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 1xsn_1_A DATA FIRST_RESID 252 DATA SEQUENCE HNLHITEKLE VLAKAYSVQG DKWRALGYAK AINALKSFHK PVTSYQEACS DATA SEQUENCE IPGIGKRMAE KIIEILESGH LRKLDHISES VPVLELFSNI WGAGTKTAQM DATA SEQUENCE WYQQGFRSLE DIRSQASLTT QQAIGLKHYS DFLERMPREE ATEIEQTVQK DATA SEQUENCE AAQAFNSGLL CVACGSYRRG KATCGDVDVL ITHPDGRSHR GIFSRLLDSL DATA SEQUENCE RQEGFLTDDL VSQEENGQQQ KYLGVCRLPG PGRRHRRLDI IVVPYSEFAC DATA SEQUENCE ALLYFTGSAH FNRSMRALAK TKGMSLSEHA LSTAVVRNTH GAKVGPGRVL DATA SEQUENCE PTPTEKDVFR LLGLPYREPA ERDW 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 252 H HA 0.000 nan 4.556 nan 0.000 0.296 252 H C 0.000 175.334 175.328 0.009 0.000 0.993 252 H CA 0.000 56.050 56.048 0.004 0.000 1.023 252 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 253 N N -0.082 118.681 118.700 0.105 0.000 3.405 253 N HA 0.090 4.829 4.740 -0.001 0.000 0.292 253 N C -1.189 174.358 175.510 0.062 0.000 1.456 253 N CA -0.449 52.649 53.050 0.080 0.000 0.861 253 N CB 0.839 39.376 38.487 0.083 0.000 1.643 253 N HN -0.021 nan 8.380 nan 0.000 0.474 254 L N 0.687 121.945 121.223 0.058 0.000 3.709 254 L HA -0.213 4.126 4.340 -0.001 0.000 0.626 254 L C 1.465 178.358 176.870 0.039 0.000 1.119 254 L CA 1.534 56.404 54.840 0.050 0.000 0.996 254 L CB -2.427 39.666 42.059 0.058 0.000 1.327 254 L HN 0.871 nan 8.230 nan 0.000 0.808 255 H N 0.723 119.814 119.070 0.036 0.000 2.561 255 H HA 0.138 4.693 4.556 -0.001 0.000 0.289 255 H C 1.875 177.224 175.328 0.034 0.000 1.054 255 H CA 2.196 58.263 56.048 0.032 0.000 1.210 255 H CB -0.612 29.168 29.762 0.031 0.000 1.353 255 H HN 0.842 nan 8.280 nan 0.000 0.601 256 I N 0.816 121.406 120.570 0.034 0.000 2.614 256 I HA -0.132 4.038 4.170 -0.001 0.000 0.258 256 I C 2.905 179.042 176.117 0.034 0.000 1.189 256 I CA 2.363 63.682 61.300 0.033 0.000 1.462 256 I CB -1.667 36.350 38.000 0.028 0.000 1.092 256 I HN 0.806 nan 8.210 nan 0.000 0.442 257 T N -1.424 113.149 114.554 0.033 0.000 2.867 257 T HA -0.053 4.296 4.350 -0.001 0.000 0.268 257 T C 2.036 176.762 174.700 0.043 0.000 1.057 257 T CA 1.999 64.122 62.100 0.038 0.000 1.136 257 T CB -0.851 68.036 68.868 0.031 0.000 0.874 257 T HN 0.951 nan 8.240 nan 0.000 0.466 258 E N 1.686 121.907 120.200 0.035 0.000 2.204 258 E HA -0.027 4.322 4.350 -0.001 0.000 0.195 258 E C 2.249 178.868 176.600 0.031 0.000 0.990 258 E CA 1.927 58.346 56.400 0.031 0.000 0.821 258 E CB -1.312 28.405 29.700 0.028 0.000 0.750 258 E HN 0.950 nan 8.360 nan 0.000 0.477 259 K N 0.271 120.692 120.400 0.034 0.000 2.186 259 K HA 0.350 4.669 4.320 -0.001 0.000 0.202 259 K C 2.265 178.889 176.600 0.041 0.000 1.052 259 K CA 0.945 57.247 56.287 0.024 0.000 0.965 259 K CB -0.406 32.103 32.500 0.015 0.000 0.746 259 K HN 0.441 nan 8.250 nan 0.000 0.457 260 L N 0.046 121.316 121.223 0.079 0.000 2.131 260 L HA -0.025 4.314 4.340 -0.001 0.000 0.206 260 L C 2.793 179.745 176.870 0.137 0.000 1.087 260 L CA 1.176 56.112 54.840 0.161 0.000 0.767 260 L CB -0.131 42.038 42.059 0.184 0.000 0.917 260 L HN 0.423 nan 8.230 nan 0.000 0.441 261 E N 0.622 120.872 120.200 0.084 0.000 2.118 261 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 261 E C 2.045 178.654 176.600 0.015 0.000 0.992 261 E CA 1.393 57.828 56.400 0.058 0.000 0.804 261 E CB -0.183 29.542 29.700 0.040 0.000 0.741 261 E HN 0.200 nan 8.360 nan 0.000 0.458 262 V N 0.540 120.452 119.914 -0.005 0.000 2.295 262 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 262 V C 2.506 178.531 176.094 -0.115 0.000 1.049 262 V CA 1.808 64.079 62.300 -0.049 0.000 1.024 262 V CB -0.503 31.293 31.823 -0.045 0.000 0.648 262 V HN 0.323 nan 8.190 nan 0.000 0.447 263 L N -0.172 120.971 121.223 -0.132 0.000 2.046 263 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 263 L C 2.752 179.425 176.870 -0.328 0.000 1.077 263 L CA 1.550 56.203 54.840 -0.312 0.000 0.747 263 L CB -0.751 41.145 42.059 -0.271 0.000 0.896 263 L HN 0.377 nan 8.230 nan 0.000 0.432 264 A N 0.025 122.759 122.820 -0.144 0.000 1.883 264 A HA -0.299 4.021 4.320 -0.001 0.000 0.217 264 A C 2.363 179.935 177.584 -0.020 0.000 1.186 264 A CA 2.219 54.244 52.037 -0.020 0.000 0.624 264 A CB -0.493 18.576 19.000 0.115 0.000 0.822 264 A HN 0.340 nan 8.150 nan 0.000 0.444 265 K N -0.577 119.794 120.400 -0.049 0.000 2.097 265 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 265 K C 2.149 178.691 176.600 -0.095 0.000 1.050 265 K CA 1.042 57.300 56.287 -0.049 0.000 0.938 265 K CB -0.293 32.183 32.500 -0.039 0.000 0.718 265 K HN 0.389 nan 8.250 nan 0.000 0.442 266 A N 0.327 123.035 122.820 -0.187 0.000 1.877 266 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 266 A C 1.855 179.291 177.584 -0.247 0.000 1.186 266 A CA 1.301 53.178 52.037 -0.266 0.000 0.620 266 A CB -0.856 17.894 19.000 -0.415 0.000 0.822 266 A HN 0.379 nan 8.150 nan 0.000 0.443 267 Y N 0.019 120.224 120.300 -0.157 0.000 2.224 267 Y HA -0.122 4.425 4.550 -0.005 0.000 0.289 267 Y C 3.136 178.967 175.900 -0.115 0.000 1.146 267 Y CA 0.985 58.998 58.100 -0.145 0.000 1.182 267 Y CB -0.760 37.587 38.460 -0.189 0.000 0.983 267 Y HN 0.349 nan 8.280 nan 0.000 0.524 268 S N -0.150 115.576 115.700 0.043 0.000 2.348 268 S HA -0.158 4.312 4.470 -0.001 0.000 0.221 268 S C 2.256 176.835 174.600 -0.035 0.000 1.033 268 S CA 1.686 59.881 58.200 -0.009 0.000 1.010 268 S CB -0.834 62.359 63.200 -0.012 0.000 0.891 268 S HN 0.321 nan 8.310 nan 0.000 0.442 269 V N -0.054 119.834 119.914 -0.043 0.000 2.759 269 V HA -0.034 4.085 4.120 -0.001 0.000 0.256 269 V C 1.899 177.960 176.094 -0.055 0.000 1.080 269 V CA 1.696 63.969 62.300 -0.045 0.000 1.101 269 V CB -1.061 30.733 31.823 -0.048 0.000 0.698 269 V HN 0.489 nan 8.190 nan 0.000 0.477 270 Q N 0.807 120.573 119.800 -0.057 0.000 2.451 270 Q HA 0.300 4.640 4.340 -0.001 0.000 0.206 270 Q C 1.803 177.782 176.000 -0.036 0.000 0.947 270 Q CA 0.669 56.440 55.803 -0.053 0.000 0.937 270 Q CB 0.383 29.094 28.738 -0.045 0.000 1.025 270 Q HN 0.926 nan 8.270 nan 0.000 0.511 271 G N 1.402 110.175 108.800 -0.044 0.000 2.175 271 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 271 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 271 G C 0.003 174.854 174.900 -0.081 0.000 0.982 271 G CA 0.155 45.213 45.100 -0.071 0.000 0.641 271 G HN 0.358 nan 8.290 nan 0.000 0.527 272 D N 1.510 121.892 120.400 -0.030 0.000 2.608 272 D HA 0.229 4.869 4.640 -0.001 0.000 0.224 272 D C 1.958 178.199 176.300 -0.098 0.000 1.123 272 D CA 0.321 54.297 54.000 -0.040 0.000 1.030 272 D CB -0.199 40.610 40.800 0.015 0.000 1.093 272 D HN 0.685 nan 8.370 nan 0.000 0.497 273 K N 0.308 120.563 120.400 -0.241 0.000 2.063 273 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 273 K C 1.658 178.085 176.600 -0.288 0.000 1.048 273 K CA 0.964 57.037 56.287 -0.357 0.000 0.928 273 K CB -0.409 31.714 32.500 -0.628 0.000 0.713 273 K HN 0.321 nan 8.250 nan 0.000 0.442 274 W N 1.546 122.840 121.300 -0.011 0.000 2.381 274 W HA 0.031 4.691 4.660 0.000 0.000 0.301 274 W C 2.748 179.260 176.519 -0.011 0.000 1.205 274 W CA 0.480 57.818 57.345 -0.011 0.000 1.285 274 W CB -0.070 29.377 29.460 -0.021 0.000 1.133 274 W HN 0.099 nan 8.180 nan 0.000 0.521 275 R N 0.968 121.551 120.500 0.138 0.000 2.081 275 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 275 R C 2.280 178.646 176.300 0.109 0.000 1.131 275 R CA 1.800 57.916 56.100 0.026 0.000 0.960 275 R CB -0.609 29.520 30.300 -0.285 0.000 0.856 275 R HN 0.115 nan 8.270 nan 0.000 0.436 276 A N 1.019 123.876 122.820 0.061 0.000 1.933 276 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 276 A C 2.016 179.705 177.584 0.175 0.000 1.175 276 A CA 1.185 53.297 52.037 0.125 0.000 0.628 276 A CB -0.533 18.509 19.000 0.070 0.000 0.814 276 A HN 0.398 nan 8.150 nan 0.000 0.444 277 L N 0.079 121.397 121.223 0.158 0.000 2.056 277 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 277 L C 2.382 179.364 176.870 0.187 0.000 1.078 277 L CA 2.216 57.164 54.840 0.180 0.000 0.749 277 L CB -1.073 41.133 42.059 0.244 0.000 0.901 277 L HN 0.292 nan 8.230 nan 0.000 0.433 278 G N -1.604 107.310 108.800 0.190 0.000 2.440 278 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.218 278 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.218 278 G C 1.386 176.337 174.900 0.084 0.000 1.154 278 G CA 1.104 46.272 45.100 0.113 0.000 0.767 278 G HN 0.460 nan 8.290 nan 0.000 0.552 279 Y N 1.267 121.595 120.300 0.046 0.000 2.242 279 Y HA 0.095 4.646 4.550 0.001 0.000 0.291 279 Y C 3.128 179.062 175.900 0.055 0.000 1.137 279 Y CA 0.655 58.788 58.100 0.054 0.000 1.181 279 Y CB -0.464 38.053 38.460 0.094 0.000 0.989 279 Y HN 0.266 nan 8.280 nan 0.000 0.527 280 A N 0.415 123.371 122.820 0.227 0.000 1.865 280 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 280 A C 2.211 179.870 177.584 0.124 0.000 1.191 280 A CA 2.141 54.276 52.037 0.162 0.000 0.623 280 A CB -0.574 18.524 19.000 0.165 0.000 0.826 280 A HN 0.412 nan 8.150 nan 0.000 0.444 281 K N -0.476 120.000 120.400 0.127 0.000 2.097 281 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 281 K C 2.289 178.900 176.600 0.018 0.000 1.049 281 K CA 1.022 57.371 56.287 0.103 0.000 0.933 281 K CB -0.317 32.253 32.500 0.116 0.000 0.717 281 K HN 0.458 nan 8.250 nan 0.000 0.442 282 A N 1.437 124.247 122.820 -0.017 0.000 1.933 282 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 282 A C 2.088 179.638 177.584 -0.056 0.000 1.175 282 A CA 1.249 53.238 52.037 -0.080 0.000 0.628 282 A CB -0.467 18.441 19.000 -0.155 0.000 0.814 282 A HN 0.161 nan 8.150 nan 0.000 0.444 283 I N -0.480 120.089 120.570 -0.003 0.000 2.333 283 I HA -0.151 4.018 4.170 -0.001 0.000 0.246 283 I C 2.094 178.207 176.117 -0.006 0.000 1.106 283 I CA 0.989 62.295 61.300 0.011 0.000 1.411 283 I CB -0.376 37.657 38.000 0.056 0.000 1.082 283 I HN 0.299 nan 8.210 nan 0.000 0.420 284 N N 1.254 119.951 118.700 -0.006 0.000 2.609 284 N HA -0.077 4.662 4.740 -0.001 0.000 0.190 284 N C 1.265 176.722 175.510 -0.087 0.000 1.157 284 N CA 1.148 54.168 53.050 -0.050 0.000 0.918 284 N CB 0.315 38.765 38.487 -0.063 0.000 0.978 284 N HN 0.406 nan 8.380 nan 0.000 0.448 285 A N -0.249 122.531 122.820 -0.067 0.000 1.970 285 A HA 0.236 4.556 4.320 -0.001 0.000 0.204 285 A C 1.987 179.535 177.584 -0.060 0.000 1.325 285 A CA -0.174 51.813 52.037 -0.084 0.000 0.767 285 A CB -0.326 18.609 19.000 -0.107 0.000 0.949 285 A HN 0.224 nan 8.150 nan 0.000 0.481 286 L N 0.001 121.182 121.223 -0.071 0.000 2.551 286 L HA -0.174 4.165 4.340 -0.001 0.000 0.230 286 L C 2.819 179.727 176.870 0.063 0.000 1.163 286 L CA 1.352 56.167 54.840 -0.042 0.000 0.826 286 L CB -0.532 41.497 42.059 -0.051 0.000 0.943 286 L HN 0.588 nan 8.230 nan 0.000 0.452 287 K N -0.866 119.562 120.400 0.047 0.000 2.172 287 K HA 0.054 4.374 4.320 -0.001 0.000 0.203 287 K C 1.947 178.605 176.600 0.097 0.000 1.040 287 K CA 0.947 57.272 56.287 0.063 0.000 0.974 287 K CB -0.768 31.741 32.500 0.015 0.000 0.857 287 K HN 0.158 nan 8.250 nan 0.000 0.464 288 S N 0.521 116.254 115.700 0.055 0.000 2.595 288 S HA 0.159 4.628 4.470 -0.001 0.000 0.235 288 S C 0.576 175.248 174.600 0.120 0.000 0.974 288 S CA -0.031 58.196 58.200 0.045 0.000 0.942 288 S CB -0.572 62.588 63.200 -0.067 0.000 0.766 288 S HN 0.467 nan 8.310 nan 0.000 0.536 289 F N 2.375 122.298 119.950 -0.046 0.000 2.299 289 F HA 0.322 4.849 4.527 -0.001 0.000 0.293 289 F C 1.591 177.376 175.800 -0.024 0.000 1.252 289 F CA -0.401 57.556 58.000 -0.072 0.000 1.160 289 F CB 0.464 39.380 39.000 -0.139 0.000 1.405 289 F HN 0.189 nan 8.300 nan 0.000 0.517 290 H N -0.976 117.563 119.070 -0.884 0.000 2.408 290 H HA 0.429 4.984 4.556 -0.001 0.000 0.271 