0.190 4.366 4.556 0.001 0.000 0.321 290 H C 1.417 176.730 175.328 -0.025 0.000 1.132 290 H CA 0.464 56.351 56.048 -0.267 0.000 1.129 290 H CB -0.798 28.761 29.762 -0.338 0.000 1.526 290 H HN 0.366 nan 8.280 nan 0.000 0.415 291 R N 0.423 120.990 120.500 0.111 0.000 2.153 291 R HA -0.023 4.318 4.340 0.001 0.000 0.218 291 R C 1.773 178.114 176.300 0.068 0.000 1.072 291 R CA 1.361 57.502 56.100 0.069 0.000 0.990 291 R CB -0.062 30.255 30.300 0.030 0.000 0.889 291 R HN 0.453 nan 8.270 nan 0.000 0.452 292 I N 1.130 121.757 120.570 0.095 0.000 2.179 292 I HA -0.072 4.099 4.170 0.001 0.000 0.242 292 I C 1.157 177.234 176.117 -0.066 0.000 1.088 292 I CA 1.326 62.620 61.300 -0.009 0.000 1.357 292 I CB 0.042 38.025 38.000 -0.027 0.000 1.051 292 I HN 0.103 nan 8.210 nan 0.000 0.409 293 I N -0.028 120.538 120.570 -0.006 0.000 2.680 293 I HA 0.081 4.251 4.170 0.001 0.000 0.291 293 I C -0.855 175.298 176.117 0.061 0.000 1.244 293 I CA -0.599 60.616 61.300 -0.140 0.000 1.042 293 I CB 2.133 39.769 38.000 -0.608 0.000 1.277 293 I HN -0.066 nan 8.210 nan 0.000 0.423 294 N N 4.867 123.596 118.700 0.048 0.000 3.229 294 N HA 0.212 4.953 4.740 0.001 0.000 0.275 294 N C -1.447 174.155 175.510 0.153 0.000 1.225 294 N CA 0.171 53.300 53.050 0.132 0.000 1.119 294 N CB 0.165 38.703 38.487 0.086 0.000 1.392 294 N HN 0.505 nan 8.380 nan 0.000 0.520 295 D N 0.482 121.021 120.400 0.231 0.000 2.871 295 D HA 0.219 4.860 4.640 0.001 0.000 0.209 295 D C -0.192 176.317 176.300 0.348 0.000 1.292 295 D CA -0.507 53.659 54.000 0.277 0.000 0.869 295 D CB 1.460 42.460 40.800 0.334 0.000 1.663 295 D HN 0.207 nan 8.370 nan 0.000 0.557 296 A N 3.614 126.608 122.820 0.290 0.000 2.235 296 A HA 0.005 4.325 4.320 0.001 0.000 0.208 296 A C 1.691 179.410 177.584 0.225 0.000 1.172 296 A CA 0.536 52.742 52.037 0.282 0.000 0.786 296 A CB -0.144 19.023 19.000 0.279 0.000 0.804 296 A HN 0.562 nan 8.150 nan 0.000 0.479 297 R N -1.608 118.988 120.500 0.159 0.000 2.276 297 R HA 0.044 4.384 4.340 0.001 0.000 0.203 297 R C 0.407 176.576 176.300 -0.220 0.000 1.017 297 R CA 0.765 56.834 56.100 -0.053 0.000 1.010 297 R CB -0.200 30.002 30.300 -0.164 0.000 0.900 297 R HN 0.566 nan 8.270 nan 0.000 0.469 298 F N -1.068 118.807 119.950 -0.124 0.000 2.765 298 F HA 0.149 4.676 4.527 0.000 0.000 0.302 298 F C -0.042 175.393 175.800 -0.608 0.000 1.111 298 F CA -0.020 57.752 58.000 -0.380 0.000 1.359 298 F CB 0.308 38.997 39.000 -0.518 0.000 1.097 298 F HN -0.147 nan 8.300 nan 0.000 0.577 299 Y N -0.397 119.881 120.300 -0.038 0.000 2.409 299 Y HA 0.571 5.121 4.550 0.001 0.000 0.343 299 Y C -0.130 175.769 175.900 -0.001 0.000 0.973 299 Y CA -2.093 55.975 58.100 -0.053 0.000 1.064 299 Y CB 1.616 40.006 38.460 -0.117 0.000 1.207 299 Y HN -0.284 nan 8.280 nan 0.000 0.452 300 V N -0.637 119.370 119.914 0.154 0.000 2.789 300 V HA 0.535 4.655 4.120 0.001 0.000 0.311 300 V C -0.319 175.944 176.094 0.280 0.000 1.073 300 V CA -0.841 61.564 62.300 0.174 0.000 0.921 300 V CB 2.166 34.071 31.823 0.136 0.000 1.009 300 V HN 0.852 nan 8.190 nan 0.000 0.426 301 N N 2.415 121.275 118.700 0.266 0.000 2.409 301 N HA 0.068 4.808 4.740 0.001 0.000 0.174 301 N C 0.072 175.712 175.510 0.218 0.000 1.037 301 N CA 1.027 54.225 53.050 0.248 0.000 0.898 301 N CB 0.188 38.762 38.487 0.145 0.000 1.010 301 N HN 0.981 nan 8.380 nan 0.000 0.445 302 N N -1.049 117.742 118.700 0.151 0.000 2.934 302 N HA 0.134 4.875 4.740 0.001 0.000 0.253 302 N C 0.334 175.742 175.510 -0.170 0.000 1.466 302 N CA -0.704 52.249 53.050 -0.161 0.000 0.858 302 N CB 1.414 39.836 38.487 -0.108 0.000 1.459 302 N HN -0.288 nan 8.380 nan 0.000 0.532 303 R N -0.321 119.954 120.500 -0.376 0.000 2.113 303 R HA -0.208 4.132 4.340 0.001 0.000 0.244 303 R C 1.543 177.839 176.300 -0.006 0.000 1.142 303 R CA 2.480 58.479 56.100 -0.168 0.000 0.953 303 R CB -0.838 29.370 30.300 -0.154 0.000 0.860 303 R HN 0.690 nan 8.270 nan 0.000 0.438 304 A N 0.767 123.577 122.820 -0.017 0.000 1.933 304 A HA -0.164 4.157 4.320 0.001 0.000 0.218 304 A C 1.893 179.498 177.584 0.035 0.000 1.175 304 A CA 1.611 53.654 52.037 0.011 0.000 0.628 304 A CB -0.364 18.637 19.000 0.002 0.000 0.814 304 A HN 0.537 nan 8.150 nan 0.000 0.444 305 E N -0.839 119.397 120.200 0.060 0.000 2.158 305 E HA -0.107 4.244 4.350 0.001 0.000 0.191 305 E C 1.959 178.610 176.600 0.085 0.000 0.982 305 E CA 0.982 57.427 56.400 0.075 0.000 0.823 305 E CB -0.188 29.573 29.700 0.100 0.000 0.766 305 E HN 0.586 nan 8.360 nan 0.000 0.468 306 L N 1.078 122.385 121.223 0.140 0.000 2.027 306 L HA -0.119 4.222 4.340 0.001 0.000 0.206 306 L C 2.105 179.011 176.870 0.060 0.000 1.074 306 L CA 1.460 56.377 54.840 0.128 0.000 0.745 306 L CB -0.232 41.988 42.059 0.268 0.000 0.898 306 L HN 0.014 nan 8.230 nan 0.000 0.433 307 I N 0.106 120.710 120.570 0.058 0.000 2.208 307 I HA -0.304 3.866 4.170 0.001 0.000 0.245 307 I C 2.216 178.340 176.117 0.012 0.000 1.097 307 I CA 1.839 63.156 61.300 0.029 0.000 1.363 307 I CB -0.567 37.448 38.000 0.025 0.000 1.051 307 