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 3h8s_1_A DATA FIRST_RESID 11 DATA SEQUENCE YKEGICLINF SQIALSTALV NFPDKEKINL SMVRHLILNS IKFNVKKAKT DATA SEQUENCE LGYTKIVLCI DNAKSGYWRR DFAYYYKKXX XXXXXXXTWD WEGYFESSHK DATA SEQUENCE VIDELKAYMP YIVMDIDKYE ADDHIAVLVK KFSLEGHKIL IISSDGDFTQ DATA SEQUENCE LHKYPNVKQW SPMHKKWVKI XXGSAEIDCM TKILKGDKKD NVASVKVRSD DATA SEQUENCE FWFTRVEGER TPSMKTSIVE AIANDREQAK VLLTESEYNR YKENLVLIDF DATA SEQUENCE DYIPDNIASN IVNYYNSYKL PPRGKIYSYF VKAGLSKLTN SINEF 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.877 175.900 -0.038 0.000 1.272 11 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 11 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 12 K N 2.638 122.965 120.400 -0.122 0.000 2.425 12 K HA 0.286 4.559 4.320 -0.078 0.000 0.259 12 K C -0.766 175.803 176.600 -0.052 0.000 0.978 12 K CA -0.464 55.640 56.287 -0.305 0.000 0.883 12 K CB 1.519 33.590 32.500 -0.715 0.000 1.110 12 K HN 0.506 nan 8.250 nan 0.000 0.436 13 E N 1.404 121.701 120.200 0.163 0.000 2.354 13 E HA 0.211 4.514 4.350 -0.078 0.000 0.269 13 E C -0.028 176.655 176.600 0.138 0.000 1.036 13 E CA -0.408 56.062 56.400 0.116 0.000 0.876 13 E CB 0.715 30.463 29.700 0.080 0.000 1.009 13 E HN 0.637 nan 8.360 nan 0.000 0.416 14 G N 4.613 113.431 108.800 0.030 0.000 2.343 14 G HA2 0.292 4.205 3.960 -0.078 0.000 0.254 14 G HA3 0.292 4.205 3.960 -0.078 0.000 0.254 14 G C -0.262 174.709 174.900 0.119 0.000 1.277 14 G CA -0.313 44.812 45.100 0.041 0.000 0.909 14 G HN 0.506 nan 8.290 nan 0.000 0.502 15 I N 1.844 122.507 120.570 0.155 0.000 2.378 15 I HA 0.244 4.367 4.170 -0.078 0.000 0.291 15 I C -0.055 176.094 176.117 0.054 0.000 0.992 15 I CA -0.661 60.643 61.300 0.007 0.000 1.154 15 I CB 1.885 39.736 38.000 -0.248 0.000 1.315 15 I HN 0.416 nan 8.210 nan 0.000 0.448 16 C N 8.184 127.487 119.300 0.005 0.000 2.298 16 C HA 0.640 5.053 4.460 -0.078 0.000 0.323 16 C C -0.342 174.599 174.990 -0.082 0.000 1.284 16 C CA -0.537 58.430 59.018 -0.086 0.000 1.577 16 C CB -0.241 27.462 27.740 -0.063 0.000 2.249 16 C HN 0.695 nan 8.230 nan 0.000 0.497 17 L N 7.417 128.575 121.223 -0.108 0.000 2.287 17 L HA 0.585 4.878 4.340 -0.078 0.000 0.287 17 L C -0.200 176.612 176.870 -0.098 0.000 1.022 17 L CA -0.181 54.607 54.840 -0.086 0.000 0.814 17 L CB 1.252 43.255 42.059 -0.092 0.000 1.217 17 L HN 0.572 nan 8.230 nan 0.000 0.420 18 I N 2.848 123.390 120.570 -0.046 0.000 2.362 18 I HA 0.208 4.331 4.170 -0.078 0.000 0.289 18 I C 0.159 176.315 176.117 0.066 0.000 0.994 18 I CA -0.600 60.704 61.300 0.006 0.000 1.158 18 I CB 1.583 39.612 38.000 0.049 0.000 1.315 18 I HN 0.509 nan 8.210 nan 0.000 0.451 19 N N 5.597 124.328 118.700 0.051 0.000 2.971 19 N HA -0.019 4.674 4.740 -0.078 0.000 0.294 19 N C 0.592 176.216 175.510 0.190 0.000 1.210 19 N CA 0.215 53.346 53.050 0.135 0.000 1.157 19 N CB -0.169 38.411 38.487 0.156 0.000 1.450 19 N HN 0.512 nan 8.380 nan 0.000 0.527 20 F N 1.591 121.579 119.950 0.064 0.000 2.186 20 F HA -0.085 4.394 4.527 -0.080 0.000 0.299 20 F C 2.154 178.015 175.800 0.101 0.000 1.090 20 F CA 1.006 59.043 58.000 0.062 0.000 1.307 20 F CB -0.130 38.892 39.000 0.036 0.000 1.019 20 F HN 0.303 nan 8.300 nan 0.000 0.489 21 S N -0.031 115.767 115.700 0.163 0.000 2.370 21 S HA -0.321 4.103 4.470 -0.078 0.000 0.226 21 S C 2.017 176.647 174.600 0.050 0.000 1.033 21 S CA 1.604 59.877 58.200 0.122 0.000 1.011 21 S CB -0.581 62.751 63.200 0.220 0.000 0.852 21 S HN 0.625 nan 8.310 nan 0.000 0.457 22 Q N 0.799 120.639 119.800 0.065 0.000 2.020 22 Q HA -0.127 4.167 4.340 -0.078 0.000 0.202 22 Q C 2.140 178.097 176.000 -0.071 0.000 0.982 22 Q CA 1.585 57.406 55.803 0.029 0.000 0.838 22 Q CB -0.318 28.465 28.738 0.076 0.000 0.899 22 Q HN 0.529 nan 8.270 nan 0.000 0.423 23 I N 1.087 121.589 120.570 -0.114 0.000 2.163 23 I HA -0.289 3.834 4.170 -0.078 0.000 0.243 23 I C 2.609 178.554 176.117 -0.288 0.000 1.085 23 I CA 1.081 62.276 61.300 -0.176 0.000 1.347 23 I CB -0.598 37.321 38.000 -0.135 0.000 1.044 23 I HN 0.350 nan 8.210 nan 0.000 0.408 24 A N 0.869 123.399 122.820 -0.483 0.000 1.858 24 A HA -0.232 4.041 4.320 -0.078 0.000 0.216 24 A C 2.262 179.749 177.584 -0.163 0.000 1.190 24 A CA 1.724 53.523 52.037 -0.397 0.000 0.617 24 A CB -0.927 17.755 19.000 -0.530 0.000 0.827 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 L N 0.142 121.290 121.223 -0.124 0.000 2.017 25 L HA -0.106 4.187 4.340 -0.078 0.000 0.208 25 L C 2.523 179.140 176.870 -0.422 0.000 1.073 25 L CA 2.677 57.319 54.840 -0.332 0.000 0.745 25 L CB -0.863 41.101 42.059 -0.158 0.000 0.894 25 L HN 0.310 nan 8.230 nan 0.000 0.432 26 S N -0.958 114.573 115.700 -0.281 0.000 2.370 26 S HA -0.207 4.216 4.470 -0.078 0.000 0.226 26 S C 1.790 176.198 174.600 -0.320 0.000 1.033 26 S CA 1.820 59.853 58.200 -0.279 0.000 1.011 26 S CB -0.678 62.416 63.200 -0.177 0.000 0.852 26 S HN 0.620 nan 8.310 nan 0.000 0.457 27 T N 2.209 116.587 114.554 -0.293 0.000 2.788 27 T HA -0.003 4.300 4.350 -0.078 0.000 0.268 27 T C 2.142 176.585 174.700 -0.429 0.000 1.044 27 T CA 1.161 63.079 62.100 -0.305 0.000 1.139 27 T CB -0.459 68.259 68.868 -0.249 0.000 0.867 27 T HN 0.471 nan 8.240 nan 0.000 0.454 28 A N 1.243 123.777 122.820 -0.478 0.000 1.898 28 A HA 0.051 4.324 4.320 -0.078 0.000 0.216 28 A C 2.284 179.589 177.584 -0.465 0.000 1.181 28 A CA 1.082 52.763 52.037 -0.594 0.000 0.620 28 A CB -0.829 17.993 19.000 -0.298 0.000 0.819 28 A HN 0.466 nan 8.150 nan 0.000 0.442 29 L N -0.505 120.258 121.223 -0.767 0.000 2.131 29 L HA -0.153 4.140 4.340 -0.078 0.000 0.210 29 L C 2.363 178.908 176.870 -0.541 0.000 1.092 29 L CA 0.957 55.178 54.840 -1.033 0.000 0.759 29 L CB -0.334 41.122 42.059 -1.004 0.000 0.903 29 L HN 0.267 nan 8.230 nan 0.000 0.435 30 V N -0.578 119.100 119.914 -0.393 0.000 2.649 30 V HA -0.105 3.968 4.120 -0.078 0.000 0.248 30 V C 1.854 177.832 176.094 -0.194 0.000 1.054 30 V CA 1.262 63.407 62.300 -0.259 0.000 1.073 30 V CB -0.382 31.305 31.823 -0.227 0.000 0.699 30 V HN 0.453 nan 8.190 nan 0.000 0.463 31 N N -0.720 117.827 118.700 -0.256 0.000 2.436 31 N HA 0.084 4.777 4.740 -0.078 0.000 0.178 31 N C 0.288 175.811 175.510 0.022 0.000 1.026 31 N CA 0.392 53.326 53.050 -0.193 0.000 0.880 31 N CB -0.053 38.227 38.487 -0.344 0.000 1.061 31 N HN 0.317 nan 8.380 nan 0.000 0.434 32 F N 2.785 122.795 119.950 0.099 0.000 2.434 32 F HA 0.346 4.826 4.527 -0.078 0.000 0.358 32 F C -1.757 174.176 175.800 0.221 0.000 1.136 32 F CA -3.287 54.806 58.000 0.154 0.000 1.157 32 F CB -0.283 38.834 39.000 0.196 0.000 1.167 32 F HN -0.141 nan 8.300 nan 0.000 0.539 33 P HA -0.037 nan 4.420 nan 0.000 0.267 33 P C -0.290 177.135 177.300 0.209 0.000 1.201 33 P CA 0.060 63.267 63.100 0.178 0.000 0.775 33 P CB 0.635 32.392 31.700 0.094 0.000 0.854 34 D N 1.712 122.229 120.400 0.196 0.000 2.382 34 D HA 0.070 4.663 4.640 -0.078 0.000 0.240 34 D C 0.471 176.827 176.300 0.093 0.000 1.146 34 D CA 0.234 54.361 54.000 0.212 0.000 0.897 34 D CB 0.081 40.982 40.800 0.170 0.000 1.197 34 D HN 0.260 nan 8.370 nan 0.000 0.432 35 K N 0.055 120.494 120.400 0.064 0.000 3.069 35 K HA -0.226 4.047 4.320 -0.078 0.000 0.267 35 K C -0.684 175.903 176.600 -0.021 0.000 1.082 35 K CA 0.810 57.109 56.287 0.020 0.000 0.782 35 K CB -0.941 31.581 32.500 0.037 0.000 1.230 35 K HN 0.460 nan 8.250 nan 0.000 0.488 36 E N 0.760 120.919 120.200 -0.068 0.000 2.260 36 E HA 0.128 4.431 4.350 -0.078 0.000 0.266 36 E C -0.847 175.639 176.600 -0.191 0.000 0.887 36 E CA -1.222 55.118 56.400 -0.099 0.000 0.777 36 E CB 1.420 31.078 29.700 -0.069 0.000 1.205 36 E HN 0.164 nan 8.360 nan 0.000 0.414 37 K N 2.168 122.464 120.400 -0.173 0.000 2.414 37 K HA 0.187 4.460 4.320 -0.078 0.000 0.272 37 K C -0.508 175.914 176.600 -0.297 0.000 0.993 37 K CA 0.274 56.432 56.287 -0.214 0.000 0.964 37 K CB 0.459 32.873 32.500 -0.142 0.000 0.925 37 K HN 0.361 nan 8.250 nan 0.000 0.487 38 I N 3.047 123.402 120.570 -0.359 0.000 2.339 38 I HA 0.208 4.331 4.170 -0.078 0.000 0.290 38 I C -0.390 175.547 176.117 -0.300 0.000 0.994 38 I CA -1.072 59.953 61.300 -0.459 0.000 1.191 38 I CB 1.213 38.869 38.000 -0.572 0.000 1.343 38 I HN 0.868 nan 8.210 nan 0.000 0.458 39 N N 5.305 123.837 118.700 -0.280 0.000 2.530 39 N HA 0.260 4.953 4.740 -0.078 0.000 0.283 39 N C 0.527 175.967 175.510 -0.117 0.000 1.238 39 N CA -0.868 52.085 53.050 -0.161 0.000 0.971 39 N CB 0.762 39.173 38.487 -0.126 0.000 1.195 39 N HN 0.452 nan 8.380 nan 0.000 0.583 40 L N 0.078 121.267 121.223 -0.056 0.000 2.083 40 L HA -0.093 4.200 4.340 -0.078 0.000 0.209 40 L C 2.061 178.940 176.870 0.015 0.000 1.083 40 L CA 2.206 57.038 54.840 -0.013 0.000 0.752 40 L CB -1.269 40.793 42.059 0.006 0.000 0.899 40 L HN 0.835 nan 8.230 nan 0.000 0.433 41 S N -1.133 114.575 115.700 0.014 0.000 2.368 41 S HA -0.232 4.191 4.470 -0.078 0.000 0.224 41 S C 2.022 176.718 174.600 0.160 0.000 1.029 41 S CA 1.406 59.656 58.200 0.084 0.000 0.988 41 S CB -0.657 62.589 63.200 0.077 0.000 0.838 41 S HN 0.498 nan 8.310 nan 0.000 0.462 42 M N 1.049 120.663 119.600 0.024 0.000 2.082 42 M HA -0.083 4.350 4.480 -0.078 0.000 0.258 42 M C 2.318 178.773 176.300 0.258 0.000 1.069 42 M CA 1.662 56.964 55.300 0.004 0.000 1.102 42 M CB -0.695 31.651 32.600 -0.422 0.000 1.336 42 M HN 0.259 nan 8.290 nan 0.000 0.404 43 V N -0.104 119.915 119.914 0.174 0.000 2.427 43 V HA -0.245 3.828 4.120 -0.078 0.000 0.248 43 V C 2.359 178.600 176.094 0.244 0.000 1.051 43 V CA 1.886 64.369 62.300 0.304 0.000 1.048 43 V CB -0.831 31.071 31.823 0.132 0.000 0.666 43 V HN 0.466 nan 8.190 nan 0.000 0.456 44 R N -0.352 120.246 120.500 0.163 0.000 2.080 44 R HA -0.226 4.067 4.340 -0.078 0.000 0.236 44 R C 2.339 178.690 176.300 0.085 0.000 1.137 44 R CA 2.327 58.487 56.100 0.101 0.000 0.943 44 R CB -0.457 29.845 30.300 0.003 0.000 0.846 44 R HN 0.579 nan 8.270 nan 0.000 0.431 45 H N 0.229 119.341 119.070 0.071 0.000 2.319 