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 3mgi_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 VKGXXXXXET KYLGVCRLPG PGRRHRRLDI IVVPYSEFAC DATA SEQUENCE ALLYFTGSAH FNRSMRALAK TKGMSLSEHA LSTAVVRNTH GCKVGPGRVL 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 0.000 175.258 175.328 -0.117 0.000 0.993 252 H CA 0.000 55.999 56.048 -0.081 0.000 1.023 252 H CB 0.000 29.710 29.762 -0.086 0.000 1.292 253 N N 1.692 120.344 118.700 -0.080 0.000 2.406 253 N HA 0.488 5.231 4.740 0.004 0.000 0.251 253 N C 0.786 176.262 175.510 -0.057 0.000 1.069 253 N CA 0.250 53.258 53.050 -0.070 0.000 0.947 253 N CB 1.435 39.898 38.487 -0.039 0.000 1.111 253 N HN 0.633 nan 8.380 nan 0.000 0.497 254 L N -1.827 119.341 121.223 -0.093 0.000 5.022 254 L HA 0.217 4.560 4.340 0.004 0.000 0.506 254 L C -0.077 176.786 176.870 -0.011 0.000 0.878 254 L CA -0.083 54.720 54.840 -0.062 0.000 1.998 254 L CB -0.486 41.514 42.059 -0.098 0.000 1.806 254 L HN 0.401 nan 8.230 nan 0.000 0.606 255 H N 2.602 121.685 119.070 0.022 0.000 4.635 255 H HA 0.286 4.844 4.556 0.004 0.000 0.197 255 H C 1.753 177.095 175.328 0.022 0.000 1.041 255 H CA 0.994 57.054 56.048 0.021 0.000 1.280 255 H CB 0.007 29.780 29.762 0.018 0.000 1.415 255 H HN 0.568 nan 8.280 nan 0.000 0.875 256 I N -3.069 117.586 120.570 0.141 0.000 3.941 256 I HA 0.040 4.212 4.170 0.004 0.000 0.321 256 I C 2.177 178.355 176.117 0.102 0.000 1.284 256 I CA 0.760 62.119 61.300 0.097 0.000 1.226 256 I CB -0.592 37.447 38.000 0.064 0.000 1.045 256 I HN 0.392 nan 8.210 nan 0.000 0.420 257 T N -0.989 113.639 114.554 0.124 0.000 2.821 257 T HA -0.072 4.280 4.350 0.004 0.000 0.267 257 T C 2.081 176.855 174.700 0.124 0.000 1.046 257 T CA 1.933 64.102 62.100 0.115 0.000 1.139 257 T CB -1.048 67.878 68.868 0.096 0.000 0.871 257 T HN 0.854 nan 8.240 nan 0.000 0.454 258 E N 1.969 122.261 120.200 0.153 0.000 2.097 258 E HA -0.164 4.188 4.350 0.004 0.000 0.196 258 E C 2.338 178.966 176.600 0.047 0.000 1.000 258 E CA 2.546 58.993 56.400 0.078 0.000 0.804 258 E CB -1.529 28.161 29.700 -0.015 0.000 0.740 258 E HN 0.955 nan 8.360 nan 0.000 0.454 259 K N 0.214 120.646 120.400 0.053 0.000 2.217 259 K HA 0.327 4.650 4.320 0.004 0.000 0.202 259 K C 2.310 178.949 176.600 0.065 0.000 1.051 259 K CA 1.082 57.395 56.287 0.044 0.000 0.952 259 K CB -0.440 32.088 32.500 0.046 0.000 0.736 259 K HN 0.465 nan 8.250 nan 0.000 0.453 260 L N -0.226 121.057 121.223 0.101 0.000 2.131 260 L HA -0.020 4.322 4.340 0.004 0.000 0.206 260 L C 2.731 179.671 176.870 0.117 0.000 1.087 260 L CA 1.016 55.952 54.840 0.160 0.000 0.767 260 L CB -0.177 42.008 42.059 0.211 0.000 0.917 260 L HN 0.398 nan 8.230 nan 0.000 0.441 261 E N 0.422 120.675 120.200 0.088 0.000 2.070 261 E HA -0.220 4.132 4.350 0.004 0.000 0.197 261 E C 2.139 178.749 176.600 0.016 0.000 1.004 261 E CA 1.788 58.225 56.400 0.061 0.000 0.805 261 E CB -0.124 29.610 29.700 0.057 0.000 0.744 261 E HN 0.192 nan 8.360 nan 0.000 0.451 262 V N 0.657 120.571 119.914 -0.000 0.000 2.282 262 V HA -0.301 3.822 4.120 0.004 0.000 0.249 262 V C 2.441 178.479 176.094 -0.094 0.000 1.057 262 V CA 1.900 64.176 62.300 -0.039 0.000 1.032 262 V CB -0.593 31.208 31.823 -0.037 0.000 0.645 262 V HN 0.333 nan 8.190 nan 0.000 0.447 263 L N -0.169 120.990 121.223 -0.107 0.000 1.989 263 L HA -0.214 4.128 4.340 0.004 0.000 0.211 263 L C 2.769 179.464 176.870 -0.293 0.000 1.071 263 L CA 1.869 56.566 54.840 -0.239 0.000 0.749 263 L CB -0.773 41.174 42.059 -0.187 0.000 0.890 263 L HN 0.398 nan 8.230 nan 0.000 0.431 264 A N -0.205 122.472 122.820 -0.239 0.000 1.908 264 A HA -0.297 4.025 4.320 0.004 0.000 0.218 264 A C 2.326 179.890 177.584 -0.033 0.000 1.181 264 A CA 2.185 54.141 52.037 -0.136 0.000 0.627 264 A CB -0.500 18.520 19.000 0.034 0.000 0.818 264 A HN 0.351 nan 8.150 nan 0.000 0.445 265 K N -0.546 119.828 120.400 -0.044 0.000 2.148 265 K HA -0.025 4.297 4.320 0.004 0.000 0.204 265 K C 2.068 178.627 176.600 -0.068 0.000 1.050 265 K CA 1.070 57.337 56.287 -0.033 0.000 0.942 265 K CB -0.269 32.215 32.500 -0.025 0.000 0.724 265 K HN 0.406 nan 8.250 nan 0.000 0.446 266 A N 0.002 122.739 122.820 -0.139 0.000 1.897 266 A HA -0.121 4.201 4.320 0.004 0.000 0.215 266 A C 1.784 179.253 177.584 -0.191 0.000 1.181 266 A CA 1.060 52.976 52.037 -0.201 0.000 0.620 266 A CB -0.766 18.050 19.000 -0.306 0.000 0.821 266 A HN 0.356 nan 8.150 nan 0.000 0.443 267 Y N 0.225 120.438 120.300 -0.146 0.000 2.256 267 Y HA -0.159 4.392 4.550 0.001 0.000 0.288 267 Y C 3.132 178.974 175.900 -0.096 0.000 1.155 267 Y CA 1.211 59.236 58.100 -0.125 0.000 1.203 267 Y CB -0.560 37.801 38.460 -0.166 0.000 0.980 267 Y HN 0.368 nan 8.280 nan 0.000 0.530 268 S N -0.356 115.378 115.700 0.056 0.000 2.338 268 S HA -0.148 4.325 4.470 0.004 0.000 0.218 268 S C 2.322 176.908 174.600 -0.024 0.000 1.032 268 S CA 1.497 59.701 58.200 0.005 0.000 0.999 268 S CB -0.906 62.294 63.200 -0.000 0.000 0.905 268 S HN 0.320 nan 8.310 nan 0.000 0.439 269 V N 0.333 120.227 119.914 -0.032 0.000 2.490 269 V HA -0.111 4.011 4.120 0.004 0.000 0.250 269 V C 2.005 178.073 176.094 -0.045 0.000 1.061 269 V CA 1.998 64.276 62.300 -0.037 0.000 1.064 269 V CB -1.156 30.642 31.823 -0.042 0.000 0.670 269 V HN 0.528 nan 8.190 nan 0.000 0.461 270 Q N 0.701 120.472 119.800 -0.048 0.000 2.472 270 Q HA 0.245 4.587 4.340 0.004 0.000 0.208 270 Q C 1.833 177.818 176.000 -0.025 0.000 0.958 270 Q CA 0.786 56.562 55.803 -0.045 0.000 0.932 270 Q CB 0.255 28.963 28.738 -0.049 0.000 1.007 270 Q HN 0.974 nan 8.270 nan 0.000 0.508 271 G N 1.114 109.896 108.800 -0.030 0.000 2.179 271 G HA2 -0.213 3.749 3.960 0.004 0.000 0.220 271 G HA3 -0.213 3.749 3.960 0.004 0.000 0.220 271 G C 0.004 174.867 174.900 -0.061 0.000 0.990 271 G CA 0.040 45.107 45.100 -0.054 0.000 0.646 271 G HN 0.338 nan 8.290 nan 0.000 0.517 272 D N 1.215 121.612 120.400 -0.004 0.000 2.597 272 D HA 0.192 4.835 4.640 0.004 0.000 0.228 272 D C 1.634 177.887 176.300 -0.078 0.000 1.120 272 D CA 0.201 54.200 54.000 -0.001 0.000 1.083 272 D CB 0.033 40.896 40.800 0.106 0.000 1.116 272 D HN 0.532 nan 8.370 nan 0.000 0.487 273 K N 1.291 121.551 120.400 -0.234 0.000 2.034 273 K HA -0.208 4.114 4.320 0.004 0.000 0.214 273 K C 1.516 177.917 176.600 -0.332 0.000 1.051 273 K CA 1.607 57.636 56.287 -0.429 0.000 0.931 273 K CB -0.057 31.939 32.500 -0.840 0.000 0.715 273 K HN 0.404 nan 8.250 nan 0.000 0.446 274 W N 0.260 121.563 121.300 0.005 0.000 2.409 274 W HA 0.025 4.688 4.660 0.006 0.000 0.299 274 W C 2.507 179.023 176.519 -0.006 0.000 1.203 274 W CA 0.249 57.596 57.345 0.003 0.000 1.298 274 W CB -0.115 29.341 29.460 -0.006 0.000 1.127 274 W HN 0.132 nan 8.180 nan 0.000 0.528 275 R N 0.940 121.527 120.500 0.145 0.000 2.120 275 R HA -0.148 4.194 4.340 0.004 0.000 0.234 275 R C 2.180 178.532 176.300 0.087 0.000 1.123 