I HN 0.451 nan 8.210 nan 0.000 0.413 308 D N 0.708 121.116 120.400 0.014 0.000 2.097 308 D HA -0.246 4.394 4.640 0.001 0.000 0.195 308 D C 2.274 178.567 176.300 -0.011 0.000 0.989 308 D CA 1.218 55.218 54.000 -0.000 0.000 0.827 308 D CB 0.044 40.846 40.800 0.003 0.000 0.966 308 D HN -0.060 nan 8.370 nan 0.000 0.456 309 R N -0.086 120.407 120.500 -0.011 0.000 2.096 309 R HA -0.056 4.284 4.340 0.001 0.000 0.235 309 R C 2.091 178.363 176.300 -0.048 0.000 1.127 309 R CA 1.128 57.205 56.100 -0.039 0.000 0.968 309 R CB -0.661 29.607 30.300 -0.054 0.000 0.861 309 R HN 0.184 nan 8.270 nan 0.000 0.440 310 V N 1.168 121.062 119.914 -0.034 0.000 2.358 310 V HA -0.221 3.899 4.120 0.001 0.000 0.246 310 V C 1.855 177.938 176.094 -0.018 0.000 1.047 310 V CA 1.924 64.203 62.300 -0.034 0.000 1.035 310 V CB -0.666 31.142 31.823 -0.026 0.000 0.658 310 V HN 0.360 nan 8.190 nan 0.000 0.452 311 N N 0.450 119.144 118.700 -0.009 0.000 2.094 311 N HA -0.208 4.533 4.740 0.001 0.000 0.191 311 N C 1.841 177.363 175.510 0.020 0.000 1.023 311 N CA 1.745 54.797 53.050 0.003 0.000 0.857 311 N CB -0.274 38.208 38.487 -0.009 0.000 1.013 311 N HN 0.619 nan 8.380 nan 0.000 0.426 312 E N 0.483 120.682 120.200 -0.002 0.000 2.077 312 E HA -0.097 4.253 4.350 0.001 0.000 0.193 312 E C 2.115 178.737 176.600 0.036 0.000 0.989 312 E CA 0.583 56.992 56.400 0.015 0.000 0.800 312 E CB -0.144 29.544 29.700 -0.020 0.000 0.746 312 E HN 0.337 nan 8.360 nan 0.000 0.452 313 L N 1.011 122.226 121.223 -0.012 0.000 2.093 313 L HA -0.175 4.166 4.340 0.001 0.000 0.208 313 L C 2.326 179.188 176.870 -0.013 0.000 1.085 313 L CA 1.074 55.894 54.840 -0.033 0.000 0.755 313 L CB -0.297 41.719 42.059 -0.071 0.000 0.904 313 L HN 0.048 nan 8.230 nan 0.000 0.435 314 K N -1.265 119.140 120.400 0.008 0.000 2.217 314 K HA -0.151 4.169 4.320 0.001 0.000 0.202 314 K C 1.971 178.586 176.600 0.026 0.000 1.051 314 K CA 0.780 57.072 56.287 0.009 0.000 0.952 314 K CB -0.194 32.315 32.500 0.014 0.000 0.736 314 K HN 0.431 nan 8.250 nan 0.000 0.453 315 H N 0.414 119.465 119.070 -0.032 0.000 2.384 315 H HA 0.069 4.625 4.556 0.001 0.000 0.300 315 H C 0.108 175.419 175.328 -0.027 0.000 1.057 315 H CA 0.802 56.834 56.048 -0.027 0.000 1.370 315 H CB 0.586 30.334 29.762 -0.024 0.000 1.417 315 H HN -0.061 nan 8.280 nan 0.000 0.527 316 S N 0.811 116.508 115.700 -0.005 0.000 2.528 316 S HA 0.108 4.578 4.470 0.001 0.000 0.303 316 S C 0.205 174.776 174.600 -0.049 0.000 1.123 316 S CA -0.698 57.477 58.200 -0.042 0.000 