290 H C -0.021 175.041 175.328 -0.443 0.000 0.957 290 H CA 0.496 56.203 56.048 -0.568 0.000 1.170 290 H CB -0.571 28.878 29.762 -0.523 0.000 1.458 290 H HN 0.377 nan 8.280 nan 0.000 0.491 291 K N 1.666 121.480 120.400 -0.976 0.000 2.203 291 K HA 0.546 4.866 4.320 -0.001 0.000 0.251 291 K C -2.969 173.575 176.600 -0.094 0.000 0.944 291 K CA -2.264 53.855 56.287 -0.280 0.000 0.829 291 K CB 0.318 32.786 32.500 -0.054 0.000 1.125 291 K HN 0.199 nan 8.250 nan 0.000 0.430 292 P HA 0.107 nan 4.420 nan 0.000 0.266 292 P C -0.551 176.819 177.300 0.117 0.000 1.195 292 P CA -0.465 62.685 63.100 0.083 0.000 0.768 292 P CB 0.673 32.405 31.700 0.053 0.000 0.838 293 V N 2.277 122.260 119.914 0.114 0.000 2.488 293 V HA 0.336 4.456 4.120 -0.001 0.000 0.277 293 V C 1.588 177.712 176.094 0.051 0.000 1.046 293 V CA 1.261 63.606 62.300 0.074 0.000 0.986 293 V CB -0.194 31.617 31.823 -0.021 0.000 0.989 293 V HN 0.790 nan 8.190 nan 0.000 0.475 294 T N 1.444 116.031 114.554 0.055 0.000 3.010 294 T HA 0.621 4.970 4.350 -0.001 0.000 0.257 294 T C 0.765 175.496 174.700 0.052 0.000 1.020 294 T CA 0.806 62.936 62.100 0.049 0.000 0.938 294 T CB 0.094 68.992 68.868 0.049 0.000 1.049 294 T HN 0.860 nan 8.240 nan 0.000 0.522 295 S N -0.820 114.911 115.700 0.050 0.000 2.548 295 S HA 0.595 5.065 4.470 -0.001 0.000 0.286 295 S C 0.455 175.102 174.600 0.077 0.000 1.098 295 S CA -0.712 57.530 58.200 0.070 0.000 0.930 295 S CB 0.745 63.983 63.200 0.062 0.000 1.070 295 S HN 0.267 nan 8.310 nan 0.000 0.480 296 Y N 1.565 121.857 120.300 -0.013 0.000 2.165 296 Y HA -0.082 4.467 4.550 -0.002 0.000 0.286 296 Y C 2.743 178.625 175.900 -0.030 0.000 1.155 296 Y CA 3.391 61.477 58.100 -0.023 0.000 1.164 296 Y CB -0.427 38.023 38.460 -0.016 0.000 0.978 296 Y HN 0.767 nan 8.280 nan 0.000 0.513 297 Q N 0.233 120.058 119.800 0.042 0.000 2.311 297 Q HA 0.033 4.372 4.340 -0.001 0.000 0.203 297 Q C 1.942 177.888 176.000 -0.090 0.000 0.954 297 Q CA 1.501 57.273 55.803 -0.050 0.000 0.885 297 Q CB -1.373 27.395 28.738 0.050 0.000 0.963 297 Q HN 0.757 nan 8.270 nan 0.000 0.471 298 E N 0.155 120.322 120.200 -0.055 0.000 2.274 298 E HA 0.356 4.705 4.350 -0.001 0.000 0.194 298 E C 2.218 178.733 176.600 -0.142 0.000 0.996 298 E CA 1.341 57.710 56.400 -0.052 0.000 0.840 298 E CB -0.583 29.120 29.700 0.006 0.000 0.772 298 E HN 0.910 nan 8.360 nan 0.000 0.491 299 A N 0.269 122.969 122.820 -0.200 0.000 1.835 299 A HA -0.038 4.281 4.320 -0.001 0.000 0.213 299 A C 2.589 180.000 177.584 -0.288 0.000 1.210 299 A CA 1.294 53.169 52.037 -0.270 0.000 0.605 299 A CB -1.017 17.812 19.000 -0.284 0.000 0.860 299 A HN 0.646 nan 8.150 nan 0.000 0.447 300 C N 0.896 119.999 119.300 -0.330 0.000 2.397 300 C HA -0.183 4.276 4.460 -0.001 0.000 0.279 300 C C 3.271 178.148 174.990 -0.188 0.000 1.206 300 C CA 1.629 60.485 59.018 -0.271 0.000 1.818 300 C CB -1.740 25.832 27.740 -0.279 0.000 2.087 300 C HN 0.782 nan 8.230 nan 0.000 0.488 301 S N 0.360 115.959 115.700 -0.168 0.000 2.423 301 S HA 0.044 4.514 4.470 -0.001 0.000 0.231 301 S C 0.520 175.035 174.600 -0.142 0.000 1.014 301 S CA 0.635 58.764 58.200 -0.118 0.000 0.965 301 S CB -0.647 62.509 63.200 -0.072 0.000 0.785 301 S HN 0.659 nan 8.310 nan 0.000 0.495 302 I N 4.394 124.824 120.570 -0.234 0.000 2.471 302 I HA 0.220 4.389 4.170 -0.001 0.000 0.286 302 I C -2.207 173.794 176.117 -0.194 0.000 1.079 302 I CA -2.342 58.787 61.300 -0.284 0.000 1.398 302 I CB 0.635 38.334 38.000 -0.502 0.000 1.403 302 I HN 0.061 nan 8.210 nan 0.000 0.530 303 P HA 0.073 nan 4.420 nan 0.000 0.264 303 P C 0.663 177.904 177.300 -0.098 0.000 1.236 303 P CA 0.508 63.551 63.100 -0.094 0.000 0.811 303 P CB 0.767 32.433 31.700 -0.058 0.000 0.840 304 G N 2.862 111.603 108.800 -0.098 0.000 2.367 304 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.181 304 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.181 304 G C -0.304 174.521 174.900 -0.125 0.000 1.000 304 G CA -0.506 44.541 45.100 -0.089 0.000 0.693 304 G HN 0.430 nan 8.290 nan 0.000 0.480 305 I N 1.761 122.235 120.570 -0.159 0.000 2.441 305 I HA 0.741 4.911 4.170 -0.001 0.000 0.295 305 I C 0.854 176.862 176.117 -0.181 0.000 0.994 305 I CA -0.109 61.078 61.300 -0.188 0.000 1.144 305 I CB 1.772 39.635 38.000 -0.229 0.000 1.314 305 I HN 0.246 nan 8.210 nan 0.000 0.445 306 G N 2.595 111.288 108.800 -0.178 0.000 3.108 306 G HA2 0.572 4.531 3.960 -0.001 0.000 0.268 306 G HA3 0.572 4.531 3.960 -0.001 0.000 0.268 306 G C 0.564 175.360 174.900 -0.175 0.000 1.361 306 G CA -0.003 45.002 45.100 -0.158 0.000 1.047 306 G HN 0.588 nan 8.290 nan 0.000 0.540 307 K N -0.448 119.877 120.400 -0.124 0.000 2.103 307 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 307 K C 2.297 178.917 176.600 0.032 0.000 1.048 307 K CA 1.804 58.057 56.287 -0.055 0.000 0.930 307 K CB -0.587 31.947 32.500 0.056 0.000 0.716 307 K HN 0.398 nan 8.250 nan 0.000 0.444 308 R N -0.765 119.731 120.500 -0.006 0.000 2.075 308 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 308 R C 2.342 178.629 176.300 -0.022 0.000 1.126 308 R CA 1.600 57.704 56.100 0.006 0.000 0.963 308 R CB -0.695 29.595 30.300 -0.017 0.000 0.858 308 R HN 0.534 nan 8.270 nan 0.000 0.435 309 M N 0.833 120.371 119.600 -0.103 0.000 2.156 309 M HA 0.049 4.528 4.480 -0.001 0.000 0.264 309 M C 2.095 178.340 176.300 -0.092 0.000 1.067 309 M CA 1.517 56.725 55.300 -0.153 0.000 1.131 309 M CB -0.472 31.986 32.600 -0.237 0.000 1.368 309 M HN 0.142 nan 8.290 nan 0.000 0.416 310 A N -0.237 122.513 122.820 -0.116 0.000 1.908 310 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 310 A C 2.022 179.676 177.584 0.117 0.000 1.181 310 A CA 2.094 54.058 52.037 -0.122 0.000 0.627 310 A CB -0.977 17.723 19.000 -0.500 0.000 0.818 310 A HN 0.661 nan 8.150 nan 0.000 0.445 311 E N -0.397 119.950 120.200 0.244 0.000 2.209 311 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 311 E C 1.847 178.514 176.600 0.112 0.000 0.993 311 E CA 1.260 57.799 56.400 0.231 0.000 0.819 311 E CB -0.113 29.691 29.700 0.173 0.000 0.745 311 E HN 0.597 nan 8.360 nan 0.000 0.477 312 K N 0.117 120.562 120.400 0.074 0.000 2.314 312 K HA 0.070 4.390 4.320 -0.001 0.000 0.198 312 K C 1.827 178.451 176.600 0.041 0.000 1.045 312 K CA 0.385 56.706 56.287 0.056 0.000 0.988 312 K CB 0.290 32.828 32.500 0.064 0.000 0.783 312 K HN 0.133 nan 8.250 nan 0.000 0.484 313 I N 0.833 121.421 120.570 0.030 0.000 3.251 313 I HA -0.124 4.045 4.170 -0.001 0.000 0.277 313 I C 2.469 178.610 176.117 0.040 0.000 1.268 313 I CA 0.401 61.711 61.300 0.017 0.000 1.449 313 I CB -0.173 37.813 38.000 -0.024 0.000 1.083 313 I HN 0.056 nan 8.210 nan 0.000 0.464 314 I N -0.350 120.262 120.570 0.069 0.000 3.228 314 I HA 0.006 4.175 4.170 -0.001 0.000 0.279 314 I C 2.299 178.447 176.117 0.052 0.000 1.221 314 I CA 1.102 62.447 61.300 0.075 0.000 1.458 314 I CB -0.546 37.522 38.000 0.113 0.000 1.105 314 I HN 0.240 nan 8.210 nan 0.000 0.445 315 E N 0.764 120.991 120.200 0.046 0.000 2.371 315 E HA 0.036 4.385 4.350 -0.001 0.000 0.194 315 E C 1.981 178.603 176.600 0.037 0.000 1.012 315 E CA 1.192 57.614 56.400 0.037 0.000 0.860 315 E CB -0.009 29.708 29.700 0.030 0.000 0.811 315 E HN 0.667 nan 8.360 nan 0.000 0.502 316 I N -0.124 120.467 120.570 0.035 0.000 3.427 316 I HA 0.138 4.307 4.170 -0.001 0.000 0.288 316 I C 1.847 177.991 176.117 0.046 0.000 1.249 316 I CA 0.587 61.910 61.300 0.038 0.000 1.421 316 I CB -0.398 37.619 38.000 0.029 0.000 1.086 316 I HN 0.098 nan 8.210 nan 0.000 0.448 317 L N -0.128 121.121 121.223 0.043 0.000 2.356 317 L HA 0.202 4.541 4.340 -0.001 0.000 0.193 317 L C 3.063 179.957 176.870 0.040 0.000 1.087 317 L CA 1.183 56.048 54.840 0.041 0.000 0.817 317 L CB -0.835 41.248 42.059 0.040 0.000 1.035 317 L HN 0.439 nan 8.230 nan 0.000 0.482 318 E N 0.010 120.234 120.200 0.039 0.000 2.268 318 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 318 E C 2.031 178.653 176.600 0.036 0.000 0.995 318 E CA 1.772 58.192 56.400 0.034 0.000 0.836 318 E CB -0.324 29.394 29.700 0.029 0.000 0.763 318 E HN 0.474 nan 8.360 nan 0.000 0.491 319 S N -2.497 113.230 115.700 0.045 0.000 2.619 319 S HA 0.435 4.904 4.470 -0.001 0.000 0.238 319 S C 1.784 176.429 174.600 0.074 0.000 1.068 319 S CA 0.454 58.688 58.200 0.056 0.000 0.926 319 S CB 1.147 64.385 63.200 0.064 0.000 0.864 319 S HN 1.336 nan 8.310 nan 0.000 0.493 320 G N 1.580 110.426 108.800 0.076 0.000 2.143 320 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 320 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 320 G C -0.117 174.881 174.900 0.162 0.000 0.991 320 G CA 0.659 45.812 45.100 0.088 0.000 0.689 320 G HN 0.707 nan 8.290 nan 0.000 0.522 321 H N -1.994 117.086 119.070 0.016 0.000 3.121 321 H HA 0.541 5.096 4.556 -0.001 0.000 0.337 321 H C -1.460 173.879 175.328 0.019 0.000 1.198 321 H CA -0.777 55.279 56.048 0.013 0.000 1.274 321 H CB 1.015 30.780 29.762 0.005 0.000 1.954 321 H HN 0.471 nan 8.280 nan 0.000 0.531 322 L N 4.730 125.641 121.223 -0.521 0.000 2.262 322 L HA 0.540 4.879 4.340 -0.001 0.000 0.288 322 L C 1.403 178.022 176.870 -0.419 0.000 1.035 322 L CA 0.384 55.031 54.840 -0.321 0.000 0.820 322 L CB 0.578 42.531 42.059 -0.178 0.000 1.204 322 L HN 0.891 nan 8.230 nan 0.000 0.424 323 R N 3.356 123.750 120.500 -0.177 0.000 2.193 323 R HA -0.148 4.191 4.340 -0.001 0.000 0.229 323 R C 1.719 177.991 176.300 -0.048 0.000 1.110 323 R CA 1.738 57.790 56.100 -0.080 0.000 0.988 323 R CB -0.955 29.362 30.300 0.028 0.000 0.871 323 R HN 0.693 nan 8.270 nan 0.000 0.458 324 K N 0.810 121.197 120.400 -0.022 0.000 2.097 324 K HA 0.050 4.369 4.320 -0.001 0.000 0.206 324 K C 1.936 178.521 176.600 -0.025 0.000 1.049 324 K CA 1.373 57.682 56.287 0.037 0.000 0.933 324 K CB -0.383 32.151 32.500 0.055 0.000 0.717 324 K HN 0.484 nan 8.250 nan 0.000 0.442 325 L N 0.005 121.168 121.223 -0.100 0.000 2.191 325 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 325 L C 2.353 179.161 176.870 -0.103 0.000 1.103 325 L CA 1.697 56.471 54.840 -0.109 0.000 0.769 325 L CB -1.132 40.851 42.059 -0.126 0.000 0.908 325 L HN 0.451 nan 8.230 nan 0.000 0.438 326 D N -2.009 118.302 120.400 -0.149 0.000 2.371 326 D HA -0.145 4.494 4.640 -0.001 0.000 0.221 326 D C 1.574 177.654 176.300 -0.367 0.000 0.986 326 D CA 0.710 54.568 54.000 -0.237 0.000 0.899 326 D CB -0.340 40.280 40.800 -0.300 0.000 0.902 326 D HN 0.446 nan 8.370 nan 0.000 0.530 327 H N -1.174 117.881 119.070 -0.026 0.000 2.581 327 H HA 0.335 4.890 4.556 -0.002 0.000 0.275 327 H C 0.163 175.456 175.328 -0.058 0.000 1.126 327 H CA -0.505 55.525 56.048 -0.030 0.000 1.097 327 H CB 0.301 30.053 29.762 -0.017 0.000 1.626 327 H HN 0.373 nan 8.280 nan 0.000 0.565 328 I N 1.643 122.207 120.570 -0.011 0.000 2.556 328 I HA -0.071 4.098 4.170 -0.001 0.000 0.284 328 I C 1.077 177.157 176.117 -0.061 0.000 1.114 328 I CA 0.066 61.319 61.300 -0.079 0.000 1.418 328 I CB 0.723 38.647 38.000 -0.126 0.000 1.394 328 I HN 0.056 nan 8.210 nan 0.000 0.552 329 S N 4.798 120.449 115.700 -0.081 0.000 2.558 329 S HA -0.074 4.395 4.470 -0.001 0.000 0.293 329 S C 1.436 175.988 174.600 -0.079 0.000 1.292 329 S CA -0.263 57.893 58.200 -0.074 0.000 1.063 329 S CB 0.358 63.491 63.200 -0.111 0.000 0.831 329 S HN 0.747 nan 8.310 nan 0.000 0.499 330 E N 3.035 123.211 120.200 -0.039 0.000 2.401 330 E HA -0.117 4.233 4.350 -0.001 0.000 0.199 330 E C 1.571 178.152 176.600 -0.032 0.000 1.023 330 E CA 1.249 57.640 56.400 -0.016 0.000 0.859 330 E CB -0.251 29.467 29.700 0.031 0.000 0.780 330 E HN 0.678 nan 8.360 nan 0.000 0.523 331 S N 0.356 115.975 115.700 -0.135 0.000 2.489 331 S HA -0.028 4.441 4.470 -0.001 0.000 0.228 331 S C 