275 R CA 1.590 57.697 56.100 0.011 0.000 0.975 275 R CB -0.425 29.708 30.300 -0.277 0.000 0.866 275 R HN 0.151 nan 8.270 nan 0.000 0.446 276 A N 0.679 123.539 122.820 0.066 0.000 1.968 276 A HA -0.120 4.202 4.320 0.004 0.000 0.217 276 A C 1.949 179.645 177.584 0.185 0.000 1.169 276 A CA 0.817 52.926 52.037 0.120 0.000 0.638 276 A CB -0.391 18.648 19.000 0.065 0.000 0.812 276 A HN 0.352 nan 8.150 nan 0.000 0.446 277 L N 0.110 121.444 121.223 0.185 0.000 1.994 277 L HA -0.011 4.332 4.340 0.004 0.000 0.208 277 L C 2.494 179.480 176.870 0.194 0.000 1.071 277 L CA 2.266 57.241 54.840 0.224 0.000 0.745 277 L CB -1.116 41.138 42.059 0.324 0.000 0.892 277 L HN 0.325 nan 8.230 nan 0.000 0.431 278 G N -1.390 107.510 108.800 0.167 0.000 2.574 278 G HA2 -0.388 3.574 3.960 0.004 0.000 0.220 278 G HA3 -0.388 3.574 3.960 0.004 0.000 0.220 278 G C 1.452 176.365 174.900 0.023 0.000 1.173 278 G CA 1.478 46.614 45.100 0.059 0.000 0.772 278 G HN 0.470 nan 8.290 nan 0.000 0.585 279 Y N 1.258 121.568 120.300 0.016 0.000 2.097 279 Y HA -0.032 4.521 4.550 0.005 0.000 0.282 279 Y C 3.257 179.172 175.900 0.025 0.000 1.152 279 Y CA 1.216 59.331 58.100 0.025 0.000 1.136 279 Y CB -0.650 37.847 38.460 0.061 0.000 0.975 279 Y HN 0.277 nan 8.280 nan 0.000 0.498 280 A N 0.279 123.223 122.820 0.206 0.000 1.917 280 A HA -0.245 4.078 4.320 0.004 0.000 0.219 280 A C 2.279 179.878 177.584 0.025 0.000 1.182 280 A CA 1.923 54.029 52.037 0.115 0.000 0.633 280 A CB -0.460 18.632 19.000 0.154 0.000 0.819 280 A HN 0.249 nan 8.150 nan 0.000 0.448 281 K N -0.298 120.120 120.400 0.030 0.000 1.985 281 K HA -0.086 4.237 4.320 0.004 0.000 0.210 281 K C 2.366 178.931 176.600 -0.058 0.000 1.047 281 K CA 1.488 57.764 56.287 -0.020 0.000 0.932 281 K CB -0.993 31.505 32.500 -0.003 0.000 0.716 281 K HN 0.460 nan 8.250 nan 0.000 0.439 282 A N 1.583 124.363 122.820 -0.067 0.000 1.877 282 A HA -0.115 4.207 4.320 0.004 0.000 0.216 282 A C 2.306 179.851 177.584 -0.066 0.000 1.186 282 A CA 1.355 53.332 52.037 -0.100 0.000 0.620 282 A CB -0.695 18.215 19.000 -0.150 0.000 0.822 282 A HN 0.244 nan 8.150 nan 0.000 0.443 283 I N -0.034 120.529 120.570 -0.011 0.000 2.530 283 I HA -0.255 3.917 4.170 0.004 0.000 0.257 283 I C 2.316 178.424 176.117 -0.016 0.000 1.179 283 I CA 1.615 62.925 61.300 0.017 0.000 1.440 283 I CB -0.404 37.641 38.000 0.075 0.000 1.087 283 I HN 0.477 nan 8.210 nan 0.000 0.440 284 N N 1.035 119.707 118.700 -0.047 0.000 2.220 284 N HA -0.057 4.685 4.740 0.004 0.000 0.182 284 N C 1.920 177.380 175.510 -0.084 0.000 1.023 284 N CA 1.376 54.382 53.050 -0.073 0.000 0.856 284 N CB -0.098 38.321 38.487 -0.114 0.000 0.997 284 N HN 0.223 nan 8.380 nan 0.000 0.429 285 A N 1.141 123.901 122.820 -0.100 0.000 1.884 285 A HA -0.153 4.170 4.320 0.004 0.000 0.219 285 A C 2.224 179.754 177.584 -0.090 0.000 1.197 285 A CA 1.504 53.472 52.037 -0.115 0.000 0.637 285 A CB -1.178 17.732 19.000 -0.149 0.000 0.827 285 A HN 0.398 nan 8.150 nan 0.000 0.450 286 L N -1.141 120.027 121.223 -0.091 0.000 2.191 286 L HA -0.187 4.155 4.340 0.004 0.000 0.212 286 L C 2.324 179.192 176.870 -0.003 0.000 1.103 286 L CA 1.604 56.409 54.840 -0.059 0.000 0.769 286 L CB -0.461 41.564 42.059 -0.057 0.000 0.908 286 L HN 0.402 nan 8.230 nan 0.000 0.438 287 K N -0.660 119.725 120.400 -0.024 0.000 2.365 287 K HA 0.032 4.355 4.320 0.004 0.000 0.197 287 K C 1.742 178.331 176.600 -0.019 0.000 1.042 287 K CA 0.540 56.809 56.287 -0.030 0.000 0.987 287 K CB 0.199 32.677 32.500 -0.036 0.000 0.779 287 K HN 0.126 nan 8.250 nan 0.000 0.484 288 S N 0.373 116.069 115.700 -0.006 0.000 2.556 288 S HA 0.113 4.585 4.470 0.004 0.000 0.216 288 S C -0.229 174.414 174.600 0.071 0.000 0.970 288 S CA -0.362 57.839 58.200 0.001 0.000 0.912 288 S CB 0.015 63.188 63.200 -0.044 0.000 0.790 288 S HN 0.126 nan 8.310 nan 0.000 0.504 289 F N 3.857 123.724 119.950 -0.138 0.000 2.390 289 F HA 0.294 4.823 4.527 0.005 0.000 0.361 289 F C 1.417 177.071 175.800 -0.243 0.000 1.124 289 F CA -1.941 55.917 58.000 -0.237 0.000 1.149 289 F CB 0.172 39.021 39.000 -0.251 0.000 1.160 289 F HN 0.251 nan 8.300 nan 0.000 0.501 290 H N 2.605 121.451 119.070 -0.372 0.000 2.265 290 H HA -0.188 4.370 4.556 0.004 0.000 0.293 290 H C 0.745 175.868 175.328 -0.341 0.000 1.089 290 H CA 1.741 57.597 56.048 -0.320 0.000 1.244 290 H CB -0.335 29.238 29.762 -0.316 0.000 1.355 290 H HN 0.414 nan 8.280 nan 0.000 0.485 291 K N 2.304 122.235 120.400 -0.781 0.000 2.227 291 K HA 0.213 4.535 4.320 0.004 0.000 0.280 291 K C -2.627 173.844 176.600 -0.215 0.000 1.041 291 K CA -2.301 53.782 56.287 -0.341 0.000 0.905 291 K CB 0.802 33.167 32.500 -0.225 0.000 1.068 291 K HN 0.099 nan 8.250 nan 0.000 0.470 292 P HA -0.123 nan 4.420 nan 0.000 0.261 292 P C -0.726 176.644 177.300 0.116 0.000 1.173 292 P CA -0.133 62.997 63.100 0.050 0.000 0.760 292 P CB 0.438 32.155 31.700 0.029 0.000 0.783 293 V N 4.373 124.378 119.914 0.153 0.000 2.485 293 V HA -0.038 4.084 4.120 0.004 0.000 0.287 293 V C 1.497 177.638 176.094 0.078 0.000 1.022 293 V CA 1.145 63.523 62.300 0.130 0.000 1.067 293 V CB 0.179 32.016 31.823 0.022 0.000 0.967 293 V HN 0.673 nan 8.190 nan 0.000 0.479 294 T N 2.987 117.590 114.554 0.083 0.000 2.988 294 T HA 0.215 4.567 4.350 0.004 0.000 0.240 294 T C 0.926 175.661 174.700 0.059 0.000 1.014 294 T CA 0.964 63.102 62.100 0.064 0.000 1.155 294 T CB 0.172 69.079 68.868 0.064 0.000 0.872 294 T HN 0.826 nan 8.240 nan 0.000 0.440 295 S N -0.532 115.205 115.700 0.061 0.000 2.621 295 S HA 0.589 5.062 4.470 0.004 0.000 0.302 295 S C 0.562 175.213 174.600 0.085 0.000 1.093 295 S CA -0.805 57.443 58.200 0.079 0.000 1.017 295 S CB 0.492 63.741 63.200 0.081 0.000 1.077 295 S HN 0.363 nan 8.310 nan 0.000 0.517 296 Y N 0.840 121.134 120.300 -0.011 0.000 2.165 296 Y HA -0.106 4.447 4.550 0.004 0.000 0.286 296 Y C 2.790 178.670 175.900 -0.033 0.000 1.155 296 Y CA 3.186 61.273 58.100 -0.023 0.000 1.164 296 Y CB -0.544 37.906 38.460 -0.017 0.000 0.978 296 Y HN 0.729 nan 8.280 nan 0.000 0.513 297 Q N 0.960 120.877 119.800 0.195 0.000 2.167 297 Q HA -0.210 4.133 4.340 0.004 0.000 0.202 297 Q C 2.103 178.073 176.000 -0.049 0.000 0.970 297 Q CA 1.711 57.560 55.803 0.077 0.000 0.855 297 Q CB -0.957 27.858 28.738 0.128 0.000 0.911 297 Q HN 0.801 nan 8.270 nan 0.000 0.438 298 E N -0.563 119.619 120.200 -0.031 0.000 2.204 298 E HA -0.028 4.324 4.350 0.004 0.000 0.194 298 E C 2.114 178.599 176.600 -0.192 0.000 0.989 298 E CA 0.832 57.199 56.400 -0.055 0.000 0.824 298 E CB -0.189 29.525 29.700 0.022 0.000 0.756 298 E HN 0.667 nan 8.360 nan 0.000 0.477 299 A N 0.511 123.190 122.820 -0.234 0.000 1.841 299 A HA -0.188 4.135 4.320 0.004 0.000 0.214 299 A C 2.465 179.850 177.584 -0.332 0.000 1.195 299 A CA 1.338 53.183 52.037 -0.319 0.000 0.611 299 A CB -0.999 17.802 19.000 -0.332 0.000 0.835 