1.138 316 S CB 0.893 64.119 63.200 0.043 0.000 0.984 316 S HN 0.317 nan 8.310 nan 0.000 0.474 317 D N 3.404 123.762 120.400 -0.071 0.000 2.178 317 D HA -0.108 4.532 4.640 0.001 0.000 0.201 317 D C 1.782 178.056 176.300 -0.042 0.000 0.980 317 D CA 1.219 55.187 54.000 -0.054 0.000 0.842 317 D CB 0.175 40.941 40.800 -0.056 0.000 0.948 317 D HN 0.455 nan 8.370 nan 0.000 0.472 318 V N 0.469 120.360 119.914 -0.038 0.000 2.332 318 V HA -0.212 3.908 4.120 0.001 0.000 0.248 318 V C 2.415 178.493 176.094 -0.026 0.000 1.055 318 V CA 1.381 63.666 62.300 -0.026 0.000 1.038 318 V CB -0.511 31.300 31.823 -0.019 0.000 0.651 318 V HN 0.275 nan 8.190 nan 0.000 0.450 319 L N -0.035 121.170 121.223 -0.030 0.000 2.156 319 L HA -0.038 4.303 4.340 0.001 0.000 0.208 319 L C 2.488 179.315 176.870 -0.071 0.000 1.095 319 L CA 1.782 56.596 54.840 -0.043 0.000 0.770 319 L CB -0.669 41.366 42.059 -0.040 0.000 0.914 319 L HN 0.148 nan 8.230 nan 0.000 0.439 320 R N -0.322 120.139 120.500 -0.066 0.000 2.062 320 R HA -0.143 4.197 4.340 0.001 0.000 0.231 320 R C 2.267 178.525 176.300 -0.070 0.000 1.136 320 R CA 1.718 57.770 56.100 -0.081 0.000 0.948 320 R CB -0.095 30.166 30.300 -0.065 0.000 0.845 320 R HN 0.347 nan 8.270 nan 0.000 0.430 321 K N 0.208 120.581 120.400 -0.045 0.000 2.097 321 K HA -0.188 4.133 4.320 0.001 0.000 0.206 321 K C 2.075 178.663 176.600 -0.021 0.000 1.049 321 K CA 1.460 57.730 56.287 -0.028 0.000 0.933 321 K CB -0.145 32.347 32.500 -0.014 0.000 0.717 321 K HN 0.327 nan 8.250 nan 0.000 0.442 322 E N 1.122 121.311 120.200 -0.019 0.000 2.051 322 E HA -0.195 4.155 4.350 0.001 0.000 0.192 322 E C 2.018 178.628 176.600 0.017 0.000 0.991 322 E CA 1.228 57.628 56.400 0.001 0.000 0.799 322 E CB 0.039 29.738 29.700 -0.001 0.000 0.748 322 E HN 0.271 nan 8.360 nan 0.000 0.449 323 M N 0.227 119.814 119.600 -0.022 0.000 2.229 323 M HA -0.119 4.361 4.480 0.001 0.000 0.264 323 M C 2.362 178.714 176.300 0.085 0.000 1.063 323 M CA 0.943 56.257 55.300 0.024 0.000 1.114 323 M CB -0.061 32.362 32.600 -0.295 0.000 1.387 323 M HN 0.178 nan 8.290 nan 0.000 0.420 324 L N -0.885 120.294 121.223 -0.075 0.000 2.056 324 L HA -0.188 4.153 4.340 0.001 0.000 0.207 324 L C 2.783 179.447 176.870 -0.343 0.000 1.078 324 L CA 1.274 55.947 54.840 -0.279 0.000 0.749 324 L CB -0.667 41.231 42.059 -0.268 0.000 0.901 324 L HN 0.330 nan 8.230 nan 0.000 0.433 325 S N 0.406 116.051 115.700 -0.092 0.000 2.370 325 S HA -0.209 4.261 4.470 0.001 0.000 0.226 325 S C 1.977 176.605 174.600 