45 H HA -0.170 4.340 4.556 -0.078 0.000 0.297 45 H C 1.980 177.380 175.328 0.120 0.000 1.097 45 H CA 2.137 58.224 56.048 0.064 0.000 1.285 45 H CB -0.152 29.645 29.762 0.057 0.000 1.368 45 H HN 0.210 nan 8.280 nan 0.000 0.495 46 L N -0.035 121.368 121.223 0.300 0.000 2.017 46 L HA -0.161 4.132 4.340 -0.078 0.000 0.208 46 L C 2.002 178.985 176.870 0.188 0.000 1.073 46 L CA 1.389 56.348 54.840 0.200 0.000 0.745 46 L CB -0.241 41.924 42.059 0.176 0.000 0.894 46 L HN 0.288 nan 8.230 nan 0.000 0.432 47 I N -0.513 120.204 120.570 0.245 0.000 2.202 47 I HA -0.328 3.795 4.170 -0.078 0.000 0.242 47 I C 2.412 178.755 176.117 0.378 0.000 1.091 47 I CA 1.371 62.880 61.300 0.348 0.000 1.368 47 I CB -0.255 37.977 38.000 0.386 0.000 1.058 47 I HN 0.299 nan 8.210 nan 0.000 0.410 48 L N 0.366 121.766 121.223 0.296 0.000 2.083 48 L HA -0.213 4.080 4.340 -0.078 0.000 0.209 48 L C 2.256 179.354 176.870 0.379 0.000 1.083 48 L CA 1.176 56.237 54.840 0.370 0.000 0.752 48 L CB -0.674 41.508 42.059 0.206 0.000 0.899 48 L HN 0.329 nan 8.230 nan 0.000 0.433 49 N N -0.741 118.112 118.700 0.256 0.000 2.188 49 N HA -0.162 4.531 4.740 -0.078 0.000 0.184 49 N C 2.078 177.695 175.510 0.179 0.000 1.018 49 N CA 1.421 54.588 53.050 0.196 0.000 0.858 49 N CB -0.149 38.429 38.487 0.151 0.000 0.989 49 N HN 0.139 nan 8.380 nan 0.000 0.426 50 S N 0.550 116.366 115.700 0.194 0.000 2.368 50 S HA 0.030 4.453 4.470 -0.078 0.000 0.225 50 S C 1.984 176.749 174.600 0.275 0.000 1.030 50 S CA 0.602 58.926 58.200 0.205 0.000 0.999 50 S CB -0.140 63.166 63.200 0.176 0.000 0.844 50 S HN 0.217 nan 8.310 nan 0.000 0.459 51 I N 1.069 121.808 120.570 0.281 0.000 2.202 51 I HA -0.147 3.976 4.170 -0.078 0.000 0.242 51 I C 2.657 178.767 176.117 -0.012 0.000 1.091 51 I CA 1.363 62.734 61.300 0.119 0.000 1.368 51 I CB -0.372 37.678 38.000 0.083 0.000 1.058 51 I HN 0.323 nan 8.210 nan 0.000 0.410 52 K N 0.916 121.258 120.400 -0.097 0.000 2.032 52 K HA -0.255 4.018 4.320 -0.078 0.000 0.209 52 K C 2.258 178.783 176.600 -0.124 0.000 1.048 52 K CA 1.836 57.891 56.287 -0.387 0.000 0.927 52 K CB -0.254 31.921 32.500 -0.542 0.000 0.712 52 K HN 0.153 nan 8.250 nan 0.000 0.441 53 F N 1.775 121.666 119.950 -0.100 0.000 2.171 53 F HA -0.163 4.317 4.527 -0.079 0.000 0.300 53 F C 1.785 177.557 175.800 -0.046 0.000 1.090 53 F CA 1.445 59.414 58.000 -0.052 0.000 1.293 53 F CB -0.047 38.950 39.000 -0.005 0.000 1.013 53 F HN 0.136 nan 8.300 nan 0.000 0.486 54 N N -0.057 118.692 118.700 0.082 0.000 2.290 54 N HA -0.066 4.627 4.740 -0.078 0.000 0.179 54 N C 2.008 177.451 175.510 -0.111 0.000 1.016 54 N CA 1.325 54.377 53.050 0.003 0.000 0.871 54 N CB -0.406 38.161 38.487 0.134 0.000 0.987 54 N HN 0.206 nan 8.380 nan 0.000 0.431 55 V N 1.659 121.510 119.914 -0.105 0.000 2.490 55 V HA -0.172 3.901 4.120 -0.078 0.000 0.250 55 V C 2.075 178.104 176.094 -0.107 0.000 1.061 55 V CA 1.465 63.712 62.300 -0.087 0.000 1.064 55 V CB -0.325 31.479 31.823 -0.031 0.000 0.670 55 V HN 0.241 nan 8.190 nan 0.000 0.461 56 K N 0.012 120.308 120.400 -0.173 0.000 2.155 56 K HA -0.166 4.107 4.320 -0.078 0.000 0.203 56 K C 2.189 178.638 176.600 -0.251 0.000 1.052 56 K CA 1.063 57.232 56.287 -0.196 0.000 0.948 56 K CB -0.114 32.251 32.500 -0.226 0.000 0.728 56 K HN 0.211 nan 8.250 nan 0.000 0.448 57 K N 1.036 121.223 120.400 -0.355 0.000 2.103 57 K HA -0.007 4.266 4.320 -0.078 0.000 0.204 57 K C 1.734 178.151 176.600 -0.306 0.000 1.052 57 K CA 1.297 57.321 56.287 -0.439 0.000 0.945 57 K CB -0.175 31.953 32.500 -0.620 0.000 0.722 57 K HN 0.104 nan 8.250 nan 0.000 0.443 58 A N 0.987 123.693 122.820 -0.190 0.000 1.854 58 A HA -0.103 4.170 4.320 -0.078 0.000 0.214 58 A C 1.938 179.568 177.584 0.075 0.000 1.192 58 A CA 1.612 53.631 52.037 -0.030 0.000 0.611 58 A CB -0.442 18.543 19.000 -0.025 0.000 0.832 58 A HN 0.300 nan 8.150 nan 0.000 0.442 59 K N -0.685 119.719 120.400 0.006 0.000 2.097 59 K HA -0.097 4.176 4.320 -0.078 0.000 0.206 59 K C 1.965 178.548 176.600 -0.028 0.000 1.049 59 K CA 1.657 57.946 56.287 0.004 0.000 0.933 59 K CB -0.414 32.083 32.500 -0.006 0.000 0.717 59 K HN 0.451 nan 8.250 nan 0.000 0.442 60 T N 1.743 116.262 114.554 -0.058 0.000 2.881 60 T HA -0.061 4.242 4.350 -0.078 0.000 0.270 60 T C 1.639 176.310 174.700 -0.048 0.000 1.068 60 T CA 0.916 62.976 62.100 -0.067 0.000 1.131 60 T CB -0.003 68.802 68.868 -0.106 0.000 0.871 60 T HN 0.142 nan 8.240 nan 0.000 0.479 61 L N -0.360 120.855 121.223 -0.012 0.000 2.509 61 L HA 0.301 4.594 4.340 -0.078 0.000 0.222 61 L C 2.012 178.791 176.870 -0.151 0.000 1.123 61 L CA 0.516 55.372 54.840 0.027 0.000 0.856 61 L CB 0.044 42.252 42.059 0.249 0.000 0.985 61 L HN 0.483 nan 8.230 nan 0.000 0.456 62 G N -1.346 107.348 108.800 -0.176 0.000 2.229 62 G HA2 -0.253 3.660 3.960 -0.078 0.000 0.189 62 G HA3 -0.253 3.660 3.960 -0.078 0.000 0.189 62 G C -0.142 174.547 174.900 -0.352 0.000 1.000 62 G CA -0.648 44.273 45.100 -0.298 0.000 0.663 62 G HN 0.203 nan 8.290 nan 0.000 0.493 63 Y N 2.625 122.914 120.300 -0.019 0.000 2.691 63 Y HA 0.433 4.936 4.550 -0.079 0.000 0.338 63 Y C 1.900 177.783 175.900 -0.028 0.000 1.148 63 Y CA 0.357 58.444 58.100 -0.022 0.000 1.430 63 Y CB 0.594 39.042 38.460 -0.019 0.000 1.303 63 Y HN 0.194 nan 8.280 nan 0.000 0.499 64 T N -1.961 112.630 114.554 0.062 0.000 3.065 64 T HA 0.048 4.351 4.350 -0.078 0.000 0.252 64 T C 0.521 175.246 174.700 0.041 0.000 1.099 64 T CA -0.254 61.870 62.100 0.039 0.000 1.063 64 T CB 0.123 68.996 68.868 0.008 0.000 0.948 64 T HN 0.335 nan 8.240 nan 0.000 0.506 65 K N 1.822 122.241 120.400 0.032 0.000 2.263 65 K HA 0.427 4.700 4.320 -0.078 0.000 0.272 65 K C -0.921 175.692 176.600 0.021 0.000 1.033 65 K CA -0.895 55.396 56.287 0.006 0.000 0.884 65 K CB 0.364 32.828 32.500 -0.060 0.000 1.107 65 K HN 0.091 nan 8.250 nan 0.000 0.460 66 I N 5.149 125.760 120.570 0.069 0.000 2.359 66 I HA 0.257 4.380 4.170 -0.078 0.000 0.294 66 I C -0.409 175.733 176.117 0.041 0.000 0.987 66 I CA -0.959 60.381 61.300 0.066 0.000 1.225 66 I CB 1.357 39.437 38.000 0.132 0.000 1.366 66 I HN 0.301 nan 8.210 nan 0.000 0.466 67 V N 7.116 127.023 119.914 -0.011 0.000 2.376 67 V HA 0.364 4.437 4.120 -0.078 0.000 0.287 67 V C 0.156 176.218 176.094 -0.053 0.000 1.015 67 V CA -0.625 61.667 62.300 -0.014 0.000 0.834 67 V CB 1.822 33.695 31.823 0.083 0.000 1.001 67 V HN 0.444 nan 8.190 nan 0.000 0.428 68 L N 4.268 125.425 121.223 -0.109 0.000 2.313 68 L HA 0.377 4.670 4.340 -0.078 0.000 0.282 68 L C -0.244 176.603 176.870 -0.038 0.000 1.092 68 L CA -0.072 54.693 54.840 -0.126 0.000 0.831 68 L CB 0.718 42.603 42.059 -0.290 0.000 1.159 68 L HN 0.591 nan 8.230 nan 0.000 0.442 69 C N 5.156 124.491 119.300 0.058 0.000 2.273 69 C HA 0.586 4.999 4.460 -0.078 0.000 0.328 69 C C 0.300 175.407 174.990 0.195 0.000 1.275 69 C CA -0.810 58.269 59.018 0.102 0.000 1.704 69 C CB 0.222 28.065 27.740 0.173 0.000 2.326 69 C HN 0.461 nan 8.230 nan 0.000 0.517 70 I N 2.479 123.149 120.570 0.166 0.000 2.493 70 I HA 0.351 4.474 4.170 -0.078 0.000 0.298 70 I C -0.065 176.219 176.117 0.277 0.000 0.998 70 I CA -0.377 61.054 61.300 0.217 0.000 1.137 70 I CB 1.321 39.412 38.000 0.152 0.000 1.310 70 I HN 0.540 nan 8.210 nan 0.000 0.445 71 D N 4.081 124.643 120.400 0.270 0.000 2.304 71 D HA 0.190 4.783 4.640 -0.078 0.000 0.250 71 D C -0.069 176.378 176.300 0.245 0.000 1.107 71 D CA 0.300 54.470 54.000 0.283 0.000 0.885 71 D CB 1.022 41.991 40.800 0.282 0.000 1.192 71 D HN 0.335 nan 8.370 nan 0.000 0.436 72 N N 0.984 119.826 118.700 0.237 0.000 2.640 72 N HA 0.287 4.980 4.740 -0.078 0.000 0.262 72 N C -1.283 174.270 175.510 0.072 0.000 1.174 72 N CA -0.473 52.686 53.050 0.183 0.000 0.791 72 N CB 1.124 39.725 38.487 0.190 0.000 1.279 72 N HN 0.268 nan 8.380 nan 0.000 0.535 73 A N 3.099 125.903 122.820 -0.028 0.000 2.842 73 A HA 0.144 4.417 4.320 -0.078 0.000 0.298 73 A C 1.646 179.124 177.584 -0.177 0.000 1.293 73 A CA -0.387 51.469 52.037 -0.302 0.000 0.959 73 A CB -0.110 18.580 19.000 -0.516 0.000 1.119 73 A HN 0.606 nan 8.150 nan 0.000 0.564 74 K N -0.053 120.314 120.400 -0.054 0.000 2.103 74 K HA -0.082 4.191 4.320 -0.078 0.000 0.207 74 K C 0.591 177.160 176.600 -0.052 0.000 1.048 74 K CA 1.826 58.091 56.287 -0.036 0.000 0.930 74 K CB -0.003 32.502 32.500 0.009 0.000 0.716 74 K HN 0.383 nan 8.250 nan 0.000 0.444 75 S N -0.278 115.390 115.700 -0.054 0.000 2.754 75 S HA 0.313 4.736 4.470 -0.078 0.000 0.247 75 S C -0.010 174.548 174.600 -0.070 0.000 1.031 75 S CA -0.075 58.103 58.200 -0.036 0.000 1.014 75 S CB 1.182 64.389 63.200 0.012 0.000 0.918 75 S HN 0.723 nan 8.310 nan 0.000 0.519 76 G N 1.353 110.031 108.800 -0.203 0.000 2.475 76 G HA2 -0.165 3.748 3.960 -0.078 0.000 0.223 76 G HA3 -0.165 3.748 3.960 -0.078 0.000 0.223 76 G C -1.278 173.281 174.900 -0.568 0.000 1.201 76 G CA -0.747 44.167 45.100 -0.311 0.000 0.962 76 G HN 0.349 nan 8.290 nan 0.000 0.586 77 Y N -0.148 120.177 120.300 0.041 0.000 2.524 77 Y HA 0.500 5.000 4.550 -0.084 0.000 0.347 77 Y C 1.252 177.097 175.900 -0.092 0.000 1.005 77 Y CA -0.570 57.509 58.100 -0.034 0.000 1.025 77 Y CB 1.163 39.602 38.460 -0.036 0.000 1.275 77 Y HN 0.852 nan 8.280 nan 0.000 0.460 78 W N 1.351 122.670 121.300 0.032 0.000 2.425 78 W HA -0.039 4.623 4.660 0.004 0.000 0.277 78 W C 0.666 177.202 176.519 0.028 0.000 1.231 78 W CA 0.993 58.315 57.345 -0.038 0.000 1.248 78 W CB -0.359 28.965 29.460 -0.227 0.000 1.117 78 W HN 0.613 nan 8.180 nan 0.000 0.568 79 R N 0.785 120.689 120.500 -0.994 0.000 2.237 79 R HA -0.052 4.241 4.340 -0.078 0.000 0.219 79 R C 2.379 178.431 176.300 -0.414 0.000 1.080 79 R CA 0.955 56.414 56.100 -1.067 0.000 0.995 79 R CB -0.360 28.744 30.300 -1.993 0.000 0.875 79 R HN 0.162 nan 8.270 nan 0.000 0.462 80 R N 0.521 120.899 120.500 -0.203 0.000 2.189 80 R HA -0.094 4.199 4.340 -0.078 0.000 0.218 80 R C 0.951 177.251 176.300 -0.000 0.000 1.074 80 R CA 1.043 