299 A HN 0.533 nan 8.150 nan 0.000 0.443 300 C N 0.601 119.688 119.300 -0.355 0.000 2.403 300 C HA -0.128 4.334 4.460 0.004 0.000 0.282 300 C C 3.326 178.199 174.990 -0.196 0.000 1.297 300 C CA 1.456 60.307 59.018 -0.279 0.000 1.785 300 C CB -1.617 25.967 27.740 -0.260 0.000 1.963 300 C HN 0.794 nan 8.230 nan 0.000 0.507 301 S N 0.788 116.379 115.700 -0.181 0.000 2.419 301 S HA -0.055 4.417 4.470 0.004 0.000 0.233 301 S C 0.627 175.132 174.600 -0.158 0.000 1.016 301 S CA 0.899 59.022 58.200 -0.129 0.000 0.974 301 S CB -0.755 62.395 63.200 -0.083 0.000 0.786 301 S HN 0.462 nan 8.310 nan 0.000 0.492 302 I N 2.751 123.168 120.570 -0.255 0.000 2.395 302 I HA 0.429 4.601 4.170 0.004 0.000 0.289 302 I C -2.532 173.468 176.117 -0.195 0.000 1.023 302 I CA -2.724 58.411 61.300 -0.276 0.000 1.350 302 I CB 0.036 37.757 38.000 -0.465 0.000 1.409 302 I HN 0.192 nan 8.210 nan 0.000 0.507 303 P HA 0.338 nan 4.420 nan 0.000 0.266 303 P C 0.980 178.205 177.300 -0.125 0.000 1.215 303 P CA 0.983 64.015 63.100 -0.113 0.000 0.763 303 P CB 0.587 32.236 31.700 -0.085 0.000 0.806 304 G N 1.617 110.346 108.800 -0.117 0.000 2.218 304 G HA2 -0.185 3.777 3.960 0.004 0.000 0.216 304 G HA3 -0.185 3.777 3.960 0.004 0.000 0.216 304 G C -0.052 174.760 174.900 -0.147 0.000 0.994 304 G CA -0.227 44.803 45.100 -0.116 0.000 0.637 304 G HN 0.481 nan 8.290 nan 0.000 0.505 305 I N 1.439 121.905 120.570 -0.172 0.000 2.389 305 I HA 0.817 4.990 4.170 0.004 0.000 0.288 305 I C 1.012 177.013 176.117 -0.193 0.000 0.999 305 I CA -0.390 60.790 61.300 -0.200 0.000 1.129 305 I CB 0.735 38.592 38.000 -0.238 0.000 1.288 305 I HN 0.701 nan 8.210 nan 0.000 0.444 306 G N 2.466 111.157 108.800 -0.182 0.000 2.971 306 G HA2 0.618 4.580 3.960 0.004 0.000 0.235 306 G HA3 0.618 4.580 3.960 0.004 0.000 0.235 306 G C 1.078 175.872 174.900 -0.178 0.000 1.351 306 G CA 0.240 45.245 45.100 -0.158 0.000 1.039 306 G HN 0.861 nan 8.290 nan 0.000 0.563 307 K N -0.519 119.815 120.400 -0.109 0.000 2.001 307 K HA -0.040 4.282 4.320 0.004 0.000 0.208 307 K C 2.384 178.972 176.600 -0.020 0.000 1.048 307 K CA 1.741 58.002 56.287 -0.044 0.000 0.932 307 K CB -0.801 31.740 32.500 0.069 0.000 0.715 307 K HN 0.361 nan 8.250 nan 0.000 0.437 308 R N -0.538 119.942 120.500 -0.033 0.000 2.096 308 R HA -0.104 4.239 4.340 0.004 0.000 0.240 308 R C 2.354 178.619 176.300 -0.058 0.000 1.139 308 R CA 1.914 57.997 56.100 -0.028 0.000 0.952 308 R CB -0.761 29.509 30.300 -0.049 0.000 0.854 308 R HN 0.535 nan 8.270 nan 0.000 0.436 309 M N 0.453 119.975 119.600 -0.131 0.000 2.132 309 M HA 0.017 4.500 4.480 0.004 0.000 0.263 309 M C 2.121 178.347 176.300 -0.124 0.000 1.065 309 M CA 1.579 56.781 55.300 -0.165 0.000 1.122 309 M CB -0.514 31.946 32.600 -0.234 0.000 1.365 309 M HN 0.170 nan 8.290 nan 0.000 0.411 310 A N -0.125 122.592 122.820 -0.171 0.000 1.865 310 A HA -0.249 4.073 4.320 0.004 0.000 0.217 310 A C 1.997 179.564 177.584 -0.028 0.000 1.191 310 A CA 2.231 54.132 52.037 -0.226 0.000 0.623 310 A CB -1.042 17.592 19.000 -0.611 0.000 0.826 310 A HN 0.643 nan 8.150 nan 0.000 0.444 311 E N -0.145 120.106 120.200 0.085 0.000 2.097 311 E HA -0.243 4.110 4.350 0.004 0.000 0.196 311 E C 2.081 178.736 176.600 0.091 0.000 1.000 311 E CA 1.675 58.168 56.400 0.156 0.000 0.804 311 E CB -0.196 29.586 29.700 0.136 0.000 0.740 311 E HN 0.626 nan 8.360 nan 0.000 0.454 312 K N 0.273 120.707 120.400 0.056 0.000 2.062 312 K HA -0.063 4.259 4.320 0.004 0.000 0.205 312 K C 2.237 178.867 176.600 0.050 0.000 1.051 312 K CA 1.201 57.525 56.287 0.062 0.000 0.941 312 K CB -0.071 32.475 32.500 0.076 0.000 0.719 312 K HN 0.055 nan 8.250 nan 0.000 0.440 313 I N 0.839 121.422 120.570 0.021 0.000 2.454 313 I HA -0.177 3.995 4.170 0.004 0.000 0.254 313 I C 2.498 178.636 176.117 0.035 0.000 1.156 313 I CA 0.755 62.062 61.300 0.013 0.000 1.433 313 I CB -1.062 36.917 38.000 -0.035 0.000 1.082 313 I HN 0.123 nan 8.210 nan 0.000 0.432 314 I N -0.045 120.560 120.570 0.059 0.000 2.333 314 I HA -0.160 4.013 4.170 0.004 0.000 0.246 314 I C 2.639 178.794 176.117 0.062 0.000 1.106 314 I CA 1.433 62.780 61.300 0.079 0.000 1.411 314 I CB -1.034 37.044 38.000 0.131 0.000 1.082 314 I HN 0.560 nan 8.210 nan 0.000 0.420 315 E N 0.599 120.836 120.200 0.061 0.000 2.204 315 E HA -0.196 4.157 4.350 0.004 0.000 0.195 315 E C 2.267 178.895 176.600 0.046 0.000 0.990 315 E CA 1.638 58.070 56.400 0.052 0.000 0.821 315 E CB -0.033 29.701 29.700 0.056 0.000 0.750 315 E HN 0.521 nan 8.360 nan 0.000 0.477 316 I N 0.593 121.192 120.570 0.048 0.000 2.617 316 I HA -0.104 4.068 4.170 0.004 0.000 0.256 316 I C 2.279 178.420 176.117 0.040 0.000 1.167 316 I CA 0.453 61.779 61.300 0.044 0.000 1.469 316 I CB -0.711 37.318 38.000 0.048 0.000 1.098 316 I HN 0.287 nan 8.210 nan 0.000 0.436 317 L N 0.533 121.781 121.223 0.042 0.000 2.049 317 L HA -0.060 4.283 4.340 0.004 0.000 0.203 317 L C 3.182 180.073 176.870 0.035 0.000 1.074 317 L CA 1.938 56.802 54.840 0.039 0.000 0.749 317 L CB -1.038 41.046 42.059 0.042 0.000 0.907 317 L HN 0.429 nan 8.230 nan 0.000 0.439 318 E N -0.142 120.079 120.200 0.035 0.000 2.046 318 E HA -0.139 4.213 4.350 0.004 0.000 0.190 318 E C 2.167 178.782 176.600 0.026 0.000 0.982 318 E CA 1.649 58.066 56.400 0.029 0.000 0.800 318 E CB -0.929 28.789 29.700 0.029 0.000 0.756 318 E HN 0.622 nan 8.360 nan 0.000 0.449 319 S N -1.264 114.453 115.700 0.028 0.000 2.503 319 S HA 0.433 4.906 4.470 0.004 0.000 0.217 319 S C 2.244 176.858 174.600 0.023 0.000 0.999 319 S CA 1.165 59.380 58.200 0.025 0.000 0.914 319 S CB 0.024 63.240 63.200 0.028 0.000 0.782 319 S HN 1.570 nan 8.310 nan 0.000 0.520 320 G N -1.158 107.657 108.800 0.026 0.000 2.196 320 G HA2 -0.065 3.897 3.960 0.004 0.000 0.268 320 G HA3 -0.065 3.897 3.960 0.004 0.000 0.268 320 G C 0.359 175.271 174.900 0.020 0.000 0.975 320 G CA 1.533 46.647 45.100 0.023 0.000 0.648 320 G HN 1.680 nan 8.290 nan 0.000 0.538 321 H N -1.849 117.234 119.070 0.022 0.000 3.196 321 H HA 0.984 5.543 4.556 0.004 0.000 0.303 321 H C -0.568 174.778 175.328 0.030 0.000 1.605 321 H CA -0.279 55.781 56.048 0.020 0.000 1.351 321 H CB 1.580 31.350 29.762 0.013 0.000 1.860 321 H HN 1.193 nan 8.280 nan 0.000 0.697 322 L N 0.079 121.319 121.223 0.029 0.000 2.611 322 L HA 0.565 4.908 4.340 0.004 0.000 0.263 322 L C 1.625 178.523 176.870 0.046 0.000 0.969 322 L CA 0.350 55.217 54.840 0.045 0.000 0.894 322 L CB 0.518 42.608 42.059 0.052 0.000 1.229 322 L HN 1.124 nan 8.230 nan 0.000 0.416 323 R N 2.954 123.493 120.500 0.065 0.000 2.119 323 R HA -0.203 4.139 4.340 0.004 0.000 0.246 323 R C 1.708 178.087 176.300 0.131 0.000 1.146 323 R CA 2.304 58.460 56.100 0.094 0.000 0.962 323 R CB -0.988 29.380 30.300 0.114 0.000 0.863 323 R HN 0.670 nan 8.270 nan 0.000 0.442 324 K N 0.533 121.001 120.400 0.114 0.000 2.063 324 K HA 0.064 