1.987 176.393 174.600 -0.323 0.000 0.995 331 S CA 0.461 58.434 58.200 -0.379 0.000 0.934 331 S CB -0.147 62.471 63.200 -0.970 0.000 0.771 331 S HN 0.162 nan 8.310 nan 0.000 0.522 332 V N 3.390 123.174 119.914 -0.216 0.000 2.252 332 V HA -0.110 4.010 4.120 -0.001 0.000 0.249 332 V C -0.269 175.746 176.094 -0.132 0.000 1.056 332 V CA 2.221 64.416 62.300 -0.174 0.000 1.022 332 V CB -1.740 29.992 31.823 -0.152 0.000 0.641 332 V HN 0.393 nan 8.190 nan 0.000 0.445 333 P HA -0.114 nan 4.420 nan 0.000 0.215 333 P C 1.868 179.106 177.300 -0.103 0.000 1.153 333 P CA 1.343 64.401 63.100 -0.071 0.000 0.853 333 P CB -0.078 31.595 31.700 -0.045 0.000 0.788 334 V N -0.755 119.070 119.914 -0.148 0.000 2.453 334 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 334 V C 2.410 178.235 176.094 -0.449 0.000 1.048 334 V CA 1.471 63.579 62.300 -0.320 0.000 1.049 334 V CB -1.195 30.523 31.823 -0.175 0.000 0.672 334 V HN 0.075 nan 8.190 nan 0.000 0.457 335 L N -0.051 121.025 121.223 -0.246 0.000 2.083 335 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 335 L C 2.595 179.467 176.870 0.003 0.000 1.083 335 L CA 1.967 56.745 54.840 -0.103 0.000 0.752 335 L CB -0.545 41.442 42.059 -0.120 0.000 0.899 335 L HN 0.441 nan 8.230 nan 0.000 0.433 336 E N 0.607 120.791 120.200 -0.026 0.000 2.072 336 E HA -0.262 4.088 4.350 -0.001 0.000 0.191 336 E C 2.260 178.936 176.600 0.125 0.000 0.985 336 E CA 0.995 57.418 56.400 0.039 0.000 0.801 336 E CB 0.012 29.717 29.700 0.009 0.000 0.750 336 E HN 0.307 nan 8.360 nan 0.000 0.452 337 L N 0.328 121.603 121.223 0.086 0.000 2.012 337 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 337 L C 2.103 179.238 176.870 0.441 0.000 1.073 337 L CA 1.795 56.761 54.840 0.209 0.000 0.748 337 L CB -0.540 41.544 42.059 0.040 0.000 0.891 337 L HN 0.226 nan 8.230 nan 0.000 0.431 338 F N -0.523 119.577 119.950 0.251 0.000 2.146 338 F HA -0.194 4.328 4.527 -0.009 0.000 0.298 338 F C 2.582 178.599 175.800 0.361 0.000 1.096 338 F CA 0.655 58.870 58.000 0.358 0.000 1.275 338 F CB -0.534 38.756 39.000 0.483 0.000 1.008 338 F HN 0.327 nan 8.300 nan 0.000 0.480 339 S N -0.531 115.423 115.700 0.424 0.000 2.555 339 S HA -0.079 4.390 4.470 -0.001 0.000 0.230 339 S C 1.105 175.833 174.600 0.214 0.000 0.978 339 S CA 0.479 58.828 58.200 0.248 0.000 0.934 339 S CB -0.462 62.813 63.200 0.125 0.000 0.766 339 S HN 0.265 nan 8.310 nan 0.000 0.533 340 N N 1.190 120.069 118.700 0.300 0.000 2.398 340 N HA 0.299 5.038 4.740 -0.001 0.000 0.188 340 N C -0.155 175.530 175.510 0.292 0.000 1.122 340 N CA 0.108 53.288 53.050 0.216 0.000 0.866 340 N CB -0.063 38.515 38.487 0.151 0.000 0.970 340 N HN 0.529 nan 8.380 nan 0.000 0.462 341 I N 0.575 121.420 120.570 0.459 0.000 2.416 341 I HA 0.029 4.198 4.170 -0.001 0.000 0.288 341 I C 0.274 176.631 176.117 0.399 0.000 1.051 341 I CA -0.712 60.888 61.300 0.500 0.000 1.375 341 I CB 0.579 38.880 38.000 0.503 0.000 1.407 341 I HN 0.078 nan 8.210 nan 0.000 0.516 342 W N 7.099 128.570 121.300 0.284 0.000 2.417 342 W HA 0.277 4.937 4.660 0.000 0.000 0.332 342 W C 1.236 177.862 176.519 0.178 0.000 1.413 342 W CA 1.393 58.875 57.345 0.229 0.000 1.299 342 W CB 0.457 30.115 29.460 0.330 0.000 1.304 342 W HN 0.797 nan 8.180 nan 0.000 0.565 343 G N 3.063 111.862 108.800 -0.002 0.000 2.195 343 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.224 343 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.224 343 G C -0.216 174.708 174.900 0.039 0.000 0.990 343 G CA -0.225 44.941 45.100 0.110 0.000 0.639 343 G HN 1.207 nan 8.290 nan 0.000 0.514 344 A N 0.006 122.856 122.820 0.050 0.000 2.330 344 A HA 0.947 5.266 4.320 -0.001 0.000 0.327 344 A C 0.606 178.159 177.584 -0.051 0.000 1.155 344 A CA 0.751 52.777 52.037 -0.019 0.000 0.803 344 A CB 1.496 20.562 19.000 0.109 0.000 1.208 344 A HN 1.683 nan 8.150 nan 0.000 0.477 345 G N -0.585 108.150 108.800 -0.109 0.000 3.209 345 G HA2 0.436 4.395 3.960 -0.001 0.000 0.236 345 G HA3 0.436 4.395 3.960 -0.001 0.000 0.236 345 G C 0.878 175.733 174.900 -0.074 0.000 1.329 345 G CA 0.668 45.714 45.100 -0.090 0.000 1.015 345 G HN 0.732 nan 8.290 nan 0.000 0.571 346 T N -0.365 114.147 114.554 -0.071 0.000 2.720 346 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 346 T C 2.297 176.954 174.700 -0.072 0.000 1.037 346 T CA 2.007 64.073 62.100 -0.056 0.000 1.144 346 T CB -0.319 68.508 68.868 -0.068 0.000 0.864 346 T HN 0.253 nan 8.240 nan 0.000 0.444 347 K N 0.622 120.961 120.400 -0.102 0.000 2.026 347 K HA -0.030 4.289 4.320 -0.001 0.000 0.208 347 K C 2.492 178.988 176.600 -0.174 0.000 1.048 347 K CA 1.718 57.937 56.287 -0.113 0.000 0.929 347 K CB -1.185 31.249 32.500 -0.110 0.000 0.713 347 K HN 0.401 nan 8.250 nan 0.000 0.439 348 T N 1.412 115.800 114.554 -0.275 0.000 2.777 348 T HA -0.061 4.289 4.350 -0.001 0.000 0.266 348 T C 1.990 176.353 174.700 -0.561 0.000 1.040 348 T CA 1.334 63.092 62.100 -0.571 0.000 1.141 348 T CB -0.211 68.193 68.868 -0.774 0.000 0.868 348 T HN 0.317 nan 8.240 nan 0.000 0.444 349 A N 1.629 124.343 122.820 -0.177 0.000 1.883 349 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 349 A C 2.288 180.066 177.584 0.323 0.000 1.186 349 A CA 1.580 53.778 52.037 0.268 0.000 0.624 349 A CB -0.675 18.497 19.000 0.287 0.000 0.822 349 A HN 0.547 nan 8.150 nan 0.000 0.444 350 Q N -1.375 118.495 119.800 0.117 0.000 2.124 350 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 350 Q C 2.192 178.286 176.000 0.157 0.000 0.977 350 Q CA 1.524 57.400 55.803 0.121 0.000 0.850 350 Q CB -0.271 28.480 28.738 0.022 0.000 0.901 350 Q HN 0.816 nan 8.270 nan 0.000 0.429 351 M N -0.325 119.301 119.600 0.044 0.000 2.099 351 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 351 M C 1.327 177.721 176.300 0.158 0.000 1.067 351 M CA 1.498 56.813 55.300 0.025 0.000 1.124 351 M CB -0.045 32.490 32.600 -0.109 0.000 1.353 351 M HN 0.274 nan 8.290 nan 0.000 0.410 352 W N -0.177 121.208 121.300 0.143 0.000 2.363 352 W HA -0.217 4.445 4.660 0.003 0.000 0.296 352 W C 2.304 178.939 176.519 0.194 0.000 1.212 352 W CA 1.094 58.533 57.345 0.157 0.000 1.260 352 W CB -1.521 28.028 29.460 0.148 0.000 1.131 352 W HN 0.396 nan 8.180 nan 0.000 0.530 353 Y N 1.277 121.868 120.300 0.485 0.000 2.200 353 Y HA -0.249 4.292 4.550 -0.015 0.000 0.290 353 Y C 2.783 178.751 175.900 0.113 0.000 1.137 353 Y CA 2.371 60.667 58.100 0.327 0.000 1.163 353 Y CB -0.615 37.980 38.460 0.225 0.000 0.988 353 Y HN -0.163 nan 8.280 nan 0.000 0.518 354 Q N 0.695 120.637 119.800 0.236 0.000 2.170 354 Q HA -0.212 4.127 4.340 -0.001 0.000 0.203 354 Q C 1.484 177.439 176.000 -0.076 0.000 0.976 354 Q CA 1.726 57.583 55.803 0.090 0.000 0.858 354 Q CB -0.172 28.617 28.738 0.086 0.000 0.907 354 Q HN 0.666 nan 8.270 nan 0.000 0.433 355 Q N -1.330 118.362 119.800 -0.180 0.000 2.482 355 Q HA 0.091 4.430 4.340 -0.001 0.000 0.209 355 Q C 0.741 176.398 176.000 -0.571 0.000 0.961 355 Q CA 0.477 56.030 55.803 -0.416 0.000 0.945 355 Q CB 0.295 28.646 28.738 -0.644 0.000 1.012 355 Q HN 0.591 nan 8.270 nan 0.000 0.515 356 G N 0.433 109.002 108.800 -0.385 0.000 2.175 356 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 356 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 356 G C 0.007 174.854 174.900 -0.088 0.000 0.982 356 G CA -0.523 44.417 45.100 -0.267 0.000 0.641 356 G HN 0.367 nan 8.290 nan 0.000 0.527 357 F N 0.498 120.452 119.950 0.007 0.000 2.471 357 F HA 0.532 5.069 4.527 0.016 0.000 0.353 357 F C 1.738 177.677 175.800 0.232 0.000 1.113 357 F CA -0.672 57.379 58.000 0.086 0.000 1.262 357 F CB 0.696 39.694 39.000 -0.003 0.000 1.146 357 F HN -0.116 nan 8.300 nan 0.000 0.578 358 R N 0.542 121.290 120.500 0.414 0.000 2.556 358 R HA 0.117 4.456 4.340 -0.001 0.000 0.276 358 R C -0.315 176.104 176.300 0.199 0.000 0.931 358 R CA 0.229 56.458 56.100 0.215 0.000 1.061 358 R CB 0.728 31.059 30.300 0.051 0.000 1.432 358 R HN 0.657 nan 8.270 nan 0.000 0.547 359 S N -1.200 114.662 115.700 0.270 0.000 2.651 359 S HA 0.417 4.886 4.470 -0.001 0.000 0.279 359 S C 0.898 175.558 174.600 0.100 0.000 1.148 359 S CA -0.809 57.483 58.200 0.154 0.000 0.837 359 S CB 1.469 64.683 63.200 0.024 0.000 1.138 359 S HN -0.022 nan 8.310 nan 0.000 0.478 360 L N 0.490 121.701 121.223 -0.020 0.000 2.201 360 L HA -0.014 4.325 4.340 -0.001 0.000 0.212 360 L C 2.727 179.444 176.870 -0.254 0.000 1.105 360 L CA 1.637 56.358 54.840 -0.198 0.000 0.775 360 L CB -0.543 41.335 42.059 -0.302 0.000 0.913 360 L HN 0.870 nan 8.230 nan 0.000 0.440 361 E N 0.766 120.857 120.200 -0.183 0.000 2.077 361 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 361 E C 1.651 178.095 176.600 -0.261 0.000 0.989 361 E CA 1.530 57.817 56.400 -0.189 0.000 0.800 361 E CB -0.051 29.574 29.700 -0.124 0.000 0.746 361 E HN 0.323 nan 8.360 nan 0.000 0.452 362 D N 0.097 120.337 120.400 -0.267 0.000 2.097 362 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 362 D C 1.925 177.739 176.300 -0.810 0.000 0.989 362 D CA 1.072 54.820 54.000 -0.420 0.000 0.827 362 D CB -0.175 40.480 40.800 -0.241 0.000 0.966 362 D HN 0.233 nan 8.370 nan 0.000 0.456 363 I N 0.879 120.959 120.570 -0.817 0.000 2.163 363 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 363 I C 2.509 178.192 176.117 -0.722 0.000 1.085 363 I CA 0.964 61.634 61.300 -1.051 0.000 1.347 363 I CB -0.982 36.390 38.000 -1.047 0.000 1.044 363 I HN 0.068 nan 8.210 nan 0.000 0.408 364 R N 1.201 121.404 120.500 -0.495 0.000 2.083 364 R HA -0.193 4.147 4.340 -0.001 0.000 0.237 364 R C 2.487 178.603 176.300 -0.306 0.000 1.137 364 R CA 2.539 58.432 56.100 -0.344 0.000 0.951 364 R CB -0.094 30.051 30.300 -0.259 0.000 0.851 364 R HN 0.509 nan 8.270 nan 0.000 0.434 365 S N -1.026 114.486 115.700 -0.314 0.000 2.446 365 S HA -0.023 4.446 4.470 -0.001 0.000 0.225 365 S C 1.552 175.999 174.600 -0.256 0.000 1.016 365 S CA 0.451 58.505 58.200 -0.243 0.000 0.943 365 S CB 0.303 63.388 63.200 -0.192 0.000 0.786 365 S HN 0.497 nan 8.310 nan 0.000 0.508 366 Q N 0.164 119.716 119.800 -0.413 0.000 2.288 366 Q HA 0.488 4.828 4.340 -0.001 0.000 0.256 366 Q C 0.528 176.333 176.000 -0.324 0.000 0.835 366 Q CA 0.222 55.824 55.803 -0.334 0.000 0.958 366 Q CB 0.673 29.242 28.738 -0.280 0.000 1.125 366 Q HN 0.565 nan 8.270 nan 0.000 0.513 367 A N 1.857 124.288 122.820 -0.648 0.000 2.351 367 A HA 0.369 4.688 4.320 -0.001 0.000 0.257 367 A C 0.281 177.812 177.584 -0.089 0.000 1.087 367 A CA -0.300 51.524 52.037 -0.356 0.000 0.798 367 A CB 0.403 18.844 19.000 -0.932 0.000 1.033 367 A HN 0.223 nan 8.150 nan 0.000 0.488 368 S N 2.067 117.855 115.700 0.147 0.000 2.430 368 S HA 0.580 5.049 4.470 -0.001 0.000 0.289 368 S C -0.423 174.301 174.600 0.207 0.000 1.143 368 S CA -0.540 57.741 58.200 0.136 0.000 1.067 368 S CB -0.101 63.191 63.200 0.155 0.000 0.964 368 S HN 0.502 nan 8.310 nan 0.000 0.485 369 L N 3.622 124.917 121.223 0.121 0.000 2.322 369 L HA 0.507 4.846 4.340 -0.001 0.000 0.279 369 L C 1.079 178.029 176.870 0.133 0.000 1.036 369 L CA -0.884 54.058 54.840 0.169 0.000 0.807 369 L CB 1.821 43.927 42.059 0.078 0.000 1.226 369 L HN 0.835 nan 8.230 nan 0.000 0.433 370 T N -2.311 112.337 114.554 0.158 0.000 2.788 370 T HA 0.080 4.429 4.350 -0.001 0.000 0.287 370 T C 1.166 175.928 174.700 0.104 0.000 1.007 370 T CA -0.444 61.726 62.100 0.116 0.000 1.005 370 T CB 1.008 69.950 68.868 0.122 0.000 1.012 370 T HN 0.623 nan 8.240 nan 0.000 0.530 371 T N 0.929 115.531 114.554 0.080 0.000 2.720 371 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 371 T C 2.137 176.882 174.700 0.074 0.000 1.037 371 T CA 1.794 63.930 62.100 0.059 0.000 1.144 371 T CB -0.356 68.538 68.868 0.042 0.000 0.864 371 T HN 