57.112 56.100 -0.051 0.000 0.991 80 R CB 0.120 30.469 30.300 0.081 0.000 0.883 80 R HN 0.151 nan 8.270 nan 0.000 0.457 81 D N -0.525 119.897 120.400 0.036 0.000 2.218 81 D HA -0.163 4.431 4.640 -0.078 0.000 0.204 81 D C 1.187 177.371 176.300 -0.193 0.000 0.976 81 D CA 1.252 55.210 54.000 -0.071 0.000 0.853 81 D CB -0.020 40.711 40.800 -0.116 0.000 0.939 81 D HN 0.213 nan 8.370 nan 0.000 0.481 82 F N 0.495 120.402 119.950 -0.071 0.000 2.274 82 F HA 0.288 4.765 4.527 -0.084 0.000 0.288 82 F C 1.171 176.901 175.800 -0.116 0.000 1.069 82 F CA 0.195 58.149 58.000 -0.075 0.000 1.343 82 F CB 0.052 38.991 39.000 -0.102 0.000 1.089 82 F HN -0.211 nan 8.300 nan 0.000 0.517 83 A N -0.464 122.317 122.820 -0.066 0.000 2.363 83 A HA 0.396 4.669 4.320 -0.078 0.000 0.296 83 A C 0.160 177.485 177.584 -0.432 0.000 1.237 83 A CA -0.635 51.166 52.037 -0.393 0.000 0.773 83 A CB -0.541 17.923 19.000 -0.893 0.000 1.153 83 A HN 0.464 nan 8.150 nan 0.000 0.473 84 Y N 1.933 122.099 120.300 -0.223 0.000 2.333 84 Y HA -0.283 4.220 4.550 -0.079 0.000 0.290 84 Y C 1.410 177.193 175.900 -0.195 0.000 1.144 84 Y CA 1.980 59.992 58.100 -0.146 0.000 1.228 84 Y CB -0.862 37.554 38.460 -0.073 0.000 0.985 84 Y HN 0.742 nan 8.280 nan 0.000 0.542 85 Y N -1.948 117.739 120.300 -1.021 0.000 2.583 85 Y HA 0.076 4.581 4.550 -0.074 0.000 0.293 85 Y C 0.529 176.230 175.900 -0.332 0.000 1.157 85 Y CA -1.458 56.109 58.100 -0.888 0.000 1.315 85 Y CB -1.489 36.479 38.460 -0.820 0.000 1.021 85 Y HN 0.131 nan 8.280 nan 0.000 0.536 86 Y N 4.255 124.165 120.300 -0.651 0.000 2.745 86 Y HA 0.054 4.561 4.550 -0.072 0.000 0.335 86 Y C 0.780 176.487 175.900 -0.321 0.000 1.212 86 Y CA -0.273 57.548 58.100 -0.465 0.000 1.535 86 Y CB -0.125 38.024 38.460 -0.519 0.000 1.220 86 Y HN 0.351 nan 8.280 nan 0.000 0.531 87 K N 2.700 122.665 120.400 -0.725 0.000 3.071 87 K HA -0.258 4.016 4.320 -0.078 0.000 0.265 87 K C -0.008 176.465 176.600 -0.212 0.000 1.060 87 K CA 0.512 56.438 56.287 -0.602 0.000 0.767 87 K CB -0.627 31.265 32.500 -1.013 0.000 1.241 87 K HN 0.526 nan 8.250 nan 0.000 0.486 99 W N 1.565 122.945 121.300 0.133 0.000 2.844 99 W HA 0.592 5.204 4.660 -0.079 0.000 0.340 99 W C -0.806 175.683 176.519 -0.050 0.000 1.093 99 W CA -0.585 56.711 57.345 -0.082 0.000 1.212 99 W CB 1.676 30.899 29.460 -0.395 0.000 1.422 99 W HN 0.609 nan 8.180 nan 0.000 0.515 100 D N 3.300 123.300 120.400 -0.666 0.000 2.545 100 D HA 0.035 4.629 4.640 -0.078 0.000 0.227 100 D C 0.581 176.564 176.300 -0.528 0.000 1.150 100 D CA 0.102 53.815 54.000 -0.478 0.000 1.046 100 D CB -0.141 40.356 40.800 -0.505 0.000 1.098 100 D HN 0.397 nan 8.370 nan 0.000 0.502 101 W N 1.497 122.780 121.300 -0.028 0.000 2.379 101 W HA -0.052 4.560 4.660 -0.080 0.000 0.307 101 W C 2.311 179.004 176.519 0.291 0.000 1.200 101 W CA 0.572 58.046 57.345 0.216 0.000 1.297 101 W CB -0.214 29.540 29.460 0.490 0.000 1.140 101 W HN 0.383 nan 8.180 nan 0.000 0.507 102 E N 0.211 120.683 120.200 0.455 0.000 2.058 102 E HA -0.198 4.105 4.350 -0.078 0.000 0.194 102 E C 2.438 179.164 176.600 0.210 0.000 0.997 102 E CA 1.765 58.370 56.400 0.341 0.000 0.801 102 E CB -0.750 29.072 29.700 0.203 0.000 0.746 102 E HN 0.251 nan 8.360 nan 0.000 0.450 103 G N -0.231 108.602 108.800 0.055 0.000 2.450 103 G HA2 -0.304 3.609 3.960 -0.078 0.000 0.220 103 G HA3 -0.304 3.609 3.960 -0.078 0.000 0.220 103 G C 1.326 176.206 174.900 -0.033 0.000 1.130 103 G CA 1.066 46.143 45.100 -0.040 0.000 0.760 103 G HN 0.424 nan 8.290 nan 0.000 0.557 104 Y N 0.604 120.791 120.300 -0.188 0.000 2.138 104 Y HA 0.075 4.578 4.550 -0.079 0.000 0.286 104 Y C 2.486 178.400 175.900 0.023 0.000 1.115 104 Y CA 1.252 59.251 58.100 -0.168 0.000 1.105 104 Y CB -0.478 37.778 38.460 -0.339 0.000 1.004 104 Y HN 0.118 nan 8.280 nan 0.000 0.494 105 F N 1.392 121.503 119.950 0.268 0.000 2.147 105 F HA -0.259 4.221 4.527 -0.079 0.000 0.301 105 F C 2.612 178.543 175.800 0.218 0.000 1.084 105 F CA 2.051 60.210 58.000 0.264 0.000 1.268 105 F CB -0.958 38.287 39.000 0.409 0.000 1.009 105 F HN 0.287 nan 8.300 nan 0.000 0.486 106 E N 0.070 120.444 120.200 0.290 0.000 2.031 106 E HA -0.194 4.109 4.350 -0.078 0.000 0.193 106 E C 2.260 178.925 176.600 0.109 0.000 0.994 106 E CA 1.813 58.312 56.400 0.165 0.000 0.800 106 E CB -0.169 29.593 29.700 0.104 0.000 0.752 106 E HN 0.308 nan 8.360 nan 0.000 0.447 107 S N 0.283 115.996 115.700 0.023 0.000 2.406 107 S HA -0.139 4.284 4.470 -0.078 0.000 0.228 107 S C 2.144 176.729 174.600 -0.026 0.000 1.020 107 S CA 1.061 59.257 58.200 -0.007 0.000 0.965 107 S CB -0.191 62.983 63.200 -0.043 0.000 0.798 107 S HN 0.468 nan 8.310 nan 0.000 0.488 108 S N 1.641 117.244 115.700 -0.162 0.000 2.356 108 S HA -0.182 4.241 4.470 -0.078 0.000 0.223 108 S C 1.572 176.153 174.600 -0.032 0.000 1.032 108 S CA 1.349 59.421 58.200 -0.212 0.000 1.005 108 S CB -0.829 62.000 63.200 -0.618 0.000 0.867 108 S HN 0.564 nan 8.310 nan 0.000 0.449 109 H N 1.292 120.381 119.070 0.031 0.000 2.422 109 H HA 0.104 4.612 4.556 -0.079 0.000 0.298 109 H C 2.230 177.602 175.328 0.073 0.000 1.098 109 H CA 1.807 57.905 56.048 0.084 0.000 1.315 109 H CB -0.068 29.753 29.762 0.098 0.000 1.382 109 H HN 0.464 nan 8.280 nan 0.000 0.523 110 K N 0.007 120.509 120.400 0.170 0.000 2.076 110 K HA -0.062 4.211 4.320 -0.078 0.000 0.204 110 K C 1.886 178.558 176.600 0.120 0.000 1.051 110 K CA 0.809 57.172 56.287 0.127 0.000 0.949 110 K CB 0.165 32.726 32.500 0.100 0.000 0.726 110 K HN 0.062 nan 8.250 nan 0.000 0.443 111 V N 1.757 121.740 119.914 0.114 0.000 2.427 111 V HA -0.237 3.836 4.120 -0.078 0.000 0.248 111 V C 2.247 178.422 176.094 0.136 0.000 1.051 111 V CA 1.111 63.496 62.300 0.142 0.000 1.048 111 V CB -0.351 31.559 31.823 0.145 0.000 0.666 111 V HN 0.326 nan 8.190 nan 0.000 0.456 112 I N 0.431 121.070 120.570 0.115 0.000 2.163 112 I HA -0.227 3.896 4.170 -0.078 0.000 0.243 112 I C 2.323 178.490 176.117 0.083 0.000 1.085 112 I CA 1.782 63.144 61.300 0.103 0.000 1.347 112 I CB -1.254 36.792 38.000 0.076 0.000 1.044 112 I HN 0.346 nan 8.210 nan 0.000 0.408 113 D N 0.685 121.135 120.400 0.084 0.000 2.182 113 D HA -0.184 4.409 4.640 -0.078 0.000 0.201 113 D C 2.134 178.433 176.300 -0.002 0.000 0.986 113 D CA 1.025 55.055 54.000 0.050 0.000 0.847 113 D CB -0.085 40.752 40.800 0.061 0.000 0.942 113 D HN 0.497 nan 8.370 nan 0.000 0.467 114 E N 0.091 120.312 120.200 0.034 0.000 2.072 114 E HA -0.057 4.246 4.350 -0.078 0.000 0.190 114 E C 2.363 178.912 176.600 -0.085 0.000 0.982 114 E CA 0.307 56.706 56.400 -0.002 0.000 0.803 114 E CB -0.030 29.729 29.700 0.097 0.000 0.755 114 E HN 0.283 nan 8.360 nan 0.000 0.453 115 L N 1.004 122.232 121.223 0.008 0.000 2.131 115 L HA -0.184 4.110 4.340 -0.078 0.000 0.210 115 L C 2.259 179.143 176.870 0.023 0.000 1.092 115 L CA 1.170 56.039 54.840 0.048 0.000 0.759 115 L CB -0.379 41.732 42.059 0.088 0.000 0.903 115 L HN 0.033 nan 8.230 nan 0.000 0.435 116 K N 0.059 120.462 120.400 0.005 0.000 2.283 116 K HA -0.063 4.210 4.320 -0.078 0.000 0.202 116 K C 1.988 178.505 176.600 -0.139 0.000 1.048 116 K CA 1.165 57.467 56.287 0.024 0.000 0.948 116 K CB -0.053 32.465 32.500 0.029 0.000 0.742 116 K HN 0.309 nan 8.250 nan 0.000 0.458 117 A N -0.565 122.058 122.820 -0.328 0.000 2.140 117 A HA 0.087 4.360 4.320 -0.078 0.000 0.209 117 A C 1.051 178.161 177.584 -0.790 0.000 1.181 117 A CA 0.369 52.019 52.037 -0.644 0.000 0.824 117 A CB 0.118 18.552 19.000 -0.943 0.000 0.879 117 A HN 0.205 nan 8.150 nan 0.000 0.480 118 Y N -1.852 118.323 120.300 -0.208 0.000 2.723 118 Y HA 0.365 4.868 4.550 -0.077 0.000 0.272 118 Y C 0.824 176.635 175.900 -0.150 0.000 1.142 118 Y CA -0.718 57.259 58.100 -0.206 0.000 1.217 118 Y CB -0.102 38.130 38.460 -0.380 0.000 1.391 118 Y HN -0.000 nan 8.280 nan 0.000 0.479 119 M N 2.597 122.208 119.600 0.019 0.000 2.243 119 M HA 0.201 4.634 4.480 -0.078 0.000 0.341 119 M C -2.045 174.129 176.300 -0.211 0.000 1.130 119 M CA -2.514 52.756 55.300 -0.049 0.000 1.162 119 M CB -0.344 32.356 32.600 0.167 0.000 1.497 119 M HN -0.064 nan 8.290 nan 0.000 0.456 120 P HA 0.119 nan 4.420 nan 0.000 0.255 120 P C -1.229 175.788 177.300 -0.472 0.000 1.427 120 P CA 0.446 63.281 63.100 -0.443 0.000 0.863 120 P CB -0.338 31.101 31.700 -0.434 0.000 1.444 121 Y N -0.548 119.730 120.300 -0.037 0.000 2.387 121 Y HA 0.370 4.872 4.550 -0.080 0.000 0.336 121 Y C 1.031 176.771 175.900 -0.268 0.000 1.067 121 Y CA -1.613 56.413 58.100 -0.123 0.000 1.114 121 Y CB 0.812 39.202 38.460 -0.116 0.000 1.208 121 Y HN -0.238 nan 8.280 nan 0.000 0.458 122 I N 3.606 123.992 120.570 -0.306 0.000 2.436 122 I HA 0.083 4.206 4.170 -0.078 0.000 0.289 122 I C -0.591 175.175 176.117 -0.586 0.000 1.083 122 I CA -0.281 60.475 61.300 -0.908 0.000 1.372 122 I CB 0.325 37.830 38.000 -0.825 0.000 1.408 122 I HN 0.314 nan 8.210 nan 0.000 0.516 123 V N 8.020 127.564 119.914 -0.617 0.000 2.288 123 V HA 0.178 4.251 4.120 -0.078 0.000 0.266 123 V C 0.557 176.650 176.094 -0.001 0.000 1.048 123 V CA -0.600 61.619 62.300 -0.135 0.000 0.842 123 V CB 0.664 32.525 31.823 0.063 0.000 1.064 123 V HN 0.597 nan 8.190 nan 0.000 0.472 124 M N 4.070 123.590 119.600 -0.133 0.000 2.522 124 M HA 0.218 4.651 4.480 -0.078 0.000 0.333 124 M C -0.175 175.766 176.300 -0.598 0.000 1.632 124 M CA 0.521 55.565 55.300 -0.425 0.000 1.293 124 M CB -0.732 31.489 32.600 -0.632 0.000 1.857 124 M HN 0.557 nan 8.290 nan 0.000 0.456 125 D N 4.976 125.055 120.400 -0.534 0.000 2.358 125 D HA 0.501 5.094 4.640 -0.078 0.000 0.253 125 D C -1.293 174.838 176.300 -0.282 0.000 1.288 125 D CA -0.170 53.692 54.000 -0.230 0.000 0.950 125 D CB 0.655 41.454 40.800 -0.001 0.000 1.197 125 D HN 0.490 nan 8.370 nan 0.000 0.550 126 I N 1.664 122.149 120.570 -0.140 0.000 2.465 126 I HA 0.266 4.389 4.170 -0.078 0.000 0.291 126 I C 0.093 176.255 176.117 0.076 0.000 1.014 126 I CA -1.151 60.039 61.300 -0.183 0.000 1.093 