4.386 4.320 0.004 0.000 0.208 324 K C 2.096 178.727 176.600 0.053 0.000 1.048 324 K CA 1.445 57.798 56.287 0.111 0.000 0.928 324 K CB -0.440 32.124 32.500 0.107 0.000 0.713 324 K HN 0.483 nan 8.250 nan 0.000 0.442 325 L N -0.024 121.209 121.223 0.018 0.000 2.187 325 L HA -0.226 4.116 4.340 0.004 0.000 0.213 325 L C 2.442 179.276 176.870 -0.060 0.000 1.100 325 L CA 1.871 56.694 54.840 -0.029 0.000 0.765 325 L CB -1.172 40.874 42.059 -0.022 0.000 0.904 325 L HN 0.503 nan 8.230 nan 0.000 0.437 326 D N -1.688 118.662 120.400 -0.083 0.000 2.178 326 D HA -0.182 4.461 4.640 0.004 0.000 0.202 326 D C 1.606 177.712 176.300 -0.324 0.000 0.974 326 D CA 1.032 54.897 54.000 -0.224 0.000 0.841 326 D CB -0.432 40.180 40.800 -0.314 0.000 0.953 326 D HN 0.483 nan 8.370 nan 0.000 0.478 327 H N -0.645 118.407 119.070 -0.029 0.000 2.550 327 H HA 0.318 4.876 4.556 0.003 0.000 0.304 327 H C -0.164 175.129 175.328 -0.059 0.000 1.086 327 H CA -0.286 55.742 56.048 -0.033 0.000 1.089 327 H CB -0.306 29.445 29.762 -0.018 0.000 1.528 327 H HN 0.276 nan 8.280 nan 0.000 0.539 328 I N 1.189 121.746 120.570 -0.021 0.000 2.441 328 I HA 0.000 4.173 4.170 0.004 0.000 0.287 328 I C 1.289 177.367 176.117 -0.065 0.000 1.049 328 I CA -0.466 60.788 61.300 -0.076 0.000 1.381 328 I CB 1.177 39.108 38.000 -0.115 0.000 1.409 328 I HN 0.316 nan 8.210 nan 0.000 0.523 329 S N 3.003 118.656 115.700 -0.078 0.000 2.560 329 S HA -0.005 4.467 4.470 0.004 0.000 0.284 329 S C 1.471 176.026 174.600 -0.076 0.000 1.327 329 S CA 0.064 58.224 58.200 -0.067 0.000 1.055 329 S CB 0.255 63.402 63.200 -0.089 0.000 0.868 329 S HN 0.909 nan 8.310 nan 0.000 0.506 330 E N 2.646 122.823 120.200 -0.038 0.000 2.472 330 E HA -0.089 4.263 4.350 0.004 0.000 0.200 330 E C 1.576 178.156 176.600 -0.032 0.000 1.046 330 E CA 1.069 57.459 56.400 -0.017 0.000 0.871 330 E CB -0.230 29.489 29.700 0.032 0.000 0.806 330 E HN 0.658 nan 8.360 nan 0.000 0.533 331 S N 0.411 116.024 115.700 -0.145 0.000 2.461 331 S HA -0.049 4.423 4.470 0.004 0.000 0.228 331 S C 2.013 176.420 174.600 -0.320 0.000 1.005 331 S CA 0.472 58.413 58.200 -0.431 0.000 0.942 331 S CB -0.260 62.370 63.200 -0.951 0.000 0.776 331 S HN 0.158 nan 8.310 nan 0.000 0.514 332 V N 3.516 123.305 119.914 -0.208 0.000 2.252 332 V HA -0.103 4.019 4.120 0.004 0.000 0.249 332 V C -0.301 175.716 176.094 -0.128 0.000 1.056 332 V CA 2.212 64.413 62.300 -0.164 0.000 1.022 332 V CB -1.704 30.034 31.823 -0.142 0.000 0.641 332 V HN 0.390 nan 8.190 nan 0.000 0.445 333 P HA -0.116 nan 4.420 nan 0.000 0.215 333 P C 1.903 179.128 177.300 -0.126 0.000 1.153 333 P CA 1.343 64.393 63.100 -0.083 0.000 0.853 333 P CB -0.097 31.568 31.700 -0.059 0.000 0.788 334 V N -0.708 119.114 119.914 -0.153 0.000 2.358 334 V HA -0.202 3.920 4.120 0.004 0.000 0.246 334 V C 2.456 178.286 176.094 -0.439 0.000 1.047 334 V CA 1.534 63.648 62.300 -0.311 0.000 1.035 334 V CB -1.171 30.613 31.823 -0.066 0.000 0.658 334 V HN 0.067 nan 8.190 nan 0.000 0.452 335 L N -0.168 120.936 121.223 -0.199 0.000 2.056 335 L HA -0.200 4.143 4.340 0.004 0.000 0.207 335 L C 2.587 179.458 176.870 0.001 0.000 1.078 335 L CA 1.967 56.779 54.840 -0.047 0.000 0.749 335 L CB -0.507 41.503 42.059 -0.081 0.000 0.901 335 L HN 0.427 nan 8.230 nan 0.000 0.433 336 E N 0.441 120.615 120.200 -0.043 0.000 2.110 336 E HA -0.268 4.084 4.350 0.004 0.000 0.193 336 E C 2.233 178.873 176.600 0.067 0.000 0.988 336 E CA 1.001 57.406 56.400 0.009 0.000 0.804 336 E CB 0.010 29.702 29.700 -0.014 0.000 0.745 336 E HN 0.296 nan 8.360 nan 0.000 0.458 337 L N 0.046 121.267 121.223 -0.004 0.000 2.017 337 L HA -0.143 4.200 4.340 0.004 0.000 0.208 337 L C 1.950 178.996 176.870 0.294 0.000 1.073 337 L CA 1.595 56.483 54.840 0.080 0.000 0.745 337 L CB -0.437 41.533 42.059 -0.149 0.000 0.894 337 L HN 0.150 nan 8.230 nan 0.000 0.432 338 F N -0.298 119.814 119.950 0.270 0.000 2.146 338 F HA -0.086 4.441 4.527 0.000 0.000 0.298 338 F C 2.799 178.819 175.800 0.367 0.000 1.096 338 F CA 1.025 59.255 58.000 0.382 0.000 1.275 338 F CB -1.717 37.594 39.000 0.519 0.000 1.008 338 F HN 0.312 nan 8.300 nan 0.000 0.480 339 S N -0.486 115.459 115.700 0.407 0.000 2.727 339 S HA -0.031 4.442 4.470 0.004 0.000 0.226 339 S C 1.076 175.789 174.600 0.188 0.000 0.963 339 S CA 0.338 58.677 58.200 0.231 0.000 0.950 339 S CB -0.733 62.536 63.200 0.114 0.000 0.779 339 S HN 0.229 nan 8.310 nan 0.000 0.532 340 N N 1.030 119.896 118.700 0.277 0.000 2.230 340 N HA 0.374 5.117 4.740 0.004 0.000 0.202 340 N C -0.450 175.206 175.510 0.243 0.000 1.119 340 N CA -0.055 53.103 53.050 0.179 0.000 0.851 340 N CB 0.209 38.755 38.487 0.099 0.000 0.990 340 N HN 0.522 nan 8.380 nan 0.000 0.497 341 I N 0.476 121.297 120.570 0.418 0.000 2.371 341 I HA 0.099 4.272 4.170 0.004 0.000 0.290 341 I C 0.223 176.572 176.117 0.385 0.000 1.028 341 I CA -0.796 60.789 61.300 0.475 0.000 1.345 341 I CB 0.750 39.071 38.000 0.535 0.000 1.407 341 I HN 0.065 nan 8.210 nan 0.000 0.501 342 W N 6.717 128.179 121.300 0.271 0.000 2.295 342 W HA 0.277 4.941 4.660 0.006 0.000 0.335 342 W C 1.316 177.934 176.519 0.164 0.000 1.351 342 W CA 1.492 58.953 57.345 0.194 0.000 1.273 342 W CB 0.579 30.181 29.460 0.237 0.000 1.214 342 W HN 0.800 nan 8.180 nan 0.000 0.563 343 G N 2.898 111.700 108.800 0.003 0.000 2.195 343 G HA2 -0.122 3.840 3.960 0.004 0.000 0.246 343 G HA3 -0.122 3.840 3.960 0.004 0.000 0.246 343 G C -0.231 174.679 174.900 0.017 0.000 0.984 343 G CA -0.132 45.020 45.100 0.087 0.000 0.633 343 G HN 1.258 nan 8.290 nan 0.000 0.525 344 A N -0.081 122.753 122.820 0.023 0.000 2.331 344 A HA 0.938 5.261 4.320 0.004 0.000 0.320 344 A C 0.595 178.141 177.584 -0.064 0.000 1.138 344 A CA 0.772 52.798 52.037 -0.019 0.000 0.790 344 A CB 1.492 20.570 19.000 0.131 0.000 1.206 344 A HN 1.685 nan 8.150 nan 0.000 0.470 345 G N -0.459 108.270 108.800 -0.118 0.000 3.209 345 G HA2 0.440 4.403 3.960 0.004 0.000 0.236 345 G HA3 0.440 4.403 3.960 0.004 0.000 0.236 345 G C 0.885 175.733 174.900 -0.087 0.000 1.329 345 G CA 0.663 45.703 45.100 -0.101 0.000 1.015 345 G HN 0.733 nan 8.290 nan 0.000 0.571 346 T N -0.407 114.100 114.554 -0.079 0.000 2.746 346 T HA -0.102 4.251 4.350 0.004 0.000 0.267 346 T C 2.297 176.950 174.700 -0.078 0.000 1.039 346 T CA 2.009 64.073 62.100 -0.060 0.000 1.142 346 T CB -0.326 68.503 68.868 -0.064 0.000 0.866 346 T HN 0.243 nan 8.240 nan 0.000 0.444 347 K N 0.676 121.012 120.400 -0.106 0.000 2.009 347 K HA -0.041 4.281 4.320 0.004 0.000 0.210 347 K C 2.527 179.016 176.600 -0.185 0.000 1.049 347 K CA 1.836 58.052 56.287 -0.118 0.000 0.929 347 K CB -1.292 31.141 32.500 -0.112 0.000 0.714 347 K HN 0.401 nan 8.250 nan 0.000 0.440 348 T N 1.579 115.960 114.554 -0.289 0.000 2.746 348 T HA -0.124 4.228 4.350 0.004 0.000 0.267 348 T C 1.981 176.294 174.700 -0.645 0.000 1.039 348 