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 1xdl_1_Y DATA FIRST_RESID 5 DATA SEQUENCE PALTQEQKKE LSEIAQSIVA NGKGILAADE SVGTMGNRLQ RIKVENTEEN DATA SEQUENCE RRQFREILFS VDSSINQSIG GVILFHETLY QKDSQGKLFR NILKEKGIVV DATA SEQUENCE GIKLDXXXXX XXXXXXXXXX XGLDGLSERC AQYKKDGVDF GKWRPVXXXX DATA SEQUENCE XXXXSSLAIQ ENANALARYA SICQQNGLVP IVEPEXXXXX XXXLEHCQYV DATA SEQUENCE TEKVLAAVYK ALNDHHVYLE GTLLKPNMVT AXXXXXXXYT PEQVAMATVT DATA SEQUENCE ALHRTVPAAV PGICFLSGGM SEEDATLNLN AINLCPLPKP WKLSFSYGRA DATA SEQUENCE LQASALAAWG GKAANKEATQ EAFMKRAMAN CQAAKGQYVH T 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.270 177.300 -0.050 0.000 1.155 5 P CA 0.000 63.153 63.100 0.088 0.000 0.800 5 P CB 0.000 31.761 31.700 0.102 0.000 0.726 6 A N 3.272 126.008 122.820 -0.139 0.000 1.859 6 A HA -0.073 4.247 4.320 0.000 0.000 0.218 6 A C 1.015 178.527 177.584 -0.119 0.000 1.209 6 A CA 1.593 53.556 52.037 -0.122 0.000 0.639 6 A CB -0.730 18.181 19.000 -0.148 0.000 0.835 6 A HN 0.558 nan 8.150 nan 0.000 0.450 7 L N -2.407 118.712 121.223 -0.173 0.000 2.578 7 L HA 0.584 4.924 4.340 0.000 0.000 0.259 7 L C 0.336 177.121 176.870 -0.142 0.000 1.082 7 L CA -0.365 54.377 54.840 -0.163 0.000 0.843 7 L CB 1.249 43.166 42.059 -0.236 0.000 1.535 7 L HN 0.352 nan 8.230 nan 0.000 0.510 8 T N -3.968 110.500 114.554 -0.143 0.000 2.906 8 T HA 0.255 4.605 4.350 0.000 0.000 0.295 8 T C 0.429 175.048 174.700 -0.135 0.000 1.061 8 T CA -0.863 61.172 62.100 -0.110 0.000 1.000 8 T CB 1.858 70.682 68.868 -0.072 0.000 1.103 8 T HN 0.499 nan 8.240 nan 0.000 0.486 9 Q N 1.135 120.875 119.800 -0.101 0.000 2.165 9 Q HA -0.280 4.060 4.340 0.000 0.000 0.215 9 Q C 1.716 177.657 176.000 -0.099 0.000 1.010 9 Q CA 2.350 58.098 55.803 -0.092 0.000 0.896 9 Q CB -0.342 28.369 28.738 -0.046 0.000 0.956 9 Q HN 0.866 nan 8.270 nan 0.000 0.413 10 E N 0.595 120.748 120.200 -0.078 0.000 2.001 10 E HA -0.205 4.145 4.350 0.000 0.000 0.195 10 E C 2.187 178.734 176.600 -0.087 0.000 1.002 10 E CA 1.044 57.406 56.400 -0.063 0.000 0.819 10 E CB -0.134 29.538 29.700 -0.045 0.000 0.769 10 E HN 0.404 nan 8.360 nan 0.000 0.454 11 Q N 0.595 120.333 119.800 -0.103 0.000 2.197 11 Q HA -0.268 4.072 4.340 0.000 0.000 0.211 11 Q C 2.108 178.001 176.000 -0.179 0.000 0.993 11 Q CA 1.739 57.471 55.803 -0.118 0.000 0.883 11 Q CB -0.142 28.520 28.738 -0.126 0.000 0.916 11 Q HN 0.166 nan 8.270 nan 0.000 0.418 12 K N 0.594 120.808 120.400 -0.311 0.000 1.984 12 K HA -0.150 4.170 4.320 0.000 0.000 0.209 12 K C 2.076 178.584 176.600 -0.154 0.000 1.046 12 K CA 1.109 57.075 56.287 -0.535 0.000 0.934 12 K CB -0.188 31.761 32.500 -0.919 0.000 0.717 12 K HN 0.062 nan 8.250 nan 0.000 0.438 13 K N 1.613 121.960 120.400 -0.088 0.000 2.097 13 K HA -0.317 4.004 4.320 0.000 0.000 0.214 13 K C 2.112 178.723 176.600 0.018 0.000 1.052 13 K CA 2.209 58.494 56.287 -0.004 0.000 0.932 13 K CB -0.084 32.409 32.500 -0.012 0.000 0.716 13 K HN 0.206 nan 8.250 nan 0.000 0.455 14 E N 0.410 120.608 120.200 -0.003 0.000 2.031 14 E HA -0.193 4.158 4.350 0.000 0.000 0.193 14 E C 2.227 178.853 176.600 0.044 0.000 0.994 14 E CA 1.297 57.707 56.400 0.017 0.000 0.800 14 E CB -0.117 29.586 29.700 0.005 0.000 0.752 14 E HN 0.378 nan 8.360 nan 0.000 0.447 15 L N 1.052 122.305 121.223 0.050 0.000 2.012 15 L HA -0.221 4.120 4.340 0.000 0.000 0.210 15 L C 2.915 179.867 176.870 0.135 0.000 1.073 15 L CA 1.659 56.561 54.840 0.104 0.000 0.748 15 L CB -0.717 41.430 42.059 0.146 0.000 0.891 15 L HN 0.285 nan 8.230 nan 0.000 0.431 16 S N -0.853 114.962 115.700 0.192 0.000 2.355 16 S HA -0.225 4.245 4.470 0.000 0.000 0.222 16 S C 1.808 176.453 174.600 0.075 0.000 1.031 16 S CA 1.078 59.370 58.200 0.153 0.000 0.993 16 S CB -0.462 62.863 63.200 0.208 0.000 0.859 16 S HN 0.398 nan 8.310 nan 0.000 0.453 17 E N 0.922 121.161 120.200 0.066 0.000 2.130 17 E HA -0.143 4.207 4.350 0.000 0.000 0.196 17 E C 1.921 178.540 176.600 0.031 0.000 0.998 17 E CA 1.661 58.086 56.400 0.041 0.000 0.806 17 E CB -0.299 29.423 29.700 0.036 0.000 0.738 17 E HN 0.671 nan 8.360 nan 0.000 0.459 18 I N 0.034 120.627 120.570 0.038 0.000 2.333 18 I HA -0.147 4.023 4.170 0.000 0.000 0.246 18 I C 2.543 178.651 176.117 -0.015 0.000 1.106 18 I CA 0.643 61.961 61.300 0.031 0.000 1.411 18 I CB -0.326 37.714 38.000 0.066 0.000 1.082 18 I HN 0.064 nan 8.210 nan 0.000 0.420 19 A N 0.652 123.463 122.820 -0.015 0.000 1.883 19 A HA -0.273 4.047 4.320 0.000 0.000 0.217 19 A C 2.281 179.823 177.584 -0.070 0.000 1.186 19 A CA 1.828 53.826 52.037 -0.064 0.000 0.624 19 A CB -0.674 18.306 19.000 -0.035 0.000 0.822 19 A HN 0.469 nan 8.150 nan 0.000 0.444 20 Q N -0.296 119.486 119.800 -0.030 0.000 2.049 20 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 20 Q C 2.369 178.349 176.000 -0.033 0.000 0.971 20 Q CA 1.669 57.457 55.803 -0.025 0.000 0.833 20 Q CB -0.263 28.473 28.738 -0.002 0.000 0.896 20 Q HN 0.827 nan 8.270 nan 0.000 0.434 21 S N 0.209 115.895 115.700 -0.022 0.000 2.528 21 S HA -0.094 4.376 4.470 0.000 0.000 0.244 21 S C 1.668 176.244 174.600 -0.040 0.000 0.982 21 S CA 0.710 58.900 58.200 -0.018 0.000 0.953 21 S CB -0.347 62.855 63.200 0.003 0.000 0.754 21 S HN 0.309 nan 8.310 nan 0.000 0.529 22 I N 0.989 121.508 120.570 -0.084 0.000 2.852 22 I HA 0.024 4.194 4.170 0.000 0.000 0.264 22 I C 1.748 177.776 176.117 -0.148 0.000 1.179 22 I CA 0.732 61.949 61.300 -0.139 0.000 1.480 22 I CB 0.230 38.066 38.000 -0.273 0.000 1.111 22 I HN 0.389 nan 8.210 nan 0.000 0.441 23 V N -2.935 116.908 119.914 -0.118 0.000 3.477 23 V HA 0.433 4.554 4.120 0.000 0.000 0.297 23 V C 2.255 178.318 176.094 -0.051 0.000 1.433 23 V CA 0.314 62.550 62.300 -0.107 0.000 1.052 23 V CB -0.191 31.573 31.823 -0.099 0.000 0.895 23 V HN 0.159 nan 8.190 nan 0.000 0.438 24 A N 2.654 125.452 122.820 -0.037 0.000 1.913 24 A HA -0.331 3.989 4.320 0.000 0.000 0.236 24 A C 1.130 178.713 177.584 -0.002 0.000 1.760 24 A CA 2.963 54.991 52.037 -0.014 0.000 0.740 24 A CB -1.170 17.824 19.000 -0.009 0.000 0.847 24 A HN 0.863 nan 8.150 nan 0.000 0.508 25 N N -2.271 116.430 118.700 0.001 0.000 2.762 25 N HA 0.472 5.212 4.740 0.000 0.000 0.252 25 N C 0.353 175.880 175.510 0.028 0.000 1.269 25 N CA 0.285 53.344 53.050 0.015 0.000 0.799 25 N CB 1.216 39.713 38.487 0.016 0.000 1.173 25 N HN 0.749 nan 8.380 nan 0.000 0.516 26 G N 0.838 109.659 108.800 0.035 0.000 2.244 26 G HA2 -0.386 3.575 3.960 0.000 0.000 0.274 26 G HA3 -0.386 3.575 3.960 0.000 0.000 0.274 26 G C 0.152 175.101 174.900 0.080 0.000 1.002 26 G CA 0.537 45.678 45.100 0.068 0.000 0.740 26 G HN 0.453 nan 8.290 nan 0.000 0.516 27 K N -0.049 120.357 120.400 0.010 0.000 2.154 27 K HA 0.552 4.872 4.320 0.000 0.000 0.264 27 K C 0.992 177.443 176.600 -0.248 0.000 1.008 27 K CA 0.351 56.619 56.287 -0.031 0.000 0.937 27 K CB 0.877 33.353 32.500 -0.041 0.000 1.002 27 K HN 0.274 nan 8.250 nan 0.000 0.469 28 G N 1.318 109.798 108.800 -0.533 0.000 3.140 28 G HA2 0.603 4.563 3.960 0.000 0.000 0.271 28 G HA3 0.603 4.563 3.960 0.000 0.000 0.271 28 G C -1.053 173.376 174.900 -0.785 0.000 1.370 28 G CA -0.771 43.469 45.100 -1.433 0.000 1.014 28 G HN 0.475 nan 8.290 nan 0.000 0.541 29 I N 0.189 120.317 120.570 -0.736 0.000 2.441 29 I HA 0.366 4.537 4.170 0.000 0.000 0.295 29 I C -0.951 175.172 176.117 0.009 0.000 0.994 29 I CA -0.691 60.476 61.300 -0.223 0.000 1.144 29 I CB 2.050 39.951 38.000 -0.165 0.000 1.314 29 I HN 0.250 nan 8.210 nan 0.000 0.445 30 L N 6.282 127.588 121.223 0.138 0.000 2.309 30 L HA 0.663 5.004 4.340 0.000 0.000 0.282 30 L C -0.029 176.956 176.870 0.191 0.000 1.036 30 L CA -0.093 54.874 54.840 0.211 0.000 0.806 30 L CB 1.521 43.723 42.059 0.238 0.000 1.220 30 L HN 0.655 nan 8.230 nan 0.000 0.429 31 A N 4.785 127.714 122.820 0.182 0.000 2.650 31 A HA 0.670 4.990 4.320 0.000 0.000 0.320 31 A C 0.366 178.017 177.584 0.111 0.000 1.466 31 A CA 0.138 52.263 52.037 0.147 0.000 1.099 31 A CB -0.274 18.813 19.000 0.144 0.000 1.136 31 A HN 1.011 nan 8.150 nan 0.000 0.532 32 A N 2.725 125.623 122.820 0.131 0.000 3.106 32 A HA 0.482 4.803 4.320 0.000 0.000 0.306 32 A C 0.272 177.960 177.584 0.174 0.000 1.192 32 A CA 0.136 52.264 52.037 0.152 0.000 0.994 32 A CB -0.425 18.790 19.000 0.358 0.000 1.107 32 A HN 0.744 nan 8.150 nan 0.000 0.585 33 D N -1.725 118.751 120.400 0.126 0.000 2.513 33 D HA 0.185 4.825 4.640 0.000 0.000 0.222 33 D C -0.236 176.049 176.300 -0.025 0.000 1.210 33 D CA -0.242 53.831 54.000 0.122 0.000 0.825 33 D CB -0.176 40.668 40.800 0.073 0.000 1.037 33 D HN 0.252 nan 8.370 nan 0.000 0.506 34 E N 1.044 121.242 120.200 -0.003 0.000 2.558 34 E HA 0.067 4.417 4.350 0.000 0.000 0.255 34 E C 0.253 176.679 176.600 -0.290 0.000 0.968 34 E CA 0.091 56.438 56.400 -0.088 0.000 0.939 34 E CB 0.559 30.265 29.700 0.010 0.000 0.921 34 E HN 0.166 nan 8.360 nan 0.000 0.477 35 S N 2.190 117.631 115.700 -0.432 0.000 2.572 35 S HA -0.041 4.429 4.470 0.000 0.000 0.267 35 S C 1.468 175.888 174.600 -0.300 0.000 1.361 35 S CA -0.455 57.346 58.200 -0.667 0.000 1.009 35 S CB 0.563 63.517 63.200 -0.409 0.000 0.888 35 S HN 0.385 nan 8.310 nan 0.000 0.553 36 V N 3.903 123.730 119.914 -0.144 0.000 2.380 36 V HA -0.108 4.012 4.120 0.000 0.000 0.251 36 V C 2.516 178.632 176.094 0.037 0.000 1.063 36 V CA 2.313 64.679 62.300 0.110 0.000 1.055 36 V CB -1.732 30.212 31.823 0.201 0.000 0.657 36 V HN 0.975 nan 8.190 nan 0.000 0.455 37 G N -0.337 108.453 108.800 -0.017 0.000 2.404 37 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 37 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 37 G C 1.622 176.507 174.900 -0.025 0.000 1.189 37 G CA 1.267 46.358 45.100 -0.016 0.000 0.789 37 G HN 0.452 nan 8.290 nan 0.000 0.533 38 T N 1.506 116.026 114.554 -0.057 0.000 2.544 38 T HA -0.323 4.027 4.350 0.000 0.000 0.264 38 T C 2.273 176.963 174.700 -0.017 0.000 1.096 38 T CA 1.983 64.053 62.100 -0.049 0.000 1.181 38 T CB -0.418 68.402 68.868 -0.081 0.000 0.864 38 T HN 0.158 nan 8.240 nan 0.000 0.415 39 M N 1.570 121.170 119.600 -0.001 0.000 2.128 39 M HA -0.163 4.318 4.480 0.000 0.000 0.253 39 M C 2.190 178.511 176.300 0.035 0.000 1.079 39 M CA 2.151 57.477 55.300 0.044 0.000 1.082 39 M CB -1.110 31.548 32.600 0.096 0.000 1.335 39 M HN 0.349 nan 8.290 nan 0.000 0.401 40 G N -0.402 108.415 108.800 0.030 0.000 2.421 40 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 