126 I CB 1.951 39.590 38.000 -0.602 0.000 1.267 126 I HN 0.167 nan 8.210 nan 0.000 0.431 127 D N 5.927 126.378 120.400 0.085 0.000 2.455 127 D HA 0.048 4.641 4.640 -0.078 0.000 0.241 127 D C 0.461 176.954 176.300 0.321 0.000 1.138 127 D CA 0.813 54.910 54.000 0.161 0.000 0.877 127 D CB 0.581 41.444 40.800 0.105 0.000 1.187 127 D HN 0.571 nan 8.370 nan 0.000 0.451 128 K N 0.825 121.364 120.400 0.232 0.000 3.446 128 K HA -0.248 4.025 4.320 -0.078 0.000 0.312 128 K C -0.740 176.096 176.600 0.393 0.000 1.329 128 K CA 0.745 57.167 56.287 0.225 0.000 0.935 128 K CB -1.657 30.994 32.500 0.252 0.000 1.281 128 K HN 0.412 nan 8.250 nan 0.000 0.457 129 Y N 1.226 121.658 120.300 0.220 0.000 2.468 129 Y HA 0.362 4.842 4.550 -0.116 0.000 0.342 129 Y C 0.626 176.658 175.900 0.220 0.000 1.021 129 Y CA -1.112 57.144 58.100 0.259 0.000 1.079 129 Y CB 1.402 39.925 38.460 0.105 0.000 1.226 129 Y HN -0.034 nan 8.280 nan 0.000 0.460 130 E N 0.571 120.954 120.200 0.306 0.000 2.227 130 E HA 0.549 4.852 4.350 -0.078 0.000 0.268 130 E C 0.189 176.930 176.600 0.235 0.000 0.990 130 E CA -0.417 56.156 56.400 0.288 0.000 0.856 130 E CB 1.572 31.433 29.700 0.269 0.000 1.159 130 E HN 0.777 nan 8.360 nan 0.000 0.401 131 A N 1.882 124.901 122.820 0.332 0.000 1.972 131 A HA -0.210 4.063 4.320 -0.078 0.000 0.219 131 A C 1.303 179.083 177.584 0.327 0.000 1.169 131 A CA 1.678 53.948 52.037 0.389 0.000 0.635 131 A CB -0.423 18.781 19.000 0.340 0.000 0.810 131 A HN 0.576 nan 8.150 nan 0.000 0.446 132 D N 0.386 120.970 120.400 0.306 0.000 2.178 132 D HA -0.104 4.490 4.640 -0.078 0.000 0.201 132 D C 1.278 177.617 176.300 0.065 0.000 0.980 132 D CA 1.240 55.416 54.000 0.293 0.000 0.842 132 D CB -0.262 40.661 40.800 0.205 0.000 0.948 132 D HN 0.422 nan 8.370 nan 0.000 0.472 133 D N -0.096 120.342 120.400 0.063 0.000 2.084 133 D HA -0.123 4.470 4.640 -0.078 0.000 0.196 133 D C 2.029 178.290 176.300 -0.065 0.000 0.985 133 D CA 0.921 54.912 54.000 -0.015 0.000 0.826 133 D CB -0.432 40.384 40.800 0.027 0.000 0.978 133 D HN 0.389 nan 8.370 nan 0.000 0.456 134 H N 0.719 119.868 119.070 0.133 0.000 2.319 134 H HA -0.058 4.450 4.556 -0.081 0.000 0.299 134 H C 2.566 177.906 175.328 0.020 0.000 1.092 134 H CA 0.729 56.829 56.048 0.087 0.000 1.302 134 H CB -0.405 29.419 29.762 0.103 0.000 1.373 134 H HN 0.202 nan 8.280 nan 0.000 0.497 135 I N 0.806 121.453 120.570 0.129 0.000 2.099 135 I HA -0.260 3.863 4.170 -0.078 0.000 0.239 135 I C 2.938 179.003 176.117 -0.086 0.000 1.066 135 I CA 1.097 62.391 61.300 -0.010 0.000 1.324 135 I CB -0.514 37.419 38.000 -0.112 0.000 1.037 135 I HN 0.161 nan 8.210 nan 0.000 0.401 136 A N 0.541 123.252 122.820 -0.182 0.000 1.892 136 A HA -0.180 4.093 4.320 -0.078 0.000 0.218 136 A C 2.448 179.912 177.584 -0.200 0.000 1.188 136 A CA 2.172 53.994 52.037 -0.358 0.000 0.631 136 A CB -1.057 17.381 19.000 -0.937 0.000 0.822 136 A HN 0.267 nan 8.150 nan 0.000 0.447 137 V N -0.069 119.760 119.914 -0.142 0.000 2.270 137 V HA -0.220 3.853 4.120 -0.078 0.000 0.245 137 V C 2.579 178.574 176.094 -0.165 0.000 1.043 137 V CA 1.903 64.127 62.300 -0.126 0.000 1.014 137 V CB -0.750 31.029 31.823 -0.075 0.000 0.645 137 V HN 0.565 nan 8.190 nan 0.000 0.447 138 L N -0.488 120.669 121.223 -0.110 0.000 2.046 138 L HA -0.145 4.148 4.340 -0.078 0.000 0.208 138 L C 2.512 179.342 176.870 -0.067 0.000 1.077 138 L CA 1.020 55.788 54.840 -0.119 0.000 0.747 138 L CB -0.698 41.371 42.059 0.016 0.000 0.896 138 L HN 0.192 nan 8.230 nan 0.000 0.432 139 V N 0.339 120.206 119.914 -0.079 0.000 2.282 139 V HA -0.366 3.708 4.120 -0.078 0.000 0.249 139 V C 2.632 178.593 176.094 -0.221 0.000 1.057 139 V CA 2.187 64.431 62.300 -0.093 0.000 1.032 139 V CB -0.517 31.246 31.823 -0.099 0.000 0.645 139 V HN 0.459 nan 8.190 nan 0.000 0.447 140 K N 0.128 120.302 120.400 -0.376 0.000 2.026 140 K HA -0.250 4.023 4.320 -0.078 0.000 0.208 140 K C 2.306 178.682 176.600 -0.374 0.000 1.048 140 K CA 1.963 57.880 56.287 -0.616 0.000 0.929 140 K CB -0.203 31.977 32.500 -0.533 0.000 0.713 140 K HN 0.417 nan 8.250 nan 0.000 0.439 141 K N -0.149 120.044 120.400 -0.345 0.000 1.978 141 K HA -0.163 4.110 4.320 -0.078 0.000 0.214 141 K C 1.856 178.245 176.600 -0.352 0.000 1.049 141 K CA 1.892 57.927 56.287 -0.420 0.000 0.939 141 K CB -0.235 31.849 32.500 -0.694 0.000 0.721 141 K HN 0.086 nan 8.250 nan 0.000 0.441 142 F N 0.862 120.740 119.950 -0.119 0.000 2.502 142 F HA -0.027 4.475 4.527 -0.042 0.000 0.298 142 F C 2.778 178.618 175.800 0.067 0.000 1.111 142 F CA 0.852 58.840 58.000 -0.021 0.000 1.445 142 F CB -0.470 38.422 39.000 -0.180 0.000 1.081 142 F HN 0.155 nan 8.300 nan 0.000 0.558 143 S N 0.380 116.150 115.700 0.117 0.000 2.355 143 S HA -0.092 4.331 4.470 -0.078 0.000 0.222 143 S C 1.994 176.652 174.600 0.097 0.000 1.031 143 S CA 1.009 59.269 58.200 0.100 0.000 0.993 143 S CB -0.327 62.894 63.200 0.035 0.000 0.859 143 S HN 0.367 nan 8.310 nan 0.000 0.453 144 L N 0.797 122.052 121.223 0.053 0.000 2.376 144 L HA 0.124 4.417 4.340 -0.078 0.000 0.219 144 L C 1.960 178.860 176.870 0.050 0.000 1.133 144 L CA 0.844 55.720 54.840 0.060 0.000 0.816 144 L CB -0.382 41.699 42.059 0.037 0.000 0.933 144 L HN 0.363 nan 8.230 nan 0.000 0.449 145 E N -0.004 120.245 120.200 0.082 0.000 2.479 145 E HA 0.096 4.400 4.350 -0.078 0.000 0.193 145 E C 1.321 177.923 176.600 0.004 0.000 1.049 145 E CA 0.448 56.908 56.400 0.100 0.000 0.870 145 E CB 0.412 30.247 29.700 0.226 0.000 0.944 145 E HN 0.501 nan 8.360 nan 0.000 0.492 146 G N 1.552 110.341 108.800 -0.017 0.000 2.176 146 G HA2 -0.205 3.708 3.960 -0.078 0.000 0.232 146 G HA3 -0.205 3.708 3.960 -0.078 0.000 0.232 146 G C 0.034 174.796 174.900 -0.231 0.000 0.986 146 G CA -0.341 44.668 45.100 -0.152 0.000 0.643 146 G HN 0.349 nan 8.290 nan 0.000 0.522 147 H N 1.286 120.358 119.070 0.003 0.000 2.582 147 H HA 0.338 4.847 4.556 -0.078 0.000 0.345 147 H C 0.766 176.108 175.328 0.024 0.000 1.104 147 H CA 0.533 56.578 56.048 -0.004 0.000 1.390 147 H CB 0.984 30.767 29.762 0.035 0.000 1.461 147 H HN 0.559 nan 8.280 nan 0.000 0.551 148 K N 3.132 123.613 120.400 0.135 0.000 2.258 148 K HA 0.319 4.592 4.320 -0.078 0.000 0.284 148 K C -0.525 176.270 176.600 0.325 0.000 1.051 148 K CA -0.484 55.906 56.287 0.171 0.000 0.923 148 K CB 0.840 33.386 32.500 0.076 0.000 1.046 148 K HN 0.270 nan 8.250 nan 0.000 0.474 149 I N 3.847 124.576 120.570 0.266 0.000 2.460 149 I HA 0.326 4.449 4.170 -0.078 0.000 0.298 149 I C -0.616 175.453 176.117 -0.081 0.000 0.989 149 I CA -1.200 60.177 61.300 0.128 0.000 1.173 149 I CB 1.258 39.290 38.000 0.053 0.000 1.338 149 I HN 0.659 nan 8.210 nan 0.000 0.456 150 L N 7.270 128.258 121.223 -0.391 0.000 2.372 150 L HA 0.555 4.848 4.340 -0.078 0.000 0.274 150 L C -0.862 175.834 176.870 -0.290 0.000 0.988 150 L CA -0.080 54.403 54.840 -0.595 0.000 0.833 150 L CB 1.142 42.352 42.059 -1.415 0.000 1.236 150 L HN 0.373 nan 8.230 nan 0.000 0.410 151 I N 6.521 126.989 120.570 -0.169 0.000 2.297 151 I HA 0.297 4.420 4.170 -0.078 0.000 0.291 151 I C -0.144 175.923 176.117 -0.083 0.000 1.033 151 I CA -0.246 60.954 61.300 -0.168 0.000 1.253 151 I CB 0.928 38.802 38.000 -0.210 0.000 1.396 151 I HN 0.504 nan 8.210 nan 0.000 0.476 152 I N 6.134 126.659 120.570 -0.074 0.000 2.269 152 I HA 0.217 4.340 4.170 -0.078 0.000 0.293 152 I C 0.298 176.420 176.117 0.008 0.000 1.106 152 I CA 0.386 61.706 61.300 0.032 0.000 1.248 152 I CB 0.374 38.416 38.000 0.069 0.000 1.444 152 I HN 0.579 nan 8.210 nan 0.000 0.497 153 S N 3.032 118.742 115.700 0.016 0.000 2.614 153 S HA 0.173 4.596 4.470 -0.078 0.000 0.280 153 S C 0.473 175.111 174.600 0.063 0.000 1.111 153 S CA -0.120 58.112 58.200 0.053 0.000 0.847 153 S CB 1.347 64.595 63.200 0.080 0.000 1.079 153 S HN 0.594 nan 8.310 nan 0.000 0.452 154 S N 1.276 117.003 115.700 0.044 0.000 2.492 154 S HA 0.185 4.608 4.470 -0.078 0.000 0.218 154 S C 0.402 175.035 174.600 0.054 0.000 1.016 154 S CA 0.219 58.402 58.200 -0.029 0.000 0.916 154 S CB -0.318 62.787 63.200 -0.158 0.000 0.791 154 S HN 0.762 nan 8.310 nan 0.000 0.513 155 D N 2.229 122.730 120.400 0.168 0.000 2.586 155 D HA 0.054 4.647 4.640 -0.078 0.000 0.234 155 D C 1.273 177.641 176.300 0.114 0.000 1.132 155 D CA 0.880 54.956 54.000 0.127 0.000 0.860 155 D CB 0.943 41.828 40.800 0.141 0.000 1.159 155 D HN 0.329 nan 8.370 nan 0.000 0.490 156 G N 3.447 112.245 108.800 -0.003 0.000 2.484 156 G HA2 -0.214 3.699 3.960 -0.078 0.000 0.218 156 G HA3 -0.214 3.699 3.960 -0.078 0.000 0.218 156 G C 1.217 176.094 174.900 -0.038 0.000 1.130 156 G CA 0.051 45.144 45.100 -0.013 0.000 0.784 156 G HN 0.474 nan 8.290 nan 0.000 0.543 157 D N 0.479 120.796 120.400 -0.138 0.000 2.221 157 D HA -0.072 4.521 4.640 -0.078 0.000 0.204 157 D C 1.626 177.917 176.300 -0.015 0.000 0.982 157 D CA 0.478 54.354 54.000 -0.206 0.000 0.857 157 D CB -0.215 40.392 40.800 -0.322 0.000 0.934 157 D HN 0.348 nan 8.370 nan 0.000 0.475 158 F N 0.451 120.577 119.950 0.295 0.000 2.802 158 F HA -0.015 4.459 4.527 -0.089 0.000 0.300 158 F C 2.343 178.381 175.800 0.398 0.000 1.168 158 F CA 0.629 58.873 58.000 0.406 0.000 1.433 158 F CB -0.964 38.217 39.000 0.302 0.000 1.115 158 F HN -0.054 nan 8.300 nan 0.000 0.582 159 T N -3.029 111.699 114.554 0.290 0.000 3.007 159 T HA -0.186 4.117 4.350 -0.078 0.000 0.270 159 T C 1.635 176.443 174.700 0.181 0.000 1.107 159 T CA 0.845 62.941 62.100 -0.006 0.000 1.118 159 T CB -0.352 68.401 68.868 -0.191 0.000 0.889 159 T HN 0.375 nan 8.240 nan 0.000 0.506 160 Q N 0.478 120.426 119.800 0.248 0.000 2.291 160 Q HA 0.139 4.432 4.340 -0.078 0.000 0.205 160 Q C 1.902 178.153 176.000 0.417 0.000 0.970 160 Q CA 0.899 56.849 55.803 0.245 0.000 0.876 160 Q CB -0.325 28.493 28.738 0.134 0.000 0.935 160 Q HN 0.567 nan 8.270 nan 0.000 0.455 161 L N -1.126 120.436 121.223 0.565 0.000 2.585 161 L HA 0.052 4.345 4.340 -0.078 0.000 0.226 161 L C 1.228 178.403 