T CA 1.566 63.312 62.100 -0.590 0.000 1.142 348 T CB -0.280 68.142 68.868 -0.744 0.000 0.866 348 T HN 0.349 nan 8.240 nan 0.000 0.444 349 A N 1.375 124.039 122.820 -0.260 0.000 1.883 349 A HA -0.195 4.127 4.320 0.004 0.000 0.217 349 A C 2.289 180.023 177.584 0.250 0.000 1.186 349 A CA 1.685 53.810 52.037 0.146 0.000 0.624 349 A CB -0.733 18.415 19.000 0.247 0.000 0.822 349 A HN 0.535 nan 8.150 nan 0.000 0.444 350 Q N -1.449 118.408 119.800 0.095 0.000 2.124 350 Q HA -0.153 4.189 4.340 0.004 0.000 0.202 350 Q C 2.183 178.271 176.000 0.146 0.000 0.977 350 Q CA 1.564 57.440 55.803 0.121 0.000 0.850 350 Q CB -0.228 28.528 28.738 0.030 0.000 0.901 350 Q HN 0.813 nan 8.270 nan 0.000 0.429 351 M N -0.522 119.094 119.600 0.026 0.000 2.099 351 M HA -0.184 4.298 4.480 0.004 0.000 0.262 351 M C 1.262 177.652 176.300 0.151 0.000 1.067 351 M CA 1.473 56.785 55.300 0.021 0.000 1.124 351 M CB -0.068 32.472 32.600 -0.100 0.000 1.353 351 M HN 0.287 nan 8.290 nan 0.000 0.410 352 W N -0.104 121.259 121.300 0.104 0.000 2.338 352 W HA -0.235 4.430 4.660 0.008 0.000 0.304 352 W C 2.336 178.917 176.519 0.103 0.000 1.212 352 W CA 1.213 58.631 57.345 0.122 0.000 1.264 352 W CB -1.602 27.822 29.460 -0.059 0.000 1.142 352 W HN 0.400 nan 8.180 nan 0.000 0.512 353 Y N 1.225 121.761 120.300 0.393 0.000 2.200 353 Y HA -0.241 4.303 4.550 -0.010 0.000 0.290 353 Y C 2.745 178.706 175.900 0.102 0.000 1.137 353 Y CA 2.342 60.635 58.100 0.321 0.000 1.163 353 Y CB -0.621 38.022 38.460 0.306 0.000 0.988 353 Y HN -0.146 nan 8.280 nan 0.000 0.518 354 Q N 0.559 120.491 119.800 0.219 0.000 2.224 354 Q HA -0.205 4.137 4.340 0.004 0.000 0.203 354 Q C 1.520 177.462 176.000 -0.096 0.000 0.970 354 Q CA 1.656 57.505 55.803 0.076 0.000 0.865 354 Q CB -0.101 28.690 28.738 0.087 0.000 0.922 354 Q HN 0.671 nan 8.270 nan 0.000 0.445 355 Q N -1.587 118.094 119.800 -0.198 0.000 2.444 355 Q HA 0.097 4.440 4.340 0.004 0.000 0.206 355 Q C 0.701 176.297 176.000 -0.673 0.000 0.948 355 Q CA 0.489 56.030 55.803 -0.436 0.000 0.946 355 Q CB 0.506 28.915 28.738 -0.548 0.000 1.027 355 Q HN 0.569 nan 8.270 nan 0.000 0.513 356 G N 0.229 108.722 108.800 -0.511 0.000 2.179 356 G HA2 -0.218 3.745 3.960 0.004 0.000 0.220 356 G HA3 -0.218 3.745 3.960 0.004 0.000 0.220 356 G C -0.238 174.518 174.900 -0.240 0.000 0.990 356 G CA -0.536 44.329 45.100 -0.392 0.000 0.646 356 G HN 0.195 nan 8.290 nan 0.000 0.517 357 F N 0.644 120.576 119.950 -0.031 0.000 2.443 357 F HA 0.712 5.248 4.527 0.015 0.000 0.353 357 F C 1.547 177.514 175.800 0.278 0.000 1.101 357 F CA -0.923 57.090 58.000 0.022 0.000 1.226 357 F CB 0.942 39.834 39.000 -0.179 0.000 1.140 357 F HN -0.109 nan 8.300 nan 0.000 0.557 358 R N 0.119 120.911 120.500 0.487 0.000 2.568 358 R HA 0.153 4.495 4.340 0.004 0.000 0.254 358 R C -0.200 176.258 176.300 0.264 0.000 0.925 358 R CA 0.283 56.582 56.100 0.331 0.000 1.025 358 R CB 0.369 30.739 30.300 0.117 0.000 1.428 358 R HN 0.678 nan 8.270 nan 0.000 0.573 359 S N -1.247 114.649 115.700 0.326 0.000 2.618 359 S HA 0.403 4.876 4.470 0.004 0.000 0.277 359 S C 0.965 175.659 174.600 0.156 0.000 1.138 359 S CA -0.810 57.490 58.200 0.165 0.000 0.844 359 S CB 1.415 64.640 63.200 0.042 0.000 1.127 359 S HN -0.034 nan 8.310 nan 0.000 0.474 360 L N 0.491 121.721 121.223 0.012 0.000 2.127 360 L HA -0.081 4.261 4.340 0.004 0.000 0.211 360 L C 2.799 179.561 176.870 -0.181 0.000 1.089 360 L CA 1.967 56.729 54.840 -0.130 0.000 0.757 360 L CB -0.626 41.271 42.059 -0.271 0.000 0.899 360 L HN 0.882 nan 8.230 nan 0.000 0.434 361 E N 0.825 120.946 120.200 -0.131 0.000 2.031 361 E HA -0.234 4.119 4.350 0.004 0.000 0.193 361 E C 1.699 178.184 176.600 -0.191 0.000 0.994 361 E CA 1.721 58.038 56.400 -0.139 0.000 0.800 361 E CB -0.117 29.530 29.700 -0.088 0.000 0.752 361 E HN 0.333 nan 8.360 nan 0.000 0.447 362 D N 0.196 120.497 120.400 -0.165 0.000 2.116 362 D HA -0.183 4.459 4.640 0.004 0.000 0.193 362 D C 1.969 177.886 176.300 -0.638 0.000 0.998 362 D CA 1.225 55.070 54.000 -0.258 0.000 0.836 362 D CB -0.239 40.535 40.800 -0.044 0.000 0.951 362 D HN 0.243 nan 8.370 nan 0.000 0.449 363 I N 0.801 120.965 120.570 -0.677 0.000 2.127 363 I HA -0.216 3.956 4.170 0.004 0.000 0.241 363 I C 2.519 178.227 176.117 -0.681 0.000 1.075 363 I CA 0.963 61.683 61.300 -0.967 0.000 1.334 363 I CB -0.959 36.485 38.000 -0.927 0.000 1.040 363 I HN 0.062 nan 8.210 nan 0.000 0.405 364 R N 0.980 121.217 120.500 -0.439 0.000 2.091 364 R HA -0.174 4.168 4.340 0.004 0.000 0.238 364 R C 2.421 178.555 176.300 -0.277 0.000 1.136 364 R CA 2.234 58.150 56.100 -0.307 0.000 0.959 364 R CB 0.019 30.186 30.300 -0.222 0.000 0.856 364 R HN 0.520 nan 8.270 nan 0.000 0.437 365 S N -1.468 114.060 115.700 -0.287 0.000 2.470 365 S HA 0.032 4.504 4.470 0.004 0.000 0.222 365 S C 1.540 176.001 174.600 -0.232 0.000 1.024 365 S CA 0.086 58.158 58.200 -0.214 0.000 0.931 365 S CB 0.464 63.568 63.200 -0.160 0.000 0.791 365 S HN 0.416 nan 8.310 nan 0.000 0.513 366 Q N 0.052 119.622 119.800 -0.382 0.000 2.254 366 Q HA 0.499 4.842 4.340 0.004 0.000 0.259 366 Q C 0.423 176.151 176.000 -0.453 0.000 0.815 366 Q CA 0.196 55.794 55.803 -0.342 0.000 0.961 366 Q CB 0.991 29.584 28.738 -0.241 0.000 1.140 366 Q HN 0.595 nan 8.270 nan 0.000 0.502 367 A N 1.089 123.437 122.820 -0.786 0.000 2.351 367 A HA 0.379 4.701 4.320 0.004 0.000 0.257 367 A C -0.057 177.395 177.584 -0.219 0.000 1.087 367 A CA -0.173 51.459 52.037 -0.675 0.000 0.798 367 A CB 0.940 19.181 19.000 -1.264 0.000 1.033 367 A HN 0.069 nan 8.150 nan 0.000 0.488 368 S N 1.553 117.285 115.700 0.054 0.000 2.416 368 S HA 0.506 4.979 4.470 0.004 0.000 0.287 368 S C -0.513 174.203 174.600 0.194 0.000 1.139 368 S CA -0.429 57.840 58.200 0.116 0.000 1.058 368 S CB -0.790 62.506 63.200 0.161 0.000 0.967 368 S HN 0.485 nan 8.310 nan 0.000 0.495 369 L N 4.920 126.208 121.223 0.107 0.000 2.322 369 L HA 0.459 4.802 4.340 0.004 0.000 0.281 369 L C 0.957 177.904 176.870 0.128 0.000 1.014 369 L CA -0.897 54.036 54.840 0.154 0.000 0.815 369 L CB 2.049 44.147 42.059 0.065 0.000 1.247 369 L HN 0.717 nan 8.230 nan 0.000 0.421 370 T N -1.776 112.872 114.554 0.157 0.000 2.813 370 T HA 0.059 4.411 4.350 0.004 0.000 0.297 370 T C 1.246 176.015 174.700 0.114 0.000 1.036 370 T CA -0.302 61.871 62.100 0.122 0.000 1.044 370 T CB 1.050 69.995 68.868 0.129 0.000 0.993 370 T HN 0.651 nan 8.240 nan 0.000 0.535 371 T N 1.444 116.053 114.554 0.091 0.000 2.620 371 T HA -0.230 4.123 4.350 0.004 0.000 0.267 371 T C 2.093 176.853 174.700 0.100 0.000 1.044 371 T CA 2.231 64.378 62.100 0.078 0.000 1.161 371 T CB -0.483 68.424 68.868 0.065 0.000 0.862 371 T HN 0.719 nan 8.240 nan 0.000 0.438 372 Q N 0.507 120.393 119.800 0.143 0.000 2.050 372 Q HA -0.152 4.190 4.340 0.004 0.000 0.202 372 Q C 2.638 178.801 176.000 0.271 0.000 0.980 372 Q CA 