40 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 40 G C 1.357 176.256 174.900 -0.001 0.000 1.171 40 G CA 1.087 46.200 45.100 0.021 0.000 0.775 40 G HN 0.575 nan 8.290 nan 0.000 0.543 41 N N 0.822 119.518 118.700 -0.008 0.000 2.094 41 N HA -0.110 4.630 4.740 0.000 0.000 0.191 41 N C 2.297 177.793 175.510 -0.023 0.000 1.023 41 N CA 0.952 53.992 53.050 -0.017 0.000 0.857 41 N CB -0.318 38.157 38.487 -0.020 0.000 1.013 41 N HN 0.211 nan 8.380 nan 0.000 0.426 42 R N 1.297 121.785 120.500 -0.020 0.000 2.096 42 R HA -0.015 4.325 4.340 0.000 0.000 0.229 42 R C 2.495 178.762 176.300 -0.055 0.000 1.134 42 R CA 0.747 56.827 56.100 -0.033 0.000 0.917 42 R CB -1.308 28.977 30.300 -0.024 0.000 0.832 42 R HN 0.284 nan 8.270 nan 0.000 0.430 43 L N 1.512 122.706 121.223 -0.049 0.000 2.357 43 L HA -0.231 4.109 4.340 0.000 0.000 0.220 43 L C 2.642 179.473 176.870 -0.065 0.000 1.123 43 L CA 1.082 55.889 54.840 -0.056 0.000 0.782 43 L CB -0.467 41.595 42.059 0.005 0.000 0.910 43 L HN 0.208 nan 8.230 nan 0.000 0.442 44 Q N 0.753 120.525 119.800 -0.046 0.000 2.123 44 Q HA -0.144 4.196 4.340 0.000 0.000 0.199 44 Q C 2.211 178.178 176.000 -0.054 0.000 0.966 44 Q CA 1.510 57.285 55.803 -0.045 0.000 0.845 44 Q CB -0.015 28.705 28.738 -0.031 0.000 0.907 44 Q HN 0.392 nan 8.270 nan 0.000 0.439 45 R N 0.311 120.779 120.500 -0.054 0.000 2.083 45 R HA -0.087 4.254 4.340 0.000 0.000 0.237 45 R C 2.332 178.591 176.300 -0.067 0.000 1.137 45 R CA 1.811 57.880 56.100 -0.051 0.000 0.951 45 R CB -0.896 29.378 30.300 -0.043 0.000 0.851 45 R HN 0.486 nan 8.270 nan 0.000 0.434 46 I N -0.437 120.078 120.570 -0.091 0.000 3.176 46 I HA 0.038 4.208 4.170 0.000 0.000 0.275 46 I C -0.286 175.748 176.117 -0.138 0.000 1.298 46 I CA 0.440 61.666 61.300 -0.123 0.000 1.445 46 I CB -0.419 37.479 38.000 -0.170 0.000 1.075 46 I HN 0.036 nan 8.210 nan 0.000 0.482 47 K N 0.867 121.202 120.400 -0.108 0.000 3.353 47 K HA -0.064 4.257 4.320 0.000 0.000 0.272 47 K C -0.771 175.759 176.600 -0.116 0.000 1.071 47 K CA 0.117 56.347 56.287 -0.096 0.000 0.789 47 K CB -1.678 30.770 32.500 -0.087 0.000 1.325 47 K HN 0.308 nan 8.250 nan 0.000 0.464 48 V N 0.260 120.105 119.914 -0.114 0.000 3.019 48 V HA 0.367 4.488 4.120 0.000 0.000 0.317 48 V C 0.441 176.506 176.094 -0.049 0.000 1.094 48 V CA -0.941 61.292 62.300 -0.112 0.000 1.000 48 V CB 2.073 33.804 31.823 -0.154 0.000 1.060 48 V HN 0.150 nan 8.190 nan 0.000 0.443 49 E N 1.823 122.007 120.200 -0.028 0.000 2.331 49 E HA 0.211 4.561 4.350 0.000 0.000 0.272 49 E C 0.178 176.797 176.600 0.030 0.000 1.036 49 E CA -0.193 56.208 56.400 0.001 0.000 0.864 49 E CB 0.302 30.006 29.700 0.006 0.000 1.035 49 E HN 0.534 nan 8.360 nan 0.000 0.408 50 N N 2.440 121.162 118.700 0.036 0.000 3.193 50 N HA 0.006 4.746 4.740 0.000 0.000 0.312 50 N C -0.806 174.749 175.510 0.074 0.000 1.261 50 N CA 0.138 53.223 53.050 0.059 0.000 1.208 50 N CB -0.252 38.264 38.487 0.048 0.000 1.471 50 N HN 0.300 nan 8.380 nan 0.000 0.548 51 T N -0.390 114.215 114.554 0.085 0.000 2.729 51 T HA 0.029 4.379 4.350 0.000 0.000 0.298 51 T C 1.355 176.124 174.700 0.114 0.000 1.013 51 T CA -0.441 61.713 62.100 0.089 0.000 0.957 51 T CB 1.328 70.250 68.868 0.089 0.000 1.130 51 T HN 0.367 nan 8.240 nan 0.000 0.526 52 E N -0.115 120.150 120.200 0.110 0.000 2.079 52 E HA -0.075 4.275 4.350 0.000 0.000 0.191 52 E C 1.952 178.639 176.600 0.144 0.000 0.961 52 E CA 0.489 56.964 56.400 0.124 0.000 0.823 52 E CB -0.011 29.750 29.700 0.101 0.000 0.789 52 E HN 0.598 nan 8.360 nan 0.000 0.459 53 E N 1.621 121.898 120.200 0.129 0.000 2.026 53 E HA -0.257 4.093 4.350 0.000 0.000 0.206 53 E C 1.831 178.547 176.600 0.194 0.000 1.028 53 E CA 2.191 58.677 56.400 0.143 0.000 0.845 53 E CB -0.420 29.350 29.700 0.118 0.000 0.772 53 E HN 0.217 nan 8.360 nan 0.000 0.462 54 N N 0.435 119.264 118.700 0.215 0.000 2.106 54 N HA -0.277 4.463 4.740 0.000 0.000 0.200 54 N C 1.886 177.607 175.510 0.352 0.000 1.014 54 N CA 2.058 55.307 53.050 0.331 0.000 0.891 54 N CB -0.486 38.163 38.487 0.270 0.000 1.069 54 N HN 0.253 nan 8.380 nan 0.000 0.490 55 R N 0.788 121.447 120.500 0.265 0.000 2.113 55 R HA -0.121 4.220 4.340 0.000 0.000 0.231 55 R C 2.376 178.802 176.300 0.209 0.000 1.129 55 R CA 1.275 57.523 56.100 0.247 0.000 0.915 55 R CB -0.585 29.848 30.300 0.222 0.000 0.837 55 R HN 0.319 nan 8.270 nan 0.000 0.430 56 R N 0.917 121.547 120.500 0.216 0.000 2.134 56 R HA -0.307 4.034 4.340 0.000 0.000 0.248 56 R C 2.392 178.825 176.300 0.222 0.000 1.143 56 R CA 2.362 58.620 56.100 0.264 0.000 0.957 56 R CB -0.196 30.258 30.300 0.257 0.000 0.867 56 R HN 0.217 nan 8.270 nan 0.000 0.441 57 Q N -0.146 119.744 119.800 0.150 0.000 1.942 57 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 57 Q C 1.795 177.667 176.000 -0.214 0.000 0.987 57 Q CA 2.183 58.017 55.803 0.051 0.000 0.844 57 Q CB -0.714 28.107 28.738 0.138 0.000 0.911 57 Q HN 0.352 nan 8.270 nan 0.000 0.423 58 F N 1.105 120.639 119.950 -0.695 0.000 2.050 58 F HA -0.375 4.152 4.527 0.001 0.000 0.294 58 F C 2.073 177.486 175.800 -0.645 0.000 1.113 58 F CA 2.578 59.908 58.000 -1.117 0.000 1.225 58 F CB -0.689 37.720 39.000 -0.986 0.000 0.953 58 F HN 0.093 nan 8.300 nan 0.000 0.501 59 R N 0.028 120.175 120.500 -0.588 0.000 2.094 59 R HA -0.245 4.095 4.340 0.000 0.000 0.239 59 R C 2.349 178.279 176.300 -0.616 0.000 1.137 59 R CA 1.906 57.544 56.100 -0.771 0.000 0.943 59 R CB -0.833 29.303 30.300 -0.273 0.000 0.850 59 R HN 0.582 nan 8.270 nan 0.000 0.433 60 E N 0.884 120.984 120.200 -0.168 0.000 2.114 60 E HA -0.260 4.090 4.350 0.000 0.000 0.199 60 E C 1.873 178.412 176.600 -0.101 0.000 1.008 60 E CA 1.540 58.030 56.400 0.150 0.000 0.810 60 E CB -0.123 29.770 29.700 0.321 0.000 0.739 60 E HN 0.361 nan 8.360 nan 0.000 0.456 61 I N 0.707 121.090 120.570 -0.312 0.000 2.127 61 I HA -0.327 3.843 4.170 0.000 0.000 0.241 61 I C 2.504 178.334 176.117 -0.478 0.000 1.075 61 I CA 1.051 62.138 61.300 -0.356 0.000 1.334 61 I CB -0.294 37.423 38.000 -0.472 0.000 1.040 61 I HN 0.240 nan 8.210 nan 0.000 0.405 62 L N -0.221 120.487 121.223 -0.858 0.000 1.948 62 L HA -0.224 4.117 4.340 0.000 0.000 0.212 62 L C 2.604 179.021 176.870 -0.755 0.000 1.074 62 L CA 1.602 55.762 54.840 -1.132 0.000 0.753 62 L CB -0.946 40.104 42.059 -1.682 0.000 0.888 62 L HN 0.120 nan 8.230 nan 0.000 0.432 63 F N 0.675 120.330 119.950 -0.493 0.000 2.346 63 F HA -0.195 4.333 4.527 0.001 0.000 0.301 63 F C 2.450 178.172 175.800 -0.131 0.000 1.070 63 F CA 1.216 59.036 58.000 -0.300 0.000 1.407 63 F CB -0.980 37.778 39.000 -0.404 0.000 1.072 63 F HN 0.193 nan 8.300 nan 0.000 0.543 64 S N -1.217 114.491 115.700 0.013 0.000 2.573 64 S HA 0.311 4.781 4.470 0.000 0.000 0.244 64 S C 0.148 174.760 174.600 0.021 0.000 0.984 64 S CA -0.495 57.736 58.200 0.051 0.000 1.001 64 S CB -0.651 62.587 63.200 0.062 0.000 0.788 64 S HN 0.007 nan 8.310 nan 0.000 0.456 65 V N 1.928 121.851 119.914 0.015 0.000 2.834 65 V HA 0.201 4.321 4.120 0.000 0.000 0.301 65 V C 0.129 176.272 176.094 0.083 0.000 1.066 65 V CA -0.489 61.848 62.300 0.060 0.000 1.052 65 V CB 0.795 32.713 31.823 0.159 0.000 1.021 65 V HN 0.494 nan 8.190 nan 0.000 0.480 66 D N 3.256 123.700 120.400 0.074 0.000 3.988 66 D HA -0.153 4.488 4.640 0.000 0.000 0.201 66 D C 1.425 177.763 176.300 0.064 0.000 1.147 66 D CA 1.232 55.269 54.000 0.060 0.000 0.749 66 D CB 0.603 41.434 40.800 0.053 0.000 1.190 66 D HN 0.851 nan 8.370 nan 0.000 0.621 67 S N 2.145 117.877 115.700 0.054 0.000 2.535 67 S HA -0.211 4.259 4.470 0.000 0.000 0.259 67 S C 1.494 176.123 174.600 0.048 0.000 0.977 67 S CA 1.380 59.612 58.200 0.053 0.000 0.962 67 S CB -0.142 63.084 63.200 0.043 0.000 0.742 67 S HN 0.455 nan 8.310 nan 0.000 0.530 68 S N -0.540 115.187 115.700 0.045 0.000 2.577 68 S HA 0.238 4.708 4.470 0.000 0.000 0.219 68 S C 1.180 175.802 174.600 0.036 0.000 0.962 68 S CA -0.121 58.100 58.200 0.035 0.000 0.921 68 S CB -0.197 63.018 63.200 0.026 0.000 0.789 68 S HN 0.491 nan 8.310 nan 0.000 0.497 69 I N 3.434 124.037 120.570 0.055 0.000 2.761 69 I HA 0.027 4.197 4.170 0.000 0.000 0.261 69 I C 1.368 177.523 176.117 0.063 0.000 1.198 69 I CA 0.614 61.950 61.300 0.060 0.000 1.482 69 I CB -0.261 37.817 38.000 0.131 0.000 1.100 69 I HN 0.449 nan 8.210 nan 0.000 0.445 70 N N 0.983 119.720 118.700 0.062 0.000 2.542 70 N HA -0.093 4.648 4.740 0.000 0.000 0.234 70 N C 0.696 176.231 175.510 0.042 0.000 1.257 70 N CA 0.488 53.572 53.050 0.057 0.000 0.883 70 N CB -0.105 38.414 38.487 0.054 0.000 1.197 70 N HN 0.583 nan 8.380 nan 0.000 0.488 71 Q N -1.365 118.458 119.800 0.038 0.000 2.081 71 Q HA 0.253 4.594 4.340 0.000 0.000 0.220 71 Q C 0.097 176.120 176.000 0.038 0.000 0.775 71 Q CA -0.080 55.742 55.803 0.031 0.000 0.983 71 Q CB 0.744 29.497 28.738 0.025 0.000 1.188 71 Q HN 0.290 nan 8.270 nan 0.000 0.458 72 S N -0.294 115.434 115.700 0.047 0.000 2.679 72 S HA 0.308 4.778 4.470 0.000 0.000 0.258 72 S C -0.093 174.578 174.600 0.118 0.000 1.068 72 S CA -0.088 58.162 58.200 0.082 0.000 1.115 72 S CB 1.195 64.418 63.200 0.038 0.000 1.078 72 S HN 0.093 nan 8.310 nan 0.000 0.603 73 I N 1.057 121.670 120.570 0.072 0.000 2.499 73 I HA 0.404 4.574 4.170 0.000 0.000 0.288 73 I C 1.052 177.186 176.117 0.030 0.000 1.048 73 I CA -0.185 61.150 61.300 0.058 0.000 1.062 73 I CB 1.324 39.395 38.000 0.119 0.000 1.238 73 I HN 0.171 nan 8.210 nan 0.000 0.426 74 G N 4.072 112.860 108.800 -0.020 0.000 2.673 74 G HA2 0.408 4.368 3.960 0.000 0.000 0.208 74 G HA3 0.408 4.368 3.960 0.000 0.000 0.208 74 G C 0.498 175.417 174.900 0.032 0.000 1.128 74 G CA 0.290 45.383 45.100 -0.013 0.000 0.805 74 G HN 0.738 nan 8.290 nan 0.000 0.526 75 G N -0.986 107.841 108.800 0.045 0.000 2.718 75 G HA2 0.495 4.456 3.960 0.000 0.000 0.295 75 G HA3 0.495 4.456 3.960 0.000 0.000 0.295 75 G C -2.000 173.040 174.900 0.234 0.000 1.421 75 G CA -0.383 44.834 45.100 0.195 0.000 0.902 75 G HN 0.363 nan 8.290 nan 0.000 0.501 76 V N 2.123 122.202 119.914 0.275 0.000 2.483 76 V HA 0.427 4.547 4.120 0.000 0.000 0.297 76 V C 0.118 176.307 176.094 0.158 0.000 1.027 76 V CA -0.628 61.812 62.300 0.233 0.000 0.855 76 V CB 1.361 33.331 31.823 0.246 0.000 0.995 76 V HN 0.689 nan 8.190 nan 0.000 0.424 77 I N 5.099 125.778 120.570 0.182 0.000 2.581 77 I HA 0.392 4.563 4.170 0.000 0.000 0.288 77 I C -0.308 175.825 176.117 0.027 0.000 1.047 77 I CA -0.101 61.220 61.300 0.034 0.000 1.374 77 I CB 1.112 39.191 38.000 0.130 0.000 1.423 77 I HN 0.385 nan 8.210 nan 0.000 0.549 78 L N 4.656 125.848 121.223 -0.051 0.000 2.333 78 L HA 0.467 4.807 4.340 0.000 0.000 0.263 78 L C -0.796 176.142 176.870 0.112 0.000 1.014 78 L CA -0.787 54.058 54.840 0.007 0.000 0.820 78 L CB 2.372 44.360 42.059 -0.118 0.000 1.352 78 L HN 0.354 nan 8.230 nan 0.000 0.421 79 F N 1.225 121.171 119.950 -0.007 0.000 2.385 79 F HA 0.246 4.773 4.527 0.000 0.000 0.336 79 F C 1.556 177.401 175.800 0.074 0.000 1.100 79 F CA -0.253 57.770 58.000 0.039 0.000 1.116 79 F CB 0.492 39.533 39.000 0.068 0.000 1.166 79 F HN 0.527 nan 8.300 nan 0.000 0.511 80 H N 3.922 122.869 119.070 -0.205 0.000 2.266 80 H HA -0.286 4.270 4.556 0.000 0.000 0.286 80 H C 1.879 177.077 175.328 -0.217 0.000 1.102 80 H CA 2.843 58.767 56.048 -0.207 0.000 1.182 80 H CB -0.214 29.441 29.762 -0.178 0.000 1.345 80 H HN 0.873 nan 8.280 nan 0.000 0.485 81 E N -0.388 119.461 120.200 -0.585 0.000 2.065 81 E HA -0.200 4.150 4.350 0.000 0.000 0.201 81 E C 2.135 178.678 176.600 -0.095 0.000 1.016 81 E CA 2.345 58.593 56.400 -0.253 0.000 0.818 81 E CB -0.262 29.273 29.700 -0.274 0.000 0.749 81 E HN 0.509 nan 8.360 nan 0.000 0.453 82 T N 1.637 116.139 114.554 -0.087 0.000 2.665 82 T HA -0.192 4.158 4.350 0.000 0.000 0.268 82 T C 1.813 176.480 174.700 -0.056 0.000 1.035 82 T CA 1.353 63.471 62.100 0.029 0.000 1.151 82 T CB -0.416 68.486 68.868 0.056 0.000 0.862 82 T HN 0.194 nan 8.240 nan 0.000 0.438 83 L N 0.119 121.211 121.223 -0.219 0.000 2.661 83 L HA -0.101 4.239 4.340 0.000 0.000 0.236 83 L C 0.661 177.059 176.870 -0.787 0.000 1.176 83 L CA 1.476 56.035 54.840 -0.469 0.000 0.836 83 L CB -0.340 41.388 42.059 -0.552 0.000 0.960 83 L HN 0.342 nan 8.230 nan 0.000 0.455 84 Y N -2.244 117.977 120.300 -0.131 0.000 2.675 84 Y HA 0.309 4.859 4.550 0.000 0.000 0.248 84 Y C 0.836 176.676 175.900 -0.099 0.000 1.161 84 Y CA -0.787 57.238 58.100 -0.124 0.000 1.203 84 Y CB 0.118 38.481 38.460 -0.161 0.000 1.262 84 Y HN 0.132 nan 8.280 nan 0.000 0.544 85 Q N 0.927 120.732 119.800 0.009 0.000 2.249 85 Q HA 0.424 4.764 4.340 0.000 0.000 0.226 85 Q C -0.539 175.214 176.000 -0.411 0.000 0.983 85 Q CA -0.516 55.252 55.803 -0.057 0.000 0.930 85 Q CB 1.545 30.389 28.738 0.177 0.000 1.193 85 Q HN 0.130 nan 8.270 nan 0.000 0.508 86 K N 1.581 121.676 120.400 -0.509 0.000 2.371 86 K HA 0.181 4.501 4.320 0.000 0.000 0.251 86 K C -0.947 175.217 176.600 -0.726 0.000 0.934 86 K CA -0.783 55.127 56.287 -0.629 0.000 0.798 86 K CB 1.431 33.754 32.500 -0.296 0.000 1.204 86 K HN 0.642 nan 8.250 nan 0.000 0.427 87 D N 0.568 120.508 120.400 -0.766 0.000 2.363 87 D HA -0.029 4.611 4.640 0.000 0.000 0.240 87 D C 0.207 176.413 176.300 -0.158 0.000 1.236 87 D CA -0.181 53.606 54.000 -0.354 0.000 0.927 87 D CB 0.689 41.421 40.800 -0.114 0.000 1.150 87 D HN 0.293 nan 8.370 nan 0.000 0.458 88 S N -0.416 115.257 115.700 -0.045 0.000 2.626 88 S HA -0.114 4.356 4.470 0.000 0.000 0.245 88 S C 0.757 175.340 174.600 -0.028 0.000 0.973 88 S CA 0.540 58.729 58.200 -0.019 0.000 0.959 88 S CB -0.273 62.939 63.200 0.020 0.000 0.762 88 S HN 0.413 nan 8.310 nan 0.000 0.539 89 Q N -0.695 119.074 119.800 -0.052 0.000 2.135 89 Q HA 0.293 4.633 4.340 0.000 0.000 0.231 89 Q C 1.324 177.286 176.000 -0.064 0.000 0.817 89 Q CA 0.374 56.151 55.803 -0.043 0.000 1.073 89 Q CB 0.532 29.252 28.738 -0.029 0.000 1.176 89 Q HN 0.504 nan 8.270 nan 0.000 0.478 90 G N 1.901 110.646 108.800 -0.090 0.000 2.270 90 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 90 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 90 G C 0.502 175.327 174.900 -0.125 0.000 0.982 90 G CA 1.215 46.255 45.100 -0.100 0.000 0.628 90 G HN 0.353 nan 8.290 nan 0.000 0.544 91 K N 0.188 120.511 120.400 -0.129 0.000 2.276 91 K HA 0.532 4.852 4.320 0.000 0.000 0.259 91 K C 0.418 176.888 176.600 -0.216 0.000 1.001 91 K CA -0.575 55.634 56.287 -0.129 0.000 0.927 91 K CB 0.147 32.597 32.500 -0.085 0.000 0.969 91 K HN 0.166 nan 8.250 nan 0.000 0.490 92 L N 5.440 126.559 121.223 -0.174 0.000 2.257 92 L HA 0.164 4.504 4.340 0.000 0.000 0.290 92 L C 0.639 177.420 176.870 -0.148 0.000 1.044 92 L CA -0.669 54.041 54.840 -0.217 0.000 0.810 92 L CB 0.482 42.449 42.059 -0.153 0.000 1.193 92 L HN 0.795 nan 8.230 nan 0.000 0.425 93 F N 1.840 121.674 119.950 -0.193 0.000 2.111 93 F HA -0.311 4.216 4.527 0.000 0.000 0.300 93 F C 2.525 178.144 175.800 -0.302 0.000 1.088 93 F CA 1.485 59.307 58.000 -0.296 0.000 1.243 93 F CB -0.693 38.009 39.000 -0.498 0.000 0.996 93 F HN 0.524 nan 8.300 nan 0.000 0.483 94 R N 0.468 120.906 120.500 -0.102 0.000 2.119 94 R HA -0.202 4.138 4.340 0.000 0.000 0.246 94 R C 1.981 178.222 176.300 -0.099 0.000 1.146 94 R CA 1.998 58.005 56.100 -0.156 0.000 0.962 94 R CB -0.292 29.888 30.300 -0.200 0.000 0.863 94 R HN 0.250 nan 8.270 nan 0.000 0.442 95 N N -0.410 118.247 118.700 -0.072 0.000 2.387 95 N HA 0.005 4.745 4.740 0.000 0.000 0.176 95 N C 1.804 177.304 175.510 -0.016 0.000 1.022 95 N CA 0.951 53.975 53.050 -0.043 0.000 0.883 95 N CB 0.003 38.465 38.487 -0.041 0.000 1.019 95 N HN 0.208 nan 8.380 nan 0.000 0.435 96 I N 1.477 122.047 120.570 -0.000 0.000 2.145 96 I HA -0.288 3.882 4.170 0.000 0.000 0.244 96 I C 1.886 178.027 176.117 0.041 0.000 1.075 96 I CA 1.280 62.604 61.300 0.040 0.000 1.332 96 I CB -0.130 37.937 38.000 0.113 0.000 1.033 96 I HN 0.078 nan 8.210 nan 0.000 0.410 97 L N -0.060 121.170 121.223 0.012 0.000 2.179 97 L HA -0.149 4.192 4.340 0.000 0.000 0.208 97 L C 2.414 179.296 176.870 0.018 0.000 1.096 97 L CA 0.923 55.774 54.840 0.019 0.000 0.779 97 L CB -0.412 41.621 42.059 -0.043 0.000 0.922 97 L HN 0.155 nan 8.230 nan 0.000 0.443 98 K N 0.122 120.521 120.400 -0.002 0.000 2.366 98 K HA -0.086 4.234 4.320 0.000 0.000 0.198 98 K C 1.727 178.335 176.600 0.013 0.000 1.044 98 K CA 0.696 56.985 56.287 0.004 0.000 0.973 98 K CB 0.308 32.801 32.500 -0.012 0.000 0.767 98 K HN 0.326 nan 8.250 nan 0.000 0.475 99 E N 0.048 120.258 120.200 0.016 0.000 2.127 99 E HA -0.063 4.288 4.350 0.000 0.000 0.191 99 E C 0.736 177.354 176.600 0.029 0.000 0.964 99 E CA 0.463 56.874 56.400 0.019 0.000 0.832 99 E CB 0.285 29.994 29.700 0.016 0.000 0.790 99 E HN 0.011 nan 8.360 nan 0.000 0.465 100 K N 1.055 121.478 120.400 0.039 0.000 3.025 100 K HA 0.034 4.354 4.320 0.000 0.000 0.260 100 K C -0.103 176.527 176.600 0.050 0.000 1.023 100 K CA 0.246 56.562 56.287 0.049 0.000 1.194 100 K CB -0.612 31.928 32.500 0.066 0.000 1.094 100 K HN 0.196 nan 8.250 nan 0.000 0.460 101 G N 1.907 110.731 108.800 0.040 0.000 2.247 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 101 G C -0.326 174.604 174.900 0.050 0.000 0.861 101 G CA 0.467 45.591 45.100 0.040 0.000 1.289 101 G HN 0.489 nan 8.290 nan 0.000 0.403 102 I N 0.526 121.129 120.570 0.056 0.000 2.651 102 I HA 0.123 4.293 4.170 0.000 0.000 0.287 102 I C 0.360 176.525 176.117 0.081 0.000 1.244 102 I CA -1.144 60.201 61.300 0.074 0.000 1.061 102 I CB 2.062 40.118 38.000 0.093 0.000 1.286 102 I HN 0.036 nan 8.210 nan 0.000 0.434 103 V N 6.298 126.278 119.914 0.110 0.000 2.655 103 V HA 0.113 4.234 4.120 0.000 0.000 0.300 103 V C 0.275 176.477 176.094 0.180 0.000 1.044 103 V CA -0.410 61.982 62.300 0.153 0.000 1.095 103 V CB 1.130 33.086 31.823 0.220 0.000 0.952 103 V HN 0.419 nan 8.190 nan 0.000 0.485 104 V N 3.165 123.113 119.914 0.056 0.000 2.439 104 V HA 0.766 4.886 4.120 0.000 0.000 0.282 104 V C 0.700 176.551 176.094 -0.405 0.000 1.039 104 V CA -0.267 61.974 62.300 -0.097 0.000 0.913 104 V CB 1.033 32.774 31.823 -0.137 0.000 0.983 104 V HN 0.972 nan 8.190 nan 0.000 0.460 105 G N 3.145 111.533 108.800 -0.687 0.000 2.420 105 G HA2 0.677 4.637 3.960 0.000 0.000 0.331 105 G HA3 0.677 4.637 3.960 0.000 0.000 0.331 105 G C -1.348 173.158 174.900 -0.656 0.000 1.168 105 G CA -0.588 43.668 45.100 -1.406 0.000 0.936 105 G HN 0.624 nan 8.290 nan 0.000 0.479 106 I N 0.539 120.758 120.570 -0.585 0.000 2.406 106 I HA 0.410 4.581 4.170 0.000 0.000 0.290 106 I C 0.195 176.136 176.117 -0.293 0.000 0.999 106 I CA -1.588 59.451 61.300 -0.435 0.000 1.124 106 I CB 1.626 39.211 38.000 -0.690 0.000 1.289 106 I HN 0.411 nan 8.210 nan 0.000 0.441 107 K N 7.481 127.791 120.400 -0.150 0.000 2.338 107 K HA 0.240 4.561 4.320 0.000 0.000 0.290 107 K C -0.148 176.420 176.600 -0.053 0.000 1.069 107 K CA -0.117 56.139 56.287 -0.051 0.000 0.941 107 K CB 0.401 32.928 32.500 0.046 0.000 1.023 107 K HN 0.800 nan 8.250 nan 0.000 0.477 108 L N 3.096 124.286 121.223 -0.056 0.000 2.611 108 L HA 0.060 4.400 4.340 0.000 0.000 0.229 108 L C 0.277 177.129 176.870 -0.029 0.000 1.137 108 L CA -0.280 54.568 54.840 0.014 0.000 0.901 108 L CB -0.238 41.899 42.059 0.129 0.000 1.098 108 L HN 0.706 nan 8.230 nan 0.000 0.456 127 L N -0.376 121.044 121.223 0.329 0.000 2.492 127 L HA 0.205 4.545 4.340 0.000 0.000 0.223 127 L C 0.430 177.354 176.870 0.089 0.000 1.132 127 L CA -0.012 54.878 54.840 0.083 0.000 0.850 127 L CB -0.144 41.849 42.059 -0.109 0.000 0.966 127 L HN 0.095 nan 8.230 nan 0.000 0.454 128 D N 1.829 122.293 120.400 0.106 0.000 2.458 128 D HA 0.096 4.736 4.640 0.000 0.000 0.243 128 D C 1.083 177.430 176.300 0.078 0.000 1.146 128 D CA 0.994 55.039 54.000 0.075 0.000 0.877 128 D CB 0.995 41.834 40.800 0.065 0.000 1.176 128 D HN 0.241 nan 8.370 nan 0.000 0.461 129 G N 2.422 111.257 108.800 0.059 0.000 2.424 129 G HA2 -0.266 3.694 3.960 0.000 0.000 0.294 129 G HA3 -0.266 3.694 3.960 0.000 0.000 0.294 129 G C 0.732 175.680 174.900 0.080 0.000 0.939 129 G CA 0.457 45.591 45.100 0.056 0.000 1.143 129 G HN 0.502 nan 8.290 nan 0.000 0.507 130 L N 0.110 121.393 121.223 0.100 0.000 2.513 130 L HA 0.372 4.712 4.340 0.000 0.000 0.222 130 L C 2.451 179.404 176.870 0.138 0.000 1.096 130 L CA 1.865 56.793 54.840 0.146 0.000 0.857 130 L CB 0.197 42.365 42.059 0.180 0.000 1.026 130 L HN 0.361 nan 8.230 nan 0.000 0.469 131 S N -0.459 115.298 115.700 0.094 0.000 2.428 131 S HA -0.119 4.351 4.470 0.000 0.000 0.230 131 S C 1.622 176.266 174.600 0.073 0.000 1.014 131 S CA 1.510 59.757 58.200 0.079 0.000 0.957 131 S CB -0.066 63.164 63.200 0.049 0.000 0.784 131 S HN 0.626 nan 8.310 nan 0.000 0.499 132 E N 0.775 121.013 120.200 0.062 0.000 2.190 132 E HA 