0.047 0.000 1.033 325 S CA 1.423 59.639 58.200 0.026 0.000 1.011 325 S CB -0.306 62.923 63.200 0.049 0.000 0.852 325 S HN 0.319 nan 8.310 nan 0.000 0.457 326 I N 2.178 122.783 120.570 0.058 0.000 2.142 326 I HA -0.247 3.924 4.170 0.001 0.000 0.240 326 I C 2.911 179.019 176.117 -0.014 0.000 1.078 326 I CA 1.775 63.112 61.300 0.061 0.000 1.343 326 I CB -0.686 37.410 38.000 0.158 0.000 1.046 326 I HN 0.585 nan 8.210 nan 0.000 0.405 327 Q N 0.430 120.202 119.800 -0.046 0.000 2.124 327 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 327 Q C 2.075 178.093 176.000 0.031 0.000 0.977 327 Q CA 1.556 57.286 55.803 -0.120 0.000 0.850 327 Q CB -0.458 28.224 28.738 -0.094 0.000 0.901 327 Q HN 0.525 nan 8.270 nan 0.000 0.429 328 H N 1.336 120.429 119.070 0.039 0.000 2.293 328 H HA -0.069 4.487 4.556 0.001 0.000 0.300 328 H C 1.673 177.031 175.328 0.049 0.000 1.082 328 H CA 1.510 57.592 56.048 0.057 0.000 1.308 328 H CB -0.322 29.469 29.762 0.049 0.000 1.375 328 H HN 0.404 nan 8.280 nan 0.000 0.495 329 D N 0.521 121.021 120.400 0.167 0.000 2.092 329 D HA -0.128 4.513 4.640 0.001 0.000 0.193 329 D C 2.329 178.666 176.300 0.062 0.000 0.994 329 D CA 0.583 54.640 54.000 0.094 0.000 0.828 329 D CB -0.157 40.684 40.800 0.068 0.000 0.963 329 D HN 0.181 nan 8.370 nan 0.000 0.450 330 I N 0.867 121.457 120.570 0.034 0.000 2.454 330 I HA -0.193 3.977 4.170 0.001 0.000 0.254 330 I C 2.517 178.669 176.117 0.058 0.000 1.156 330 I CA 0.542 61.849 61.300 0.012 0.000 1.433 330 I CB -0.833 37.126 38.000 -0.068 0.000 1.082 330 I HN 0.081 nan 8.210 nan 0.000 0.432 331 L N 0.719 122.000 121.223 0.097 0.000 2.056 331 L HA -0.172 4.168 4.340 0.001 0.000 0.207 331 L C 1.976 178.866 176.870 0.032 0.000 1.078 331 L CA 1.657 56.583 54.840 0.145 0.000 0.749 331 L CB -0.373 41.806 42.059 0.201 0.000 0.901 331 L HN 0.206 nan 8.230 nan 0.000 0.433 332 N N -0.303 118.420 118.700 0.039 0.000 2.309 332 N HA -0.210 4.530 4.740 0.001 0.000 0.182 332 N C 1.641 177.144 175.510 -0.010 0.000 1.018 332 N CA 1.111 54.161 53.050 0.000 0.000 0.876 332 N CB -0.021 38.489 38.487 0.038 0.000 0.972 332 N HN 0.429 nan 8.380 nan 0.000 0.434 333 K N 0.232 120.639 120.400 0.013 0.000 2.147 333 K HA -0.032 4.288 4.320 0.001 0.000 0.205 333 K C 1.469 178.073 176.600 0.006 0.000 1.049 333 K CA 1.447 57.742 56.287 0.015 0.000 0.936 333 K CB -0.134 32.382 32.500 0.027 0.000 0.722 333 K HN -0.073 nan 8.250 nan 0.000 0.446 334 T N 0.846 115.394 114.554 -0.011 0.000 2.851 334 T HA 0.039 4.390 