1.454 57.377 55.803 0.200 0.000 0.840 372 Q CB -0.212 28.735 28.738 0.348 0.000 0.898 372 Q HN 0.623 nan 8.270 nan 0.000 0.424 373 Q N 0.019 119.983 119.800 0.274 0.000 2.124 373 Q HA -0.127 4.215 4.340 0.004 0.000 0.202 373 Q C 2.119 178.244 176.000 0.208 0.000 0.977 373 Q CA 1.228 57.212 55.803 0.302 0.000 0.850 373 Q CB -0.195 28.737 28.738 0.323 0.000 0.901 373 Q HN 0.386 nan 8.270 nan 0.000 0.429 374 A N 0.866 123.763 122.820 0.128 0.000 1.908 374 A HA -0.189 4.133 4.320 0.004 0.000 0.218 374 A C 2.021 179.620 177.584 0.025 0.000 1.181 374 A CA 1.216 53.281 52.037 0.047 0.000 0.627 374 A CB -0.620 18.392 19.000 0.020 0.000 0.818 374 A HN 0.328 nan 8.150 nan 0.000 0.445 375 I N -0.527 120.080 120.570 0.062 0.000 2.315 375 I HA -0.172 4.000 4.170 0.004 0.000 0.248 375 I C 2.668 178.849 176.117 0.107 0.000 1.117 375 I CA 0.968 62.300 61.300 0.052 0.000 1.404 375 I CB -0.568 37.476 38.000 0.074 0.000 1.071 375 I HN 0.409 nan 8.210 nan 0.000 0.419 376 G N 1.144 110.094 108.800 0.249 0.000 2.433 376 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 376 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 376 G C 1.633 176.652 174.900 0.198 0.000 1.186 376 G CA 0.588 45.920 45.100 0.387 0.000 0.779 376 G HN 0.251 nan 8.290 nan 0.000 0.543 377 L N 0.992 122.317 121.223 0.169 0.000 2.043 377 L HA -0.033 4.310 4.340 0.004 0.000 0.212 377 L C 2.619 179.466 176.870 -0.039 0.000 1.075 377 L CA 2.568 57.469 54.840 0.102 0.000 0.752 377 L CB -0.460 41.601 42.059 0.004 0.000 0.891 377 L HN 0.296 nan 8.230 nan 0.000 0.432 378 K N -1.893 118.402 120.400 -0.176 0.000 2.280 378 K HA -0.161 4.161 4.320 0.004 0.000 0.202 378 K C 0.531 176.756 176.600 -0.625 0.000 1.047 378 K CA 1.267 57.319 56.287 -0.392 0.000 0.942 378 K CB -0.065 32.142 32.500 -0.487 0.000 0.739 378 K HN 0.549 nan 8.250 nan 0.000 0.457 379 H N -1.337 117.505 119.070 -0.379 0.000 2.575 379 H HA 0.001 4.559 4.556 0.004 0.000 0.256 379 H C 0.186 175.228 175.328 -0.476 0.000 1.162 379 H CA -0.336 55.340 56.048 -0.620 0.000 0.969 379 H CB 0.048 28.996 29.762 -1.356 0.000 1.796 379 H HN 0.214 nan 8.280 nan 0.000 0.607 380 Y N 1.957 122.147 120.300 -0.183 0.000 2.139 380 Y HA -0.321 4.230 4.550 0.003 0.000 0.282 380 Y C 2.176 178.094 175.900 0.030 0.000 1.179 380 Y CA 2.060 60.147 58.100 -0.022 0.000 1.161 380 Y CB 0.225 38.692 38.460 0.012 0.000 0.970 380 Y HN 0.070 nan 8.280 nan 0.000 0.511 381 S N -0.242 115.546 115.700 0.146 0.000 2.387 381 S HA -0.147 4.325 4.470 0.004 0.000 0.226 381 S C 1.498 176.133 174.600 0.060 0.000 1.026 381 S CA 1.115 59.377 58.200 0.103 0.000 0.972 381 S CB -0.264 63.009 63.200 0.122 0.000 0.814 381 S HN 0.518 nan 8.310 nan 0.000 0.477 382 D N 0.957 121.386 120.400 0.048 0.000 2.117 382 D HA -0.017 4.626 4.640 0.004 0.000 0.198 382 D C 1.315 177.754 176.300 0.233 0.000 0.982 382 D CA 0.851 54.913 54.000 0.103 0.000 0.828 382 D CB -0.245 40.610 40.800 0.091 0.000 0.967 382 D HN 0.282 nan 8.370 nan 0.000 0.464 383 F N 0.479 120.450 119.950 0.034 0.000 2.546 383 F HA 0.058 4.586 4.527 0.003 0.000 0.298 383 F C 2.148 177.941 175.800 -0.013 0.000 1.120 383 F CA 0.202 58.215 58.000 0.021 0.000 1.456 383 F CB -0.606 38.433 39.000 0.066 0.000 1.088 383 F HN -0.010 nan 8.300 nan 0.000 0.572 384 L N -1.040 120.258 121.223 0.125 0.000 2.529 384 L HA 0.065 4.408 4.340 0.004 0.000 0.223 384 L C 0.664 177.567 176.870 0.056 0.000 1.113 384 L CA 0.233 55.096 54.840 0.038 0.000 0.861 384 L CB -0.095 41.934 42.059 -0.050 0.000 1.012 384 L HN -0.186 nan 8.230 nan 0.000 0.461 385 E N 1.444 121.693 120.200 0.081 0.000 2.283 385 E HA 0.257 4.610 4.350 0.004 0.000 0.278 385 E C -0.292 176.347 176.600 0.065 0.000 1.027 385 E CA -0.141 56.300 56.400 0.068 0.000 0.843 385 E CB 1.129 30.872 29.700 0.072 0.000 1.062 385 E HN 0.148 nan 8.360 nan 0.000 0.401 386 R N 2.179 122.709 120.500 0.050 0.000 2.349 386 R HA 0.355 4.698 4.340 0.004 0.000 0.299 386 R C 0.627 176.954 176.300 0.045 0.000 1.027 386 R CA -0.412 55.715 56.100 0.044 0.000 0.958 386 R CB 0.933 31.255 30.300 0.036 0.000 1.047 386 R HN 0.488 nan 8.270 nan 0.000 0.468 387 M N 2.594 122.221 119.600 0.045 0.000 2.288 387 M HA 0.464 4.946 4.480 0.004 0.000 0.334 387 M C -2.324 174.005 176.300 0.048 0.000 1.150 387 M CA -2.012 53.316 55.300 0.046 0.000 1.118 387 M CB 1.264 33.892 32.600 0.047 0.000 1.501 387 M HN 0.233 nan 8.290 nan 0.000 0.462 388 P HA 0.022 nan 4.420 nan 0.000 0.268 388 P C -0.098 177.243 177.300 0.068 0.000 1.204 388 P CA 0.151 63.279 63.100 0.047 0.000 0.768 388 P CB 0.646 32.370 31.700 0.040 0.000 0.842 389 R N 3.005 123.548 120.500 0.072 0.000 2.153 389 R HA -0.245 4.098 4.340 0.004 0.000 0.252 389 R C 1.235 177.633 176.300 0.165 0.000 1.158 389 R CA 2.156 58.328 56.100 0.121 0.000 0.975 389 R CB -0.289 30.037 30.300 0.044 0.000 0.871 389 R HN 0.371 nan 8.270 nan 0.000 0.450 390 E N 0.087 120.348 120.200 0.101 0.000 2.268 390 E HA -0.151 4.202 4.350 0.004 0.000 0.195 390 E C 1.607 178.256 176.600 0.082 0.000 0.995 390 E CA 1.237 57.694 56.400 0.094 0.000 0.836 390 E CB -0.044 29.690 29.700 0.056 0.000 0.763 390 E HN 0.554 nan 8.360 nan 0.000 0.491 391 E N 0.191 120.435 120.200 0.073 0.000 2.122 391 E HA -0.035 4.317 4.350 0.004 0.000 0.190 391 E C 1.926 178.556 176.600 0.050 0.000 0.977 391 E CA 0.663 57.096 56.400 0.056 0.000 0.820 391 E CB -0.019 29.711 29.700 0.049 0.000 0.770 391 E HN 0.244 nan 8.360 nan 0.000 0.462 392 A N 0.483 123.341 122.820 0.063 0.000 1.940 392 A HA -0.187 4.136 4.320 0.004 0.000 0.219 392 A C 2.320 179.835 177.584 -0.115 0.000 1.176 392 A CA 2.010 54.044 52.037 -0.005 0.000 0.631 392 A CB -0.930 18.110 19.000 0.067 0.000 0.814 392 A HN 0.297 nan 8.150 nan 0.000 0.446 393 T N 0.224 114.772 114.554 -0.011 0.000 2.674 393 T HA -0.157 4.195 4.350 0.004 0.000 0.265 393 T C 1.752 176.423 174.700 -0.048 0.000 1.039 393 T CA 1.682 63.760 62.100 -0.037 0.000 1.150 393 T CB -0.361 68.575 68.868 0.112 0.000 0.864 393 T HN 0.705 nan 8.240 nan 0.000 0.427 394 E N 0.790 120.986 120.200 -0.007 0.000 2.070 394 E HA -0.138 4.214 4.350 0.004 0.000 0.197 394 E C 2.227 178.806 176.600 -0.034 0.000 1.004 394 E CA 1.178 57.567 56.400 -0.017 0.000 0.805 394 E CB -0.436 29.270 29.700 0.010 0.000 0.744 394 E HN 0.474 nan 8.360 nan 0.000 0.451 395 I N 1.215 121.793 120.570 0.014 0.000 2.163 395 I HA -0.260 3.912 4.170 0.004 0.000 0.243 395 I C 2.809 178.920 176.117 -0.011 0.000 1.085 395 I CA 1.084 62.437 61.300 0.087 0.000 1.347 395 I CB -0.314 37.776 38.000 0.149 0.000 1.044 395 I HN 0.143 nan 8.210 nan 0.000 0.408 396 E N 0.826 120.976 120.200 -0.084 0.000 2.038 396 E HA -0.257 4.096 4.350 0.004 0.000 0.195 396 E C 2.150 178.687 176.600 -0.105 0.000 1.000 396 E CA 1.494 57.826 56.400 -0.113 0.000 0.803 396 E CB -0.094 29.477 29.700 -0.215 0.000 0.750 396 E HN 