176.870 0.507 0.000 1.113 161 L CA 0.021 55.219 54.840 0.596 0.000 0.876 161 L CB -0.030 42.314 42.059 0.475 0.000 1.072 161 L HN 0.154 nan 8.230 nan 0.000 0.468 162 H N 1.076 120.302 119.070 0.261 0.000 2.521 162 H HA -0.127 4.381 4.556 -0.080 0.000 0.286 162 H C 2.059 177.464 175.328 0.128 0.000 1.034 162 H CA 1.014 57.173 56.048 0.185 0.000 1.278 162 H CB -0.042 29.807 29.762 0.145 0.000 1.386 162 H HN 0.372 nan 8.280 nan 0.000 0.567 163 K N -0.163 120.348 120.400 0.183 0.000 2.283 163 K HA -0.106 4.167 4.320 -0.078 0.000 0.202 163 K C -0.233 176.305 176.600 -0.103 0.000 1.048 163 K CA 0.659 56.936 56.287 -0.017 0.000 0.948 163 K CB -0.070 32.342 32.500 -0.147 0.000 0.742 163 K HN 0.184 nan 8.250 nan 0.000 0.458 164 Y N 2.416 122.774 120.300 0.098 0.000 2.309 164 Y HA 0.216 4.728 4.550 -0.064 0.000 0.327 164 Y C -2.070 173.862 175.900 0.053 0.000 1.172 164 Y CA -2.938 55.204 58.100 0.069 0.000 1.280 164 Y CB 0.320 38.822 38.460 0.070 0.000 1.234 164 Y HN -0.023 nan 8.280 nan 0.000 0.512 165 P HA 0.003 nan 4.420 nan 0.000 0.268 165 P C -0.695 176.669 177.300 0.107 0.000 1.205 165 P CA 0.267 63.434 63.100 0.112 0.000 0.771 165 P CB 0.251 32.006 31.700 0.091 0.000 0.858 166 N N -1.125 117.619 118.700 0.074 0.000 2.754 166 N HA -0.123 4.571 4.740 -0.078 0.000 0.248 166 N C -1.073 174.492 175.510 0.092 0.000 1.093 166 N CA -0.123 52.972 53.050 0.074 0.000 0.699 166 N CB -1.546 36.984 38.487 0.071 0.000 1.016 166 N HN 0.093 nan 8.380 nan 0.000 0.552 167 V N 0.665 120.614 119.914 0.057 0.000 2.326 167 V HA 0.300 4.373 4.120 -0.078 0.000 0.281 167 V C 0.258 176.297 176.094 -0.093 0.000 1.015 167 V CA -0.392 61.909 62.300 0.002 0.000 0.823 167 V CB 1.598 33.429 31.823 0.013 0.000 1.009 167 V HN 0.101 nan 8.190 nan 0.000 0.436 168 K N 3.422 123.800 120.400 -0.036 0.000 2.208 168 K HA 0.651 4.924 4.320 -0.078 0.000 0.247 168 K C -0.748 175.916 176.600 0.107 0.000 0.953 168 K CA -0.751 55.561 56.287 0.041 0.000 0.837 168 K CB 2.637 35.223 32.500 0.143 0.000 1.131 168 K HN 0.647 nan 8.250 nan 0.000 0.431 169 Q N 2.388 122.361 119.800 0.289 0.000 2.340 169 Q HA 0.233 4.526 4.340 -0.078 0.000 0.268 169 Q C -1.831 174.416 176.000 0.411 0.000 1.031 169 Q CA -0.741 55.237 55.803 0.292 0.000 0.804 169 Q CB 1.559 30.493 28.738 0.327 0.000 1.286 169 Q HN 0.681 nan 8.270 nan 0.000 0.448 170 W N 4.100 125.381 121.300 -0.032 0.000 2.471 170 W HA 0.428 5.039 4.660 -0.081 0.000 0.318 170 W C -1.342 175.088 176.519 -0.148 0.000 1.034 170 W CA -0.694 56.490 57.345 -0.268 0.000 1.224 170 W CB 2.043 31.172 29.460 -0.551 0.000 1.335 170 W HN 0.625 nan 8.180 nan 0.000 0.452 171 S N 7.407 122.637 115.700 -0.783 0.000 2.448 171 S HA 0.238 4.661 4.470 -0.078 0.000 0.279 171 S C -1.469 172.668 174.600 -0.772 0.000 1.195 171 S CA -1.214 56.627 58.200 -0.598 0.000 1.051 171 S CB 1.348 64.274 63.200 -0.457 0.000 0.948 171 S HN 0.368 nan 8.310 nan 0.000 0.493 172 P HA -0.052 nan 4.420 nan 0.000 0.216 172 P C 1.436 178.719 177.300 -0.028 0.000 1.153 172 P CA 0.638 63.731 63.100 -0.010 0.000 0.844 172 P CB 0.075 31.830 31.700 0.092 0.000 0.787 173 M N -1.426 118.138 119.600 -0.060 0.000 2.156 173 M HA -0.094 4.339 4.480 -0.078 0.000 0.264 173 M C 1.682 178.034 176.300 0.086 0.000 1.067 173 M CA 1.923 57.232 55.300 0.016 0.000 1.131 173 M CB -1.112 31.523 32.600 0.059 0.000 1.368 173 M HN 0.017 nan 8.290 nan 0.000 0.416 174 H N -0.673 118.267 119.070 -0.217 0.000 2.551 174 H HA 0.180 4.690 4.556 -0.077 0.000 0.271 174 H C -0.166 174.986 175.328 -0.292 0.000 0.984 174 H CA -0.156 55.764 56.048 -0.213 0.000 1.164 174 H CB 0.274 29.917 29.762 -0.197 0.000 1.437 174 H HN 0.268 nan 8.280 nan 0.000 0.550 175 K N 1.639 121.842 120.400 -0.329 0.000 3.071 175 K HA -0.222 4.051 4.320 -0.078 0.000 0.262 175 K C -0.511 175.614 176.600 -0.791 0.000 0.977 175 K CA 0.742 56.729 56.287 -0.500 0.000 0.721 175 K CB -1.160 31.374 32.500 0.058 0.000 1.293 175 K HN 0.532 nan 8.250 nan 0.000 0.475 176 K N -1.460 118.320 120.400 -1.033 0.000 2.482 176 K HA 0.516 4.789 4.320 -0.078 0.000 0.257 176 K C -0.789 175.434 176.600 -0.630 0.000 0.969 176 K CA -1.155 54.771 56.287 -0.602 0.000 0.842 176 K CB 0.933 33.333 32.500 -0.166 0.000 1.359 176 K HN 0.051 nan 8.250 nan 0.000 0.441 177 W N 1.009 122.289 121.300 -0.034 0.000 2.150 177 W HA 0.336 4.948 4.660 -0.081 0.000 0.341 177 W C -0.328 176.223 176.519 0.054 0.000 1.276 177 W CA -0.589 56.829 57.345 0.122 0.000 1.238 177 W CB 1.028 30.624 29.460 0.228 0.000 1.128 177 W HN 0.136 nan 8.180 nan 0.000 0.581 178 V N 3.979 124.129 119.914 0.394 0.000 2.277 178 V HA 0.254 4.327 4.120 -0.078 0.000 0.269 178 V C -0.727 175.570 176.094 0.338 0.000 1.036 178 V CA -0.999 61.464 62.300 0.271 0.000 0.821 178 V CB 0.024 31.986 31.823 0.231 0.000 1.052 178 V HN 0.365 nan 8.190 nan 0.000 0.462 179 K N 5.019 125.548 120.400 0.215 0.000 2.413 179 K HA 0.833 5.106 4.320 -0.078 0.000 0.257 179 K C -1.143 175.494 176.600 0.062 0.000 0.946 179 K CA -0.547 55.844 56.287 0.173 0.000 0.823 179 K CB 2.213 34.811 32.500 0.162 0.000 1.109 179 K HN 0.281 nan 8.250 nan 0.000 0.427 184 S N 1.005 116.702 115.700 -0.005 0.000 2.481 184 S HA 0.295 4.718 4.470 -0.078 0.000 0.231 184 S C 2.481 177.067 174.600 -0.023 0.000 0.996 184 S CA 1.754 59.946 58.200 -0.013 0.000 0.942 184 S CB -0.259 62.932 63.200 -0.015 0.000 0.768 184 S HN 0.948 nan 8.310 nan 0.000 0.520 185 A N 1.242 124.048 122.820 -0.024 0.000 1.930 185 A HA -0.022 4.251 4.320 -0.078 0.000 0.217 185 A C 1.925 179.498 177.584 -0.020 0.000 1.175 185 A CA 1.371 53.390 52.037 -0.030 0.000 0.627 185 A CB -0.511 18.479 19.000 -0.017 0.000 0.815 185 A HN 0.692 nan 8.150 nan 0.000 0.443 186 E N -0.112 120.084 120.200 -0.007 0.000 2.106 186 E HA -0.119 4.184 4.350 -0.078 0.000 0.192 186 E C 1.812 178.409 176.600 -0.005 0.000 0.984 186 E CA 1.169 57.569 56.400 -0.000 0.000 0.806 186 E CB -0.277 29.429 29.700 0.010 0.000 0.750 186 E HN 0.693 nan 8.360 nan 0.000 0.458 187 I N 1.550 122.115 120.570 -0.008 0.000 2.252 187 I HA -0.225 3.898 4.170 -0.078 0.000 0.245 187 I C 1.727 177.832 176.117 -0.021 0.000 1.102 187 I CA 0.914 62.208 61.300 -0.010 0.000 1.385 187 I CB -0.260 37.734 38.000 -0.010 0.000 1.064 187 I HN 0.005 nan 8.210 nan 0.000 0.414 188 D N 0.348 120.729 120.400 -0.032 0.000 2.123 188 D HA -0.217 4.376 4.640 -0.078 0.000 0.196 188 D C 2.191 178.454 176.300 -0.061 0.000 0.992 188 D CA 1.209 55.181 54.000 -0.046 0.000 0.833 188 D CB -0.544 40.223 40.800 -0.055 0.000 0.954 188 D HN 0.381 nan 8.370 nan 0.000 0.455 189 C N 0.115 119.377 119.300 -0.065 0.000 2.466 189 C HA -0.026 4.387 4.460 -0.078 0.000 0.278 189 C C 2.528 177.478 174.990 -0.068 0.000 1.288 189 C CA 0.566 59.529 59.018 -0.091 0.000 1.722 189 C CB -0.874 26.813 27.740 -0.088 0.000 2.017 189 C HN 0.212 nan 8.230 nan 0.000 0.488 190 M N 0.959 120.543 119.600 -0.027 0.000 2.296 190 M HA -0.033 4.400 4.480 -0.078 0.000 0.265 190 M C 1.972 178.272 176.300 0.000 0.000 1.064 190 M CA 1.906 57.210 55.300 0.006 0.000 1.109 190 M CB -0.894 31.728 32.600 0.036 0.000 1.396 190 M HN 0.396 nan 8.290 nan 0.000 0.430 191 T N 0.211 114.755 114.554 -0.017 0.000 2.777 191 T HA -0.115 4.188 4.350 -0.078 0.000 0.266 191 T C 1.793 176.480 174.700 -0.021 0.000 1.040 191 T CA 1.414 63.505 62.100 -0.016 0.000 1.141 191 T CB -0.099 68.756 68.868 -0.022 0.000 0.868 191 T HN 0.433 nan 8.240 nan 0.000 0.444 192 K N 0.452 120.827 120.400 -0.042 0.000 2.155 192 K HA 0.133 4.407 4.320 -0.078 0.000 0.203 192 K C 2.170 178.742 176.600 -0.048 0.000 1.052 192 K CA 0.786 57.044 56.287 -0.048 0.000 0.948 192 K CB -0.180 32.270 32.500 -0.084 0.000 0.728 192 K HN 0.347 nan 8.250 nan 0.000 0.448 193 I N 0.900 121.433 120.570 -0.061 0.000 2.315 193 I HA -0.259 3.864 4.170 -0.078 0.000 0.248 193 I C 2.063 178.170 176.117 -0.016 0.000 1.117 193 I CA 1.205 62.456 61.300 -0.081 0.000 1.404 193 I CB -0.075 37.857 38.000 -0.113 0.000 1.071 193 I HN 0.107 nan 8.210 nan 0.000 0.419 194 L N -0.037 121.200 121.223 0.023 0.000 2.145 194 L HA -0.039 4.254 4.340 -0.078 0.000 0.201 194 L C 2.249 179.121 176.870 0.004 0.000 1.075 194 L CA 1.013 55.877 54.840 0.040 0.000 0.773 194 L CB -0.308 41.778 42.059 0.045 0.000 0.936 194 L HN 0.064 nan 8.230 nan 0.000 0.451 195 K N -0.049 120.352 120.400 0.001 0.000 2.361 195 K HA 0.240 4.513 4.320 -0.078 0.000 0.196 195 K C 0.755 177.374 176.600 0.031 0.000 1.039 195 K CA 0.498 56.784 56.287 -0.001 0.000 1.001 195 K CB 0.494 32.996 32.500 0.003 0.000 0.795 195 K HN 0.332 nan 8.250 nan 0.000 0.495 196 G N 1.800 110.623 108.800 0.039 0.000 2.631 196 G HA2 -0.188 3.725 3.960 -0.078 0.000 0.504 196 G HA3 -0.188 3.725 3.960 -0.078 0.000 0.504 196 G C -1.574 173.377 174.900 0.084 0.000 1.306 196 G CA -0.497 44.660 45.100 0.095 0.000 0.897 196 G HN 0.181 nan 8.290 nan 0.000 0.520 197 D N -0.549 119.912 120.400 0.101 0.000 2.364 197 D HA 0.328 4.921 4.640 -0.078 0.000 0.251 197 D C 1.114 177.357 176.300 -0.095 0.000 1.282 197 D CA -0.322 53.674 54.000 -0.008 0.000 0.927 197 D CB 0.978 41.745 40.800 -0.054 0.000 1.267 197 D HN 0.614 nan 8.370 nan 0.000 0.531 198 K N 2.502 122.777 120.400 -0.208 0.000 2.127 198 K HA -0.247 4.026 4.320 -0.078 0.000 0.208 198 K C 1.705 177.971 176.600 -0.556 0.000 1.047 198 K CA 1.896 57.749 56.287 -0.722 0.000 0.927 198 K CB 0.207 32.165 32.500 -0.903 0.000 0.716 198 K HN 0.304 nan 8.250 nan 0.000 0.450 199 K N -0.527 119.666 120.400 -0.344 0.000 2.211 199 K HA -0.140 4.133 4.320 -0.078 0.000 0.204 199 K C 0.495 176.917 176.600 -0.296 0.000 1.047 199 K CA 1.956 58.073 56.287 -0.282 0.000 0.935 199 K CB 0.123 32.501 32.500 -0.204 0.000 0.728 199 K HN 0.088 nan 8.250 nan 0.000 0.452 200 D N -0.013 120.205 120.400 -0.303 0.000 2.462 200 D HA 0.093 4.686 4.640 -0.078 0.000 0.221 200 D C -0.515 175.592 176.300 -0.322 0.000 1.173 200 D CA -0.136 53.618 54.000 -0.411 0.000 0.831 200 