0.664 nan 8.240 nan 0.000 0.444 372 Q N 0.696 120.569 119.800 0.120 0.000 2.084 372 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 372 Q C 2.562 178.710 176.000 0.247 0.000 0.978 372 Q CA 1.278 57.182 55.803 0.169 0.000 0.844 372 Q CB -0.216 28.726 28.738 0.340 0.000 0.898 372 Q HN 0.609 nan 8.270 nan 0.000 0.426 373 Q N 0.135 120.092 119.800 0.262 0.000 2.167 373 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 373 Q C 2.066 178.169 176.000 0.172 0.000 0.970 373 Q CA 1.180 57.153 55.803 0.283 0.000 0.855 373 Q CB -0.148 28.780 28.738 0.317 0.000 0.911 373 Q HN 0.375 nan 8.270 nan 0.000 0.438 374 A N 0.716 123.593 122.820 0.095 0.000 1.930 374 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 374 A C 1.992 179.557 177.584 -0.032 0.000 1.175 374 A CA 1.016 53.059 52.037 0.009 0.000 0.627 374 A CB -0.466 18.528 19.000 -0.009 0.000 0.815 374 A HN 0.303 nan 8.150 nan 0.000 0.443 375 I N -0.534 120.038 120.570 0.003 0.000 2.286 375 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 375 I C 2.695 178.795 176.117 -0.029 0.000 1.104 375 I CA 1.002 62.281 61.300 -0.035 0.000 1.397 375 I CB -0.587 37.419 38.000 0.011 0.000 1.072 375 I HN 0.390 nan 8.210 nan 0.000 0.417 376 G N 1.149 110.036 108.800 0.146 0.000 2.418 376 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 376 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 376 G C 1.656 176.615 174.900 0.099 0.000 1.158 376 G CA 0.594 45.850 45.100 0.260 0.000 0.771 376 G HN 0.257 nan 8.290 nan 0.000 0.545 377 L N 0.804 122.073 121.223 0.078 0.000 2.093 377 L HA 0.119 4.458 4.340 -0.001 0.000 0.208 377 L C 2.576 179.380 176.870 -0.111 0.000 1.085 377 L CA 2.275 57.132 54.840 0.028 0.000 0.755 377 L CB -0.454 41.570 42.059 -0.058 0.000 0.904 377 L HN 0.210 nan 8.230 nan 0.000 0.435 378 K N -0.945 119.298 120.400 -0.262 0.000 2.209 378 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 378 K C 1.097 177.305 176.600 -0.654 0.000 1.048 378 K CA 1.705 57.712 56.287 -0.465 0.000 0.940 378 K CB -0.251 31.887 32.500 -0.603 0.000 0.729 378 K HN 0.559 nan 8.250 nan 0.000 0.451 379 H N -1.193 117.621 119.070 -0.427 0.000 2.475 379 H HA 0.074 4.629 4.556 -0.001 0.000 0.276 379 H C 0.225 175.246 175.328 -0.512 0.000 1.126 379 H CA -0.239 55.421 56.048 -0.646 0.000 1.023 379 H CB -0.192 28.772 29.762 -1.331 0.000 1.669 379 H HN 0.159 nan 8.280 nan 0.000 0.573 380 Y N 2.109 122.270 120.300 -0.232 0.000 2.040 380 Y HA -0.364 4.185 4.550 -0.002 0.000 0.275 380 Y C 2.361 178.276 175.900 0.026 0.000 1.171 380 Y CA 2.290 60.356 58.100 -0.056 0.000 1.123 380 Y CB -0.011 38.437 38.460 -0.021 0.000 0.963 380 Y HN 0.090 nan 8.280 nan 0.000 0.493 381 S N -0.042 115.738 115.700 0.134 0.000 2.356 381 S HA -0.200 4.269 4.470 -0.001 0.000 0.223 381 S C 1.597 176.235 174.600 0.064 0.000 1.032 381 S CA 1.359 59.612 58.200 0.090 0.000 1.005 381 S CB -0.476 62.795 63.200 0.118 0.000 0.867 381 S HN 0.525 nan 8.310 nan 0.000 0.449 382 D N 0.823 121.271 120.400 0.081 0.000 2.123 382 D HA -0.062 4.577 4.640 -0.001 0.000 0.196 382 D C 1.360 177.840 176.300 0.300 0.000 0.992 382 D CA 0.900 54.994 54.000 0.157 0.000 0.833 382 D CB -0.295 40.602 40.800 0.163 0.000 0.954 382 D HN 0.295 nan 8.370 nan 0.000 0.455 383 F N 0.204 120.171 119.950 0.028 0.000 2.641 383 F HA 0.068 4.593 4.527 -0.003 0.000 0.298 383 F C 2.085 177.866 175.800 -0.031 0.000 1.146 383 F CA 0.172 58.183 58.000 0.018 0.000 1.464 383 F CB -0.655 38.386 39.000 0.068 0.000 1.101 383 F HN 0.010 nan 8.300 nan 0.000 0.585 384 L N -1.211 120.073 121.223 0.102 0.000 2.554 384 L HA 0.076 4.415 4.340 -0.001 0.000 0.225 384 L C 0.835 177.731 176.870 0.044 0.000 1.104 384 L CA 0.213 55.062 54.840 0.014 0.000 0.866 384 L CB -0.026 41.992 42.059 -0.069 0.000 1.047 384 L HN -0.189 nan 8.230 nan 0.000 0.468 385 E N 1.009 121.254 120.200 0.075 0.000 2.319 385 E HA 0.350 4.699 4.350 -0.001 0.000 0.268 385 E C -0.369 176.267 176.600 0.059 0.000 1.050 385 E CA -0.228 56.211 56.400 0.064 0.000 0.878 385 E CB 1.389 31.133 29.700 0.074 0.000 1.066 385 E HN 0.116 nan 8.360 nan 0.000 0.406 386 R N 1.131 121.658 120.500 0.044 0.000 2.664 386 R HA 0.491 4.830 4.340 -0.001 0.000 0.286 386 R C 0.333 176.658 176.300 0.041 0.000 0.967 386 R CA -0.613 55.509 56.100 0.037 0.000 0.933 386 R CB 1.492 31.808 30.300 0.027 0.000 1.146 386 R HN 0.499 nan 8.270 nan 0.000 0.468 387 M N 1.425 121.051 119.600 0.042 0.000 2.528 387 M HA 0.598 5.078 4.480 -0.001 0.000 0.318 387 M C -2.463 173.867 176.300 0.050 0.000 1.195 387 M CA -2.153 53.175 55.300 0.047 0.000 1.000 387 M CB 1.798 34.428 32.600 0.050 0.000 1.615 387 M HN 0.240 nan 8.290 nan 0.000 0.469 388 P HA 0.139 nan 4.420 nan 0.000 0.275 388 P C -0.271 177.075 177.300 0.076 0.000 1.228 388 P CA -0.218 62.912 63.100 0.050 0.000 0.786 388 P CB 0.663 32.388 31.700 0.042 0.000 0.927 389 R N 1.590 122.139 120.500 0.083 0.000 2.200 389 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 389 R C 1.017 177.434 176.300 0.195 0.000 1.127 389 R CA 1.452 57.648 56.100 0.159 0.000 0.989 389 R CB -0.762 29.581 30.300 0.073 0.000 0.869 389 R HN 0.257 nan 8.270 nan 0.000 0.459 390 E N 1.407 121.675 120.200 0.113 0.000 2.118 390 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 390 E C 1.792 178.447 176.600 0.092 0.000 0.992 390 E CA 1.737 58.196 56.400 0.099 0.000 0.804 390 E CB -0.127 29.609 29.700 0.060 0.000 0.741 390 E HN 0.648 nan 8.360 nan 0.000 0.458 391 E N -0.060 120.188 120.200 0.080 0.000 2.152 391 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 391 E C 1.887 178.522 176.600 0.059 0.000 0.983 391 E CA 0.805 57.244 56.400 0.065 0.000 0.818 391 E CB -0.056 29.679 29.700 0.059 0.000 0.758 391 E HN 0.237 nan 8.360 nan 0.000 0.467 392 A N 0.326 123.189 122.820 0.070 0.000 1.933 392 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 392 A C 2.326 179.834 177.584 -0.126 0.000 1.175 392 A CA 1.822 53.856 52.037 -0.006 0.000 0.628 392 A CB -0.813 18.223 19.000 0.060 0.000 0.814 392 A HN 0.315 nan 8.150 nan 0.000 0.444 393 T N 0.218 114.771 114.554 -0.003 0.000 2.708 393 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 393 T C 1.729 176.404 174.700 -0.042 0.000 1.037 393 T CA 1.652 63.736 62.100 -0.027 0.000 1.146 393 T CB -0.291 68.660 68.868 0.139 0.000 0.865 393 T HN 0.675 nan 8.240 nan 0.000 0.435 394 E N 0.588 120.787 120.200 -0.002 0.000 2.085 394 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 394 E C 2.174 178.753 176.600 -0.035 0.000 0.994 394 E CA 0.971 57.364 56.400 -0.011 0.000 0.801 394 E CB -0.302 29.410 29.700 0.019 0.000 0.743 394 E HN 0.480 nan 8.360 nan 0.000 0.453 395 I N 1.143 121.719 120.570 0.010 0.000 2.202 395 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 395 I C 2.745 178.848 176.117 -0.023 0.000 1.091 395 I CA 0.878 62.223 61.300 0.075 0.000 1.368 395 I CB -0.178 37.928 38.000 0.178 0.000 1.058 395 I HN 0.078 nan 8.210 nan 0.000 0.410 396 E N 0.948 121.096 120.200 -0.086 0.000 2.118 396 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 396 E C 2.038 178.582 176.600 -0.093 0.000 0.992 396 E CA 1.450 57.785 56.400 -0.108 0.000 0.804 396 E CB -0.030 29.534 29.700 -0.226 0.000 0.741 396 E HN 0.495 nan 8.360 nan 0.000 0.458 397 Q N -0.344 119.397 119.800 -0.099 0.000 2.167 397 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 397 Q C 2.143 178.063 176.000 -0.133 0.000 0.970 397 Q CA 1.535 57.282 55.803 -0.092 0.000 0.855 397 Q CB -0.224 28.473 28.738 -0.069 0.000 0.911 397 Q HN 0.300 nan 8.270 nan 0.000 0.438 398 T N 0.756 115.184 114.554 -0.211 0.000 2.821 398 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 398 T C 2.101 176.619 174.700 -0.303 0.000 1.046 398 T CA 1.050 62.932 62.100 -0.363 0.000 1.139 398 T CB -0.064 68.336 68.868 -0.780 0.000 0.871 398 T HN 0.030 nan 8.240 nan 0.000 0.454 399 V N 1.301 121.098 119.914 -0.196 0.000 2.379 399 V HA -0.135 3.984 4.120 -0.001 0.000 0.245 399 V C 2.632 178.700 176.094 -0.044 0.000 1.044 399 V CA 1.512 63.773 62.300 -0.065 0.000 1.036 399 V CB -0.620 31.226 31.823 0.038 0.000 0.664 399 V HN 0.450 nan 8.190 nan 0.000 0.453 400 Q N 0.490 120.254 119.800 -0.060 0.000 2.084 400 Q HA -0.288 4.051 4.340 -0.001 0.000 0.202 400 Q C 2.376 178.331 176.000 -0.075 0.000 0.978 400 Q CA 2.219 57.984 55.803 -0.063 0.000 0.844 400 Q CB -0.143 28.559 28.738 -0.060 0.000 0.898 400 Q HN 0.637 nan 8.270 nan 0.000 0.426 401 K N -0.355 119.999 120.400 -0.077 0.000 2.057 401 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 401 K C 1.859 178.436 176.600 -0.037 0.000 1.049 401 K CA 1.272 57.520 56.287 -0.066 0.000 0.931 401 K CB -0.229 32.226 32.500 -0.075 0.000 0.714 401 K HN 0.245 nan 8.250 nan 0.000 0.440 402 A N 0.622 123.430 122.820 -0.020 0.000 2.014 402 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 402 A C 2.169 179.866 177.584 0.189 0.000 1.163 402 A CA 1.501 53.578 52.037 0.067 0.000 0.652 402 A CB -0.471 18.557 19.000 0.047 0.000 0.808 402 A HN 0.500 nan 8.150 nan 0.000 0.449 403 A N -0.410 122.440 122.820 0.051 0.000 1.843 403 A HA -0.095 4.224 4.320 -0.001 0.000 0.213 403 A C 1.979 179.255 177.584 -0.514 0.000 1.202 403 A CA 1.216 53.172 52.037 -0.135 0.000 0.607 403 A CB -0.585 18.337 19.000 -0.131 0.000 0.847 403 A HN 0.548 nan 8.150 nan 0.000 0.445 404 Q N -0.095 119.534 119.800 -0.285 0.000 2.508 404 Q HA -0.016 4.323 4.340 -0.001 0.000 0.214 404 Q C 2.057 177.934 176.000 -0.203 0.000 0.979 404 Q CA 0.681 56.322 55.803 -0.271 0.000 0.911 404 Q CB -0.378 28.259 28.738 -0.168 0.000 0.969 404 Q HN 0.683 nan 8.270 nan 0.000 0.504 405 A N 1.169 123.921 122.820 -0.113 0.000 1.898 405 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 405 A C 1.543 179.178 177.584 0.084 0.000 1.181 405 A CA 1.127 53.179 52.037 0.025 0.000 0.620 405 A CB -0.470 18.605 19.000 0.126 0.000 0.819 405 A HN 0.550 nan 8.150 nan 0.000 0.442 406 F N -2.475 117.463 119.950 -0.019 0.000 2.664 406 F HA 0.477 5.003 4.527 -0.001 0.000 0.303 406 F C -0.006 175.792 175.800 -0.003 0.000 1.092 406 F CA -0.638 57.355 58.000 -0.011 0.000 1.305 406 F CB 0.024 39.018 39.000 -0.010 0.000 1.054 406 F HN 0.130 nan 8.300 nan 0.000 0.565 407 N N 0.746 119.230 118.700 -0.360 0.000 3.547 407 N HA -0.057 4.682 4.740 -0.001 0.000 0.203 407 N C 0.328 175.677 175.510 -0.269 0.000 1.410 407 N CA 0.778 53.673 53.050 -0.258 0.000 0.811 407 N CB 0.605 38.929 38.487 -0.271 0.000 1.665 407 N HN 0.116 nan 8.380 nan 0.000 0.686 408 S N -0.143 115.457 115.700 -0.167 0.000 2.537 408 S HA -0.034 4.436 4.470 -0.001 0.000 0.240 408 S C 1.718 176.198 174.600 -0.201 0.000 0.981 408 S CA 1.174 59.276 58.200 -0.162 0.000 0.948 408 S CB -0.077 63.061 63.200 -0.103 0.000 0.759 408 S HN 0.508 nan 8.310 nan 0.000 0.531 409 G N 0.909 109.574 108.800 -0.225 0.000 2.712 409 G HA2 0.252 4.211 3.960 -0.001 0.000 0.212 409 G HA3 0.252 4.211 3.960 -0.001 0.000 0.212 409 G C 0.411 174.848 174.900 -0.772 0.000 1.142 409 G CA -0.393 44.452 45.100 -0.426 0.000 0.789 409 G HN 0.498 nan 8.290 nan 0.000 0.535 410 L N 1.234 122.140 121.223 -0.529 0.000 2.513 410 L HA 0.187 4.526 4.340 -0.001 0.000 0.272 410 L C -0.063 176.615 176.870 -0.321 0.000 1.187 410 L CA -0.645 53.938 54.840 -0.428 0.000 0.895 410 L CB 1.012 42.879 42.059 -0.320 0.000 1.147 410 L HN 0.049 nan 8.230 nan 0.000 0.483 411 L N 5.013 126.064 121.223 -0.286 0.000 2.265 411 L HA 0.354 4.693 4.340 -0.001 0.000 0.288 411 L C -0.658 176.158 176.870 -0.089 0.000 1.058 411 L CA 0.170 54.898 54.840 -0.186 0.000 0.809 411 L CB 0.888 42.811 42.059 -0.227 0.000 1.179 411 L HN 0.595 nan 8.230 nan 0.000 0.429 412 C N 4.856 124.131 119.300 -0.041 0.000 2.319 412 