0.173 4.523 4.350 0.000 0.000 0.191 132 E C 2.080 178.707 176.600 0.044 0.000 0.978 132 E CA 0.297 56.721 56.400 0.041 0.000 0.839 132 E CB -0.272 29.441 29.700 0.023 0.000 0.787 132 E HN 0.396 nan 8.360 nan 0.000 0.473 133 R N 0.267 120.813 120.500 0.077 0.000 2.096 133 R HA -0.114 4.226 4.340 0.000 0.000 0.235 133 R C 1.599 178.013 176.300 0.190 0.000 1.127 133 R CA 1.472 57.631 56.100 0.097 0.000 0.968 133 R CB -0.379 30.030 30.300 0.181 0.000 0.861 133 R HN 0.269 nan 8.270 nan 0.000 0.440 134 C N -0.209 119.239 119.300 0.247 0.000 2.610 134 C HA 0.064 4.525 4.460 0.000 0.000 0.285 134 C C 2.797 177.908 174.990 0.203 0.000 1.267 134 C CA 0.827 60.036 59.018 0.319 0.000 1.716 134 C CB -0.965 26.904 27.740 0.215 0.000 2.117 134 C HN 0.696 nan 8.230 nan 0.000 0.481 135 A N 0.188 123.076 122.820 0.114 0.000 2.082 135 A HA -0.365 3.956 4.320 0.000 0.000 0.224 135 A C 1.921 179.532 177.584 0.046 0.000 1.179 135 A CA 2.766 54.844 52.037 0.068 0.000 0.670 135 A CB -0.758 18.266 19.000 0.040 0.000 0.817 135 A HN 0.769 nan 8.150 nan 0.000 0.475 136 Q N -1.175 118.632 119.800 0.011 0.000 1.941 136 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 136 Q C 1.799 177.786 176.000 -0.022 0.000 0.982 136 Q CA 2.260 58.020 55.803 -0.072 0.000 0.839 136 Q CB -0.739 27.859 28.738 -0.233 0.000 0.904 136 Q HN 0.625 nan 8.270 nan 0.000 0.427 137 Y N 0.962 121.308 120.300 0.078 0.000 2.096 137 Y HA -0.296 4.254 4.550 0.000 0.000 0.278 137 Y C 2.335 178.245 175.900 0.016 0.000 1.192 137 Y CA 1.895 60.026 58.100 0.051 0.000 1.143 137 Y CB -0.795 37.694 38.460 0.048 0.000 0.963 137 Y HN 0.212 nan 8.280 nan 0.000 0.505 138 K N 1.143 121.657 120.400 0.190 0.000 2.059 138 K HA -0.241 4.079 4.320 0.000 0.000 0.212 138 K C 1.811 178.450 176.600 0.066 0.000 1.050 138 K CA 2.061 58.411 56.287 0.104 0.000 0.927 138 K CB -0.368 32.183 32.500 0.085 0.000 0.714 138 K HN 0.246 nan 8.250 nan 0.000 0.447 139 K N -0.456 119.977 120.400 0.055 0.000 2.525 139 K HA -0.041 4.279 4.320 0.000 0.000 0.192 139 K C 0.185 176.802 176.600 0.028 0.000 1.029 139 K CA 0.832 57.138 56.287 0.032 0.000 1.029 139 K CB 0.153 32.665 32.500 0.021 0.000 0.814 139 K HN 0.146 nan 8.250 nan 0.000 0.503 140 D N -1.273 119.152 120.400 0.041 0.000 2.407 140 D HA 0.150 4.790 4.640 0.000 0.000 0.208 140 D C 0.676 176.965 176.300 -0.019 0.000 1.083 140 D CA 0.759 54.774 54.000 0.024 0.000 0.844 140 D CB 1.291 42.127 40.800 0.061 0.000 0.967 140 D HN 0.337 nan 8.370 nan 0.000 0.506 141 G N -0.369 108.429 108.800 -0.004 0.000 2.273 141 G HA2 -0.167 3.793 3.960 0.000 0.000 0.162 141 G HA3 -0.167 3.793 3.960 0.000 0.000 0.162 141 G C 0.052 174.932 174.900 -0.034 0.000 1.006 141 G CA -0.020 45.063 45.100 -0.029 0.000 0.704 141 G HN 0.162 nan 8.290 nan 0.000 0.487 142 V N 0.874 120.782 119.914 -0.011 0.000 2.617 142 V HA 0.661 4.782 4.120 0.000 0.000 0.298 142 V C 0.339 176.434 176.094 0.001 0.000 1.048 142 V CA -0.155 62.114 62.300 -0.051 0.000 0.964 142 V CB 1.808 33.595 31.823 -0.059 0.000 1.004 142 V HN 0.124 nan 8.190 nan 0.000 0.466 143 D N 1.247 121.649 120.400 0.004 0.000 2.510 143 D HA 0.204 4.844 4.640 0.000 0.000 0.234 143 D C -0.274 176.134 176.300 0.180 0.000 1.178 143 D CA 0.452 54.508 54.000 0.092 0.000 0.816 143 D CB 1.167 42.038 40.800 0.117 0.000 1.143 143 D HN 0.530 nan 8.370 nan 0.000 0.526 144 F N -0.440 119.524 119.950 0.023 0.000 2.619 144 F HA 0.742 5.270 4.527 0.000 0.000 0.308 144 F C -0.199 175.621 175.800 0.033 0.000 1.097 144 F CA -0.931 57.086 58.000 0.029 0.000 0.953 144 F CB 1.452 40.465 39.000 0.020 0.000 1.287 144 F HN -0.174 nan 8.300 nan 0.000 0.446 145 G N 1.564 110.518 108.800 0.256 0.000 3.262 145 G HA2 0.650 4.610 3.960 0.000 0.000 0.229 145 G HA3 0.650 4.610 3.960 0.000 0.000 0.229 145 G C -1.974 173.117 174.900 0.318 0.000 1.280 145 G CA -1.095 44.081 45.100 0.126 0.000 0.951 145 G HN 0.786 nan 8.290 nan 0.000 0.589 146 K N -0.423 120.120 120.400 0.238 0.000 2.571 146 K HA 0.252 4.572 4.320 0.000 0.000 0.252 146 K C -2.470 174.078 176.600 -0.086 0.000 0.956 146 K CA -0.664 55.741 56.287 0.196 0.000 0.822 146 K CB 2.418 34.995 32.500 0.127 0.000 1.286 146 K HN 0.575 nan 8.250 nan 0.000 0.439 147 W N 6.498 127.443 121.300 -0.592 0.000 2.715 147 W HA 0.411 5.072 4.660 0.002 0.000 0.331 147 W C -1.583 174.704 176.519 -0.386 0.000 1.031 147 W CA -0.639 56.210 57.345 -0.827 0.000 1.237 147 W CB 1.245 29.536 29.460 -1.948 0.000 1.378 147 W HN 0.690 nan 8.180 nan 0.000 0.454 148 R N 8.190 128.358 120.500 -0.554 0.000 2.265 148 R HA 0.432 4.773 4.340 0.000 0.000 0.328 148 R C -2.326 173.796 176.300 -0.297 0.000 0.969 148 R CA -1.265 54.664 56.100 -0.285 0.000 0.832 148 R CB 1.498 31.662 30.300 -0.227 0.000 1.139 148 R HN 0.151 nan 8.270 nan 0.000 0.457 149 P HA 0.152 nan 4.420 nan 0.000 0.224 149 P C -0.464 176.846 177.300 0.016 0.000 1.784 149 P CA -0.403 62.743 63.100 0.076 0.000 1.198 149 P CB 1.256 33.102 31.700 0.244 0.000 1.654 160 S N 0.836 116.536 115.700 -0.001 0.000 2.393 160 S HA -0.209 4.261 4.470 0.000 0.000 0.234 160 S C 1.762 176.367 174.600 0.007 0.000 1.064 160 S CA 2.107 60.310 58.200 0.006 0.000 1.088 160 S CB -0.774 62.434 63.200 0.013 0.000 0.939 160 S HN 0.836 nan 8.310 nan 0.000 0.448 161 L N 1.937 123.164 121.223 0.007 0.000 1.943 161 L HA -0.071 4.270 4.340 0.000 0.000 0.215 161 L C 2.460 179.335 176.870 0.009 0.000 1.074 161 L CA 2.250 57.096 54.840 0.009 0.000 0.759 161 L CB -1.549 40.515 42.059 0.009 0.000 0.888 161 L HN 0.245 nan 8.230 nan 0.000 0.433 162 A N 0.072 122.896 122.820 0.005 0.000 1.882 162 A HA -0.340 3.980 4.320 0.000 0.000 0.220 162 A C 2.275 179.863 177.584 0.008 0.000 1.253 162 A CA 3.056 55.096 52.037 0.006 0.000 0.664 162 A CB -1.421 17.579 19.000 -0.001 0.000 0.838 162 A HN 0.608 nan 8.150 nan 0.000 0.460 163 I N -0.594 119.977 120.570 0.001 0.000 2.113 163 I HA -0.430 3.740 4.170 0.000 0.000 0.242 163 I C 2.857 178.976 176.117 0.004 0.000 1.057 163 I CA 2.260 63.560 61.300 0.000 0.000 1.314 163 I CB -0.698 37.299 38.000 -0.004 0.000 1.022 163 I HN 0.498 nan 8.210 nan 0.000 0.408 164 Q N 0.095 119.900 119.800 0.008 0.000 2.135 164 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 164 Q C 2.228 178.237 176.000 0.015 0.000 0.981 164 Q CA 1.276 57.087 55.803 0.013 0.000 0.856 164 Q CB -0.126 28.623 28.738 0.018 0.000 0.902 164 Q HN 0.495 nan 8.270 nan 0.000 0.425 165 E N 0.642 120.852 120.200 0.017 0.000 2.028 165 E HA -0.106 4.244 4.350 0.000 0.000 0.191 165 E C 1.750 178.361 176.600 0.018 0.000 0.988 165 E CA 0.778 57.191 56.400 0.021 0.000 0.799 165 E CB -0.317 29.398 29.700 0.026 0.000 0.755 165 E HN 0.380 nan 8.360 nan 0.000 0.447 166 N N 1.193 119.907 118.700 0.022 0.000 2.166 166 N HA -0.124 4.616 4.740 0.000 0.000 0.186 166 N C 1.799 177.303 175.510 -0.009 0.000 1.019 166 N CA 1.225 54.294 53.050 0.031 0.000 0.856 166 N CB -0.300 38.212 38.487 0.042 0.000 0.993 166 N HN 0.106 nan 8.380 nan 0.000 0.426 167 A N 2.144 124.950 122.820 -0.023 0.000 1.842 167 A HA -0.184 4.136 4.320 0.000 0.000 0.217 167 A C 1.931 179.451 177.584 -0.106 0.000 1.206 167 A CA 1.788 53.788 52.037 -0.061 0.000 0.630 167 A CB -1.140 17.839 19.000 -0.035 0.000 0.839 167 A HN 0.450 nan 8.150 nan 0.000 0.447 168 N N -0.003 118.666 118.700 -0.053 0.000 2.443 168 N HA -0.033 4.707 4.740 0.000 0.000 0.184 168 N C 1.765 177.208 175.510 -0.112 0.000 1.037 168 N CA 0.615 53.642 53.050 -0.039 0.000 0.896 168 N CB -0.181 38.365 38.487 0.099 0.000 0.959 168 N HN 0.569 nan 8.380 nan 0.000 0.442 169 A N 1.386 124.143 122.820 -0.105 0.000 1.840 169 A HA -0.021 4.299 4.320 0.000 0.000 0.214 169 A C 2.098 179.515 177.584 -0.277 0.000 1.198 169 A CA 0.732 52.678 52.037 -0.153 0.000 0.608 169 A CB -0.742 18.221 19.000 -0.062 0.000 0.839 169 A HN 0.115 nan 8.150 nan 0.000 0.443 170 L N -0.239 120.860 121.223 -0.207 0.000 2.261 170 L HA -0.205 4.136 4.340 0.000 0.000 0.216 170 L C 2.860 179.570 176.870 -0.266 0.000 1.114 170 L CA 1.135 55.878 54.840 -0.162 0.000 0.777 170 L CB -0.276 41.745 42.059 -0.063 0.000 0.910 170 L HN 0.449 nan 8.230 nan 0.000 0.440 171 A N -0.364 122.222 122.820 -0.391 0.000 1.968 171 A HA -0.127 4.194 4.320 0.000 0.000 0.217 171 A C 2.356 179.653 177.584 -0.479 0.000 1.169 171 A CA 1.031 52.712 52.037 -0.593 0.000 0.638 171 A CB -0.260 18.021 19.000 -1.198 0.000 0.812 171 A HN 0.361 nan 8.150 nan 0.000 0.446 172 R N -1.689 118.608 120.500 -0.338 0.000 2.055 172 R HA -0.083 4.258 4.340 0.000 0.000 0.228 172 R C 2.205 178.391 176.300 -0.191 0.000 1.143 172 R CA 1.463 57.465 56.100 -0.163 0.000 0.945 172 R CB -0.817 29.410 30.300 -0.123 0.000 0.841 172 R HN 0.599 nan 8.270 nan 0.000 0.429 173 Y N 2.235 122.293 120.300 -0.404 0.000 2.228 173 Y HA -0.274 4.276 4.550 0.001 0.000 0.285 173 Y C 1.891 177.678 175.900 -0.189 0.000 1.178 173 Y CA 0.870 58.737 58.100 -0.388 0.000 1.202 173 Y CB -0.653 37.383 38.460 -0.707 0.000 0.974 173 Y HN 0.103 nan 8.280 nan 0.000 0.527 174 A N 0.712 123.183 122.820 -0.581 0.000 1.836 174 A HA -0.177 4.143 4.320 0.000 0.000 0.212 174 A C 2.569 179.983 177.584 -0.282 0.000 1.243 174 A CA 2.695 54.419 52.037 -0.521 0.000 0.620 174 A CB -1.691 17.085 19.000 -0.373 0.000 0.889 174 A HN 0.699 nan 8.150 nan 0.000 0.463 175 S N 0.473 116.072 115.700 -0.170 0.000 2.408 175 S HA -0.311 4.159 4.470 0.000 0.000 0.241 175 S C 1.836 176.398 174.600 -0.064 0.000 1.080 175 S CA 2.096 60.251 58.200 -0.075 0.000 1.109 175 S CB -1.238 61.957 63.200 -0.008 0.000 0.966 175 S HN 0.459 nan 8.310 nan 0.000 0.449 176 I N 1.392 121.924 120.570 -0.064 0.000 2.099 176 I HA -0.242 3.928 4.170 0.000 0.000 0.239 176 I C 2.870 178.980 176.117 -0.011 0.000 1.066 176 I CA 1.534 62.822 61.300 -0.021 0.000 1.324 176 I CB -0.868 37.136 38.000 0.007 0.000 1.037 176 I HN 0.449 nan 8.210 nan 0.000 0.401 177 C N 0.389 119.668 119.300 -0.036 0.000 2.363 177 C HA -0.266 4.195 4.460 0.000 0.000 0.274 177 C C 2.788 177.778 174.990 0.001 0.000 1.183 177 C CA 1.223 60.240 59.018 -0.002 0.000 1.771 177 C CB -1.333 26.366 27.740 -0.068 0.000 2.059 177 C HN 0.534 nan 8.230 nan 0.000 0.455 178 Q N -0.528 119.254 119.800 -0.031 0.000 2.364 178 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 178 Q C 2.116 178.104 176.000 -0.020 0.000 0.970 178 Q CA 1.035 56.829 55.803 -0.015 0.000 0.888 178 Q