D CB 0.351 40.897 40.800 -0.424 0.000 1.001 200 D HN 0.164 nan 8.370 nan 0.000 0.499 201 N N -0.591 117.989 118.700 -0.200 0.000 2.753 201 N HA -0.157 4.537 4.740 -0.078 0.000 0.251 201 N C -0.622 175.133 175.510 0.408 0.000 1.097 201 N CA 0.359 53.455 53.050 0.076 0.000 0.786 201 N CB -1.310 37.256 38.487 0.132 0.000 1.137 201 N HN 0.081 nan 8.380 nan 0.000 0.566 202 V N 0.321 120.396 119.914 0.268 0.000 2.470 202 V HA 0.571 4.644 4.120 -0.078 0.000 0.276 202 V C 1.055 177.412 176.094 0.438 0.000 1.040 202 V CA -0.002 62.501 62.300 0.339 0.000 1.008 202 V CB 0.972 32.890 31.823 0.158 0.000 0.990 202 V HN 0.354 nan 8.190 nan 0.000 0.477 203 A N 4.354 127.364 122.820 0.316 0.000 2.256 203 A HA 0.721 4.994 4.320 -0.078 0.000 0.318 203 A C 0.448 178.024 177.584 -0.013 0.000 1.103 203 A CA -0.329 51.762 52.037 0.090 0.000 0.860 203 A CB 1.140 20.024 19.000 -0.194 0.000 1.182 203 A HN 0.770 nan 8.150 nan 0.000 0.501 204 S N -0.967 114.643 115.700 -0.149 0.000 2.584 204 S HA 0.182 4.606 4.470 -0.078 0.000 0.270 204 S C 1.230 175.753 174.600 -0.128 0.000 1.346 204 S CA -0.001 58.121 58.200 -0.129 0.000 1.018 204 S CB 0.599 63.685 63.200 -0.190 0.000 0.899 204 S HN 1.698 nan 8.310 nan 0.000 0.542 205 V N 1.833 121.706 119.914 -0.070 0.000 3.305 205 V HA 0.148 4.221 4.120 -0.078 0.000 0.269 205 V C 1.718 177.770 176.094 -0.069 0.000 1.157 205 V CA 0.897 63.172 62.300 -0.041 0.000 1.157 205 V CB -0.725 31.110 31.823 0.019 0.000 0.772 205 V HN 0.714 nan 8.190 nan 0.000 0.498 206 K N 1.333 121.662 120.400 -0.119 0.000 2.418 206 K HA 0.227 4.500 4.320 -0.078 0.000 0.195 206 K C 0.711 177.205 176.600 -0.177 0.000 1.035 206 K CA 1.106 57.313 56.287 -0.133 0.000 1.003 206 K CB 0.514 32.924 32.500 -0.150 0.000 0.793 206 K HN 0.710 nan 8.250 nan 0.000 0.494 207 V N -1.277 118.495 119.914 -0.236 0.000 3.155 207 V HA 0.469 4.542 4.120 -0.078 0.000 0.313 207 V C -0.139 175.867 176.094 -0.146 0.000 1.162 207 V CA -1.646 60.499 62.300 -0.258 0.000 1.048 207 V CB 1.657 33.118 31.823 -0.602 0.000 1.092 207 V HN 0.198 nan 8.190 nan 0.000 0.447 208 R N 0.564 121.025 120.500 -0.066 0.000 2.694 208 R HA 0.318 4.611 4.340 -0.078 0.000 0.268 208 R C 0.915 177.164 176.300 -0.086 0.000 1.061 208 R CA 0.371 56.452 56.100 -0.033 0.000 1.133 208 R CB 0.272 30.579 30.300 0.011 0.000 1.020 208 R HN 0.737 nan 8.270 nan 0.000 0.475 209 S N 1.153 116.802 115.700 -0.086 0.000 2.369 209 S HA -0.208 4.215 4.470 -0.078 0.000 0.225 209 S C 0.880 175.043 174.600 -0.728 0.000 1.043 209 S CA 1.982 60.070 58.200 -0.187 0.000 1.074 209 S CB -0.442 62.788 63.200 0.048 0.000 0.962 209 S HN 0.923 nan 8.310 nan 0.000 0.433 210 D N 0.848 120.858 120.400 -0.650 0.000 2.519 210 D HA 0.069 4.662 4.640 -0.078 0.000 0.238 210 D C 0.914 177.042 176.300 -0.287 0.000 1.192 210 D CA -0.347 53.164 54.000 -0.815 0.000 0.835 210 D CB -0.784 39.869 40.800 -0.245 0.000 0.975 210 D HN 0.334 nan 8.370 nan 0.000 0.490 211 F N 0.473 120.178 119.950 -0.408 0.000 2.063 211 F HA -0.189 4.290 4.527 -0.079 0.000 0.298 211 F C 1.490 177.136 175.800 -0.257 0.000 1.109 211 F CA 1.689 59.473 58.000 -0.360 0.000 1.212 211 F CB -0.381 38.293 39.000 -0.544 0.000 0.973 211 F HN 0.026 nan 8.300 nan 0.000 0.480 212 W N -1.222 120.053 121.300 -0.042 0.000 2.364 212 W HA -0.218 4.395 4.660 -0.080 0.000 0.281 212 W C 2.246 178.701 176.519 -0.107 0.000 1.219 212 W CA 0.779 58.070 57.345 -0.089 0.000 1.220 212 W CB -0.545 28.951 29.460 0.059 0.000 1.127 212 W HN 0.160 nan 8.180 nan 0.000 0.556 213 F N 0.392 120.344 119.950 0.003 0.000 2.473 213 F HA 0.002 4.483 4.527 -0.076 0.000 0.294 213 F C 2.224 177.999 175.800 -0.041 0.000 1.103 213 F CA 1.603 59.604 58.000 0.002 0.000 1.442 213 F CB -0.217 38.796 39.000 0.021 0.000 1.097 213 F HN -0.229 nan 8.300 nan 0.000 0.547 214 T N -1.451 113.048 114.554 -0.092 0.000 3.132 214 T HA 0.208 4.511 4.350 -0.078 0.000 0.274 214 T C 0.459 174.995 174.700 -0.272 0.000 1.011 214 T CA -0.714 61.293 62.100 -0.156 0.000 0.899 214 T CB -0.561 68.318 68.868 0.017 0.000 1.089 214 T HN 0.273 nan 8.240 nan 0.000 0.543 215 R N 1.298 121.528 120.500 -0.450 0.000 2.449 215 R HA 0.501 4.794 4.340 -0.078 0.000 0.296 215 R C -0.240 175.862 176.300 -0.331 0.000 1.047 215 R CA -0.594 55.130 56.100 -0.627 0.000 1.018 215 R CB 0.220 29.852 30.300 -1.112 0.000 0.962 215 R HN 0.046 nan 8.270 nan 0.000 0.428 216 V N 1.955 121.728 119.914 -0.235 0.000 3.653 216 V HA 0.026 4.099 4.120 -0.078 0.000 0.282 216 V C 1.464 177.495 176.094 -0.105 0.000 0.993 216 V CA -0.476 61.743 62.300 -0.135 0.000 0.986 216 V CB 1.098 32.870 31.823 -0.086 0.000 1.249 216 V HN 0.838 nan 8.190 nan 0.000 0.423 217 E N 1.348 121.512 120.200 -0.061 0.000 2.140 217 E HA 0.023 4.326 4.350 -0.078 0.000 0.191 217 E C 1.983 178.576 176.600 -0.012 0.000 0.973 217 E CA 1.090 57.471 56.400 -0.033 0.000 0.829 217 E CB -0.438 29.247 29.700 -0.025 0.000 0.781 217 E HN 0.884 nan 8.360 nan 0.000 0.466 218 G N 1.430 110.223 108.800 -0.012 0.000 2.990 218 G HA2 -0.099 3.814 3.960 -0.078 0.000 0.206 218 G HA3 -0.099 3.814 3.960 -0.078 0.000 0.206 218 G C 0.202 175.111 174.900 0.015 0.000 1.169 218 G CA -0.001 45.100 45.100 0.000 0.000 0.819 218 G HN 0.071 nan 8.290 nan 0.000 0.517 219 E N 0.330 120.545 120.200 0.026 0.000 2.151 219 E HA 0.482 4.785 4.350 -0.078 0.000 0.275 219 E C -0.165 176.523 176.600 0.147 0.000 0.936 219 E CA -0.539 55.912 56.400 0.086 0.000 0.777 219 E CB 1.760 31.515 29.700 0.092 0.000 1.108 219 E HN 0.024 nan 8.360 nan 0.000 0.401 220 R N 1.102 121.663 120.500 0.103 0.000 2.854 220 R HA 0.415 4.708 4.340 -0.078 0.000 0.271 220 R C -0.835 175.397 176.300 -0.114 0.000 0.994 220 R CA -0.720 55.413 56.100 0.056 0.000 0.945 220 R CB 2.286 32.601 30.300 0.025 0.000 1.194 220 R HN 0.408 nan 8.270 nan 0.000 0.476 221 T N 3.752 118.153 114.554 -0.254 0.000 2.749 221 T HA 0.257 4.560 4.350 -0.078 0.000 0.295 221 T C -2.239 172.332 174.700 -0.215 0.000 0.936 221 T CA -1.142 60.709 62.100 -0.416 0.000 1.060 221 T CB 1.052 69.584 68.868 -0.561 0.000 0.904 221 T HN 0.291 nan 8.240 nan 0.000 0.500 222 P HA 0.122 nan 4.420 nan 0.000 0.266 222 P C -0.014 177.224 177.300 -0.103 0.000 1.195 222 P CA -0.322 62.706 63.100 -0.118 0.000 0.768 222 P CB 0.326 31.961 31.700 -0.110 0.000 0.838 223 S N 2.246 117.905 115.700 -0.068 0.000 2.593 223 S HA 0.403 4.826 4.470 -0.078 0.000 0.269 223 S C 0.025 174.596 174.600 -0.048 0.000 1.334 223 S CA -0.668 57.501 58.200 -0.052 0.000 1.015 223 S CB 0.342 63.521 63.200 -0.035 0.000 0.912 223 S HN 0.425 nan 8.310 nan 0.000 0.541 224 M N 2.821 122.397 119.600 -0.039 0.000 2.043 224 M HA 0.314 4.747 4.480 -0.078 0.000 0.322 224 M C -0.327 175.959 176.300 -0.024 0.000 0.962 224 M CA -0.623 54.657 55.300 -0.032 0.000 0.927 224 M CB 1.041 33.623 32.600 -0.030 0.000 1.466 224 M HN 0.762 nan 8.290 nan 0.000 0.412 225 K N 2.738 123.124 120.400 -0.023 0.000 2.489 225 K HA 0.072 4.346 4.320 -0.078 0.000 0.278 225 K C 0.013 176.604 176.600 -0.016 0.000 1.000 225 K CA 0.242 56.517 56.287 -0.019 0.000 1.012 225 K CB -0.035 32.453 32.500 -0.019 0.000 0.903 225 K HN 0.733 nan 8.250 nan 0.000 0.485 226 T N 1.595 116.141 114.554 -0.014 0.000 2.788 226 T HA -0.199 4.104 4.350 -0.078 0.000 0.268 226 T C 2.052 176.745 174.700 -0.011 0.000 1.044 226 T CA 1.884 63.977 62.100 -0.011 0.000 1.139 226 T CB -0.300 68.562 68.868 -0.010 0.000 0.867 226 T HN 0.841 nan 8.240 nan 0.000 0.454 227 S N 1.704 117.397 115.700 -0.012 0.000 2.383 227 S HA -0.086 4.337 4.470 -0.078 0.000 0.229 227 S C 2.049 176.640 174.600 -0.015 0.000 1.030 227 S CA 0.973 59.165 58.200 -0.013 0.000 1.002 227 S CB -0.786 62.406 63.200 -0.014 0.000 0.829 227 S HN 0.515 nan 8.310 nan 0.000 0.467 228 I N 1.179 121.739 120.570 -0.017 0.000 2.286 228 I HA -0.088 4.035 4.170 -0.078 0.000 0.245 228 I C 2.428 178.535 176.117 -0.017 0.000 1.104 228 I CA 0.805 62.092 61.300 -0.021 0.000 1.397 228 I CB -0.445 37.540 38.000 -0.025 0.000 1.072 228 I HN 0.215 nan 8.210 nan 0.000 0.417 229 V N 1.043 120.951 119.914 -0.011 0.000 2.332 229 V HA -0.286 3.787 4.120 -0.078 0.000 0.248 229 V C 2.283 178.377 176.094 0.000 0.000 1.055 229 V CA 1.972 64.271 62.300 -0.003 0.000 1.038 229 V CB -0.684 31.137 31.823 -0.003 0.000 0.651 229 V HN 0.469 nan 8.190 nan 0.000 0.450 230 E N 0.089 120.287 120.200 -0.004 0.000 2.112 230 E HA -0.042 4.261 4.350 -0.078 0.000 0.190 230 E C 2.352 178.950 176.600 -0.003 0.000 0.979 230 E CA 0.991 57.390 56.400 -0.002 0.000 0.814 230 E CB -0.302 29.395 29.700 -0.004 0.000 0.762 230 E HN 0.583 nan 8.360 nan 0.000 0.460 231 A N 1.635 124.450 122.820 -0.008 0.000 1.883 231 A HA -0.187 4.086 4.320 -0.078 0.000 0.217 231 A C 2.190 179.767 177.584 -0.011 0.000 1.186 231 A CA 1.201 53.230 52.037 -0.012 0.000 0.624 231 A CB -0.640 18.349 19.000 -0.019 0.000 0.822 231 A HN 0.137 nan 8.150 nan 0.000 0.444 232 I N -0.419 120.142 120.570 -0.015 0.000 2.394 232 I HA -0.214 3.909 4.170 -0.078 0.000 0.251 232 I C 2.892 179.022 176.117 0.021 0.000 1.136 232 I CA 0.813 62.104 61.300 -0.015 0.000 1.425 232 I CB -0.331 37.647 38.000 -0.037 0.000 1.079 232 I HN 0.361 nan 8.210 nan 0.000 0.425 233 A N 0.800 123.634 122.820 0.022 0.000 1.902 233 A HA -0.209 4.064 4.320 -0.078 0.000 0.217 233 A C 2.085 179.684 177.584 0.026 0.000 1.181 233 A CA 1.755 53.810 52.037 0.030 0.000 0.623 233 A CB -0.738 18.272 19.000 0.017 0.000 0.818 233 A HN 0.464 nan 8.150 nan 0.000 0.443 234 N N -1.021 117.689 118.700 0.016 0.000 2.409 234 N HA -0.064 4.629 4.740 -0.078 0.000 0.179 234 N C -0.669 174.851 175.510 0.017 0.000 1.032 234 N CA 0.877 53.935 53.050 0.013 0.000 0.898 234 N CB 0.227 38.717 38.487 0.006 0.000 0.971 234 N HN 0.419 nan 8.380 nan 0.000 0.441 235 D N -0.507 119.903 120.400 0.018 0.000 2.318 235 D HA 0.164 4.757 4.640 -0.078 0.000 0.233 235 D C 0.253 176.565 176.300 0.021 0.000 1.348 235 D CA -0.347 53.665 