C HA 0.774 5.233 4.460 -0.001 0.000 0.323 412 C C -0.346 174.681 174.990 0.061 0.000 1.277 412 C CA -0.925 58.100 59.018 0.011 0.000 1.517 412 C CB 1.062 28.791 27.740 -0.019 0.000 2.206 412 C HN 0.610 nan 8.230 nan 0.000 0.486 413 V N 2.925 122.912 119.914 0.122 0.000 2.638 413 V HA 0.717 4.836 4.120 -0.001 0.000 0.306 413 V C 0.245 176.419 176.094 0.133 0.000 1.052 413 V CA -0.418 61.970 62.300 0.147 0.000 0.885 413 V CB 1.792 33.750 31.823 0.226 0.000 0.999 413 V HN 1.013 nan 8.190 nan 0.000 0.424 414 A N 3.402 126.263 122.820 0.069 0.000 2.362 414 A HA 0.599 4.918 4.320 -0.001 0.000 0.276 414 A C 0.260 177.903 177.584 0.099 0.000 1.153 414 A CA -0.137 51.890 52.037 -0.016 0.000 0.813 414 A CB 0.110 18.889 19.000 -0.368 0.000 1.081 414 A HN 0.938 nan 8.150 nan 0.000 0.507 415 C N 1.352 120.661 119.300 0.015 0.000 2.496 415 C HA 0.910 5.369 4.460 -0.001 0.000 0.148 415 C C 1.853 176.769 174.990 -0.123 0.000 2.859 415 C CA 0.478 59.479 59.018 -0.029 0.000 1.950 415 C CB -0.498 27.221 27.740 -0.034 0.000 2.862 415 C HN 1.709 nan 8.230 nan 0.000 0.345 416 G N 1.141 109.780 108.800 -0.268 0.000 2.582 416 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.300 416 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.300 416 G C 1.079 175.917 174.900 -0.104 0.000 1.300 416 G CA 1.443 46.397 45.100 -0.243 0.000 0.959 416 G HN 1.564 nan 8.290 nan 0.000 0.548 417 S N -1.403 114.253 115.700 -0.074 0.000 2.419 417 S HA -0.198 4.272 4.470 -0.001 0.000 0.235 417 S C 1.978 176.578 174.600 0.001 0.000 1.019 417 S CA 2.256 60.435 58.200 -0.035 0.000 0.982 417 S CB -0.411 62.776 63.200 -0.022 0.000 0.789 417 S HN 1.052 nan 8.310 nan 0.000 0.490 418 Y N 2.611 122.861 120.300 -0.083 0.000 2.114 418 Y HA -0.051 4.498 4.550 -0.001 0.000 0.284 418 Y C 2.806 178.676 175.900 -0.050 0.000 1.143 418 Y CA 1.898 59.965 58.100 -0.055 0.000 1.135 418 Y CB -0.413 38.017 38.460 -0.049 0.000 0.980 418 Y HN 0.200 nan 8.280 nan 0.000 0.499 419 R N 0.381 120.938 120.500 0.094 0.000 2.115 419 R HA -0.081 4.259 4.340 -0.001 0.000 0.230 419 R C 1.964 178.216 176.300 -0.080 0.000 1.111 419 R CA 1.217 57.324 56.100 0.012 0.000 0.976 419 R CB -0.146 30.184 30.300 0.050 0.000 0.870 419 R HN 0.288 nan 8.270 nan 0.000 0.445 420 R N -0.451 119.996 120.500 -0.090 0.000 2.323 420 R HA 0.056 4.395 4.340 -0.001 0.000 0.198 420 R C 0.628 176.862 176.300 -0.111 0.000 0.988 420 R CA 0.658 56.694 56.100 -0.106 0.000 1.041 420 R CB 0.248 30.486 30.300 -0.103 0.000 0.926 420 R HN 0.488 nan 8.270 nan 0.000 0.476 421 G N 2.078 110.783 108.800 -0.158 0.000 2.176 421 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 421 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 421 G C -0.154 174.666 174.900 -0.135 0.000 1.024 421 G CA -0.041 44.950 45.100 -0.181 0.000 0.755 421 G HN 0.100 nan 8.290 nan 0.000 0.507 422 K N -0.266 120.068 120.400 -0.110 0.000 2.219 422 K HA 0.605 4.924 4.320 -0.001 0.000 0.258 422 K C 1.610 178.173 176.600 -0.061 0.000 1.008 422 K CA 0.161 56.408 56.287 -0.065 0.000 0.928 422 K CB 0.785 33.263 32.500 -0.037 0.000 0.983 422 K HN 0.425 nan 8.250 nan 0.000 0.484 423 A N 1.312 124.110 122.820 -0.036 0.000 1.968 423 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 423 A C 0.952 178.536 177.584 0.000 0.000 1.169 423 A CA 1.662 53.685 52.037 -0.022 0.000 0.638 423 A CB -0.285 18.706 19.000 -0.014 0.000 0.812 423 A HN 0.784 nan 8.150 nan 0.000 0.446 424 T N -4.447 110.111 114.554 0.006 0.000 2.916 424 T HA 0.582 4.932 4.350 -0.001 0.000 0.292 424 T C -0.841 173.878 174.700 0.030 0.000 1.055 424 T CA -0.880 61.235 62.100 0.024 0.000 1.009 424 T CB 1.562 70.442 68.868 0.020 0.000 1.118 424 T HN 0.190 nan 8.240 nan 0.000 0.497 425 C N 1.369 120.695 119.300 0.045 0.000 2.498 425 C HA 0.787 5.246 4.460 -0.001 0.000 0.316 425 C C 1.898 176.900 174.990 0.022 0.000 1.209 425 C CA -0.298 58.744 59.018 0.040 0.000 1.518 425 C CB 1.102 28.887 27.740 0.076 0.000 2.147 425 C HN 1.206 nan 8.230 nan 0.000 0.483 426 G N 1.529 110.331 108.800 0.003 0.000 2.414 426 G HA2 0.047 4.007 3.960 -0.001 0.000 0.215 426 G HA3 0.047 4.007 3.960 -0.001 0.000 0.215 426 G C 0.267 175.155 174.900 -0.020 0.000 1.188 426 G CA 1.457 46.554 45.100 -0.005 0.000 0.783 426 G HN 0.860 nan 8.290 nan 0.000 0.537 427 D N -1.636 118.744 120.400 -0.034 0.000 2.758 427 D HA 0.467 5.107 4.640 -0.001 0.000 0.279 427 D C -1.076 175.200 176.300 -0.040 0.000 1.111 427 D CA -0.845 53.127 54.000 -0.047 0.000 1.109 427 D CB 1.409 42.170 40.800 -0.065 0.000 1.428 427 D HN 0.006 nan 8.370 nan 0.000 0.586 428 V N 0.625 120.517 119.914 -0.037 0.000 2.444 428 V HA 0.337 4.456 4.120 -0.001 0.000 0.294 428 V C -1.014 175.050 176.094 -0.051 0.000 1.022 428 V CA -0.827 61.442 62.300 -0.052 0.000 0.850 428 V CB 1.442 33.252 31.823 -0.023 0.000 0.992 428 V HN 0.444 nan 8.190 nan 0.000 0.426 429 D N 4.335 124.640 120.400 -0.158 0.000 2.427 429 D HA 0.385 5.024 4.640 -0.001 0.000 0.226 429 D C -0.592 175.696 176.300 -0.020 0.000 1.076 429 D CA -0.106 53.728 54.000 -0.277 0.000 0.849 429 D CB 2.447 42.635 40.800 -1.020 0.000 1.052 429 D HN 0.251 nan 8.370 nan 0.000 0.515 430 V N 3.478 123.576 119.914 0.307 0.000 2.370 430 V HA 0.283 4.402 4.120 -0.001 0.000 0.283 430 V C 0.250 176.612 176.094 0.447 0.000 1.023 430 V CA -0.845 61.635 62.300 0.299 0.000 0.857 430 V CB 2.024 33.958 31.823 0.186 0.000 0.985 430 V HN 0.403 nan 8.190 nan 0.000 0.443 431 L N 6.736 128.193 121.223 0.389 0.000 2.289 431 L HA 0.669 5.008 4.340 -0.001 0.000 0.285 431 L C -0.894 176.084 176.870 0.180 0.000 1.049 431 L CA -0.245 54.767 54.840 0.285 0.000 0.804 431 L CB 1.022 43.293 42.059 0.353 0.000 1.195 431 L HN 0.560 nan 8.230 nan 0.000 0.428 432 I N 4.756 125.386 120.570 0.099 0.000 2.466 432 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 432 I C -0.161 175.966 176.117 0.016 0.000 1.026 432 I CA -0.150 61.168 61.300 0.030 0.000 1.078 432 I CB 2.153 40.134 38.000 -0.032 0.000 1.249 432 I HN 0.592 nan 8.210 nan 0.000 0.429 433 T N 3.326 117.867 114.554 -0.023 0.000 2.654 433 T HA 0.469 4.819 4.350 -0.001 0.000 0.289 433 T C -1.832 172.840 174.700 -0.046 0.000 1.062 433 T CA -0.426 61.656 62.100 -0.031 0.000 1.041 433 T CB 1.607 70.436 68.868 -0.066 0.000 1.417 433 T HN 0.574 nan 8.240 nan 0.000 0.510 434 H N 0.529 119.527 119.070 -0.119 0.000 2.934 434 H HA 0.376 4.931 4.556 -0.001 0.000 0.340 434 H C -2.388 172.673 175.328 -0.446 0.000 1.008 434 H CA -1.723 54.206 56.048 -0.200 0.000 1.317 434 H CB 2.446 32.155 29.762 -0.088 0.000 1.670 434 H HN 0.284 nan 8.280 nan 0.000 0.516 435 P HA -0.169 nan 4.420 nan 0.000 0.218 435 P C 0.686 177.601 177.300 -0.641 0.000 1.146 435 P CA 1.729 64.163 63.100 -1.109 0.000 0.820 435 P CB 0.290 31.641 31.700 -0.582 0.000 0.778 436 D N -2.208 118.119 120.400 -0.120 0.000 2.349 436 D HA 0.078 4.717 4.640 -0.001 0.000 0.224 436 D C 1.295 177.528 176.300 -0.112 0.000 1.029 436 D CA 0.562 54.462 54.000 -0.166 0.000 0.879 436 D CB -1.247 39.412 40.800 -0.236 0.000 0.906 436 D HN 0.124 nan 8.370 nan 0.000 0.528 437 G N -0.551 108.211 108.800 -0.063 0.000 2.258 437 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.274 437 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.274 437 G C 0.972 175.960 174.900 0.147 0.000 1.021 437 G CA 1.094 46.241 45.100 0.080 0.000 0.798 437 G HN 0.872 nan 8.290 nan 0.000 0.507 438 R N -1.673 118.908 120.500 0.136 0.000 2.880 438 R HA 0.558 4.897 4.340 -0.001 0.000 0.156 438 R C 2.142 178.435 176.300 -0.010 0.000 0.884 438 R CA 1.562 57.727 56.100 0.109 0.000 1.623 438 R CB -0.729 29.567 30.300 -0.006 0.000 1.687 438 R HN 0.982 nan 8.270 nan 0.000 0.538 439 S N 1.487 117.108 115.700 -0.132 0.000 2.537 439 S HA -0.133 4.336 4.470 -0.001 0.000 0.240 439 S C 1.661 176.245 174.600 -0.026 0.000 0.981 439 S CA 1.241 59.336 58.200 -0.175 0.000 0.948 439 S CB -0.596 62.336 63.200 -0.447 0.000 0.759 439 S HN 0.823 nan 8.310 nan 0.000 0.531 440 H N -0.060 119.001 119.070 -0.013 0.000 2.556 440 H HA 0.215 4.770 4.556 -0.001 0.000 0.268 440 H C 0.721 176.072 175.328 0.038 0.000 0.996 440 H CA 0.570 56.641 56.048 0.038 0.000 1.157 440 H CB -1.320 28.473 29.762 0.052 0.000 1.355 440 H HN 0.390 nan 8.280 nan 0.000 0.597 441 R N 1.637 121.880 120.500 -0.429 0.000 2.480 441 R HA 0.217 4.556 4.340 -0.001 0.000 0.303 441 R C 1.388 177.633 176.300 -0.092 0.000 0.985 441 R CA 0.503 56.416 56.100 -0.311 0.000 1.051 441 R CB -1.666 28.506 30.300 -0.215 0.000 0.935 441 R HN 0.694 nan 8.270 nan 0.000 0.410 442 G N 2.184 110.965 108.800 -0.032 0.000 2.293 442 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.271 442 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.271 442 G C 0.819 175.760 174.900 0.068 0.000 0.857 442 G CA 0.885 46.019 45.100 0.057 0.000 1.221 442 G HN 1.596 nan 8.290 nan 0.000 0.445 443 I N -3.819 116.796 120.570 0.075 0.000 3.783 443 I HA 0.296 4.466 4.170 -0.001 0.000 0.310 443 I C 2.100 178.260 176.117 0.072 0.000 1.274 443 I CA -0.189 61.180 61.300 0.115 0.000 1.294 443 I CB -0.179 37.974 38.000 0.253 0.000 1.051 443 I HN 0.183 nan 8.210 nan 0.000 0.435 444 F N 2.783 122.773 119.950 0.068 0.000 2.120 444 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 444 F C 3.042 178.819 175.800 -0.039 0.000 1.095 444 F CA 2.016 60.035 58.000 0.033 0.000 1.249 444 F CB -0.244 38.789 39.000 0.055 0.000 0.995 444 F HN 0.330 nan 8.300 nan 0.000 0.480 445 S N 0.397 116.189 115.700 0.152 0.000 2.353 445 S HA -0.238 4.231 4.470 -0.001 0.000 0.222 445 S C 2.009 176.564 174.600 -0.076 0.000 1.035 445 S CA 1.745 59.962 58.200 0.029 0.000 1.025 445 S CB -0.612 62.593 63.200 0.008 0.000 0.902 445 S HN 0.305 nan 8.310 nan 0.000 0.440 446 R N -0.363 120.019 120.500 -0.198 0.000 2.075 446 R HA 0.060 4.399 4.340 -0.001 0.000 0.232 446 R C 2.289 178.322 176.300 -0.445 0.000 1.126 446 R CA 1.194 57.029 56.100 -0.441 0.000 0.963 446 R CB -0.552 29.233 30.300 -0.858 0.000 0.858 446 R HN 0.489 nan 8.270 nan 0.000 0.435 447 L N 1.275 122.318 121.223 -0.300 0.000 1.976 447 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 447 L C 2.003 178.861 176.870 -0.020 0.000 1.071 447 L CA 1.713 56.535 54.840 -0.030 0.000 0.746 447 L CB -0.522 41.627 42.059 0.150 0.000 0.890 447 L HN 0.124 nan 8.230 nan 0.000 0.432 448 L N -0.142 121.070 121.223 -0.018 0.000 2.012 448 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 448 L C 2.452 179.287 176.870 -0.060 0.000 1.073 448 L CA 1.911 56.701 54.840 -0.083 0.000 0.748 448 L CB -1.083 40.903 42.059 -0.122 0.000 0.891 448 L HN 0.534 nan 8.230 nan 0.000 0.431 449 D N -0.681 119.682 120.400 -0.060 0.000 2.219 449 D HA -0.197 4.443 4.640 -0.001 0.000 0.205 449 D C 2.163 178.439 176.300 -0.040 0.000 0.970 449 D CA 1.421 55.392 54.000 -0.049 0.000 0.851 449 D CB 0.285 41.048 40.800 -0.061 0.000 0.943 449 D HN 0.238 nan 8.370 nan 0.000 0.488 450 S N -0.159 115.507 115.700 -0.056 0.000 2.355 450 S HA -0.050 4.419 4.470 -0.001 0.000 0.222 450 S C 2.361 176.974 174.600 0.020 0.000 1.031 450 S CA 0.483 58.667 58.200 -0.026 0.000 0.993 450 S CB -0.317 62.866 63.200 -0.028 0.000 0.859 450 S HN 0.339 nan 8.310 nan 0.000 0.453 451 L N 0.748 121.996 121.223 0.042 0.000 2.191 451 L HA -0.019 4.320 4.340 -0.001 0.000 0.212 451 L C 2.856 179.802 176.870 0.127 0.000 1.103 451 L CA 1.036 55.948 54.840 0.120 0.000 0.769 451 L CB -0.415 41.751 42.059 0.178 0.000 0.908 451 L HN 0.292 nan 8.230 nan 0.000 0.438 452 R N -0.463 120.073 120.500 0.059 0.000 2.093 452 R HA -0.150 4.189 4.340 -0.001 0.000 0.224 452 R C 2.241 178.570 176.300 0.048 0.000 1.101 452 R CA 0.873 57.004 56.100 0.050 0.000 