CB -0.187 28.541 28.738 -0.016 0.000 0.951 178 Q HN 0.635 nan 8.270 nan 0.000 0.469 179 Q N 0.602 120.393 119.800 -0.016 0.000 2.137 179 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 179 Q C 0.295 176.295 176.000 0.000 0.000 0.960 179 Q CA 0.884 56.678 55.803 -0.015 0.000 0.847 179 Q CB 0.448 29.182 28.738 -0.007 0.000 0.915 179 Q HN 0.235 nan 8.270 nan 0.000 0.448 180 N N -0.248 118.464 118.700 0.019 0.000 2.920 180 N HA 0.174 4.914 4.740 0.000 0.000 0.310 180 N C 0.297 175.833 175.510 0.043 0.000 1.384 180 N CA 0.656 53.728 53.050 0.037 0.000 1.083 180 N CB 0.644 39.169 38.487 0.063 0.000 1.389 180 N HN 0.377 nan 8.380 nan 0.000 0.521 181 G N 0.096 108.911 108.800 0.026 0.000 2.485 181 G HA2 -0.357 3.604 3.960 0.000 0.000 0.255 181 G HA3 -0.357 3.604 3.960 0.000 0.000 0.255 181 G C 0.497 175.430 174.900 0.055 0.000 0.992 181 G CA 0.830 45.949 45.100 0.032 0.000 0.643 181 G HN 0.357 nan 8.290 nan 0.000 0.565 182 L N -0.506 120.759 121.223 0.069 0.000 2.425 182 L HA 0.556 4.896 4.340 0.000 0.000 0.225 182 L C 0.900 177.828 176.870 0.098 0.000 1.222 182 L CA 0.030 54.929 54.840 0.098 0.000 0.832 182 L CB 0.630 42.753 42.059 0.107 0.000 1.238 182 L HN 0.038 nan 8.230 nan 0.000 0.533 183 V N 1.035 121.036 119.914 0.146 0.000 2.525 183 V HA 0.367 4.487 4.120 0.000 0.000 0.299 183 V C -2.395 173.751 176.094 0.087 0.000 1.034 183 V CA -1.397 60.965 62.300 0.104 0.000 0.863 183 V CB 1.802 33.688 31.823 0.104 0.000 0.999 183 V HN 0.627 nan 8.190 nan 0.000 0.423 184 P HA 0.251 nan 4.420 nan 0.000 0.276 184 P C -0.262 177.012 177.300 -0.043 0.000 1.253 184 P CA 0.057 63.033 63.100 -0.207 0.000 0.766 184 P CB 1.307 32.715 31.700 -0.486 0.000 0.845 185 I N 5.034 125.710 120.570 0.176 0.000 2.243 185 I HA 0.041 4.211 4.170 0.000 0.000 0.289 185 I C -0.063 176.188 176.117 0.223 0.000 1.140 185 I CA -0.873 60.532 61.300 0.175 0.000 1.289 185 I CB 0.281 38.420 38.000 0.232 0.000 1.498 185 I HN 0.015 nan 8.210 nan 0.000 0.561 186 V N 6.699 126.663 119.914 0.083 0.000 2.539 186 V HA -0.128 3.993 4.120 0.000 0.000 0.294 186 V C 0.856 176.992 176.094 0.071 0.000 0.994 186 V CA 0.719 63.052 62.300 0.055 0.000 1.169 186 V CB -0.020 31.725 31.823 -0.129 0.000 0.898 186 V HN 0.680 nan 8.190 nan 0.000 0.471 187 E N 8.368 128.647 120.200 0.131 0.000 2.916 187 E HA 0.287 4.637 4.350 0.000 0.000 0.217 187 E C -2.153 174.480 176.600 0.055 0.000 1.100 187 E CA -1.820 54.627 56.400 0.078 0.000 0.891 187 E CB 1.269 31.025 29.700 0.093 0.000 1.311 187 E HN 0.553 nan 8.360 nan 0.000 0.421 188 P HA -0.122 nan 4.420 nan 0.000 0.282 188 P C -0.207 177.102 177.300 0.016 0.000 1.273 188 P CA 0.351 63.459 63.100 0.013 0.000 0.809 188 P CB 0.632 32.328 31.700 -0.007 0.000 1.246 199 E N -0.277 120.006 120.200 0.138 0.000 2.271 199 E HA -0.363 3.988 4.350 0.000 0.000 0.209 199 E C 1.668 178.358 176.600 0.150 0.000 1.046 199 E CA 2.130 58.598 56.400 0.114 0.000 0.840 199 E CB -0.149 29.594 29.700 0.072 0.000 0.738 199 E HN 0.701 nan 8.360 nan 0.000 0.470 200 H N 0.242 119.381 119.070 0.115 0.000 2.260 200 H HA -0.092 4.464 4.556 0.000 0.000 0.304 200 H C 2.369 177.747 175.328 0.083 0.000 1.059 200 H CA 1.586 57.706 56.048 0.120 0.000 1.305 200 H CB -0.993 28.813 29.762 0.073 0.000 1.388 200 H HN 0.376 nan 8.280 nan 0.000 0.496 201 C N 1.629 121.061 119.300 0.219 0.000 2.395 201 C HA -0.162 4.298 4.460 0.000 0.000 0.287 201 C C 2.789 177.851 174.990 0.120 0.000 1.281 201 C CA 1.559 60.642 59.018 0.109 0.000 1.818 201 C CB -1.038 26.724 27.740 0.037 0.000 1.990 201 C HN 0.574 nan 8.230 nan 0.000 0.516 202 Q N -1.272 118.616 119.800 0.146 0.000 1.969 202 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 202 Q C 2.116 178.236 176.000 0.201 0.000 0.978 202 Q CA 1.915 57.804 55.803 0.143 0.000 0.830 202 Q CB -0.650 28.164 28.738 0.127 0.000 0.896 202 Q HN 0.908 nan 8.270 nan 0.000 0.431 203 Y N 0.771 121.105 120.300 0.058 0.000 2.069 203 Y HA -0.336 4.214 4.550 0.000 0.000 0.278 203 Y C 2.127 178.070 175.900 0.072 0.000 1.175 203 Y CA 1.374 59.497 58.100 0.038 0.000 1.134 203 Y CB -0.059 38.383 38.460 -0.030 0.000 0.965 203 Y HN -0.041 nan 8.280 nan 0.000 0.498 204 V N 0.303 120.254 119.914 0.062 0.000 2.220 204 V HA -0.379 3.741 4.120 0.000 0.000 0.246 204 V C 2.291 178.393 176.094 0.013 0.000 1.049 204 V CA 2.545 64.812 62.300 -0.056 0.000 1.003 204 V CB -1.350 30.475 31.823 0.003 0.000 0.634 204 V HN 0.500 nan 8.190 nan 0.000 0.444 205 T N -0.233 114.354 114.554 0.056 0.000 2.685 205 T HA -0.285 4.066 4.350 0.000 0.000 0.268 205 T C 1.777 176.517 174.700 0.065 0.000 1.034 205 T CA 2.135 64.268 62.100 0.055 0.000 1.149 205 T CB -0.358 68.550 68.868 0.068 0.000 0.860 205 T HN 0.643 nan 8.240 nan 0.000 0.449 206 E N 0.560 120.819 120.200 0.098 0.000 2.051 206 E HA -0.125 4.225 4.350 0.000 0.000 0.192 206 E C 2.343 178.999 176.600 0.094 0.000 0.991 206 E CA 0.967 57.428 56.400 0.101 0.000 0.799 206 E CB -0.125 29.655 29.700 0.134 0.000 0.748 206 E HN 0.428 nan 8.360 nan 0.000 0.449 207 K N 1.107 121.568 120.400 0.102 0.000 2.009 207 K HA -0.174 4.147 4.320 0.000 0.000 0.210 207 K C 2.182 178.807 176.600 0.041 0.000 1.049 207 K CA 1.588 57.919 56.287 0.074 0.000 0.929 207 K CB -0.118 32.395 32.500 0.023 0.000 0.714 207 K HN -0.039 nan 8.250 nan 0.000 0.440 208 V N 1.979 121.905 119.914 0.019 0.000 2.231 208 V HA -0.318 3.802 4.120 0.000 0.000 0.250 208 V C 2.507 178.616 176.094 0.026 0.000 1.058 208 V CA 2.048 64.355 62.300 0.011 0.000 1.022 208 V CB -0.609 31.215 31.823 0.003 0.000 0.640 208 V HN 0.343 nan 8.190 nan 0.000 0.445 209 L N 0.041 121.293 121.223 0.050 0.000 1.990 209 L HA -0.234 4.107 4.340 0.000 0.000 0.213 209 L C 2.717 179.670 176.870 0.137 0.000 1.072 209 L CA 1.905 56.805 54.840 0.099 0.000 0.755 209 L CB -0.728 41.394 42.059 0.105 0.000 0.889 209 L HN 0.390 nan 8.230 nan 0.000 0.432 210 A N -0.647 122.234 122.820 0.101 0.000 2.024 210 A HA -0.211 4.109 4.320 0.000 0.000 0.220 210 A C 2.391 180.023 177.584 0.079 0.000 1.164 210 A CA 1.865 53.960 52.037 0.096 0.000 0.643 210 A CB -0.664 18.380 19.000 0.073 0.000 0.806 210 A HN 0.497 nan 8.150 nan 0.000 0.451 211 A N -0.631 122.219 122.820 0.050 0.000 1.855 211 A HA 0.109 4.430 4.320 0.000 0.000 0.213 211 A C 2.182 179.763 177.584 -0.006 0.000 1.195 211 A CA 1.419 53.471 52.037 0.025 0.000 0.610 211 A CB -0.976 18.032 19.000 0.013 0.000 0.837 211 A HN 0.388 nan 8.150 nan 0.000 0.444 212 V N -1.181 118.709 119.914 -0.041 0.000 2.250 212 V HA -0.338 3.782 4.120 0.000 0.000 0.250 212 V C 2.404 178.334 176.094 -0.273 0.000 1.060 212 V CA 2.326 64.527 62.300 -0.164 0.000 1.030 212 V CB -1.174 30.520 31.823 -0.214 0.000 0.643 212 V HN 0.648 nan 8.190 nan 0.000 0.445 213 Y N 0.174 120.450 120.300 -0.040 0.000 2.373 213 Y HA -0.110 4.440 4.550 0.000 0.000 0.293 213 Y C 2.384 178.273 175.900 -0.018 0.000 1.129 213 Y CA 1.642 59.718 58.100 -0.040 0.000 1.226 213 Y CB -0.291 38.141 38.460 -0.046 0.000 1.000 213 Y HN 0.203 nan 8.280 nan 0.000 0.549 214 K N 0.759 121.210 120.400 0.085 0.000 2.001 214 K HA -0.123 4.198 4.320 0.000 0.000 0.208 214 K C 2.260 178.889 176.600 0.048 0.000 1.048 214 K CA 1.500 57.827 56.287 0.068 0.000 0.932 214 K CB -0.711 31.822 32.500 0.055 0.000 0.715 214 K HN 0.108 nan 8.250 nan 0.000 0.437 215 A N 0.922 123.748 122.820 0.009 0.000 1.896 215 A HA -0.226 4.095 4.320 0.000 0.000 0.220 215 A C 2.273 179.854 177.584 -0.005 0.000 1.206 215 A CA 2.269 54.309 52.037 0.004 0.000 0.647 215 A CB -1.104 17.838 19.000 -0.096 0.000 0.828 215 A HN 0.360 nan 8.150 nan 0.000 0.455 216 L N -0.582 120.576 121.223 -0.108 0.000 2.079 216 L HA -0.206 4.134 4.340 0.000 0.000 0.210 216 L C 2.357 179.260 176.870 0.053 0.000 1.081 216 L CA 1.816 56.596 54.840 -0.099 0.000 0.752 216 L CB -0.556 41.402 42.059 -0.167 0.000 0.896 216 L HN 0.628 nan 8.230 nan 0.000 0.433 217 N N -0.756 117.992 118.700 0.080 0.000 2.453 217 N HA -0.181 4.559 4.740 0.000 0.000 0.183 217 N C 1.376 176.949 175.510 0.106 0.000 1.041 217 N CA 0.986 54.096 53.050 0.101 0.000 0.900 217 N CB 0.071 38.606 38.487 0.081 0.000 0.961 217 N HN 0.289 nan 8.380 nan 0.000 0.443 218 D N -0.628 119.859 120.400 0.145 0.000 2.144 218 D HA -0.068 4.572 4.640 0.000 0.000 0.207 218 D C 0.956 177.337 176.300 0.136 0.000 0.970 218 D CA 0.947 55.020 54.000 0.121 0.000 0.853 218 D CB -0.589 40.286 40.800 0.127 0.000 1.007 218 D HN 0.566 nan 8.370 nan 0.000 0.469 219 H N -0.029 119.058 119.070 0.028 0.000 2.568 219 H HA -0.035 4.521 4.556 0.001 0.000 0.275 219 H C -0.048 175.350 175.328 0.117 0.000 1.028 219 H CA 0.346 56.418 56.048 0.039 0.000 1.173 219 H CB -0.471 29.287 29.762 -0.006 0.000 1.335 219 H HN 0.453 nan 8.280 nan 0.000 0.614 220 H N -0.308 118.826 119.070 0.108 0.000 2.748 220 H HA -0.150 4.406 4.556 -0.001 0.000 0.322 220 H C -0.451 174.926 175.328 0.082 0.000 1.208 220 H CA -0.307 55.787 56.048 0.076 0.000 1.151 220 H CB -1.142 28.652 29.762 0.053 0.000 1.505 220 H HN 0.044 nan 8.280 nan 0.000 0.429 221 V N 1.187 121.209 119.914 0.180 0.000 3.319 221 V HA -0.110 4.010 4.120 0.000 0.000 0.303 221 V C 0.576 176.751 176.094 0.136 0.000 1.094 221 V CA 0.596 62.945 62.300 0.083 0.000 1.106 221 V CB 0.590 32.419 31.823 0.011 0.000 1.099 221 V HN 0.429 nan 8.190 nan 0.000 0.476 222 Y N 1.906 122.188 120.300 -0.031 0.000 2.931 222 Y HA 0.403 4.953 4.550 0.001 0.000 0.330 222 Y C 0.833 176.738 175.900 0.009 0.000 1.115 222 Y CA -0.530 57.561 58.100 -0.015 0.000 1.283 222 Y CB -0.120 38.312 38.460 -0.047 0.000 1.215 222 Y HN 0.551 nan 8.280 nan 0.000 0.534 223 L N 1.729 122.841 121.223 -0.185 0.000 2.064 223 L HA -0.330 4.011 4.340 0.000 0.000 0.216 223 L C 1.697 178.374 176.870 -0.322 0.000 1.077 223 L CA 1.987 56.728 54.840 -0.165 0.000 0.766 223 L CB -0.064 41.957 42.059 -0.063 0.000 0.890 223 L HN 0.512 nan 8.230 nan 0.000 0.435 224 E N -0.360 119.420 120.200 -0.701 0.000 2.209 224 E HA -0.141 4.209 4.350 0.000 0.000 0.196 224 E C 1.599 177.976 176.600 -0.372 0.000 0.993 224 E CA 1.127 57.160 56.400 -0.611 0.000 0.819 224 E CB -0.245 28.983 29.700 -0.787 0.000 0.745 224 E HN 0.470 nan 8.360 nan 0.000 0.477 225 G N -0.227 108.373 108.800 -0.333 0.000 3.814 225 G HA2 0.157 4.117 3.960 0.000 0.000 0.293 225 G HA3 0.157 4.117 3.960 0.000 0.000 0.293 225 G C -0.005 174.918 174.900 0.039 0.000 