54.000 0.019 0.000 0.983 235 D CB 0.604 41.408 40.800 0.007 0.000 1.416 235 D HN -0.167 nan 8.370 nan 0.000 0.558 236 R N 1.460 121.992 120.500 0.053 0.000 2.285 236 R HA -0.025 4.268 4.340 -0.078 0.000 0.213 236 R C 0.984 177.305 176.300 0.035 0.000 1.068 236 R CA 0.756 56.899 56.100 0.072 0.000 1.004 236 R CB 0.315 30.723 30.300 0.180 0.000 0.873 236 R HN 0.520 nan 8.270 nan 0.000 0.467 237 E N 0.470 120.688 120.200 0.029 0.000 2.409 237 E HA -0.134 4.169 4.350 -0.078 0.000 0.198 237 E C 1.465 178.039 176.600 -0.043 0.000 1.024 237 E CA 0.438 56.843 56.400 0.007 0.000 0.861 237 E CB 0.180 29.886 29.700 0.009 0.000 0.788 237 E HN 0.278 nan 8.360 nan 0.000 0.521 238 Q N -0.335 119.434 119.800 -0.051 0.000 2.435 238 Q HA 0.038 4.331 4.340 -0.078 0.000 0.207 238 Q C 1.915 177.843 176.000 -0.120 0.000 0.956 238 Q CA 0.567 56.326 55.803 -0.073 0.000 0.917 238 Q CB 0.132 28.838 28.738 -0.053 0.000 0.997 238 Q HN 0.231 nan 8.270 nan 0.000 0.497 239 A N 1.023 123.741 122.820 -0.171 0.000 2.178 239 A HA -0.156 4.117 4.320 -0.078 0.000 0.218 239 A C 1.859 179.338 177.584 -0.174 0.000 1.157 239 A CA 1.127 52.999 52.037 -0.274 0.000 0.689 239 A CB -0.079 18.502 19.000 -0.697 0.000 0.787 239 A HN 0.212 nan 8.150 nan 0.000 0.465 240 K N -0.785 119.476 120.400 -0.231 0.000 2.323 240 K HA 0.073 4.347 4.320 -0.078 0.000 0.197 240 K C 1.585 178.050 176.600 -0.225 0.000 1.043 240 K CA 1.011 57.073 56.287 -0.376 0.000 0.997 240 K CB 0.264 32.540 32.500 -0.372 0.000 0.807 240 K HN 0.456 nan 8.250 nan 0.000 0.497 241 V N -2.094 117.732 119.914 -0.147 0.000 3.431 241 V HA 0.146 4.219 4.120 -0.078 0.000 0.253 241 V C 1.342 177.387 176.094 -0.082 0.000 1.184 241 V CA 0.470 62.708 62.300 -0.103 0.000 1.104 241 V CB -0.141 31.635 31.823 -0.078 0.000 0.799 241 V HN 0.102 nan 8.190 nan 0.000 0.462 242 L N 0.015 121.188 121.223 -0.084 0.000 2.556 242 L HA 0.440 4.733 4.340 -0.078 0.000 0.226 242 L C 0.519 177.355 176.870 -0.057 0.000 1.089 242 L CA 0.223 55.025 54.840 -0.064 0.000 0.864 242 L CB 0.397 42.419 42.059 -0.061 0.000 1.067 242 L HN 0.223 nan 8.230 nan 0.000 0.477 243 L N -0.119 121.066 121.223 -0.063 0.000 2.331 243 L HA 0.374 4.667 4.340 -0.078 0.000 0.275 243 L C 0.586 177.445 176.870 -0.017 0.000 1.022 243 L CA -0.634 54.189 54.840 -0.027 0.000 0.812 243 L CB 1.762 43.822 42.059 0.001 0.000 1.257 243 L HN 0.049 nan 8.230 nan 0.000 0.435 244 T N -2.884 111.671 114.554 0.002 0.000 2.813 244 T HA 0.035 4.339 4.350 -0.078 0.000 0.297 244 T C 0.930 175.659 174.700 0.048 0.000 1.036 244 T CA -0.414 61.690 62.100 0.007 0.000 1.044 244 T CB 1.240 70.110 68.868 0.004 0.000 0.993 244 T HN 0.781 nan 8.240 nan 0.000 0.535 245 E N 0.175 120.399 120.200 0.040 0.000 2.118 245 E HA -0.194 4.109 4.350 -0.078 0.000 0.195 245 E C 2.159 178.832 176.600 0.122 0.000 0.992 245 E CA 1.366 57.818 56.400 0.087 0.000 0.804 245 E CB -0.274 29.457 29.700 0.052 0.000 0.741 245 E HN 0.725 nan 8.360 nan 0.000 0.458 246 S N 0.052 115.796 115.700 0.073 0.000 2.355 246 S HA -0.177 4.246 4.470 -0.078 0.000 0.222 246 S C 1.705 176.345 174.600 0.066 0.000 1.031 246 S CA 1.503 59.739 58.200 0.059 0.000 0.993 246 S CB -0.154 63.063 63.200 0.029 0.000 0.859 246 S HN 0.320 nan 8.310 nan 0.000 0.453 247 E N -0.860 119.379 120.200 0.066 0.000 2.150 247 E HA -0.119 4.184 4.350 -0.078 0.000 0.193 247 E C 1.784 178.459 176.600 0.125 0.000 0.985 247 E CA 1.161 57.600 56.400 0.065 0.000 0.814 247 E CB -0.260 29.463 29.700 0.038 0.000 0.752 247 E HN 0.734 nan 8.360 nan 0.000 0.466 248 Y N 2.136 122.451 120.300 0.025 0.000 2.242 248 Y HA -0.162 4.342 4.550 -0.076 0.000 0.291 248 Y C 1.736 177.715 175.900 0.132 0.000 1.137 248 Y CA 1.295 59.427 58.100 0.053 0.000 1.181 248 Y CB -0.015 38.445 38.460 -0.000 0.000 0.989 248 Y HN -0.030 nan 8.280 nan 0.000 0.527 249 N N 0.218 118.958 118.700 0.067 0.000 2.120 249 N HA -0.143 4.550 4.740 -0.078 0.000 0.188 249 N C 1.840 177.329 175.510 -0.034 0.000 1.024 249 N CA 1.231 54.274 53.050 -0.011 0.000 0.852 249 N CB -0.309 38.213 38.487 0.060 0.000 1.003 249 N HN 0.305 nan 8.380 nan 0.000 0.424 250 R N 0.325 120.830 120.500 0.009 0.000 2.096 250 R HA -0.123 4.170 4.340 -0.078 0.000 0.235 250 R C 2.047 178.330 176.300 -0.029 0.000 1.127 250 R CA 0.675 56.776 56.100 0.001 0.000 0.968 250 R CB -1.071 29.235 30.300 0.009 0.000 0.861 250 R HN 0.439 nan 8.270 nan 0.000 0.440 251 Y N 2.221 122.430 120.300 -0.153 0.000 2.128 251 Y HA -0.239 4.267 4.550 -0.074 0.000 0.284 251 Y C 2.002 177.739 175.900 -0.272 0.000 1.154 251 Y CA 1.715 59.698 58.100 -0.194 0.000 1.149 251 Y CB -0.085 38.261 38.460 -0.189 0.000 0.976 251 Y HN -0.082 nan 8.280 nan 0.000 0.505 252 K N 0.122 120.305 120.400 -0.362 0.000 2.097 252 K HA -0.171 4.102 4.320 -0.078 0.000 0.205 252 K C 1.935 178.326 176.600 -0.347 0.000 1.050 252 K CA 1.793 57.821 56.287 -0.432 0.000 0.938 252 K CB -0.174 32.148 32.500 -0.296 0.000 0.718 252 K HN 0.520 nan 8.250 nan 0.000 0.442 253 E N 0.856 120.930 120.200 -0.210 0.000 2.051 253 E HA -0.155 4.148 4.350 -0.078 0.000 0.192 253 E C 1.707 178.186 176.600 -0.202 0.000 0.991 253 E CA 1.050 57.373 56.400 -0.128 0.000 0.799 253 E CB -0.102 29.590 29.700 -0.013 0.000 0.748 253 E HN 0.248 nan 8.360 nan 0.000 0.449 254 N N 0.738 119.303 118.700 -0.226 0.000 2.381 254 N HA -0.080 4.613 4.740 -0.078 0.000 0.182 254 N C 1.754 177.043 175.510 -0.369 0.000 1.025 254 N CA 0.542 53.454 53.050 -0.231 0.000 0.888 254 N CB -0.116 38.268 38.487 -0.171 0.000 0.965 254 N HN 0.144 nan 8.380 nan 0.000 0.438 255 L N -0.045 120.837 121.223 -0.568 0.000 2.012 255 L HA -0.139 4.155 4.340 -0.078 0.000 0.210 255 L C 1.833 178.366 176.870 -0.560 0.000 1.073 255 L CA 0.944 55.315 54.840 -0.782 0.000 0.748 255 L CB -0.418 40.849 42.059 -1.321 0.000 0.891 255 L HN 0.020 nan 8.230 nan 0.000 0.431 256 V N -0.251 119.394 119.914 -0.448 0.000 2.759 256 V HA -0.218 3.855 4.120 -0.078 0.000 0.256 256 V C 2.176 178.059 176.094 -0.352 0.000 1.080 256 V CA 1.200 63.293 62.300 -0.346 0.000 1.101 256 V CB -0.330 31.156 31.823 -0.562 0.000 0.698 256 V HN 0.373 nan 8.190 nan 0.000 0.477 257 L N -1.101 119.913 121.223 -0.349 0.000 2.249 257 L HA 0.062 4.355 4.340 -0.078 0.000 0.207 257 L C 2.089 178.831 176.870 -0.213 0.000 1.090 257 L CA 0.743 55.382 54.840 -0.336 0.000 0.802 257 L CB -0.144 41.786 42.059 -0.215 0.000 0.947 257 L HN 0.248 nan 8.230 nan 0.000 0.453 258 I N -1.627 118.815 120.570 -0.213 0.000 3.136 258 I HA 0.068 4.191 4.170 -0.078 0.000 0.262 258 I C 0.795 176.741 176.117 -0.285 0.000 1.132 258 I CA 0.346 61.512 61.300 -0.222 0.000 1.450 258 I CB -0.408 37.465 38.000 -0.212 0.000 1.315 258 I HN 0.040 nan 8.210 nan 0.000 0.460 259 D N 1.650 121.922 120.400 -0.213 0.000 2.371 259 D HA -0.008 4.585 4.640 -0.078 0.000 0.256 259 D C 0.912 177.263 176.300 0.085 0.000 1.193 259 D CA -0.013 53.923 54.000 -0.106 0.000 0.881 259 D CB 0.986 41.815 40.800 0.048 0.000 1.143 259 D HN -0.120 nan 8.370 nan 0.000 0.473 260 F N 1.935 121.957 119.950 0.121 0.000 2.216 260 F HA -0.138 4.346 4.527 -0.072 0.000 0.300 260 F C 2.075 177.949 175.800 0.123 0.000 1.085 260 F CA 0.582 58.659 58.000 0.127 0.000 1.326 260 F CB -0.401 38.684 39.000 0.141 0.000 1.027 260 F HN 0.399 nan 8.300 nan 0.000 0.497 261 D N -1.345 119.239 120.400 0.307 0.000 2.263 261 D HA -0.194 4.400 4.640 -0.078 0.000 0.208 261 D C 1.261 177.537 176.300 -0.041 0.000 0.971 261 D CA 1.159 55.232 54.000 0.121 0.000 0.867 261 D CB -0.388 40.441 40.800 0.049 0.000 0.929 261 D HN 0.334 nan 8.370 nan 0.000 0.492 262 Y N 0.282 120.607 120.300 0.041 0.000 2.583 262 Y HA 0.267 4.773 4.550 -0.072 0.000 0.294 262 Y C 0.748 176.638 175.900 -0.018 0.000 1.170 262 Y CA -0.384 57.705 58.100 -0.017 0.000 1.265 262 Y CB -0.145 38.267 38.460 -0.079 0.000 1.119 262 Y HN -0.169 nan 8.280 nan 0.000 0.522 263 I N 3.418 124.054 120.570 0.109 0.000 2.494 263 I HA 0.085 4.208 4.170 -0.078 0.000 0.289 263 I C -1.975 174.044 176.117 -0.165 0.000 1.106 263 I CA -1.867 59.419 61.300 -0.024 0.000 1.369 263 I CB 0.347 38.339 38.000 -0.012 0.000 1.410 263 I HN -0.060 nan 8.210 nan 0.000 0.523 264 P HA -0.089 nan 4.420 nan 0.000 0.264 264 P C 0.265 177.465 177.300 -0.165 0.000 1.173 264 P CA 0.146 63.150 63.100 -0.161 0.000 0.761 264 P CB 0.515 32.122 31.700 -0.154 0.000 0.794 265 D N 1.863 122.210 120.400 -0.088 0.000 2.149 265 D HA -0.175 4.419 4.640 -0.078 0.000 0.198 265 D C 1.582 177.838 176.300 -0.073 0.000 0.990 265 D CA 1.307 55.263 54.000 -0.073 0.000 0.839 265 D CB -0.398 40.377 40.800 -0.042 0.000 0.948 265 D HN 0.532 nan 8.370 nan 0.000 0.460 266 N N 1.013 119.672 118.700 -0.068 0.000 2.244 266 N HA -0.155 4.538 4.740 -0.078 0.000 0.183 266 N C 1.789 177.261 175.510 -0.064 0.000 1.016 266 N CA 0.620 53.642 53.050 -0.047 0.000 0.866 266 N CB -0.341 38.132 38.487 -0.024 0.000 0.980 266 N HN 0.164 nan 8.380 nan 0.000 0.430 267 I N 1.840 122.297 120.570 -0.189 0.000 2.163 267 I HA -0.084 4.039 4.170 -0.078 0.000 0.240 267 I C 2.688 178.752 176.117 -0.087 0.000 1.081 267 I CA 1.039 62.180 61.300 -0.265 0.000 1.353 267 I CB -1.579 35.894 38.000 -0.877 0.000 1.054 267 I HN 0.185 nan 8.210 nan 0.000 0.407 268 A N -0.096 122.642 122.820 -0.136 0.000 1.933 268 A HA -0.212 4.061 4.320 -0.078 0.000 0.218 268 A C 2.610 180.181 177.584 -0.022 0.000 1.175 268 A CA 2.084 54.079 52.037 -0.070 0.000 0.628 268 A CB -0.798 18.146 19.000 -0.093 0.000 0.814 268 A HN 0.420 nan 8.150 nan 0.000 0.444 269 S N 0.092 115.778 115.700 -0.023 0.000 2.368 269 S HA -0.189 4.235 4.470 -0.078 0.000 0.225 269 S C 1.977 176.599 174.600 0.037 0.000 1.030 269 S CA 1.635 59.835 58.200 -0.001 0.000 0.999 269 S CB -0.541 62.657 63.200 -0.004 0.000 0.844 269 S HN 0.666 nan 8.310 nan 0.000 0.459 270 N N 1.533 120.267 118.700 0.055 0.000 2.084 270 N HA 0.004 4.697 4.740 -0.078 0.000 0.190 270 N C 1.799 177.364 175.510 0.092 0.000 1.030 