0.979 452 R CB -0.220 30.092 30.300 0.021 0.000 0.877 452 R HN 0.196 nan 8.270 nan 0.000 0.441 453 Q N 2.055 121.875 119.800 0.033 0.000 2.112 453 Q HA -0.222 4.117 4.340 -0.001 0.000 0.206 453 Q C 1.255 177.279 176.000 0.039 0.000 0.987 453 Q CA 2.228 58.046 55.803 0.026 0.000 0.858 453 Q CB -0.058 28.687 28.738 0.011 0.000 0.905 453 Q HN 0.555 nan 8.270 nan 0.000 0.420 454 E N -1.781 118.453 120.200 0.057 0.000 2.445 454 E HA 0.197 4.546 4.350 -0.001 0.000 0.189 454 E C 0.754 177.414 176.600 0.099 0.000 1.069 454 E CA 0.346 56.786 56.400 0.066 0.000 0.871 454 E CB -0.180 29.552 29.700 0.054 0.000 0.991 454 E HN 0.422 nan 8.360 nan 0.000 0.481 455 G N 1.311 110.169 108.800 0.097 0.000 2.168 455 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.257 455 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.257 455 G C 0.269 175.250 174.900 0.136 0.000 0.997 455 G CA 0.495 45.652 45.100 0.095 0.000 0.708 455 G HN 0.475 nan 8.290 nan 0.000 0.520 456 F N 0.269 120.228 119.950 0.014 0.000 2.234 456 F HA 0.381 4.908 4.527 -0.000 0.000 0.296 456 F C 1.419 177.239 175.800 0.034 0.000 1.089 456 F CA 0.473 58.482 58.000 0.015 0.000 1.343 456 F CB 0.100 39.108 39.000 0.012 0.000 1.040 456 F HN 0.138 nan 8.300 nan 0.000 0.498 457 L N 1.180 122.386 121.223 -0.029 0.000 2.305 457 L HA 0.211 4.551 4.340 -0.001 0.000 0.281 457 L C 1.335 178.194 176.870 -0.020 0.000 1.085 457 L CA 0.260 55.050 54.840 -0.085 0.000 0.813 457 L CB 1.352 43.428 42.059 0.028 0.000 1.157 457 L HN 0.172 nan 8.230 nan 0.000 0.436 458 T N -2.510 112.039 114.554 -0.009 0.000 2.999 458 T HA 0.216 4.565 4.350 -0.001 0.000 0.247 458 T C 0.113 174.862 174.700 0.082 0.000 1.012 458 T CA -0.078 62.061 62.100 0.066 0.000 1.048 458 T CB 0.326 69.287 68.868 0.155 0.000 1.020 458 T HN 0.540 nan 8.240 nan 0.000 0.478 459 D N 0.903 121.347 120.400 0.073 0.000 2.859 459 D HA 0.517 5.156 4.640 -0.001 0.000 0.223 459 D C -1.837 174.489 176.300 0.043 0.000 1.218 459 D CA -0.647 53.390 54.000 0.062 0.000 0.850 459 D CB 1.610 42.459 40.800 0.082 0.000 1.656 459 D HN 0.029 nan 8.370 nan 0.000 0.484 460 D N 1.351 121.768 120.400 0.029 0.000 2.217 460 D HA 0.337 4.976 4.640 -0.001 0.000 0.243 460 D C 0.490 176.705 176.300 -0.143 0.000 1.054 460 D CA -0.417 53.581 54.000 -0.004 0.000 0.838 460 D CB 2.381 43.248 40.800 0.110 0.000 1.162 460 D HN 0.274 nan 8.370 nan 0.000 0.472 461 L N 0.622 121.654 121.223 -0.317 0.000 2.433 461 L HA 0.215 4.554 4.340 -0.001 0.000 0.200 461 L C 0.257 177.000 176.870 -0.211 0.000 1.059 461 L CA 0.408 55.013 54.840 -0.392 0.000 0.835 461 L CB 0.515 42.040 42.059 -0.890 0.000 1.076 461 L HN 0.111 nan 8.230 nan 0.000 0.481 462 V N -0.537 119.235 119.914 -0.236 0.000 2.524 462 V HA 0.435 4.554 4.120 -0.001 0.000 0.297 462 V C -0.776 175.228 176.094 -0.150 0.000 1.035 462 V CA -0.330 61.908 62.300 -0.104 0.000 0.867 462 V CB 1.641 33.460 31.823 -0.007 0.000 1.004 462 V HN 0.141 nan 8.190 nan 0.000 0.426 463 S N 4.019 119.683 115.700 -0.060 0.000 2.441 463 S HA 0.193 4.662 4.470 -0.001 0.000 0.187 463 S C -0.513 174.067 174.600 -0.033 0.000 0.917 463 S CA -0.472 57.712 58.200 -0.026 0.000 1.078 463 S CB 0.749 64.032 63.200 0.137 0.000 1.379 463 S HN 0.820 nan 8.310 nan 0.000 0.399 464 Q N 2.780 122.544 119.800 -0.059 0.000 3.004 464 Q HA 0.178 4.518 4.340 -0.001 0.000 0.256 464 Q C 0.702 176.680 176.000 -0.036 0.000 1.387 464 Q CA 0.080 55.864 55.803 -0.031 0.000 0.962 464 Q CB 0.121 28.848 28.738 -0.018 0.000 1.676 464 Q HN 0.705 nan 8.270 nan 0.000 0.568 465 E N 0.903 121.089 120.200 -0.024 0.000 2.358 465 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 465 E C 1.329 177.935 176.600 0.010 0.000 1.010 465 E CA 0.598 56.993 56.400 -0.008 0.000 0.856 465 E CB 0.350 30.050 29.700 0.001 0.000 0.795 465 E HN 0.623 nan 8.360 nan 0.000 0.504 466 E N 1.299 121.504 120.200 0.009 0.000 2.274 466 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 466 E C 0.548 177.158 176.600 0.016 0.000 0.996 466 E CA 0.534 56.942 56.400 0.012 0.000 0.840 466 E CB -0.316 29.390 29.700 0.011 0.000 0.772 466 E HN 0.140 nan 8.360 nan 0.000 0.491 467 N N 0.254 118.965 118.700 0.017 0.000 2.499 467 N HA 0.140 4.879 4.740 -0.001 0.000 0.281 467 N C 0.641 176.175 175.510 0.041 0.000 1.098 467 N CA 0.215 53.281 53.050 0.025 0.000 0.979 467 N CB 1.303 39.804 38.487 0.024 0.000 1.121 467 N HN 0.117 nan 8.380 nan 0.000 0.466 468 G N 1.483 110.309 108.800 0.043 0.000 2.712 468 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.212 468 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.212 468 G C 0.872 175.818 174.900 0.077 0.000 1.142 468 G CA 0.325 45.459 45.100 0.056 0.000 0.789 468 G HN 0.576 nan 8.290 nan 0.000 0.535 469 Q N 0.298 120.141 119.800 0.072 0.000 2.280 469 Q HA 0.093 4.432 4.340 -0.001 0.000 0.202 469 Q C 0.860 176.934 176.000 0.124 0.000 0.903 469 Q CA -0.219 55.638 55.803 0.090 0.000 0.948 469 Q CB -0.021 28.755 28.738 0.062 0.000 1.058 469 Q HN 0.723 nan 8.270 nan 0.000 0.493 470 Q N 1.099 120.974 119.800 0.125 0.000 2.308 470 Q HA -0.125 4.215 4.340 -0.001 0.000 0.313 470 Q C 0.343 176.495 176.000 0.254 0.000 1.075 470 Q CA 0.669 56.533 55.803 0.101 0.000 0.995 470 Q CB 0.608 29.329 28.738 -0.028 0.000 1.107 470 Q HN 0.250 nan 8.270 nan 0.000 0.380 471 Q N 2.812 122.732 119.800 0.199 0.000 2.390 471 Q HA 0.067 4.406 4.340 -0.001 0.000 0.216 471 Q C -0.348 175.863 176.000 0.352 0.000 0.916 471 Q CA 0.682 56.664 55.803 0.299 0.000 0.911 471 Q CB 0.569 29.420 28.738 0.188 0.000 1.035 471 Q HN 0.611 nan 8.270 nan 0.000 0.541 472 K N -0.919 119.565 120.400 0.141 0.000 2.395 472 K HA 0.429 4.748 4.320 -0.001 0.000 0.247 472 K C -1.615 174.951 176.600 -0.056 0.000 0.973 472 K CA -0.959 55.419 56.287 0.152 0.000 0.828 472 K CB 1.606 34.180 32.500 0.123 0.000 1.272 472 K HN -0.128 nan 8.250 nan 0.000 0.439 473 Y N 2.452 122.748 120.300 -0.008 0.000 2.346 473 Y HA 0.461 5.011 4.550 0.000 0.000 0.332 473 Y C -1.942 174.000 175.900 0.070 0.000 0.985 473 Y CA -1.000 57.053 58.100 -0.077 0.000 1.112 473 Y CB 1.346 39.806 38.460 -0.000 0.000 1.170 473 Y HN 0.577 nan 8.280 nan 0.000 0.447 474 L N 7.175 127.945 121.223 -0.754 0.000 2.325 474 L HA 0.914 5.254 4.340 -0.001 0.000 0.281 474 L C 0.197 176.488 176.870 -0.963 0.000 1.004 474 L CA -0.606 53.900 54.840 -0.557 0.000 0.823 474 L CB 1.555 43.510 42.059 -0.173 0.000 1.236 474 L HN 0.893 nan 8.230 nan 0.000 0.415 475 G N 2.183 110.549 108.800 -0.724 0.000 2.706 475 G HA2 0.688 4.647 3.960 -0.001 0.000 0.307 475 G HA3 0.688 4.647 3.960 -0.001 0.000 0.307 475 G C -1.714 173.067 174.900 -0.197 0.000 1.307 475 G CA -0.435 44.396 45.100 -0.448 0.000 0.790 475 G HN 0.212 nan 8.290 nan 0.000 0.503 476 V N -0.085 119.789 119.914 -0.067 0.000 2.656 476 V HA 0.634 4.753 4.120 -0.001 0.000 0.307 476 V C 0.155 176.184 176.094 -0.109 0.000 1.051 476 V CA -0.676 61.587 62.300 -0.063 0.000 0.893 476 V CB 0.752 32.569 31.823 -0.010 0.000 0.999 476 V HN 1.352 nan 8.190 nan 0.000 0.426 477 C N 3.435 122.596 119.300 -0.230 0.000 3.154 477 C HA 0.985 5.444 4.460 -0.001 0.000 0.312 477 C C -0.650 174.063 174.990 -0.462 0.000 1.349 477 C CA -0.955 57.715 59.018 -0.579 0.000 1.518 477 C CB 2.026 29.039 27.740 -1.211 0.000 1.934 477 C HN 1.066 nan 8.230 nan 0.000 0.462 478 R N 1.381 121.559 120.500 -0.536 0.000 2.515 478 R HA 0.603 4.943 4.340 -0.001 0.000 0.278 478 R C -1.407 174.863 176.300 -0.050 0.000 1.107 478 R CA -0.579 55.347 56.100 -0.290 0.000 0.945 478 R CB 1.114 31.149 30.300 -0.441 0.000 1.219 478 R HN 0.941 nan 8.270 nan 0.000 0.434 479 L N 4.797 126.075 121.223 0.092 0.000 2.473 479 L HA 0.338 4.677 4.340 -0.001 0.000 0.268 479 L C -1.796 175.126 176.870 0.086 0.000 1.215 479 L CA -1.683 53.272 54.840 0.192 0.000 0.823 479 L CB 0.339 42.484 42.059 0.145 0.000 1.099 479 L HN 0.485 nan 8.230 nan 0.000 0.483 480 P HA 0.329 nan 4.420 nan 0.000 0.274 480 P C -0.173 177.143 177.300 0.027 0.000 1.256 480 P CA 0.101 63.230 63.100 0.047 0.000 0.795 480 P CB 0.746 32.474 31.700 0.046 0.000 1.038 481 G N 0.230 109.041 108.800 0.018 0.000 2.712 481 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.683 481 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.683 481 G C -2.866 172.039 174.900 0.008 0.000 1.320 481 G CA -0.768 44.340 45.100 0.014 0.000 0.847 481 G HN 0.593 nan 8.290 nan 0.000 0.553 482 P HA 0.493 nan 4.420 nan 0.000 0.276 482 P C 1.026 178.332 177.300 0.010 0.000 1.261 482 P CA 1.220 64.326 63.100 0.009 0.000 0.800 482 P CB 0.767 32.474 31.700 0.011 0.000 1.066 483 G N 0.167 108.973 108.800 0.011 0.000 2.168 483 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.257 483 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.257 483 G C 0.205 175.112 174.900 0.011 0.000 0.997 483 G CA -0.113 44.995 45.100 0.014 0.000 0.708 483 G HN 0.599 nan 8.290 nan 0.000 0.520 484 R N -0.181 120.317 120.500 -0.003 0.000 2.474 484 R HA 0.620 4.960 4.340 -0.001 0.000 0.295 484 R C 0.429 176.705 176.300 -0.041 0.000 0.980 484 R CA -0.642 55.447 56.100 -0.019 0.000 0.934 484 R CB 0.986 31.265 30.300 -0.034 0.000 1.101 484 R HN 0.213 nan 8.270 nan 0.000 0.469 485 R N 1.023 121.507 120.500 -0.028 0.000 2.758 485 R HA 0.361 4.700 4.340 -0.001 0.000 0.265 485 R C -0.285 175.972 176.300 -0.073 0.000 1.016 485 R CA -1.088 55.011 56.100 -0.002 0.000 1.040 485 R CB 0.419 30.757 30.300 0.063 0.000 1.152 485 R HN 0.555 nan 8.270 nan 0.000 0.503 486 H N 1.012 120.068 119.070 -0.023 0.000 2.722 486 H HA 0.277 4.832 4.556 -0.000 0.000 0.328 486 H C 0.109 175.432 175.328 -0.007 0.000 1.067 486 H CA 0.310 56.298 56.048 -0.099 0.000 1.447 486 H CB 0.612 30.168 29.762 -0.345 0.000 1.469 486 H HN -0.069 nan 8.280 nan 0.000 0.544 487 R N 2.555 123.083 120.500 0.047 0.000 2.740 487 R HA 0.410 4.749 4.340 -0.001 0.000 0.282 487 R C -0.139 176.133 176.300 -0.047 0.000 0.969 487 R CA -0.963 55.155 56.100 0.030 0.000 0.918 487 R CB 1.647 31.950 30.300 0.005 0.000 1.175 487 R HN 0.665 nan 8.270 nan 0.000 0.464 488 R N 1.152 121.566 120.500 -0.143 0.000 2.438 488 R HA 0.324 4.663 4.340 -0.001 0.000 0.287 488 R C -0.267 175.967 176.300 -0.109 0.000 1.077 488 R CA -0.551 55.394 56.100 -0.259 0.000 1.034 488 R CB 0.516 30.565 30.300 -0.420 0.000 0.993 488 R HN 0.197 nan 8.270 nan 0.000 0.459 489 L N 2.292 123.474 121.223 -0.070 0.000 2.385 489 L HA 0.375 4.714 4.340 -0.001 0.000 0.273 489 L C -1.352 175.574 176.870 0.093 0.000 0.990 489 L CA -0.415 54.460 54.840 0.059 0.000 0.821 489 L CB 1.895 44.049 42.059 0.158 0.000 1.279 489 L HN 0.491 nan 8.230 nan 0.000 0.412 490 D N 5.386 125.886 120.400 0.167 0.000 2.549 490 D HA 0.465 5.104 4.640 -0.001 0.000 0.251 490 D C -1.190 175.380 176.300 0.450 0.000 1.153 490 D CA -0.067 54.094 54.000 0.268 0.000 0.861 490 D CB 1.119 42.082 40.800 0.272 0.000 1.207 490 D HN 0.511 nan 8.370 nan 0.000 0.543 491 I N 4.357 125.221 120.570 0.490 0.000 2.509 491 I HA 0.456 4.626 4.170 -0.001 0.000 0.293 491 I C -0.040 176.349 176.117 0.453 0.000 1.020 491 I CA -1.117 60.483 61.300 0.501 0.000 1.088 491 I CB 2.015 40.340 38.000 0.541 0.000 1.267 491 I HN 0.334 nan 8.210 nan 0.000 0.430 492 I N 3.539 124.245 120.570 0.226 0.000 2.582 492 I HA 0.659 4.828 4.170 -0.001 0.000 0.292 492 I C -1.206 174.950 176.117 0.065 0.000 1.066 492 I CA -0.916 60.452 61.300 0.114 0.000 1.053 492 I CB 2.081 39.898 38.000 -0.304 0.000 1.241 492 I HN 0.136 nan 8.210 nan 0.000 0.421 493 V N 6.431 126.397 119.914 0.086 0.000 2.384 493 V HA 0.591 4.710 4.120 -0.001 0.000 0.287 493 V C 0.121 176.280 176.094 0.108 0.000 1.020 493 V CA -0.505 61.782 62.300 -0.020 0.000 0.850 493 V CB 1.569 