1.243 225 G CA -0.216 44.963 45.100 0.132 0.000 1.053 225 G HN 0.012 nan 8.290 nan 0.000 0.562 226 T N -0.284 114.243 114.554 -0.045 0.000 2.762 226 T HA 0.792 5.143 4.350 0.000 0.000 0.272 226 T C -0.819 173.849 174.700 -0.054 0.000 0.982 226 T CA -0.358 61.715 62.100 -0.044 0.000 1.013 226 T CB 1.688 70.533 68.868 -0.039 0.000 1.309 226 T HN -0.005 nan 8.240 nan 0.000 0.572 227 L N 0.717 121.909 121.223 -0.052 0.000 2.775 227 L HA 0.615 4.956 4.340 0.000 0.000 0.263 227 L C -2.064 174.775 176.870 -0.050 0.000 1.017 227 L CA -1.031 53.764 54.840 -0.076 0.000 0.891 227 L CB 2.369 44.352 42.059 -0.126 0.000 1.482 227 L HN 0.425 nan 8.230 nan 0.000 0.410 228 L N 1.898 123.069 121.223 -0.087 0.000 2.438 228 L HA 0.464 4.804 4.340 0.000 0.000 0.270 228 L C -0.852 175.934 176.870 -0.140 0.000 0.972 228 L CA -0.179 54.614 54.840 -0.078 0.000 0.831 228 L CB 1.575 43.594 42.059 -0.067 0.000 1.273 228 L HN 0.544 nan 8.230 nan 0.000 0.405 229 K N 7.014 127.364 120.400 -0.084 0.000 2.655 229 K HA 0.469 4.790 4.320 0.000 0.000 0.213 229 K C -2.542 174.008 176.600 -0.083 0.000 1.126 229 K CA -1.677 54.560 56.287 -0.083 0.000 1.076 229 K CB 0.518 33.019 32.500 0.002 0.000 1.644 229 K HN 0.472 nan 8.250 nan 0.000 0.523 230 P HA 0.053 nan 4.420 nan 0.000 0.276 230 P C -0.966 176.309 177.300 -0.042 0.000 1.244 230 P CA -0.397 62.630 63.100 -0.123 0.000 0.801 230 P CB 0.772 32.352 31.700 -0.200 0.000 1.006 231 N N 0.857 119.580 118.700 0.038 0.000 2.347 231 N HA 0.216 4.957 4.740 0.000 0.000 0.253 231 N C -0.016 175.626 175.510 0.220 0.000 1.274 231 N CA -0.494 52.624 53.050 0.113 0.000 0.941 231 N CB 0.120 38.646 38.487 0.065 0.000 1.200 231 N HN 0.309 nan 8.380 nan 0.000 0.514 232 M N 0.981 120.728 119.600 0.244 0.000 2.084 232 M HA 0.164 4.644 4.480 0.000 0.000 0.351 232 M C -0.722 175.645 176.300 0.112 0.000 1.240 232 M CA -0.911 54.542 55.300 0.254 0.000 1.083 232 M CB 1.314 33.986 32.600 0.119 0.000 1.593 232 M HN 0.372 nan 8.290 nan 0.000 0.463 233 V N 4.444 124.430 119.914 0.121 0.000 2.529 233 V HA -0.045 4.075 4.120 0.000 0.000 0.249 233 V C 0.665 176.745 176.094 -0.023 0.000 1.021 233 V CA 0.464 62.798 62.300 0.057 0.000 1.203 233 V CB -1.729 30.143 31.823 0.082 0.000 1.136 233 V HN 0.922 nan 8.190 nan 0.000 0.474 234 T N 2.056 116.574 114.554 -0.060 0.000 2.906 234 T HA 0.848 5.199 4.350 0.000 0.000 0.295 234 T C -0.109 174.486 174.700 -0.175 0.000 1.061 234 T CA -0.188 61.814 62.100 -0.164 0.000 1.000 234 T CB 2.162 70.951 68.868 -0.132 0.000 1.103 234 T HN 0.648 nan 8.240 nan 0.000 0.486 244 T N -1.646 112.996 114.554 0.147 0.000 2.902 244 T HA 0.425 4.775 4.350 0.000 0.000 0.283 244 T C -2.430 172.307 174.700 0.062 0.000 1.009 244 T CA -2.398 59.743 62.100 0.068 0.000 1.051 244 T CB 2.105 70.991 68.868 0.030 0.000 0.999 244 T HN 0.253 nan 8.240 nan 0.000 0.474 245 P HA -0.188 nan 4.420 nan 0.000 0.218 245 P C 1.267 178.575 177.300 0.015 0.000 1.152 245 P CA 1.201 64.304 63.100 0.005 0.000 0.857 245 P CB 0.090 31.785 31.700 -0.008 0.000 0.787 246 E N -0.541 119.673 120.200 0.023 0.000 2.070 246 E HA -0.231 4.119 4.350 0.000 0.000 0.197 246 E C 2.107 178.732 176.600 0.043 0.000 1.004 246 E CA 1.552 57.967 56.400 0.026 0.000 0.805 246 E CB -0.785 28.928 29.700 0.023 0.000 0.744 246 E HN 0.460 nan 8.360 nan 0.000 0.451 247 Q N -0.273 119.570 119.800 0.073 0.000 2.008 247 Q HA -0.033 4.308 4.340 0.000 0.000 0.196 247 Q C 2.317 178.370 176.000 0.088 0.000 0.973 247 Q CA 1.335 57.204 55.803 0.111 0.000 0.826 247 Q CB -0.266 28.596 28.738 0.207 0.000 0.894 247 Q HN 0.113 nan 8.270 nan 0.000 0.439 248 V N 1.591 121.550 119.914 0.074 0.000 2.428 248 V HA -0.354 3.766 4.120 0.000 0.000 0.255 248 V C 2.180 178.268 176.094 -0.010 0.000 1.080 248 V CA 2.016 64.310 62.300 -0.010 0.000 1.083 248 V CB -1.086 30.719 31.823 -0.031 0.000 0.665 248 V HN 0.453 nan 8.190 nan 0.000 0.461 249 A N -1.138 121.682 122.820 0.000 0.000 1.903 249 A HA -0.072 4.248 4.320 0.000 0.000 0.213 249 A C 2.033 179.640 177.584 0.039 0.000 1.185 249 A CA 1.631 53.663 52.037 -0.008 0.000 0.628 249 A CB -0.435 18.554 19.000 -0.018 0.000 0.830 249 A HN 0.420 nan 8.150 nan 0.000 0.446 250 M N 0.925 120.553 119.600 0.047 0.000 2.605 250 M HA -0.145 4.336 4.480 0.000 0.000 0.269 250 M C 2.191 178.542 176.300 0.084 0.000 1.064 250 M CA 2.238 57.574 55.300 0.059 0.000 1.078 250 M CB -1.222 31.413 32.600 0.059 0.000 1.234 250 M HN 0.419 nan 8.290 nan 0.000 0.483 251 A N -0.962 121.909 122.820 0.085 0.000 1.909 251 A HA -0.324 3.996 4.320 0.000 0.000 0.221 251 A C 2.250 179.906 177.584 0.119 0.000 1.223 251 A CA 3.403 55.498 52.037 0.096 0.000 0.658 251 A CB -1.867 17.177 19.000 0.073 0.000 0.831 251 A HN 0.735 nan 8.150 nan 0.000 0.462 252 T N -0.388 114.234 114.554 0.112 0.000 2.635 252 T HA -0.178 4.172 4.350 0.000 0.000 0.267 252 T C 1.896 176.729 174.700 0.223 0.000 1.040 252 T CA 2.048 64.246 62.100 0.163 0.000 1.156 252 T CB -0.699 68.265 68.868 0.160 0.000 0.863 252 T HN 0.275 nan 8.240 nan 0.000 0.430 253 V N 1.912 121.959 119.914 0.220 0.000 2.270 253 V HA -0.192 3.928 4.120 0.000 0.000 0.245 253 V C 2.801 179.114 176.094 0.364 0.000 1.043 253 V CA 2.154 64.629 62.300 0.292 0.000 1.014 253 V CB -1.738 30.205 31.823 0.199 0.000 0.645 253 V HN 0.583 nan 8.190 nan 0.000 0.447 254 T N 1.086 115.817 114.554 0.296 0.000 2.649 254 T HA -0.328 4.022 4.350 0.000 0.000 0.268 254 T C 2.041 176.991 174.700 0.417 0.000 1.036 254 T CA 2.042 64.423 62.100 0.468 0.000 1.157 254 T CB -0.788 68.235 68.868 0.257 0.000 0.861 254 T HN 0.600 nan 8.240 nan 0.000 0.445 255 A N 1.896 124.861 122.820 0.241 0.000 1.849 255 A HA -0.045 4.276 4.320 0.000 0.000 0.217 255 A C 2.456 180.111 177.584 0.118 0.000 1.202 255 A CA 1.775 53.901 52.037 0.147 0.000 0.629 255 A CB -1.130 17.946 19.000 0.128 0.000 0.834 255 A HN 0.493 nan 8.150 nan 0.000 0.447 256 L N -0.333 120.973 121.223 0.139 0.000 1.990 256 L HA -0.261 4.079 4.340 0.000 0.000 0.213 256 L C 2.730 179.706 176.870 0.178 0.000 1.072 256 L CA 1.825 56.675 54.840 0.018 0.000 0.755 256 L CB -1.064 40.916 42.059 -0.131 0.000 0.889 256 L HN 0.802 nan 8.230 nan 0.000 0.432 257 H N 0.382 119.672 119.070 0.367 0.000 2.561 257 H HA -0.068 4.488 4.556 0.001 0.000 0.278 257 H C 1.909 177.361 175.328 0.206 0.000 1.014 257 H CA 0.876 57.185 56.048 0.436 0.000 1.211 257 H CB -0.043 29.896 29.762 0.295 0.000 1.365 257 H HN 0.347 nan 8.280 nan 0.000 0.594 258 R N 0.166 120.495 120.500 -0.285 0.000 2.265 258 R HA 0.024 4.365 4.340 0.000 0.000 0.194 258 R C 1.697 177.930 176.300 -0.111 0.000 0.931 258 R CA 1.130 57.041 56.100 -0.316 0.000 1.032 258 R CB 0.544 30.718 30.300 -0.209 0.000 0.980 258 R HN 0.571 nan 8.270 nan 0.000 0.497 259 T N -3.784 110.733 114.554 -0.060 0.000 3.176 259 T HA 0.151 4.501 4.350 0.000 0.000 0.259 259 T C 0.571 175.172 174.700 -0.165 0.000 0.978 259 T CA -0.239 61.826 62.100 -0.058 0.000 1.050 259 T CB -0.034 68.826 68.868 -0.013 0.000 1.136 259 T HN -0.191 nan 8.240 nan 0.000 0.465 260 V N 5.012 124.752 119.914 -0.290 0.000 2.421 260 V HA 0.313 4.434 4.120 0.000 0.000 0.271 260 V C -2.206 173.704 176.094 -0.307 0.000 1.031 260 V CA -1.591 60.315 62.300 -0.656 0.000 1.032 260 V CB 0.119 31.400 31.823 -0.904 0.000 1.009 260 V HN 0.340 nan 8.190 nan 0.000 0.477 261 P HA -0.009 nan 4.420 nan 0.000 0.270 261 P C 0.545 177.953 177.300 0.181 0.000 1.216 261 P CA 0.237 63.308 63.100 -0.049 0.000 0.788 261 P CB 0.594 32.231 31.700 -0.105 0.000 0.883 262 A N 1.238 124.158 122.820 0.167 0.000 2.251 262 A HA 0.223 4.543 4.320 0.000 0.000 0.209 262 A C 1.776 179.429 177.584 0.115 0.000 1.187 262 A CA 1.121 53.260 52.037 0.170 0.000 0.823 262 A CB -1.084 17.924 19.000 0.015 0.000 0.846 262 A HN 0.514 nan 8.150 nan 0.000 0.486 263 A N -0.685 122.169 122.820 0.057 0.000 2.081 263 A HA 0.336 4.657 4.320 0.000 0.000 0.214 263 A C 0.859 178.429 177.584 -0.023 0.000 1.158 263 A CA 0.304 52.335 52.037 -0.010 0.000 0.724 263 A CB -0.161 18.806 19.000 -0.056 0.000 0.826 263 A HN 0.224 nan 8.150 nan 0.000 0.463 264 V N 2.956 122.874 119.914 0.007 0.000 2.421 264 V HA 0.067 4.187 4.120 0.000 0.000 0.271 264 V C -0.894 175.234 176.094 0.056 0.000 1.031 264 V CA -0.677 61.608 62.300 -0.026 0.000 1.032 264 V CB 1.125 32.866 31.823 -0.136 0.000 1.009 264 V HN 0.401 nan 8.190 nan 0.000 0.477 265 P HA 0.012 nan 4.420 nan 0.000 0.220 265 P C 0.594 177.936 177.300 0.070 0.000 1.148 265 P CA 1.052 64.179 63.100 0.045 0.000 0.803 265 P CB 0.556 32.254 31.700 -0.003 0.000 0.782 266 G N -0.673 108.133 108.800 0.011 0.000 2.692 266 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 266 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 266 G C -1.558 173.277 174.900 -0.108 0.000 1.423 266 G CA -0.522 44.574 45.100 -0.006 0.000 0.843 266 G HN -0.022 nan 8.290 nan 0.000 0.486 267 I N 1.001 121.498 120.570 -0.122 0.000 2.796 267 I HA 0.167 4.337 4.170 0.000 0.000 0.279 267 I C -0.321 175.622 176.117 -0.290 0.000 1.289 267 I CA -0.507 60.613 61.300 -0.299 0.000 1.021 267 I CB 1.398 39.116 38.000 -0.471 0.000 1.414 267 I HN 0.337 nan 8.210 nan 0.000 0.562 268 C N 4.410 123.591 119.300 -0.199 0.000 2.773 268 C HA 0.196 4.656 4.460 0.000 0.000 0.442 268 C C 0.911 175.896 174.990 -0.010 0.000 1.028 268 C CA -0.708 58.247 59.018 -0.104 0.000 1.164 268 C CB -2.520 25.119 27.740 -0.169 0.000 1.593 268 C HN 0.369 nan 8.230 nan 0.000 0.557 269 F N 1.938 121.937 119.950 0.081 0.000 2.604 269 F HA 0.092 4.619 4.527 0.001 0.000 0.326 269 F C 0.795 176.785 175.800 0.316 0.000 1.070 269 F CA 0.104 58.210 58.000 0.177 0.000 1.303 269 F CB 0.024 39.160 39.000 0.227 0.000 0.974 269 F HN 0.435 nan 8.300 nan 0.000 0.636 270 L N -0.401 121.080 121.223 0.430 0.000 2.334 270 L HA 0.659 4.999 4.340 0.000 0.000 0.270 270 L C 0.647 177.639 176.870 0.205 0.000 1.018 270 L CA -0.318 54.729 54.840 0.345 0.000 0.811 270 L CB 1.632 43.795 42.059 0.173 0.000 1.271 270 L HN 0.561 nan 8.230 nan 0.000 0.443 271 S N -0.371 115.279 115.700 -0.085 0.000 2.502 271 S HA 0.188 4.659 4.470 0.000 0.000 0.215 271 S C 1.294 175.795 174.600 -0.164 0.000 1.009 271 S CA 0.147 58.133 58.200 -0.357 0.000 0.908 271 S CB -0.740 61.938 63.200 -0.870 0.000 0.801 271 S HN 1.351 nan 8.310 nan 0.000 0.505 272 G N 1.242 109.997 108.800 -0.075 0.000 2.064 272 G HA2 