4.350 0.001 0.000 0.262 334 T C 1.721 176.372 174.700 -0.082 0.000 1.043 334 T CA 0.898 62.974 62.100 -0.040 0.000 1.140 334 T CB -0.086 68.739 68.868 -0.073 0.000 0.872 334 T HN 0.293 nan 8.240 nan 0.000 0.446 335 R N 1.289 121.690 120.500 -0.166 0.000 2.152 335 R HA 0.061 4.402 4.340 0.001 0.000 0.232 335 R C 2.619 178.901 176.300 -0.030 0.000 1.117 335 R CA 1.034 57.049 56.100 -0.142 0.000 0.981 335 R CB -0.376 29.757 30.300 -0.279 0.000 0.870 335 R HN 0.317 nan 8.270 nan 0.000 0.451 336 A N 1.363 124.168 122.820 -0.026 0.000 2.125 336 A HA -0.137 4.183 4.320 0.001 0.000 0.219 336 A C 1.324 178.907 177.584 -0.001 0.000 1.156 336 A CA 1.143 53.176 52.037 -0.007 0.000 0.671 336 A CB -0.043 18.958 19.000 0.002 0.000 0.794 336 A HN 0.193 nan 8.150 nan 0.000 0.459 337 K N -0.342 120.059 120.400 0.001 0.000 2.570 337 K HA 0.125 4.445 4.320 0.001 0.000 0.210 337 K C 1.334 177.904 176.600 -0.049 0.000 1.048 337 K CA -0.135 56.156 56.287 0.006 0.000 1.167 337 K CB 0.345 32.865 32.500 0.035 0.000 0.892 337 K HN 0.421 nan 8.250 nan 0.000 0.480 338 K N 1.501 121.829 120.400 -0.120 0.000 2.103 338 K HA -0.186 4.135 4.320 0.001 0.000 0.207 338 K C 1.818 178.340 176.600 -0.129 0.000 1.048 338 K CA 1.528 57.602 56.287 -0.355 0.000 0.930 338 K CB -0.001 32.389 32.500 -0.182 0.000 0.716 338 K HN 0.223 nan 8.250 nan 0.000 0.444 339 A N 1.375 124.178 122.820 -0.028 0.000 1.855 339 A HA -0.166 4.154 4.320 0.001 0.000 0.215 339 A C 1.845 179.465 177.584 0.060 0.000 1.191 339 A CA 1.745 53.795 52.037 0.022 0.000 0.613 339 A CB -0.533 18.477 19.000 0.016 0.000 0.829 339 A HN 0.448 nan 8.150 nan 0.000 0.442 340 E N -1.439 118.800 120.200 0.065 0.000 2.209 340 E HA -0.227 4.123 4.350 0.001 0.000 0.196 340 E C 1.546 178.247 176.600 0.168 0.000 0.993 340 E CA 1.377 57.832 56.400 0.093 0.000 0.819 340 E CB -0.273 29.478 29.700 0.085 0.000 0.745 340 E HN 0.863 nan 8.360 nan 0.000 0.477 341 W N 1.225 122.501 121.300 -0.040 0.000 2.476 341 W HA -0.078 4.582 4.660 0.001 0.000 0.281 341 W C 1.814 178.435 176.519 0.171 0.000 1.230 341 W CA 1.019 58.389 57.345 0.042 0.000 1.287 341 W CB 0.149 29.480 29.460 -0.216 0.000 1.108 341 W HN -0.001 nan 8.180 nan 0.000 0.567 342 Q N -0.008 119.937 119.800 0.243 0.000 2.046 342 Q HA -0.205 4.135 4.340 0.001 0.000 0.200 342 Q C 1.735 177.738 176.000 0.005 0.000 0.975 342 Q CA 1.751 57.615 55.803 0.102 0.000 0.836 342 Q CB -0.401 28.406 28.738 0.115 0.000 0.896 342 Q HN 0.166 nan 8.270 nan 0.000 0.428 343 D N 0.578 120.991 