33.232 31.823 -0.268 0.000 0.987 493 V HN 0.680 nan 8.190 nan 0.000 0.436 494 V N 3.910 123.867 119.914 0.072 0.000 2.914 494 V HA 0.788 4.907 4.120 -0.001 0.000 0.314 494 V C -2.712 173.289 176.094 -0.154 0.000 1.084 494 V CA -2.663 59.668 62.300 0.053 0.000 0.963 494 V CB 2.353 34.219 31.823 0.071 0.000 1.025 494 V HN 0.653 nan 8.190 nan 0.000 0.432 495 P HA 0.097 nan 4.420 nan 0.000 0.276 495 P C 0.006 177.196 177.300 -0.183 0.000 1.230 495 P CA 0.105 62.827 63.100 -0.629 0.000 0.776 495 P CB 0.750 32.345 31.700 -0.175 0.000 0.888 496 Y N 3.319 123.448 120.300 -0.284 0.000 2.228 496 Y HA -0.287 4.262 4.550 -0.001 0.000 0.285 496 Y C 2.328 178.241 175.900 0.023 0.000 1.178 496 Y CA 2.277 60.310 58.100 -0.112 0.000 1.202 496 Y CB -0.906 37.493 38.460 -0.102 0.000 0.974 496 Y HN 0.314 nan 8.280 nan 0.000 0.527 497 S N -0.183 115.545 115.700 0.047 0.000 2.419 497 S HA -0.200 4.269 4.470 -0.001 0.000 0.235 497 S C 1.241 175.845 174.600 0.008 0.000 1.019 497 S CA 1.714 59.928 58.200 0.023 0.000 0.982 497 S CB -0.268 62.964 63.200 0.052 0.000 0.789 497 S HN 0.640 nan 8.310 nan 0.000 0.490 498 E N -0.236 119.982 120.200 0.030 0.000 2.558 498 E HA 0.192 4.541 4.350 -0.001 0.000 0.205 498 E C 0.729 177.371 176.600 0.069 0.000 1.006 498 E CA -0.359 56.072 56.400 0.052 0.000 0.961 498 E CB -0.010 29.748 29.700 0.095 0.000 1.044 498 E HN 0.348 nan 8.360 nan 0.000 0.465 499 F N 2.831 122.689 119.950 -0.153 0.000 2.065 499 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 499 F C 2.257 178.012 175.800 -0.074 0.000 1.112 499 F CA 1.840 59.748 58.000 -0.153 0.000 1.212 499 F CB -0.537 38.244 39.000 -0.366 0.000 0.975 499 F HN 0.082 nan 8.300 nan 0.000 0.476 500 A N -0.578 122.107 122.820 -0.225 0.000 1.865 500 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 500 A C 2.453 179.955 177.584 -0.137 0.000 1.191 500 A CA 1.968 53.849 52.037 -0.260 0.000 0.623 500 A CB -1.645 17.287 19.000 -0.113 0.000 0.826 500 A HN 0.565 nan 8.150 nan 0.000 0.444 501 C N -1.064 118.201 119.300 -0.059 0.000 2.425 501 C HA 0.113 4.572 4.460 -0.001 0.000 0.277 501 C C 3.303 178.307 174.990 0.023 0.000 1.280 501 C CA 0.642 59.649 59.018 -0.017 0.000 1.744 501 C CB -1.370 26.360 27.740 -0.016 0.000 1.989 501 C HN 0.695 nan 8.230 nan 0.000 0.491 502 A N 0.083 122.911 122.820 0.013 0.000 1.898 502 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 502 A C 2.028 179.693 177.584 0.135 0.000 1.181 502 A CA 1.452 53.539 52.037 0.084 0.000 0.620 502 A CB -0.595 18.444 19.000 0.066 0.000 0.819 502 A HN 0.478 nan 8.150 nan 0.000 0.442 503 L N -0.753 120.457 121.223 -0.022 0.000 2.017 503 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 503 L C 2.268 179.161 176.870 0.037 0.000 1.073 503 L CA 1.935 56.748 54.840 -0.046 0.000 0.745 503 L CB -0.576 41.266 42.059 -0.361 0.000 0.894 503 L HN 0.364 nan 8.230 nan 0.000 0.432 504 L N -1.246 119.997 121.223 0.033 0.000 1.989 504 L HA -0.254 4.085 4.340 -0.001 0.000 0.211 504 L C 2.443 179.393 176.870 0.133 0.000 1.071 504 L CA 2.232 57.122 54.840 0.082 0.000 0.749 504 L CB -1.117 40.983 42.059 0.067 0.000 0.890 504 L HN 0.519 nan 8.230 nan 0.000 0.431 505 Y N -0.495 119.835 120.300 0.050 0.000 2.053 505 Y HA -0.334 4.214 4.550 -0.002 0.000 0.277 505 Y C 2.305 178.318 175.900 0.188 0.000 1.159 505 Y CA 2.096 60.245 58.100 0.081 0.000 1.125 505 Y CB -1.115 37.363 38.460 0.030 0.000 0.969 505 Y HN 0.235 nan 8.280 nan 0.000 0.492 506 F N 0.114 119.819 119.950 -0.408 0.000 2.365 506 F HA -0.191 4.334 4.527 -0.002 0.000 0.300 506 F C 2.004 177.649 175.800 -0.258 0.000 1.090 506 F CA 1.251 58.960 58.000 -0.485 0.000 1.408 506 F CB 0.071 38.988 39.000 -0.138 0.000 1.060 506 F HN 0.137 nan 8.300 nan 0.000 0.534 507 T N -0.431 114.091 114.554 -0.053 0.000 2.937 507 T HA 0.163 4.513 4.350 -0.001 0.000 0.260 507 T C 1.215 175.831 174.700 -0.139 0.000 1.051 507 T CA 0.773 62.812 62.100 -0.100 0.000 1.141 507 T CB -0.567 68.266 68.868 -0.059 0.000 0.879 507 T HN 0.560 nan 8.240 nan 0.000 0.459 508 G N 1.633 110.376 108.800 -0.095 0.000 2.552 508 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.265 508 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.265 508 G C 0.423 175.236 174.900 -0.144 0.000 1.234 508 G CA 0.066 45.140 45.100 -0.043 0.000 0.944 508 G HN 1.023 nan 8.290 nan 0.000 0.568 509 S N 0.143 115.779 115.700 -0.105 0.000 2.617 509 S HA 0.575 5.044 4.470 -0.001 0.000 0.255 509 S C 1.982 176.649 174.600 0.113 0.000 1.318 509 S CA 0.912 59.127 58.200 0.024 0.000 0.978 509 S CB 0.909 64.159 63.200 0.083 0.000 0.961 509 S HN 2.339 nan 8.310 nan 0.000 0.582 510 A N 0.507 123.389 122.820 0.103 0.000 1.865 510 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 510 A C 2.287 179.969 177.584 0.163 0.000 1.191 510 A CA 1.887 53.992 52.037 0.113 0.000 0.623 510 A CB -1.691 17.365 19.000 0.093 0.000 0.826 510 A HN 1.046 nan 8.150 nan 0.000 0.444 511 H N -1.464 117.692 119.070 0.143 0.000 2.387 511 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 511 H C 1.875 177.313 175.328 0.183 0.000 1.090 511 H CA 1.920 58.083 56.048 0.192 0.000 1.332 511 H CB -0.427 29.501 29.762 0.275 0.000 1.386 511 H HN 0.511 nan 8.280 nan 0.000 0.516 512 F N 1.709 121.752 119.950 0.155 0.000 2.102 512 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 512 F C 2.154 177.816 175.800 -0.230 0.000 1.105 512 F CA 1.474 59.299 58.000 -0.291 0.000 1.239 512 F CB -0.275 38.339 39.000 -0.643 0.000 0.991 512 F HN 0.071 nan 8.300 nan 0.000 0.474 513 N N 0.807 119.480 118.700 -0.045 0.000 2.104 513 N HA -0.164 4.575 4.740 -0.001 0.000 0.190 513 N C 1.882 177.290 175.510 -0.169 0.000 1.024 513 N CA 1.580 54.565 53.050 -0.107 0.000 0.853 513 N CB -0.456 38.078 38.487 0.078 0.000 1.008 513 N HN 0.372 nan 8.380 nan 0.000 0.424 514 R N 0.258 120.688 120.500 -0.116 0.000 2.096 514 R HA 0.070 4.409 4.340 -0.001 0.000 0.235 514 R C 2.279 178.473 176.300 -0.177 0.000 1.127 514 R CA 1.216 57.241 56.100 -0.125 0.000 0.968 514 R CB -0.185 30.043 30.300 -0.120 0.000 0.861 514 R HN 0.143 nan 8.270 nan 0.000 0.440 515 S N 1.143 116.709 115.700 -0.223 0.000 2.356 515 S HA -0.177 4.292 4.470 -0.001 0.000 0.223 515 S C 1.885 176.352 174.600 -0.222 0.000 1.032 515 S CA 1.389 59.504 58.200 -0.142 0.000 1.005 515 S CB -0.160 63.091 63.200 0.085 0.000 0.867 515 S HN 0.287 nan 8.310 nan 0.000 0.449 516 M N 1.486 120.823 119.600 -0.439 0.000 2.117 516 M HA -0.105 4.374 4.480 -0.001 0.000 0.262 516 M C 2.090 178.236 176.300 -0.256 0.000 1.065 516 M CA 1.462 56.497 55.300 -0.442 0.000 1.114 516 M CB -0.072 32.113 32.600 -0.692 0.000 1.361 516 M HN 0.097 nan 8.290 nan 0.000 0.408 517 R N -0.035 120.340 120.500 -0.207 0.000 2.092 517 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 517 R C 2.280 178.521 176.300 -0.098 0.000 1.119 517 R CA 1.328 57.351 56.100 -0.128 0.000 0.970 517 R CB -0.614 29.631 30.300 -0.092 0.000 0.864 517 R HN 0.504 nan 8.270 nan 0.000 0.440 518 A N 1.276 124.038 122.820 -0.098 0.000 1.930 518 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 518 A C 2.073 179.619 177.584 -0.063 0.000 1.175 518 A CA 0.966 52.961 52.037 -0.070 0.000 0.627 518 A CB -0.376 18.586 19.000 -0.064 0.000 0.815 518 A HN 0.233 nan 8.150 nan 0.000 0.443 519 L N -0.131 121.047 121.223 -0.076 0.000 2.017 519 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 519 L C 2.671 179.507 176.870 -0.057 0.000 1.073 519 L CA 2.246 57.051 54.840 -0.058 0.000 0.745 519 L CB -0.889 41.129 42.059 -0.068 0.000 0.894 519 L HN 0.331 nan 8.230 nan 0.000 0.432 520 A N -0.384 122.391 122.820 -0.076 0.000 1.917 520 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 520 A C 2.476 180.033 177.584 -0.045 0.000 1.182 520 A CA 2.286 54.285 52.037 -0.062 0.000 0.633 520 A CB -0.756 18.200 19.000 -0.074 0.000 0.819 520 A HN 0.561 nan 8.150 nan 0.000 0.448 521 K N -0.439 119.933 120.400 -0.046 0.000 2.057 521 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 521 K C 2.120 178.700 176.600 -0.032 0.000 1.049 521 K CA 2.068 58.333 56.287 -0.037 0.000 0.931 521 K CB -0.421 32.056 32.500 -0.038 0.000 0.714 521 K HN 0.635 nan 8.250 nan 0.000 0.440 522 T N -1.227 113.308 114.554 -0.032 0.000 2.929 522 T HA -0.095 4.255 4.350 -0.001 0.000 0.271 522 T C 1.310 175.997 174.700 -0.022 0.000 1.085 522 T CA 1.149 63.233 62.100 -0.027 0.000 1.125 522 T CB -0.121 68.733 68.868 -0.023 0.000 0.874 522 T HN 0.239 nan 8.240 nan 0.000 0.494 523 K N 0.809 121.196 120.400 -0.022 0.000 2.446 523 K HA 0.402 4.721 4.320 -0.001 0.000 0.203 523 K C 1.235 177.825 176.600 -0.017 0.000 1.027 523 K CA 0.172 56.449 56.287 -0.017 0.000 1.166 523 K CB 0.094 32.585 32.500 -0.016 0.000 0.869 523 K HN 0.460 nan 8.250 nan 0.000 0.504 524 G N 1.941 110.729 108.800 -0.020 0.000 2.249 524 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.273 524 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.273 524 G C -0.016 174.874 174.900 -0.018 0.000 1.036 524 G CA 0.597 45.686 45.100 -0.018 0.000 0.824 524 G HN 0.223 nan 8.290 nan 0.000 0.504 525 M N -0.824 118.763 119.600 -0.022 0.000 2.796 525 M HA 0.757 5.236 4.480 -0.001 0.000 0.303 525 M C 0.048 176.331 176.300 -0.028 0.000 1.240 525 M CA -0.891 54.396 55.300 -0.023 0.000 0.831 525 M CB 2.501 35.086 32.600 -0.025 0.000 1.750 525 M HN 0.187 nan 8.290 nan 0.000 0.484 526 S N 0.905 116.588 115.700 -0.028 0.000 2.546 526 S HA 0.754 5.223 4.470 -0.001 0.000 0.272 526 S C -2.177 172.402 174.600 -0.035 0.000 1.140 526 S CA -0.674 57.508 58.200 -0.031 0.000 0.920 526 S CB 1.503 64.691 63.200 -0.020 0.000 1.083 526 S HN 0.562 nan 8.310 nan 0.000 0.476 527 L N 4.378 125.573 121.223 -0.047 0.000 2.385 527 L HA 0.906 5.245 4.340 -0.001 0.000 0.273 527 L C -0.375 176.462 176.870 -0.054 0.000 0.990 527 L CA 0.218 55.026 54.840 -0.054 0.000 0.821 527 L CB 1.811 43.819 42.059 -0.084 0.000 1.279 527 L HN 0.805 nan 8.230 nan 0.000 0.412 528 S N 2.452 118.118 115.700 -0.056 0.000 2.806 528 S HA 0.473 4.943 4.470 -0.001 0.000 0.306 528 S C 0.393 174.894 174.600 -0.165 0.000 1.167 528 S CA -0.068 58.068 58.200 -0.106 0.000 0.847 528 S CB 1.102 64.266 63.200 -0.059 0.000 1.216 528 S HN 0.705 nan 8.310 nan 0.000 0.532 529 E N 0.344 120.314 120.200 -0.384 0.000 2.418 529 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 529 E C 0.727 177.128 176.600 -0.332 0.000 1.026 529 E CA 1.000 57.143 56.400 -0.428 0.000 0.862 529 E CB -0.478 28.707 29.700 -0.858 0.000 0.799 529 E HN 0.756 nan 8.360 nan 0.000 0.518 530 H N 1.017 120.029 119.070 -0.096 0.000 2.418 530 H HA 0.468 5.023 4.556 -0.002 0.000 0.300 530 H C 1.048 176.356 175.328 -0.033 0.000 1.041 530 H CA 1.131 57.148 56.048 -0.052 0.000 1.364 530 H CB 0.748 30.481 29.762 -0.047 0.000 1.439 530 H HN 0.333 nan 8.280 nan 0.000 0.540 531 A N 0.267 123.133 122.820 0.076 0.000 2.515 531 A HA 0.407 4.726 4.320 -0.001 0.000 0.292 531 A C -2.005 175.583 177.584 0.006 0.000 1.065 531 A CA -0.688 51.370 52.037 0.036 0.000 0.641 531 A CB 0.687 19.713 19.000 0.043 0.000 1.306 531 A HN 0.075 nan 8.150 nan 0.000 0.441 532 L N 0.900 122.121 121.223 -0.002 0.000 2.305 532 L HA 0.798 5.137 4.340 -0.001 0.000 0.284 532 L C -0.416 176.449 176.870 -0.008 0.000 1.013 532 L CA 0.231 55.062 54.840 -0.016 0.000 0.819 532 L CB 1.519 43.564 42.059 -0.023 0.000 1.227 532 L HN 0.620 nan 8.230 nan 0.000 0.417 533 S N 2.523 118.217 115.700 -0.011 0.000 2.568 533 S HA 0.759 5.229 4.470 -0.001 0.000 0.302 533 S C -0.422 174.172 174.600 -0.010 0.000 1.082 533 S CA -0.543 57.653 58.200 -0.007 0.000 1.009 533 S CB 1.850 65.047 63.200 -0.005 0.000 1.069 533 S HN 0.766 nan 8.310 nan 0.000 0.500 534 