0.191 4.151 3.960 0.000 0.000 0.243 272 G HA3 0.191 4.151 3.960 0.000 0.000 0.243 272 G C 1.052 175.918 174.900 -0.058 0.000 0.594 272 G CA 0.140 45.212 45.100 -0.047 0.000 1.003 272 G HN 1.700 nan 8.290 nan 0.000 0.403 273 G N 0.736 109.493 108.800 -0.072 0.000 2.307 273 G HA2 -0.217 3.744 3.960 0.000 0.000 0.210 273 G HA3 -0.217 3.744 3.960 0.000 0.000 0.210 273 G C 0.591 175.448 174.900 -0.072 0.000 1.005 273 G CA 0.119 45.183 45.100 -0.060 0.000 0.634 273 G HN 0.775 nan 8.290 nan 0.000 0.496 274 M N 2.855 122.391 119.600 -0.106 0.000 2.228 274 M HA 0.429 4.910 4.480 0.000 0.000 0.351 274 M C 1.299 177.533 176.300 -0.110 0.000 1.233 274 M CA 0.263 55.497 55.300 -0.110 0.000 1.129 274 M CB 1.091 33.603 32.600 -0.146 0.000 1.604 274 M HN 0.545 nan 8.290 nan 0.000 0.457 275 S N 1.687 117.343 115.700 -0.073 0.000 2.573 275 S HA 0.050 4.520 4.470 0.000 0.000 0.277 275 S C 0.761 175.316 174.600 -0.074 0.000 1.346 275 S CA -0.505 57.662 58.200 -0.055 0.000 1.034 275 S CB 0.632 63.816 63.200 -0.026 0.000 0.879 275 S HN 0.785 nan 8.310 nan 0.000 0.528 276 E N 0.636 120.801 120.200 -0.058 0.000 2.187 276 E HA -0.265 4.086 4.350 0.000 0.000 0.199 276 E C 1.667 178.218 176.600 -0.081 0.000 1.004 276 E CA 1.694 58.054 56.400 -0.067 0.000 0.813 276 E CB -0.133 29.548 29.700 -0.031 0.000 0.736 276 E HN 0.833 nan 8.360 nan 0.000 0.468 277 E N 0.784 120.958 120.200 -0.042 0.000 2.112 277 E HA -0.126 4.224 4.350 0.000 0.000 0.190 277 E C 1.408 177.987 176.600 -0.034 0.000 0.979 277 E CA 1.039 57.432 56.400 -0.013 0.000 0.814 277 E CB 0.132 29.886 29.700 0.089 0.000 0.762 277 E HN 0.174 nan 8.360 nan 0.000 0.460 278 D N 0.026 120.398 120.400 -0.045 0.000 2.149 278 D HA -0.084 4.556 4.640 0.000 0.000 0.201 278 D C 1.700 177.942 176.300 -0.096 0.000 0.972 278 D CA 1.268 55.232 54.000 -0.059 0.000 0.835 278 D CB -0.299 40.469 40.800 -0.054 0.000 0.966 278 D HN 0.284 nan 8.370 nan 0.000 0.476 279 A N 0.527 123.265 122.820 -0.136 0.000 2.019 279 A HA -0.123 4.197 4.320 0.000 0.000 0.219 279 A C 2.294 179.853 177.584 -0.042 0.000 1.164 279 A CA 1.689 53.629 52.037 -0.162 0.000 0.644 279 A CB -0.571 18.184 19.000 -0.408 0.000 0.805 279 A HN 0.193 nan 8.150 nan 0.000 0.449 280 T N 0.062 114.527 114.554 -0.147 0.000 2.894 280 T HA 0.072 4.423 4.350 0.000 0.000 0.258 280 T C 1.822 176.352 174.700 -0.283 0.000 1.043 280 T CA 1.040 62.952 62.100 -0.314 0.000 1.141 280 T CB -0.286 68.201 68.868 -0.634 0.000 0.873 280 T HN 0.351 nan 8.240 nan 0.000 0.449 281 L N 1.271 122.393 121.223 -0.168 0.000 1.994 281 L HA -0.141 4.200 4.340 0.000 0.000 0.208 281 L C 2.486 179.335 176.870 -0.036 0.000 1.071 281 L CA 1.264 56.086 54.840 -0.031 0.000 0.745 281 L CB -0.749 41.306 42.059 -0.005 0.000 0.892 281 L HN 0.195 nan 8.230 nan 0.000 0.431 282 N N 0.082 118.741 118.700 -0.068 0.000 2.084 282 N HA -0.185 4.555 4.740 0.000 0.000 0.190 282 N C 1.629 177.059 175.510 -0.135 0.000 1.030 282 N CA 1.009 54.003 53.050 -0.093 0.000 0.849 282 N CB -0.490 37.931 38.487 -0.110 0.000 1.012 282 N HN 0.117 nan 8.380 nan 0.000 0.423 283 L N 1.250 122.403 121.223 -0.116 0.000 2.017 283 L HA -0.096 4.244 4.340 0.000 0.000 0.208 283 L C 1.758 178.594 176.870 -0.056 0.000 1.073 283 L CA 1.684 56.451 54.840 -0.121 0.000 0.745 283 L CB -1.365 40.693 42.059 -0.002 0.000 0.894 283 L HN 0.158 nan 8.230 nan 0.000 0.432 284 N N -0.095 118.592 118.700 -0.022 0.000 2.013 284 N HA -0.222 4.518 4.740 0.000 0.000 0.195 284 N C 1.891 177.418 175.510 0.028 0.000 1.051 284 N CA 2.278 55.355 53.050 0.045 0.000 0.851 284 N CB -0.503 38.061 38.487 0.128 0.000 1.044 284 N HN 0.484 nan 8.380 nan 0.000 0.422 285 A N 0.886 123.713 122.820 0.012 0.000 1.881 285 A HA -0.240 4.080 4.320 0.000 0.000 0.219 285 A C 2.401 179.982 177.584 -0.006 0.000 1.215 285 A CA 2.100 54.139 52.037 0.004 0.000 0.648 285 A CB -1.376 17.618 19.000 -0.009 0.000 0.832 285 A HN 0.502 nan 8.150 nan 0.000 0.455 286 I N -0.146 120.397 120.570 -0.045 0.000 2.236 286 I HA -0.312 3.858 4.170 0.000 0.000 0.249 286 I C 1.967 178.104 176.117 0.033 0.000 1.102 286 I CA 1.506 62.784 61.300 -0.036 0.000 1.365 286 I CB -0.413 37.475 38.000 -0.186 0.000 1.051 286 I HN 0.384 nan 8.210 nan 0.000 0.420 287 N N 0.201 118.922 118.700 0.035 0.000 2.463 287 N HA 0.035 4.776 4.740 0.000 0.000 0.181 287 N C 1.600 177.133 175.510 0.038 0.000 1.078 287 N CA 0.770 53.855 53.050 0.059 0.000 0.902 287 N CB 0.326 38.855 38.487 0.069 0.000 0.970 287 N HN 0.386 nan 8.380 nan 0.000 0.451 288 L N -0.307 120.932 121.223 0.028 0.000 2.590 288 L HA 0.187 4.528 4.340 0.000 0.000 0.227 288 L C 0.772 177.647 176.870 0.008 0.000 1.099 288 L CA -0.282 54.569 54.840 0.018 0.000 0.872 288 L CB 0.374 42.446 42.059 0.021 0.000 1.088 288 L HN 0.040 nan 8.230 nan 0.000 0.479 289 C N 3.418 122.725 119.300 0.012 0.000 2.596 289 C HA 0.078 4.539 4.460 0.000 0.000 0.414 289 C C -1.073 173.907 174.990 -0.018 0.000 1.396 289 C CA -1.070 57.950 59.018 0.004 0.000 1.698 289 C CB 0.059 27.811 27.740 0.019 0.000 2.572 289 C HN 0.161 nan 8.230 nan 0.000 0.604 290 P HA 0.165 nan 4.420 nan 0.000 0.228 290 P C -0.506 176.745 177.300 -0.082 0.000 1.748 290 P CA 0.327 63.400 63.100 -0.045 0.000 0.909 290 P CB -0.287 31.395 31.700 -0.031 0.000 1.882 291 L N 1.225 122.377 121.223 -0.118 0.000 2.309 291 L HA 0.613 4.953 4.340 0.000 0.000 0.261 291 L C -2.342 174.392 176.870 -0.226 0.000 1.021 291 L CA -2.668 52.034 54.840 -0.231 0.000 0.823 291 L CB 1.733 43.578 42.059 -0.357 0.000 1.366 291 L HN -0.127 nan 8.230 nan 0.000 0.423 292 P HA 0.271 nan 4.420 nan 0.000 0.272 292 P C -1.139 175.960 177.300 -0.336 0.000 1.223 292 P CA -0.123 62.841 63.100 -0.226 0.000 0.784 292 P CB 0.460 32.077 31.700 -0.138 0.000 0.923 293 K N 2.224 122.341 120.400 -0.471 0.000 3.088 293 K HA 0.159 4.479 4.320 0.000 0.000 0.193 293 K C -2.045 173.966 176.600 -0.981 0.000 1.176 293 K CA -0.834 54.930 56.287 -0.872 0.000 0.907 293 K CB 1.191 33.474 32.500 -0.362 0.000 1.139 293 K HN 0.340 nan 8.250 nan 0.000 0.597 294 P HA -0.138 nan 4.420 nan 0.000 0.240 294 P C -0.832 176.081 177.300 -0.645 0.000 1.186 294 P CA 0.596 63.233 63.100 -0.772 0.000 0.755 294 P CB -0.034 31.307 31.700 -0.598 0.000 0.870 295 W N -0.657 120.636 121.300 -0.010 0.000 2.998 295 W HA 0.392 5.052 4.660 -0.000 0.000 0.335 295 W C -0.330 176.189 176.519 -0.000 0.000 1.110 295 W CA -1.411 55.922 57.345 -0.020 0.000 1.230 295 W CB 0.625 30.057 29.460 -0.047 0.000 1.405 295 W HN -0.387 nan 8.180 nan 0.000 0.493 296 K N 3.338 123.884 120.400 0.244 0.000 2.441 296 K HA -0.005 4.316 4.320 0.000 0.000 0.273 296 K C -0.206 176.526 176.600 0.221 0.000 1.090 296 K CA 0.406 56.793 56.287 0.167 0.000 1.158 296 K CB 0.362 32.911 32.500 0.081 0.000 0.847 296 K HN 0.469 nan 8.250 nan 0.000 0.483 297 L N 2.853 124.232 121.223 0.259 0.000 2.288 297 L HA 0.103 4.443 4.340 0.000 0.000 0.283 297 L C 0.993 178.037 176.870 0.289 0.000 1.072 297 L CA -0.118 54.935 54.840 0.355 0.000 0.862 297 L CB 1.000 43.329 42.059 0.449 0.000 1.245 297 L HN 0.549 nan 8.230 nan 0.000 0.432 298 S N 2.533 118.358 115.700 0.208 0.000 2.505 298 S HA 0.748 5.218 4.470 0.000 0.000 0.273 298 S C -0.707 174.009 174.600 0.195 0.000 1.123 298 S CA -0.447 57.817 58.200 0.106 0.000 1.006 298 S CB 0.872 63.970 63.200 -0.169 0.000 1.243 298 S HN 0.316 nan 8.310 nan 0.000 0.498 299 F N -0.481 119.381 119.950 -0.147 0.000 2.591 299 F HA 0.767 5.294 4.527 0.001 0.000 0.309 299 F C -0.445 175.152 175.800 -0.339 0.000 1.098 299 F CA -0.803 56.917 58.000 -0.466 0.000 0.937 299 F CB 1.646 39.878 39.000 -1.280 0.000 1.250 299 F HN 0.276 nan 8.300 nan 0.000 0.447 300 S N 2.856 118.533 115.700 -0.038 0.000 2.112 300 S HA 0.450 4.920 4.470 0.000 0.000 0.151 300 S C -1.351 173.504 174.600 0.425 0.000 1.723 300 S CA -0.301 57.951 58.200 0.087 0.000 1.263 300 S CB -0.362 62.883 63.200 0.074 0.000 1.194 300 S HN 0.658 nan 8.310 nan 0.000 0.419 301 Y N 0.341 120.813 120.300 0.288 0.000 2.453 301 Y HA 0.589 5.140 4.550 0.001 0.000 0.326 301 Y C 1.409 177.413 175.900 0.175 0.000 1.186 301 Y CA -0.964 57.268 58.100 0.221 0.000 1.200 301 Y CB 1.749 40.340 38.460 0.217 0.000 1.247 301 Y HN 0.547 nan 8.280 nan 0.000 0.482 302 G N 0.988 109.960 108.800 0.285 0.000 2.451 302 G HA2 0.004 3.964 3.960 0.000 0.000 0.188 302 G HA3 0.004 3.964 3.960 0.000 0.000 0.188 302 G C 0.944 175.934 174.900 0.149 0.000 1.512 302 G CA -0.306 44.907 45.100 0.188 0.000 0.679 302 G HN 0.470 nan 8.290 nan 0.000 0.640 303 R N 1.736 122.285 120.500 0.082 0.000 2.105 303 R HA 0.131 4.471 4.340 0.000 0.000 0.239 303 R C 2.493 178.816 176.300 0.039 0.000 1.135 303 R CA 1.551 57.679 56.100 0.047 0.000 0.967 303 R CB -1.050 29.249 30.300 -0.002 0.000 0.861 303 R HN 0.345 nan 8.270 nan 0.000 0.442 304 A N 0.105 122.925 122.820 -0.001 0.000 2.216 304 A HA 0.045 4.365 4.320 0.000 0.000 0.214 304 A C 1.749 179.388 177.584 0.092 0.000 1.160 304 A CA 0.930 52.953 52.037 -0.024 0.000 0.725 304 A CB -0.256 18.598 19.000 -0.244 0.000 0.784 304 A HN 0.266 nan 8.150 nan 0.000 0.472 305 L N -2.501 118.825 121.223 0.171 0.000 2.672 305 L HA 0.109 4.449 4.340 0.000 0.000 0.236 305 L C 2.315 179.352 176.870 0.278 0.000 1.092 305 L CA 0.287 55.252 54.840 0.208 0.000 0.887 305 L CB 0.124 42.358 42.059 0.293 0.000 1.168 305 L HN 0.333 nan 8.230 nan 0.000 0.502 306 Q N -0.300 119.638 119.800 0.230 0.000 2.481 306 Q HA 0.161 4.501 4.340 0.000 0.000 0.219 306 Q C 2.373 178.496 176.000 0.205 0.000 0.920 306 Q CA 0.729 56.692 55.803 0.268 0.000 0.915 306 Q CB 0.078 28.991 28.738 0.292 0.000 1.057 306 Q HN 0.367 nan 8.270 nan 0.000 0.581 307 A N 1.789 124.685 122.820 0.127 0.000 1.920 307 A HA -0.391 3.929 4.320 0.000 0.000 0.229 307 A C 2.243 179.877 177.584 0.084 0.000 1.516 307 A CA 3.037 55.120 52.037 0.077 0.000 0.714 307 A CB -1.372 17.654 19.000 0.043 0.000 0.845 307 A HN 0.524 nan 8.150 nan 0.000 0.493 308 S N -0.510 115.249 115.700 0.098 0.000 2.357 308 S HA 0.185 4.656 4.470 0.000 0.000 0.221 308 S C 2.198 176.883 174.600 0.141 0.000 1.031 308 S CA 1.550 59.808 58.200 0.096 0.000 0.982 308 S CB -0.959 62.288 63.200 0.080 0.000 0.853 308 S HN 1.304 nan 8.310 nan 0.000 0.458 309 A N 2.065 125.006 122.820 0.202 0.000 1.883 309 A HA 0.018 4.338 4.320 0.000 0.000 0.217 309 A C 2.286 180.068 177.584 0.331 0.000 1.186 