120.400 0.022 0.000 2.097 343 D HA -0.139 4.501 4.640 0.001 0.000 0.195 343 D C 1.794 178.054 176.300 -0.067 0.000 0.989 343 D CA 1.448 55.434 54.000 -0.022 0.000 0.827 343 D CB -0.256 40.547 40.800 0.006 0.000 0.966 343 D HN 0.255 nan 8.370 nan 0.000 0.456 344 A N 0.252 123.070 122.820 -0.004 0.000 1.933 344 A HA -0.183 4.137 4.320 0.001 0.000 0.218 344 A C 2.102 179.509 177.584 -0.294 0.000 1.175 344 A CA 1.039 53.077 52.037 0.002 0.000 0.628 344 A CB -0.939 18.206 19.000 0.241 0.000 0.814 344 A HN 0.254 nan 8.150 nan 0.000 0.444 345 F N 0.779 120.275 119.950 -0.756 0.000 2.134 345 F HA -0.112 4.415 4.527 0.000 0.000 0.299 345 F C 2.084 177.429 175.800 -0.758 0.000 1.097 345 F CA 1.923 59.078 58.000 -1.409 0.000 1.264 345 F CB -0.291 37.868 39.000 -1.401 0.000 1.001 345 F HN 0.144 nan 8.300 nan 0.000 0.479 346 K N 0.301 120.341 120.400 -0.601 0.000 1.985 346 K HA -0.231 4.090 4.320 0.001 0.000 0.210 346 K C 2.248 178.565 176.600 -0.472 0.000 1.047 346 K CA 1.760 57.742 56.287 -0.509 0.000 0.932 346 K CB -0.408 31.942 32.500 -0.250 0.000 0.716 346 K HN 0.154 nan 8.250 nan 0.000 0.439 347 K N 0.745 120.947 120.400 -0.330 0.000 2.059 347 K HA -0.230 4.091 4.320 0.001 0.000 0.212 347 K C 2.155 178.581 176.600 -0.289 0.000 1.050 347 K CA 1.636 57.781 56.287 -0.236 0.000 0.927 347 K CB -0.221 32.191 32.500 -0.147 0.000 0.714 347 K HN 0.196 nan 8.250 nan 0.000 0.447 348 A N 1.544 124.124 122.820 -0.400 0.000 1.948 348 A HA -0.154 4.166 4.320 0.001 0.000 0.220 348 A C 1.903 179.213 177.584 -0.457 0.000 1.177 348 A CA 1.802 53.603 52.037 -0.393 0.000 0.636 348 A CB -0.697 17.975 19.000 -0.547 0.000 0.815 348 A HN 0.599 nan 8.150 nan 0.000 0.449 349 I N -5.083 115.035 120.570 -0.752 0.000 3.855 349 I HA 0.216 4.386 4.170 0.001 0.000 0.327 349 I C -0.930 174.757 176.117 -0.718 0.000 1.359 349 I CA -0.109 60.572 61.300 -1.032 0.000 1.142 349 I CB -0.189 37.075 38.000 -1.228 0.000 1.041 349 I HN 0.024 nan 8.210 nan 0.000 0.403 350 D N 2.025 122.200 120.400 -0.375 0.000 2.760 350 D HA -0.110 4.530 4.640 0.001 0.000 0.244 350 D C -0.500 175.687 176.300 -0.188 0.000 1.123 350 D CA 0.762 54.647 54.000 -0.192 0.000 0.719 350 D CB -1.196 39.575 40.800 -0.048 0.000 1.045 350 D HN 0.467 nan 8.370 nan 0.000 0.426 351 L N 0.000 121.096 121.223 -0.212 0.000 2.949 351 L HA 0.000 4.340 4.340 0.001 0.000 0.249 351 L CA 0.000 54.739 54.840 -0.169 0.000 0.813 351 L CB 0.000 41.932 42.059 -0.211 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502