T N 0.189 114.739 114.554 -0.006 0.000 2.916 534 T HA 0.601 4.950 4.350 -0.001 0.000 0.292 534 T C -0.030 174.666 174.700 -0.006 0.000 1.064 534 T CA 0.324 62.419 62.100 -0.007 0.000 1.011 534 T CB 0.942 69.808 68.868 -0.004 0.000 1.152 534 T HN 1.583 nan 8.240 nan 0.000 0.510 535 A N 1.186 124.002 122.820 -0.007 0.000 2.925 535 A HA -0.093 4.227 4.320 -0.001 0.000 0.265 535 A C 0.297 177.876 177.584 -0.008 0.000 1.419 535 A CA 0.729 52.762 52.037 -0.007 0.000 0.807 535 A CB -2.645 16.352 19.000 -0.004 0.000 1.043 535 A HN 0.941 nan 8.150 nan 0.000 0.600 536 V N 0.196 120.104 119.914 -0.010 0.000 2.555 536 V HA 0.357 4.476 4.120 -0.001 0.000 0.286 536 V C 0.812 176.899 176.094 -0.011 0.000 1.044 536 V CA 0.103 62.397 62.300 -0.010 0.000 1.026 536 V CB 1.579 33.395 31.823 -0.012 0.000 0.981 536 V HN 0.531 nan 8.190 nan 0.000 0.480 537 V N 6.847 126.755 119.914 -0.010 0.000 2.370 537 V HA 0.496 4.615 4.120 -0.001 0.000 0.279 537 V C 0.238 176.326 176.094 -0.011 0.000 1.029 537 V CA -0.581 61.712 62.300 -0.011 0.000 0.870 537 V CB 1.072 32.889 31.823 -0.010 0.000 0.984 537 V HN 0.826 nan 8.190 nan 0.000 0.451 538 R N 3.088 123.579 120.500 -0.016 0.000 2.740 538 R HA 0.472 4.811 4.340 -0.001 0.000 0.282 538 R C -0.289 175.996 176.300 -0.024 0.000 0.969 538 R CA -0.842 55.249 56.100 -0.014 0.000 0.918 538 R CB 1.899 32.189 30.300 -0.016 0.000 1.175 538 R HN 0.879 nan 8.270 nan 0.000 0.464 539 N N -0.422 118.267 118.700 -0.019 0.000 2.322 539 N HA 0.011 4.750 4.740 -0.001 0.000 0.270 539 N C 0.431 175.877 175.510 -0.107 0.000 1.286 539 N CA -0.315 52.708 53.050 -0.046 0.000 0.948 539 N CB -0.026 38.457 38.487 -0.008 0.000 1.164 539 N HN 0.334 nan 8.380 nan 0.000 0.551 540 T N -1.121 113.299 114.554 -0.224 0.000 3.077 540 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 540 T C 0.235 174.681 174.700 -0.422 0.000 1.146 540 T CA 0.975 62.873 62.100 -0.337 0.000 1.091 540 T CB -0.504 68.107 68.868 -0.428 0.000 0.892 540 T HN 0.452 nan 8.240 nan 0.000 0.533 541 H N -0.443 118.609 119.070 -0.030 0.000 2.542 541 H HA 0.375 4.931 4.556 0.001 0.000 0.283 541 H C 1.887 177.191 175.328 -0.040 0.000 1.059 541 H CA 0.193 56.219 56.048 -0.037 0.000 1.162 541 H CB 0.160 29.904 29.762 -0.030 0.000 1.539 541 H HN 0.439 nan 8.280 nan 0.000 0.543 542 G N 1.072 109.884 108.800 0.020 0.000 2.168 542 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.263 542 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.263 542 G C 0.598 175.509 174.900 0.018 0.000 0.977 542 G CA 0.355 45.457 45.100 0.004 0.000 0.659 542 G HN 0.695 nan 8.290 nan 0.000 0.533 543 A N -0.112 122.734 122.820 0.044 0.000 2.354 543 A HA 0.642 4.961 4.320 -0.001 0.000 0.269 543 A C 0.612 178.208 177.584 0.021 0.000 1.109 543 A CA 0.356 52.417 52.037 0.039 0.000 0.800 543 A CB 0.495 19.532 19.000 0.062 0.000 1.045 543 A HN 0.554 nan 8.150 nan 0.000 0.489 544 K N 1.569 121.977 120.400 0.013 0.000 2.339 544 K HA 0.428 4.747 4.320 -0.001 0.000 0.286 544 K C 0.554 177.158 176.600 0.007 0.000 1.050 544 K CA 0.422 56.713 56.287 0.006 0.000 0.956 544 K CB 0.708 33.210 32.500 0.003 0.000 0.990 544 K HN 0.645 nan 8.250 nan 0.000 0.475 545 V N 2.726 122.642 119.914 0.003 0.000 3.307 545 V HA 0.276 4.395 4.120 -0.001 0.000 0.244 545 V C 0.750 176.844 176.094 -0.000 0.000 1.196 545 V CA 1.057 63.359 62.300 0.003 0.000 1.132 545 V CB 0.614 32.439 31.823 0.002 0.000 0.875 545 V HN 0.723 nan 8.190 nan 0.000 0.468 546 G N 0.271 109.069 108.800 -0.003 0.000 2.544 546 G HA2 0.571 4.530 3.960 -0.001 0.000 0.313 546 G HA3 0.571 4.530 3.960 -0.001 0.000 0.313 546 G C -1.561 173.336 174.900 -0.005 0.000 1.316 546 G CA -0.494 44.604 45.100 -0.004 0.000 0.944 546 G HN 0.049 nan 8.290 nan 0.000 0.489 547 P HA -0.009 nan 4.420 nan 0.000 0.216 547 P C 1.269 178.566 177.300 -0.005 0.000 1.153 547 P CA 1.729 64.826 63.100 -0.005 0.000 0.848 547 P CB 0.332 32.028 31.700 -0.006 0.000 0.787 548 G N 0.237 109.034 108.800 -0.005 0.000 2.615 548 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 548 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 548 G C -0.883 174.015 174.900 -0.003 0.000 1.339 548 G CA -0.542 44.556 45.100 -0.005 0.000 0.884 548 G HN 0.379 nan 8.290 nan 0.000 0.559 549 R N -0.946 119.552 120.500 -0.002 0.000 2.514 549 R HA 0.582 4.921 4.340 -0.001 0.000 0.301 549 R C -0.241 176.059 176.300 0.001 0.000 0.962 549 R CA -0.860 55.240 56.100 0.000 0.000 0.882 549 R CB 2.242 32.543 30.300 0.001 0.000 1.143 549 R HN 0.424 nan 8.270 nan 0.000 0.452 550 V N 4.887 124.803 119.914 0.003 0.000 2.555 550 V HA 0.153 4.272 4.120 -0.001 0.000 0.286 550 V C 0.425 176.524 176.094 0.007 0.000 1.044 550 V CA -0.138 62.165 62.300 0.006 0.000 1.026 550 V CB 0.772 32.601 31.823 0.009 0.000 0.981 550 V HN 0.504 nan 8.190 nan 0.000 0.480 551 L N 6.835 128.062 121.223 0.007 0.000 2.343 551 L HA 0.447 4.787 4.340 -0.001 0.000 0.275 551 L C -2.242 174.635 176.870 0.012 0.000 1.056 551 L CA -1.863 52.982 54.840 0.009 0.000 0.804 551 L CB 1.297 43.360 42.059 0.007 0.000 1.203 551 L HN 0.436 nan 8.230 nan 0.000 0.440 552 P HA 0.078 nan 4.420 nan 0.000 0.271 552 P C -0.607 176.703 177.300 0.017 0.000 1.233 552 P CA -0.097 63.013 63.100 0.017 0.000 0.764 552 P CB 0.460 32.172 31.700 0.019 0.000 0.825 553 T N 0.512 115.074 114.554 0.012 0.000 3.418 553 T HA 0.340 4.690 4.350 -0.001 0.000 0.315 553 T C -2.277 172.424 174.700 0.001 0.000 1.447 553 T CA -1.893 60.214 62.100 0.012 0.000 1.641 553 T CB 0.732 69.605 68.868 0.007 0.000 0.904 553 T HN 0.024 nan 8.240 nan 0.000 0.640 554 P HA -0.009 nan 4.420 nan 0.000 0.218 554 P C 0.860 178.157 177.300 -0.004 0.000 1.149 554 P CA 1.242 64.343 63.100 0.001 0.000 0.817 554 P CB 0.165 31.878 31.700 0.022 0.000 0.785 555 T N -5.441 109.114 114.554 0.002 0.000 2.865 555 T HA 0.323 4.672 4.350 -0.001 0.000 0.294 555 T C 0.834 175.555 174.700 0.036 0.000 1.119 555 T CA -0.818 61.279 62.100 -0.006 0.000 1.007 555 T CB 1.761 70.623 68.868 -0.011 0.000 1.225 555 T HN -0.148 nan 8.240 nan 0.000 0.515 556 E N 0.414 120.655 120.200 0.067 0.000 2.085 556 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 556 E C 1.887 178.753 176.600 0.443 0.000 0.994 556 E CA 1.285 57.836 56.400 0.250 0.000 0.801 556 E CB -0.098 29.826 29.700 0.373 0.000 0.743 556 E HN 0.615 nan 8.360 nan 0.000 0.453 557 K N 0.730 121.276 120.400 0.244 0.000 2.113 557 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 557 K C 1.770 178.523 176.600 0.254 0.000 1.047 557 K CA 1.389 57.800 56.287 0.207 0.000 0.928 557 K CB -0.071 32.321 32.500 -0.180 0.000 0.716 557 K HN 0.158 nan 8.250 nan 0.000 0.446 558 D N 0.531 121.022 120.400 0.151 0.000 2.104 558 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 558 D C 2.035 178.415 176.300 0.133 0.000 0.994 558 D CA 1.191 55.258 54.000 0.112 0.000 0.830 558 D CB -0.194 40.643 40.800 0.061 0.000 0.959 558 D HN -0.038 nan 8.370 nan 0.000 0.452 559 V N 1.009 121.005 119.914 0.136 0.000 2.287 559 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 559 V C 2.287 178.408 176.094 0.045 0.000 1.053 559 V CA 1.511 63.837 62.300 0.043 0.000 1.027 559 V CB -0.704 31.092 31.823 -0.045 0.000 0.646 559 V HN 0.059 nan 8.190 nan 0.000 0.447 560 F N 0.199 120.207 119.950 0.097 0.000 2.069 560 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 560 F C 2.642 178.489 175.800 0.078 0.000 1.113 560 F CA 2.244 60.305 58.000 0.103 0.000 1.214 560 F CB -0.639 38.466 39.000 0.176 0.000 0.978 560 F HN -0.035 nan 8.300 nan 0.000 0.474 561 R N 0.851 121.525 120.500 0.289 0.000 2.094 561 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 561 R C 2.174 178.538 176.300 0.106 0.000 1.137 561 R CA 1.870 58.069 56.100 0.165 0.000 0.943 561 R CB -0.752 29.620 30.300 0.121 0.000 0.850 561 R HN 0.311 nan 8.270 nan 0.000 0.433 562 L N 0.618 121.890 121.223 0.082 0.000 2.187 562 L HA -0.173 4.166 4.340 -0.001 0.000 0.213 562 L C 1.983 178.872 176.870 0.032 0.000 1.100 562 L CA 0.905 55.773 54.840 0.045 0.000 0.765 562 L CB -0.179 41.897 42.059 0.028 0.000 0.904 562 L HN 0.328 nan 8.230 nan 0.000 0.437 563 L N -0.484 120.760 121.223 0.035 0.000 2.592 563 L HA 0.190 4.529 4.340 -0.001 0.000 0.227 563 L C 1.248 178.144 176.870 0.043 0.000 1.127 563 L CA 0.229 55.076 54.840 0.012 0.000 0.884 563 L CB -0.262 41.774 42.059 -0.039 0.000 1.065 563 L HN 0.423 nan 8.230 nan 0.000 0.457 564 G N 1.229 110.071 108.800 0.070 0.000 2.246 564 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.273 564 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.273 564 G C -0.165 174.799 174.900 0.106 0.000 1.055 564 G CA 0.127 45.273 45.100 0.077 0.000 0.851 564 G HN 0.272 nan 8.290 nan 0.000 0.500 565 L N 0.487 121.807 121.223 0.163 0.000 2.354 565 L HA 0.606 4.945 4.340 -0.001 0.000 0.269 565 L C -1.793 175.241 176.870 0.273 0.000 1.005 565 L CA -2.514 52.462 54.840 0.227 0.000 0.819 565 L CB 2.461 44.693 42.059 0.289 0.000 1.311 565 L HN -0.037 nan 8.230 nan 0.000 0.423 566 P HA 0.034 nan 4.420 nan 0.000 0.279 566 P C -1.073 176.249 177.300 0.036 0.000 1.239 566 P CA -0.268 62.911 63.100 0.132 0.000 0.789 566 P CB 0.679 32.437 31.700 0.096 0.000 0.933 567 Y N 3.705 123.851 120.300 -0.257 0.000 2.578 567 Y HA 0.069 4.618 4.550 -0.001 0.000 0.339 567 Y C 0.473 176.010 175.900 -0.605 0.000 1.231 567 Y CA 0.439 58.072 58.100 -0.778 0.000 1.461 567 Y CB 0.631 38.785 38.460 -0.508 0.000 1.323 567 Y HN 0.304 nan 8.280 nan 0.000 0.590 568 R N 4.574 124.010 120.500 -1.773 0.000 2.532 568 R HA 0.234 4.573 4.340 -0.001 0.000 0.297 568 R C -0.898 174.715 176.300 -1.144 0.000 0.984 568 R CA -1.081 54.458 56.100 -0.934 0.000 0.884 568 R CB 1.571 31.665 30.300 -0.344 0.000 1.182 568 R HN 0.614 nan 8.270 nan 0.000 0.442 569 E N 2.866 122.721 120.200 -0.575 0.000 2.418 569 E HA 0.003 4.352 4.350 -0.001 0.000 0.261 569 E C -1.646 174.782 176.600 -0.287 0.000 1.070 569 E CA -1.769 54.454 56.400 -0.295 0.000 0.931 569 E CB 0.430 30.079 29.700 -0.085 0.000 0.954 569 E HN 0.295 nan 8.360 nan 0.000 0.439 570 P HA -0.222 nan 4.420 nan 0.000 0.216 570 P C 1.001 178.182 177.300 -0.198 0.000 1.154 570 P CA 2.379 65.357 63.100 -0.203 0.000 0.865 570 P CB 0.109 31.742 31.700 -0.111 0.000 0.789 571 A N -0.340 122.403 122.820 -0.129 0.000 2.125 571 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 571 A C 1.753 179.299 177.584 -0.064 0.000 1.156 571 A CA 1.427 53.411 52.037 -0.088 0.000 0.671 571 A CB -1.022 17.942 19.000 -0.059 0.000 0.794 571 A HN 0.283 nan 8.150 nan 0.000 0.459 572 E N -0.912 119.228 120.200 -0.099 0.000 2.465 572 E HA 0.055 4.404 4.350 -0.001 0.000 0.191 572 E C 0.844 177.437 176.600 -0.011 0.000 1.053 572 E CA -0.073 56.320 56.400 -0.012 0.000 0.869 572 E CB 0.173 29.855 29.700 -0.030 0.000 0.977 572 E HN 0.570 nan 8.360 nan 0.000 0.483 573 R N 0.468 120.798 120.500 -0.284 0.000 2.509 573 R HA 0.062 4.402 4.340 -0.001 0.000 0.300 573 R C 0.163 176.253 176.300 -0.350 0.000 0.985 573 R CA -0.108 55.526 56.100 -0.775 0.000 1.092 573 R CB 0.359 29.816 30.300 -1.405 0.000 1.237 573 R HN -0.083 nan 8.270 nan 0.000 0.546 574 D N 0.815 121.229 120.400 0.023 0.000 2.767 574 D HA -0.029 4.611 4.640 -0.001 0.000 0.231 574 D C -0.421 176.078 176.300 0.333 0.000 1.105 574 D CA 0.044 54.110 54.000 0.110 0.000 1.024 574 D CB -0.022 40.812 40.800 0.057 0.000 1.123 574 D HN 0.029 nan 8.370 nan 0.000 0.470 575 W N 0.000 121.312 121.300 0.020 0.000 2.388 575 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 575 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 575 W CB 0.000 29.501 29.460 0.069 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535