270 N CA 1.475 54.567 53.050 0.069 0.000 0.849 270 N CB -0.614 37.917 38.487 0.073 0.000 1.012 270 N HN 0.464 nan 8.380 nan 0.000 0.423 271 I N 0.555 121.193 120.570 0.114 0.000 2.163 271 I HA -0.245 3.878 4.170 -0.078 0.000 0.243 271 I C 2.105 178.349 176.117 0.211 0.000 1.085 271 I CA 0.930 62.336 61.300 0.176 0.000 1.347 271 I CB -0.353 37.759 38.000 0.188 0.000 1.044 271 I HN -0.076 nan 8.210 nan 0.000 0.408 272 V N 1.175 121.159 119.914 0.116 0.000 2.261 272 V HA -0.305 3.768 4.120 -0.078 0.000 0.246 272 V C 2.006 178.205 176.094 0.175 0.000 1.047 272 V CA 2.439 64.793 62.300 0.091 0.000 1.015 272 V CB -1.021 30.790 31.823 -0.020 0.000 0.642 272 V HN 0.478 nan 8.190 nan 0.000 0.446 273 N N -0.919 117.863 118.700 0.136 0.000 2.094 273 N HA -0.276 4.417 4.740 -0.078 0.000 0.191 273 N C 1.942 177.553 175.510 0.168 0.000 1.023 273 N CA 1.808 54.934 53.050 0.127 0.000 0.857 273 N CB -0.341 38.199 38.487 0.088 0.000 1.013 273 N HN 0.611 nan 8.380 nan 0.000 0.426 274 Y N 0.739 121.093 120.300 0.091 0.000 2.128 274 Y HA -0.327 4.171 4.550 -0.087 0.000 0.284 274 Y C 2.354 178.351 175.900 0.163 0.000 1.154 274 Y CA 1.534 59.692 58.100 0.097 0.000 1.149 274 Y CB -0.608 37.893 38.460 0.067 0.000 0.976 274 Y HN 0.126 nan 8.280 nan 0.000 0.505 275 Y N 1.248 121.710 120.300 0.270 0.000 2.097 275 Y HA -0.314 4.195 4.550 -0.068 0.000 0.282 275 Y C 2.163 178.124 175.900 0.102 0.000 1.152 275 Y CA 2.243 60.455 58.100 0.186 0.000 1.136 275 Y CB -0.598 37.988 38.460 0.210 0.000 0.975 275 Y HN 0.169 nan 8.280 nan 0.000 0.498 276 N N -0.466 118.426 118.700 0.320 0.000 2.289 276 N HA -0.121 4.572 4.740 -0.078 0.000 0.184 276 N C 1.384 176.920 175.510 0.043 0.000 1.016 276 N CA 1.478 54.645 53.050 0.195 0.000 0.872 276 N CB -0.310 38.284 38.487 0.178 0.000 0.973 276 N HN 0.229 nan 8.380 nan 0.000 0.433 277 S N -0.550 115.140 115.700 -0.016 0.000 2.577 277 S HA 0.078 4.502 4.470 -0.078 0.000 0.219 277 S C -0.055 174.432 174.600 -0.187 0.000 0.962 277 S CA -0.474 57.669 58.200 -0.094 0.000 0.921 277 S CB -0.132 63.007 63.200 -0.102 0.000 0.789 277 S HN 0.311 nan 8.310 nan 0.000 0.497 278 Y N 3.353 123.459 120.300 -0.323 0.000 2.393 278 Y HA 0.316 4.818 4.550 -0.081 0.000 0.338 278 Y C 0.284 176.031 175.900 -0.255 0.000 1.029 278 Y CA -0.429 57.450 58.100 -0.368 0.000 1.239 278 Y CB 0.393 38.591 38.460 -0.437 0.000 1.170 278 Y HN -0.100 nan 8.280 nan 0.000 0.515 279 K N 7.547 127.707 120.400 -0.399 0.000 2.263 279 K HA 0.370 4.643 4.320 -0.078 0.000 0.272 279 K C -1.266 175.219 176.600 -0.191 0.000 1.033 279 K CA -0.496 55.654 56.287 -0.228 0.000 0.884 279 K CB 0.456 32.816 32.500 -0.234 0.000 1.107 279 K HN 0.757 nan 8.250 nan 0.000 0.460 280 L N 6.048 127.259 121.223 -0.020 0.000 2.397 280 L HA 0.277 4.571 4.340 -0.078 0.000 0.271 280 L C -1.940 174.893 176.870 -0.063 0.000 1.148 280 L CA -2.073 52.776 54.840 0.016 0.000 0.825 280 L CB 0.614 42.674 42.059 0.001 0.000 1.117 280 L HN 0.532 nan 8.230 nan 0.000 0.456 281 P HA 0.199 nan 4.420 nan 0.000 0.281 281 P C -2.409 174.852 177.300 -0.066 0.000 1.252 281 P CA -1.243 61.806 63.100 -0.086 0.000 0.778 281 P CB 0.026 31.663 31.700 -0.105 0.000 0.895 282 P HA 0.034 nan 4.420 nan 0.000 0.265 282 P C 0.719 177.995 177.300 -0.041 0.000 1.187 282 P CA 0.161 63.233 63.100 -0.045 0.000 0.766 282 P CB 0.919 32.598 31.700 -0.035 0.000 0.820 283 R N 1.823 122.292 120.500 -0.052 0.000 2.241 283 R HA -0.078 4.215 4.340 -0.078 0.000 0.224 283 R C 2.334 178.609 176.300 -0.042 0.000 1.101 283 R CA 1.339 57.403 56.100 -0.061 0.000 0.995 283 R CB -0.797 29.463 30.300 -0.067 0.000 0.870 283 R HN 0.673 nan 8.270 nan 0.000 0.463 284 G N 1.219 110.004 108.800 -0.025 0.000 2.470 284 G HA2 -0.231 3.682 3.960 -0.078 0.000 0.220 284 G HA3 -0.231 3.682 3.960 -0.078 0.000 0.220 284 G C 1.250 176.172 174.900 0.037 0.000 1.121 284 G CA 0.421 45.516 45.100 -0.008 0.000 0.766 284 G HN 0.169 nan 8.290 nan 0.000 0.553 285 K N 0.367 120.800 120.400 0.055 0.000 2.103 285 K HA 0.074 4.347 4.320 -0.078 0.000 0.204 285 K C 2.387 179.063 176.600 0.126 0.000 1.052 285 K CA 0.382 56.756 56.287 0.146 0.000 0.945 285 K CB -0.347 32.279 32.500 0.209 0.000 0.722 285 K HN 0.410 nan 8.250 nan 0.000 0.443 286 I N 0.270 120.854 120.570 0.024 0.000 2.091 286 I HA -0.365 3.758 4.170 -0.078 0.000 0.239 286 I C 2.508 178.497 176.117 -0.212 0.000 1.061 286 I CA 1.689 62.916 61.300 -0.122 0.000 1.317 286 I CB -0.581 37.214 38.000 -0.342 0.000 1.031 286 I HN 0.045 nan 8.210 nan 0.000 0.401 287 Y N 2.316 122.455 120.300 -0.269 0.000 2.053 287 Y HA -0.375 4.128 4.550 -0.079 0.000 0.277 287 Y C 2.998 178.844 175.900 -0.089 0.000 1.159 287 Y CA 2.380 60.354 58.100 -0.209 0.000 1.125 287 Y CB -0.450 37.928 38.460 -0.136 0.000 0.969 287 Y HN 0.273 nan 8.280 nan 0.000 0.492 288 S N -0.762 115.028 115.700 0.149 0.000 2.419 288 S HA -0.306 4.117 4.470 -0.078 0.000 0.235 288 S C 1.849 176.404 174.600 -0.075 0.000 1.019 288 S CA 1.415 59.652 58.200 0.061 0.000 0.982 288 S CB -1.304 61.963 63.200 0.111 0.000 0.789 288 S HN 0.720 nan 8.310 nan 0.000 0.490 289 Y N 1.538 121.680 120.300 -0.263 0.000 2.243 289 Y HA 0.134 4.638 4.550 -0.077 0.000 0.293 289 Y C 1.775 177.571 175.900 -0.173 0.000 1.124 289 Y CA 0.421 58.252 58.100 -0.449 0.000 1.159 289 Y CB -0.731 37.237 38.460 -0.819 0.000 1.008 289 Y HN 0.158 nan 8.280 nan 0.000 0.527 290 F N 0.068 119.618 119.950 -0.668 0.000 2.126 290 F HA -0.223 4.256 4.527 -0.079 0.000 0.299 290 F C 2.478 177.943 175.800 -0.559 0.000 1.096 290 F CA 1.623 59.203 58.000 -0.701 0.000 1.255 290 F CB -1.147 37.546 39.000 -0.512 0.000 0.997 290 F HN -0.032 nan 8.300 nan 0.000 0.479 291 V N -0.183 119.544 119.914 -0.312 0.000 2.379 291 V HA -0.260 3.813 4.120 -0.078 0.000 0.245 291 V C 2.379 178.342 176.094 -0.217 0.000 1.044 291 V CA 1.875 64.007 62.300 -0.280 0.000 1.036 291 V CB -0.745 30.902 31.823 -0.294 0.000 0.664 291 V HN 0.249 nan 8.190 nan 0.000 0.453 292 K N 0.843 121.117 120.400 -0.210 0.000 2.211 292 K HA -0.136 4.137 4.320 -0.078 0.000 0.204 292 K C 1.714 178.209 176.600 -0.176 0.000 1.047 292 K CA 1.596 57.794 56.287 -0.149 0.000 0.935 292 K CB -0.184 32.253 32.500 -0.105 0.000 0.728 292 K HN 0.475 nan 8.250 nan 0.000 0.452 293 A N -0.030 122.602 122.820 -0.314 0.000 2.345 293 A HA 0.275 4.548 4.320 -0.078 0.000 0.225 293 A C 1.035 178.460 177.584 -0.265 0.000 1.243 293 A CA 0.513 52.362 52.037 -0.314 0.000 0.875 293 A CB -0.104 18.569 19.000 -0.546 0.000 0.929 293 A HN 0.478 nan 8.150 nan 0.000 0.502 294 G N -0.653 108.016 108.800 -0.219 0.000 2.179 294 G HA2 -0.239 3.674 3.960 -0.078 0.000 0.257 294 G HA3 -0.239 3.674 3.960 -0.078 0.000 0.257 294 G C 0.293 175.087 174.900 -0.177 0.000 1.010 294 G CA 0.517 45.525 45.100 -0.153 0.000 0.736 294 G HN 0.562 nan 8.290 nan 0.000 0.513 295 L N 1.746 122.786 121.223 -0.306 0.000 3.001 295 L HA 0.230 4.523 4.340 -0.078 0.000 0.234 295 L C 2.305 179.046 176.870 -0.216 0.000 1.321 295 L CA 0.380 55.008 54.840 -0.355 0.000 1.138 295 L CB 0.132 41.754 42.059 -0.728 0.000 1.503 295 L HN 0.392 nan 8.230 nan 0.000 0.487 296 S N -0.470 115.151 115.700 -0.132 0.000 2.392 296 S HA -0.227 4.197 4.470 -0.078 0.000 0.232 296 S C 1.379 175.968 174.600 -0.019 0.000 1.041 296 S CA 1.053 59.203 58.200 -0.084 0.000 1.026 296 S CB -0.278 62.888 63.200 -0.055 0.000 0.845 296 S HN 0.491 nan 8.310 nan 0.000 0.465 297 K N 1.033 121.433 120.400 -0.000 0.000 3.165 297 K HA 0.362 4.635 4.320 -0.078 0.000 0.270 297 K C 0.262 176.908 176.600 0.077 0.000 1.111 297 K CA 0.051 56.365 56.287 0.045 0.000 1.216 297 K CB -0.217 32.312 32.500 0.050 0.000 1.229 297 K HN 0.448 nan 8.250 nan 0.000 0.435 298 L N -0.982 120.303 121.223 0.103 0.000 3.406 298 L HA -0.043 4.250 4.340 -0.078 0.000 0.309 298 L C 1.890 179.000 176.870 0.401 0.000 1.159 298 L CA 0.216 55.200 54.840 0.240 0.000 1.122 298 L CB 0.507 42.595 42.059 0.049 0.000 1.633 298 L HN 0.219 nan 8.230 nan 0.000 0.607 299 T N -3.050 111.663 114.554 0.265 0.000 2.929 299 T HA -0.164 4.139 4.350 -0.078 0.000 0.271 299 T C 1.370 176.178 174.700 0.180 0.000 1.085 299 T CA 1.654 63.850 62.100 0.161 0.000 1.125 299 T CB -0.935 67.939 68.868 0.010 0.000 0.874 299 T HN 0.387 nan 8.240 nan 0.000 0.494 300 N N 0.381 119.185 118.700 0.174 0.000 2.370 300 N HA 0.286 4.979 4.740 -0.078 0.000 0.198 300 N C 1.457 177.065 175.510 0.164 0.000 1.156 300 N CA 0.456 53.594 53.050 0.147 0.000 0.839 300 N CB -0.309 38.248 38.487 0.117 0.000 0.989 300 N HN 0.526 nan 8.380 nan 0.000 0.468 301 S N -0.760 115.080 115.700 0.234 0.000 2.819 301 S HA 0.323 4.746 4.470 -0.078 0.000 0.249 301 S C 1.326 176.169 174.600 0.405 0.000 1.030 301 S CA -0.351 58.024 58.200 0.291 0.000 1.052 301 S CB -0.033 63.379 63.200 0.352 0.000 1.017 301 S HN 0.528 nan 8.310 nan 0.000 0.576 302 I N 3.146 123.870 120.570 0.257 0.000 2.264 302 I HA -0.299 3.824 4.170 -0.078 0.000 0.248 302 I C 2.144 178.396 176.117 0.225 0.000 1.111 302 I CA 1.604 62.997 61.300 0.155 0.000 1.382 302 I CB -0.524 37.428 38.000 -0.081 0.000 1.060 302 I HN 0.492 nan 8.210 nan 0.000 0.418 303 N N 0.728 119.520 118.700 0.153 0.000 2.443 303 N HA -0.218 4.475 4.740 -0.078 0.000 0.184 303 N C 1.424 177.002 175.510 0.112 0.000 1.037 303 N CA 0.998 54.111 53.050 0.105 0.000 0.896 303 N CB -0.321 38.206 38.487 0.067 0.000 0.959 303 N HN 0.435 nan 8.380 nan 0.000 0.442 304 E N -1.002 119.288 120.200 0.150 0.000 2.478 304 E HA 0.080 4.383 4.350 -0.078 0.000 0.194 304 E C -0.336 176.235 176.600 -0.049 0.000 1.045 304 E CA 0.010 56.422 56.400 0.021 0.000 0.868 304 E CB 0.120 29.790 29.700 -0.049 0.000 0.885 304 E HN 0.326 nan 8.360 nan 0.000 0.505 305 F N 0.000 120.018 119.950 0.113 0.000 2.286 305 F HA 0.000 4.479 4.527 -0.079 0.000 0.279 305 F CA 0.000 58.112 58.000 0.187 0.000 1.383 305 F CB 0.000 39.111 39.000 0.184 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574