309 A CA 1.749 53.946 52.037 0.267 0.000 0.624 309 A CB -1.071 18.116 19.000 0.311 0.000 0.822 309 A HN 0.513 nan 8.150 nan 0.000 0.444 310 L N -0.265 121.145 121.223 0.311 0.000 2.046 310 L HA -0.053 4.287 4.340 0.000 0.000 0.208 310 L C 2.637 179.562 176.870 0.092 0.000 1.077 310 L CA 2.202 57.093 54.840 0.085 0.000 0.747 310 L CB -0.779 41.174 42.059 -0.176 0.000 0.896 310 L HN 0.347 nan 8.230 nan 0.000 0.432 311 A N -0.982 121.884 122.820 0.078 0.000 2.067 311 A HA 0.049 4.369 4.320 0.000 0.000 0.219 311 A C 2.304 179.929 177.584 0.068 0.000 1.158 311 A CA 1.332 53.395 52.037 0.042 0.000 0.661 311 A CB -0.826 18.194 19.000 0.032 0.000 0.801 311 A HN 0.527 nan 8.150 nan 0.000 0.452 312 A N -2.176 120.724 122.820 0.133 0.000 2.123 312 A HA 0.108 4.428 4.320 0.000 0.000 0.214 312 A C 1.763 179.470 177.584 0.205 0.000 1.152 312 A CA 1.048 53.170 52.037 0.141 0.000 0.728 312 A CB -0.498 18.592 19.000 0.150 0.000 0.814 312 A HN 0.813 nan 8.150 nan 0.000 0.464 313 W N 0.281 121.603 121.300 0.037 0.000 2.539 313 W HA 0.246 4.906 4.660 0.001 0.000 0.299 313 W C 1.558 178.075 176.519 -0.004 0.000 1.165 313 W CA 1.418 58.788 57.345 0.042 0.000 1.400 313 W CB -0.462 29.054 29.460 0.094 0.000 1.123 313 W HN 0.571 nan 8.180 nan 0.000 0.533 314 G N 0.390 109.046 108.800 -0.241 0.000 2.269 314 G HA2 -0.111 3.850 3.960 0.000 0.000 0.277 314 G HA3 -0.111 3.850 3.960 0.000 0.000 0.277 314 G C 1.329 175.733 174.900 -0.826 0.000 1.008 314 G CA 1.412 46.247 45.100 -0.440 0.000 0.774 314 G HN 1.585 nan 8.290 nan 0.000 0.511 315 G N -1.095 106.583 108.800 -1.870 0.000 2.268 315 G HA2 -0.290 3.670 3.960 0.000 0.000 0.240 315 G HA3 -0.290 3.670 3.960 0.000 0.000 0.240 315 G C 0.482 174.863 174.900 -0.866 0.000 1.010 315 G CA 0.795 44.877 45.100 -1.696 0.000 0.618 315 G HN 1.165 nan 8.290 nan 0.000 0.516 316 K N 1.509 121.565 120.400 -0.574 0.000 2.237 316 K HA 0.544 4.864 4.320 0.000 0.000 0.283 316 K C 1.528 178.179 176.600 0.086 0.000 1.080 316 K CA 0.224 56.416 56.287 -0.160 0.000 0.965 316 K CB 0.962 33.405 32.500 -0.095 0.000 1.098 316 K HN 0.477 nan 8.250 nan 0.000 0.434 317 A N 2.825 125.781 122.820 0.226 0.000 2.285 317 A HA -0.190 4.130 4.320 0.000 0.000 0.214 317 A C 1.984 179.696 177.584 0.214 0.000 1.188 317 A CA 1.768 54.012 52.037 0.345 0.000 0.707 317 A CB -0.355 18.800 19.000 0.259 0.000 0.771 317 A HN 0.771 nan 8.150 nan 0.000 0.488 318 A N -0.287 122.619 122.820 0.144 0.000 2.167 318 A HA 0.014 4.335 4.320 0.000 0.000 0.214 318 A C 1.159 178.811 177.584 0.113 0.000 1.151 318 A CA 0.727 52.824 52.037 0.101 0.000 0.735 318 A CB -0.146 18.890 19.000 0.060 0.000 0.802 318 A HN 0.505 nan 8.150 nan 0.000 0.467 319 N N -0.226 118.573 118.700 0.166 0.000 2.389 319 N HA 0.050 4.791 4.740 0.000 0.000 0.260 319 N C 0.959 176.600 175.510 0.218 0.000 1.191 319 N CA 0.002 53.154 53.050 0.170 0.000 0.885 319 N CB 0.541 39.124 38.487 0.160 0.000 1.162 319 N HN 0.589 nan 8.380 nan 0.000 0.512 320 K N 1.673 122.188 120.400 0.191 0.000 2.063 320 K HA -0.181 4.140 4.320 0.000 0.000 0.208 320 K C 1.590 178.244 176.600 0.091 0.000 1.048 320 K CA 1.369 57.735 56.287 0.132 0.000 0.928 320 K CB 0.201 32.757 32.500 0.093 0.000 0.713 320 K HN 0.195 nan 8.250 nan 0.000 0.442 321 E N -0.314 119.938 120.200 0.086 0.000 2.106 321 E HA -0.158 4.192 4.350 0.000 0.000 0.192 321 E C 1.788 178.438 176.600 0.083 0.000 0.984 321 E CA 0.896 57.339 56.400 0.072 0.000 0.806 321 E CB -0.097 29.640 29.700 0.061 0.000 0.750 321 E HN 0.443 nan 8.360 nan 0.000 0.458 322 A N 0.343 123.222 122.820 0.098 0.000 1.902 322 A HA -0.166 4.154 4.320 0.000 0.000 0.217 322 A C 2.368 180.028 177.584 0.127 0.000 1.181 322 A CA 2.016 54.115 52.037 0.103 0.000 0.623 322 A CB -0.942 18.121 19.000 0.105 0.000 0.818 322 A HN 0.327 nan 8.150 nan 0.000 0.443 323 T N 0.296 114.944 114.554 0.158 0.000 2.643 323 T HA -0.188 4.163 4.350 0.000 0.000 0.264 323 T C 1.972 176.756 174.700 0.140 0.000 1.045 323 T CA 1.658 63.865 62.100 0.180 0.000 1.155 323 T CB -0.404 68.581 68.868 0.194 0.000 0.863 323 T HN 0.607 nan 8.240 nan 0.000 0.420 324 Q N 0.350 120.205 119.800 0.090 0.000 2.376 324 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 324 Q C 2.236 178.330 176.000 0.157 0.000 0.986 324 Q CA 0.838 56.709 55.803 0.113 0.000 0.886 324 Q CB -0.039 28.737 28.738 0.064 0.000 0.927 324 Q HN 0.457 nan 8.270 nan 0.000 0.457 325 E N 0.289 120.560 120.200 0.118 0.000 2.042 325 E HA -0.025 4.325 4.350 0.000 0.000 0.189 325 E C 1.962 178.614 176.600 0.087 0.000 0.974 325 E CA 0.920 57.372 56.400 0.087 0.000 0.806 325 E CB -0.240 29.500 29.700 0.066 0.000 0.769 325 E HN 0.298 nan 8.360 nan 0.000 0.451 326 A N 0.611 123.499 122.820 0.113 0.000 2.024 326 A HA -0.176 4.144 4.320 0.000 0.000 0.220 326 A C 1.982 179.644 177.584 0.130 0.000 1.164 326 A CA 1.201 53.302 52.037 0.107 0.000 0.643 326 A CB -0.639 18.437 19.000 0.127 0.000 0.806 326 A HN 0.283 nan 8.150 nan 0.000 0.451 327 F N -0.744 119.214 119.950 0.014 0.000 2.270 327 F HA 0.048 4.575 4.527 0.000 0.000 0.295 327 F C 2.050 177.842 175.800 -0.014 0.000 1.087 327 F CA 1.132 59.126 58.000 -0.010 0.000 1.365 327 F CB -0.112 38.853 39.000 -0.058 0.000 1.056 327 F HN 0.054 nan 8.300 nan 0.000 0.506 328 M N 0.596 120.129 119.600 -0.112 0.000 2.229 328 M HA -0.154 4.326 4.480 0.000 0.000 0.264 328 M C 2.217 178.405 176.300 -0.186 0.000 1.063 328 M CA 1.335 56.516 55.300 -0.200 0.000 1.114 328 M CB -1.030 31.552 32.600 -0.030 0.000 1.387 328 M HN 0.219 nan 8.290 nan 0.000 0.420 329 K N -0.131 120.205 120.400 -0.106 0.000 2.001 329 K HA -0.179 4.141 4.320 0.000 0.000 0.208 329 K C 2.081 178.613 176.600 -0.114 0.000 1.048 329 K CA 1.352 57.595 56.287 -0.074 0.000 0.932 329 K CB 0.133 32.618 32.500 -0.024 0.000 0.715 329 K HN -0.008 nan 8.250 nan 0.000 0.437 330 R N 0.447 120.857 120.500 -0.148 0.000 2.075 330 R HA 0.013 4.354 4.340 0.000 0.000 0.232 330 R C 2.104 178.235 176.300 -0.282 0.000 1.126 330 R CA 1.434 57.429 56.100 -0.174 0.000 0.963 330 R CB -0.911 29.327 30.300 -0.104 0.000 0.858 330 R HN 0.347 nan 8.270 nan 0.000 0.435 331 A N 0.419 122.993 122.820 -0.411 0.000 1.873 331 A HA -0.227 4.093 4.320 0.000 0.000 0.218 331 A C 2.201 179.646 177.584 -0.231 0.000 1.193 331 A CA 2.005 53.800 52.037 -0.403 0.000 0.629 331 A CB -0.522 18.102 19.000 -0.627 0.000 0.826 331 A HN 0.247 nan 8.150 nan 0.000 0.447 332 M N -0.846 118.647 119.600 -0.179 0.000 2.099 332 M HA -0.110 4.370 4.480 0.000 0.000 0.262 332 M C 2.605 178.866 176.300 -0.064 0.000 1.067 332 M CA 1.304 56.553 55.300 -0.086 0.000 1.124 332 M CB -0.517 32.049 32.600 -0.056 0.000 1.353 332 M HN 0.495 nan 8.290 nan 0.000 0.410 333 A N 1.120 123.897 122.820 -0.072 0.000 1.884 333 A HA -0.243 4.077 4.320 0.000 0.000 0.219 333 A C 1.751 179.243 177.584 -0.152 0.000 1.197 333 A CA 2.577 54.606 52.037 -0.014 0.000 0.637 333 A CB -1.153 17.802 19.000 -0.075 0.000 0.827 333 A HN 0.555 nan 8.150 nan 0.000 0.450 334 N N -1.499 116.980 118.700 -0.369 0.000 2.494 334 N HA -0.055 4.685 4.740 0.000 0.000 0.182 334 N C 1.378 176.663 175.510 -0.376 0.000 1.076 334 N CA 0.922 53.603 53.050 -0.615 0.000 0.908 334 N CB -0.499 37.177 38.487 -1.351 0.000 0.967 334 N HN 0.617 nan 8.380 nan 0.000 0.449 335 C N 0.557 119.780 119.300 -0.129 0.000 2.448 335 C HA 0.050 4.511 4.460 0.000 0.000 0.280 335 C C 2.152 177.192 174.990 0.083 0.000 1.398 335 C CA 0.540 59.618 59.018 0.100 0.000 1.774 335 C CB -0.742 27.047 27.740 0.080 0.000 1.888 335 C HN 0.435 nan 8.230 nan 0.000 0.519 336 Q N 0.659 120.497 119.800 0.063 0.000 2.123 336 Q HA 0.030 4.370 4.340 0.000 0.000 0.196 336 Q C 2.582 178.659 176.000 0.129 0.000 0.958 336 Q CA 1.421 57.292 55.803 0.115 0.000 0.841 336 Q CB -0.458 28.391 28.738 0.185 0.000 0.915 336 Q HN 0.722 nan 8.270 nan 0.000 0.455 337 A N 1.671 124.543 122.820 0.087 0.000 1.978 337 A HA -0.103 4.218 4.320 0.000 0.000 0.220 337 A C 2.318 179.951 177.584 0.081 0.000 1.170 337 A CA 1.572 53.644 52.037 0.059 0.000 0.636 337 A CB -0.622 18.329 19.000 -0.083 0.000 0.810 337 A HN 0.377 nan 8.150 nan 0.000 0.448 338 A N -0.943 121.945 122.820 0.115 0.000 2.067 338 A HA -0.052 4.268 4.320 0.000 0.000 0.219 338 A C 1.885 179.538 177.584 0.114 0.000 1.158 338 A CA 1.761 53.895 52.037 0.162 0.000 0.661 338 A CB -0.209 18.934 19.000 0.239 0.000 0.801 338 A HN 0.455 nan 8.150 nan 0.000 0.452 339 K N -1.611 118.846 120.400 0.096 0.000 2.373 339 K HA 0.305 4.625 4.320 0.000 0.000 0.202 339 K C 0.935 177.575 176.600 0.067 0.000 1.025 339 K CA 0.511 56.842 56.287 0.072 0.000 1.115 339 K CB 0.301 32.838 32.500 0.062 0.000 0.858 339 K HN 0.482 nan 8.250 nan 0.000 0.525 340 G N 1.641 110.489 108.800 0.080 0.000 2.244 340 G HA2 -0.361 3.599 3.960 0.000 0.000 0.274 340 G HA3 -0.361 3.599 3.960 0.000 0.000 0.274 340 G C 0.553 175.497 174.900 0.073 0.000 1.002 340 G CA 0.791 45.936 45.100 0.076 0.000 0.740 340 G HN 0.469 nan 8.290 nan 0.000 0.516 341 Q N -1.632 118.216 119.800 0.080 0.000 2.319 341 Q HA 0.218 4.558 4.340 0.000 0.000 0.202 341 Q C 0.596 176.629 176.000 0.054 0.000 0.896 341 Q CA -0.502 55.331 55.803 0.050 0.000 0.942 341 Q CB 0.515 29.275 28.738 0.037 0.000 1.083 341 Q HN 0.653 nan 8.270 nan 0.000 0.510 342 Y N 1.188 121.490 120.300 0.003 0.000 2.544 342 Y HA 0.129 4.679 4.550 0.000 0.000 0.330 342 Y C -0.438 175.472 175.900 0.017 0.000 1.136 342 Y CA -0.379 57.722 58.100 0.001 0.000 1.417 342 Y CB 0.719 39.178 38.460 -0.002 0.000 1.229 342 Y HN -0.173 nan 8.280 nan 0.000 0.532 343 V N 8.441 127.861 119.914 -0.824 0.000 2.293 343 V HA 0.248 4.368 4.120 0.000 0.000 0.275 343 V C -0.568 175.055 176.094 -0.785 0.000 1.021 343 V CA -0.479 61.487 62.300 -0.556 0.000 0.815 343 V CB -0.069 31.568 31.823 -0.310 0.000 1.025 343 V HN 0.913 nan 8.190 nan 0.000 0.448 344 H N 4.604 123.397 119.070 -0.462 0.000 2.551 344 H HA 0.474 5.030 4.556 0.000 0.000 0.358 344 H C -0.011 175.264 175.328 -0.088 0.000 1.151 344 H CA 0.267 56.249 56.048 -0.109 0.000 1.374 344 H CB 1.809 31.712 29.762 0.236 0.000 1.473 344 H HN 0.708 nan 8.280 nan 0.000 0.574 345 T N 0.000 114.491 114.554 -0.105 0.000 3.816 345 T HA 0.000 4.350 4.350 0.000 0.000 0.228 345 T CA 0.000 62.131 62.100 0.052 0.000 1.349 345 T CB 0.000 68.817 68.868 -0.086 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658