0.427 nan 8.360 nan 0.000 0.448 397 Q N -0.133 119.603 119.800 -0.106 0.000 2.181 397 Q HA -0.110 4.233 4.340 0.004 0.000 0.205 397 Q C 2.213 178.117 176.000 -0.160 0.000 0.980 397 Q CA 1.666 57.405 55.803 -0.107 0.000 0.862 397 Q CB -0.689 28.000 28.738 -0.082 0.000 0.905 397 Q HN 0.323 nan 8.270 nan 0.000 0.429 398 T N 0.671 115.090 114.554 -0.226 0.000 2.746 398 T HA -0.080 4.273 4.350 0.004 0.000 0.267 398 T C 2.105 176.588 174.700 -0.361 0.000 1.039 398 T CA 1.347 63.210 62.100 -0.394 0.000 1.142 398 T CB -0.185 68.221 68.868 -0.770 0.000 0.866 398 T HN 0.048 nan 8.240 nan 0.000 0.444 399 V N 1.507 121.272 119.914 -0.248 0.000 2.270 399 V HA -0.200 3.922 4.120 0.004 0.000 0.245 399 V C 2.664 178.678 176.094 -0.134 0.000 1.043 399 V CA 1.911 64.123 62.300 -0.147 0.000 1.014 399 V CB -0.812 30.990 31.823 -0.034 0.000 0.645 399 V HN 0.473 nan 8.190 nan 0.000 0.447 400 Q N 0.615 120.349 119.800 -0.110 0.000 2.096 400 Q HA -0.333 4.009 4.340 0.004 0.000 0.208 400 Q C 2.372 178.288 176.000 -0.140 0.000 0.993 400 Q CA 2.610 58.355 55.803 -0.097 0.000 0.862 400 Q CB -0.284 28.411 28.738 -0.072 0.000 0.915 400 Q HN 0.623 nan 8.270 nan 0.000 0.416 401 K N -0.557 119.747 120.400 -0.160 0.000 2.063 401 K HA -0.166 4.156 4.320 0.004 0.000 0.208 401 K C 1.882 178.335 176.600 -0.244 0.000 1.048 401 K CA 1.290 57.470 56.287 -0.178 0.000 0.928 401 K CB -0.239 32.160 32.500 -0.168 0.000 0.713 401 K HN 0.316 nan 8.250 nan 0.000 0.442 402 A N 0.632 123.294 122.820 -0.263 0.000 1.968 402 A HA 0.037 4.360 4.320 0.004 0.000 0.217 402 A C 2.205 179.457 177.584 -0.554 0.000 1.169 402 A CA 1.425 53.259 52.037 -0.338 0.000 0.638 402 A CB -0.451 18.415 19.000 -0.223 0.000 0.812 402 A HN 0.468 nan 8.150 nan 0.000 0.446 403 A N -0.613 121.998 122.820 -0.348 0.000 1.872 403 A HA -0.126 4.197 4.320 0.004 0.000 0.214 403 A C 2.035 179.410 177.584 -0.348 0.000 1.187 403 A CA 1.393 53.267 52.037 -0.271 0.000 0.614 403 A CB -0.487 18.477 19.000 -0.060 0.000 0.826 403 A HN 0.573 nan 8.150 nan 0.000 0.442 404 Q N -0.472 119.172 119.800 -0.260 0.000 2.436 404 Q HA 0.049 4.391 4.340 0.004 0.000 0.209 404 Q C 2.194 178.045 176.000 -0.248 0.000 0.965 404 Q CA 0.580 56.272 55.803 -0.185 0.000 0.910 404 Q CB -0.305 28.356 28.738 -0.128 0.000 0.980 404 Q HN 0.698 nan 8.270 nan 0.000 0.491 405 A N 1.271 123.822 122.820 -0.448 0.000 1.851 405 A HA -0.184 4.139 4.320 0.004 0.000 0.216 405 A C 1.399 178.814 177.584 -0.282 0.000 1.195 405 A CA 1.488 53.279 52.037 -0.410 0.000 0.622 405 A CB -0.690 17.988 19.000 -0.535 0.000 0.831 405 A HN 0.514 nan 8.150 nan 0.000 0.444 406 F N -1.726 118.217 119.950 -0.012 0.000 2.645 406 F HA 0.476 5.006 4.527 0.004 0.000 0.300 406 F C 0.154 175.960 175.800 0.009 0.000 1.115 406 F CA -0.939 57.059 58.000 -0.004 0.000 1.355 406 F CB -0.465 38.531 39.000 -0.006 0.000 1.026 406 F HN 0.157 nan 8.300 nan 0.000 0.536 407 N N 0.531 119.326 118.700 0.157 0.000 3.547 407 N HA -0.046 4.697 4.740 0.004 0.000 0.203 407 N C 0.448 175.997 175.510 0.065 0.000 1.410 407 N CA 0.652 53.794 53.050 0.155 0.000 0.811 407 N CB 0.679 39.316 38.487 0.251 0.000 1.665 407 N HN 0.074 nan 8.380 nan 0.000 0.686 408 S N -0.172 115.543 115.700 0.024 0.000 2.440 408 S HA -0.070 4.403 4.470 0.004 0.000 0.238 408 S C 1.875 176.452 174.600 -0.038 0.000 1.010 408 S CA 1.248 59.436 58.200 -0.020 0.000 0.972 408 S CB -0.162 63.027 63.200 -0.020 0.000 0.774 408 S HN 0.519 nan 8.310 nan 0.000 0.501 409 G N 1.237 110.032 108.800 -0.007 0.000 2.484 409 G HA2 0.157 4.120 3.960 0.004 0.000 0.218 409 G HA3 0.157 4.120 3.960 0.004 0.000 0.218 409 G C 0.529 175.165 174.900 -0.441 0.000 1.130 409 G CA -0.104 44.904 45.100 -0.153 0.000 0.784 409 G HN 0.459 nan 8.290 nan 0.000 0.543 410 L N -0.052 121.050 121.223 -0.202 0.000 2.482 410 L HA 0.284 4.627 4.340 0.004 0.000 0.273 410 L C -0.196 176.589 176.870 -0.142 0.000 1.228 410 L CA -0.504 54.246 54.840 -0.150 0.000 0.827 410 L CB 0.909 43.001 42.059 0.055 0.000 1.099 410 L HN 0.050 nan 8.230 nan 0.000 0.494 411 L N 2.039 123.204 121.223 -0.096 0.000 2.376 411 L HA 0.425 4.768 4.340 0.004 0.000 0.275 411 L C -1.082 175.801 176.870 0.021 0.000 0.987 411 L CA 0.116 54.920 54.840 -0.059 0.000 0.828 411 L CB 1.312 43.300 42.059 -0.118 0.000 1.249 411 L HN 0.564 nan 8.230 nan 0.000 0.409 412 C N 3.883 123.209 119.300 0.044 0.000 2.408 412 C HA 0.867 5.329 4.460 0.004 0.000 0.321 412 C C -0.431 174.623 174.990 0.106 0.000 1.245 412 C CA -1.031 58.032 59.018 0.075 0.000 1.523 412 C CB 1.382 29.140 27.740 0.030 0.000 2.178 412 C HN 0.530 nan 8.230 nan 0.000 0.488 413 V N 2.501 122.505 119.914 0.151 0.000 2.623 413 V HA 0.690 4.813 4.120 0.004 0.000 0.304 413 V C 0.176 176.341 176.094 0.119 0.000 1.054 413 V CA -0.420 61.973 62.300 0.156 0.000 0.882 413 V CB 1.741 33.703 31.823 0.232 0.000 1.002 413 V HN 1.059 nan 8.190 nan 0.000 0.424 414 A N 3.437 126.282 122.820 0.043 0.000 2.354 414 A HA 0.599 4.921 4.320 0.004 0.000 0.281 414 A C 0.268 177.892 177.584 0.067 0.000 1.174 414 A CA -0.079 51.924 52.037 -0.057 0.000 0.828 414 A CB 0.042 18.774 19.000 -0.447 0.000 1.099 414 A HN 0.935 nan 8.150 nan 0.000 0.516 415 C N 1.379 120.661 119.300 -0.031 0.000 3.015 415 C HA 0.914 5.377 4.460 0.004 0.000 0.161 415 C C 1.820 176.713 174.990 -0.161 0.000 2.859 415 C CA 0.472 59.441 59.018 -0.083 0.000 1.951 415 C CB -0.392 27.256 27.740 -0.152 0.000 3.072 415 C HN 1.707 nan 8.230 nan 0.000 0.388 416 G N 1.127 109.736 108.800 -0.319 0.000 2.574 416 G HA2 -0.322 3.641 3.960 0.004 0.000 0.295 416 G HA3 -0.322 3.641 3.960 0.004 0.000 0.295 416 G C 1.089 175.915 174.900 -0.123 0.000 1.300 416 G CA 1.428 46.362 45.100 -0.277 0.000 0.944 416 G HN 1.598 nan 8.290 nan 0.000 0.551 417 S N -1.386 114.262 115.700 -0.087 0.000 2.402 417 S HA -0.242 4.230 4.470 0.004 0.000 0.233 417 S C 1.985 176.580 174.600 -0.008 0.000 1.030 417 S CA 2.358 60.532 58.200 -0.043 0.000 1.003 417 S CB -0.484 62.702 63.200 -0.023 0.000 0.813 417 S HN 1.135 nan 8.310 nan 0.000 0.477 418 Y N 2.663 122.909 120.300 -0.091 0.000 2.114 418 Y HA -0.108 4.444 4.550 0.004 0.000 0.284 418 Y C 2.832 178.697 175.900 -0.058 0.000 1.143 418 Y CA 2.013 60.075 58.100 -0.063 0.000 1.135 418 Y CB -0.438 37.987 38.460 -0.058 0.000 0.980 418 Y HN 0.199 nan 8.280 nan 0.000 0.499 419 R N 0.500 121.061 120.500 0.102 0.000 2.152 419 R HA -0.098 4.245 4.340 0.004 0.000 0.232 419 R C 1.859 178.106 176.300 -0.089 0.000 1.117 419 R CA 1.248 57.354 56.100 0.011 0.000 0.981 419 R CB -0.157 30.174 30.300 0.052 0.000 0.870 419 R HN 0.327 nan 8.270 nan 0.000 0.451 420 R N -0.266 120.174 120.500 -0.099 0.000 2.328 420 R HA 0.056 4.399 4.340 0.004 0.000 0.200 420 R C 0.596 176.824 176.300 -0.121 0.000 0.983 420 R CA 0.613 56.645 56.100 -0.114 0.000 1.062 420 R CB 0.181 30.413 30.300 -0.113 0.000 0.956 420 R HN 0.452 nan 8.270 nan 0.000 0.479 421 G N 2.204 110.900 108.800 -0.173 0.000 2.273 421 G HA2 -0.317 3.646 3.960 0.004 0.000 0.280 421 G HA3 -0.317 3.646 3.960 0.004 0.000 0.280 421 G C -0.133 174.682 174.900 -0.141 0.000 1.047 421 G CA 0.261 45.242 45.100 -0.198 0.000 0.869 421 G HN 0.193 nan 8.290 nan 0.000 0.502 422 K N -0.264 120.064 120.400 -0.119 0.000 2.154 422 K HA 0.771 5.093 4.320 0.004 0.000 0.264 422 K C 1.576 178.142 176.600 -0.057 0.000 1.008 422 K CA 0.399 56.647 56.287 -0.065 0.000 0.937 422 K CB 0.763 33.242 32.500 -0.035 0.000 1.002 422 K HN 0.440 nan 8.250 nan 0.000 0.469 423 A N 1.720 124.521 122.820 -0.031 0.000 1.898 423 A HA -0.033 4.290 4.320 0.004 0.000 0.216 423 A C 0.651 178.238 177.584 0.005 0.000 1.181 423 A CA 1.919 53.946 52.037 -0.017 0.000 0.620 423 A CB -0.694 18.302 19.000 -0.008 0.000 0.819 423 A HN 0.778 nan 8.150 nan 0.000 0.442 424 T N -4.646 109.916 114.554 0.013 0.000 2.930 424 T HA 0.587 4.940 4.350 0.004 0.000 0.290 424 T C -0.788 173.933 174.700 0.035 0.000 1.052 424 T CA -0.871 61.246 62.100 0.030 0.000 1.017 424 T CB 1.602 70.487 68.868 0.028 0.000 1.137 424 T HN 0.247 nan 8.240 nan 0.000 0.511 425 C N 1.123 120.450 119.300 0.045 0.000 2.482 425 C HA 0.756 5.219 4.460 0.004 0.000 0.317 425 C C 1.906 176.913 174.990 0.027 0.000 1.197 425 C CA -0.398 58.645 59.018 0.041 0.000 1.432 425 C CB 0.970 28.752 27.740 0.071 0.000 2.062 425 C HN 1.204 nan 8.230 nan 0.000 0.471 426 G N 1.916 110.723 108.800 0.012 0.000 2.453 426 G HA2 0.016 3.979 3.960 0.004 0.000 0.215 426 G HA3 0.016 3.979 3.960 0.004 0.000 0.215 426 G C 0.207 175.105 174.900 -0.003 0.000 1.201 426 G CA 1.823 46.928 45.100 0.008 0.000 0.784 426 G HN 0.876 nan 8.290 nan 0.000 0.545 427 D N -2.134 118.252 120.400 -0.022 0.000 2.781 427 D HA 0.475 5.118 4.640 0.004 0.000 0.295 427 D C -0.971 175.307 176.300 -0.037 0.000 1.143 427 D CA -0.868 53.111 54.000 -0.035 0.000 1.076 427 D CB 1.313 42.081 40.800 -0.053 0.000 1.444 427 D HN 0.044 nan 8.370 nan 0.000 0.567 428 V N 0.596 120.487 119.914 -0.037 0.000 2.384 428 V HA 0.371 4.494 4.120 0.004 0.000 0.287 428 V C -0.930 175.132 176.094 -0.054 0.000 1.020 428 V CA -0.775 61.492 62.300 -0.056 0.000 0.850 428 V CB 1.372 33.174 31.823 -0.036 0.000 0.987 428 V HN 0.471 nan 8.190 nan 0.000 0.436 429 D N 4.250 124.560 120.400 -0.151 0.000 2.473 429 D HA 0.313 4.955 4.640 0.004 0.000 0.226 429 D C -0.484 175.804 176.300 -0.021 0.000 1.089 429 D CA -0.058 53.787 54.000 -0.258 0.000 0.883 429 D CB 2.076 42.314 40.800 -0.938 0.000 1.029 429 D HN 0.257 nan 8.370 nan 0.000 0.517 430 V N 3.407 123.483 119.914 0.270 0.000 2.333 430 V HA 0.181 4.303 4.120 0.004 0.000 0.274 430 V C 0.097 176.436 176.094 0.408 0.000 1.028 430 V CA -0.801 61.654 62.300 0.260 0.000 0.851 430 V CB 1.380 33.293 31.823 0.149 0.000 1.000 430 V HN 0.313 nan 8.190 nan 0.000 0.456 431 L N 7.762 129.221 121.223 0.394 0.000 2.289 431 L HA 0.675 5.017 4.340 0.004 0.000 0.285 431 L C -0.479 176.541 176.870 0.250 0.000 1.049 431 L CA 0.333 55.374 54.840 0.337 0.000 0.804 431 L CB 0.925 43.234 42.059 0.417 0.000 1.195 431 L HN 0.520 nan 8.230 nan 0.000 0.428 432 I N 4.335 125.026 120.570 0.202 0.000 2.608 432 I HA 0.606 4.778 4.170 0.004 0.000 0.295 432 I C -0.064 176.147 176.117 0.156 0.000 1.049 432 I CA -0.388 61.010 61.300 0.164 0.000 1.063 432 I CB 2.213 40.296 38.000 0.138 0.000 1.248 432 I HN 0.674 nan 8.210 nan 0.000 0.424 433 T N 2.386 117.003 114.554 0.104 0.000 2.645 433 T HA 0.432 4.784 4.350 0.004 0.000 0.300 433 T C -1.978 172.814 174.700 0.153 0.000 1.210 433 T CA -0.415 61.749 62.100 0.107 0.000 1.034 433 T CB 1.628 70.467 68.868 -0.047 0.000 1.537 433 T HN 0.642 nan 8.240 nan 0.000 0.492 434 H N 0.510 119.666 119.070 0.144 0.000 2.966 434 H HA 0.351 4.910 4.556 0.004 0.000 0.347 434 H C -2.421 172.864 175.328 -0.071 0.000 1.048 434 H CA -1.531 54.555 56.048 0.063 0.000 1.295 434 H CB 2.576 32.389 29.762 0.084 0.000 1.744 434 H HN 0.289 nan 8.280 nan 0.000 0.513 435 P HA -0.165 nan 4.420 nan 0.000 0.217 435 P C 1.190 178.236 177.300 -0.423 0.000 1.148 435 P CA 1.461 64.007 63.100 -0.923 0.000 0.828 435 P CB 0.423 31.802 31.700 -0.536 0.000 0.783 436 D N -0.198 120.282 120.400 0.134 0.000 2.092 436 D HA -0.134 4.508 4.640 0.004 0.000 0.193 436 D C 1.462 177.760 176.300 -0.004 0.000 0.994 436 D CA 2.241 56.251 54.000 0.017 0.000 0.828 436 D CB -0.984 39.714 40.800 -0.169 0.000 0.963 436 D HN 0.173 nan 8.370 nan 0.000 0.450 437 G N -1.937 106.926 108.800 0.106 0.000 2.132 437 G HA2 -0.149 3.813 3.960 0.004 0.000 0.228 437 G HA3 -0.149 3.813 3.960 0.004 0.000 0.228 437 G C 0.892 175.865 174.900 0.122 0.000 1.000 437 G CA 1.146 46.393 45.100 0.245 0.000 0.693 437 G HN 0.816 nan 8.290 nan 0.000 0.515 438 R N -1.535 118.859 120.500 -0.177 0.000 2.599 438 R HA 0.589 4.932 4.340 0.004 0.000 0.248 438 R C 2.017 177.986 176.300 -0.553 0.000 0.970 438 R CA 1.537 57.386 56.100 -0.419 0.000 1.188 438 R CB -0.658 29.516 30.300 -0.210 0.000 1.736 438 R HN 0.687 nan 8.270 nan 0.000 0.504 439 S N 1.106 116.508 115.700 -0.496 0.000 2.489 439 S HA -0.062 4.410 4.470 0.004 0.000 0.228 439 S C 1.646 176.127 174.600 -0.197 0.000 0.995 439 S CA 0.771 58.713 58.200 -0.429 0.000 0.934 439 S CB -0.420 62.271 63.200 -0.847 0.000 0.771 439 S HN 0.868 nan 8.310 nan 0.000 0.522 440 H N 0.451 119.529 119.070 0.013 0.000 2.561 440 H HA 0.113 4.672 4.556 0.004 0.000 0.278 440 H C 0.993 176.367 175.328 0.077 0.000 1.014 440 H CA 0.517 56.623 56.048 0.098 0.000 1.211 440 H CB -0.602 29.239 29.762 0.131 0.000 1.365 440 H HN 0.287 nan 8.280 nan 0.000 0.594 441 R N 1.840 122.233 120.500 -0.178 0.000 2.435 441 R HA 0.220 4.562 4.340 0.004 0.000 0.325 441 R C 1.539 177.846 176.300 0.012 0.000 1.149 441 R CA 0.679 56.740 56.100 -0.065 0.000 0.995 441 R CB -1.842 28.361 30.300 -0.162 0.000 1.008 441 R HN 0.696 nan 8.270 nan 0.000 0.470 442 G N -0.000 108.851 108.800 0.085 0.000 2.189 442 G HA2 -0.219 3.743 3.960 0.004 0.000 0.267 442 G HA3 -0.219 3.743 3.960 0.004 0.000 0.267 442 G C 1.486 176.429 174.900 0.072 0.000 0.975 442 G CA 1.063 46.209 45.100 0.075 0.000 0.644 442 G HN 1.905 nan 8.290 nan 0.000 0.537 443 I N -0.554 120.057 120.570 0.068 0.000 2.530 443 I HA 0.280 4.452 4.170 0.004 0.000 0.257 443 I C 2.306 178.453 176.117 0.049 0.000 1.179 443 I CA 2.348 63.648 61.300 -0.001 0.000 1.440 443 I CB -1.209 36.827 38.000 0.059 0.000 1.087 443 I HN 0.434 nan 8.210 nan 0.000 0.440 444 F N 1.248 121.207 119.950 0.015 0.000 2.032 444 F HA -0.387 4.142 4.527 0.004 0.000 0.297 444 F C 3.022 178.810 175.800 -0.020 0.000 1.125 444 F CA 3.059 61.074 58.000 0.025 0.000 1.202 444 F CB -0.546 38.480 39.000 0.042 0.000 0.958 444 F HN 0.285 nan 8.300 nan 0.000 0.491 445 S N -0.065 115.781 115.700 0.242 0.000 2.369 445 S HA -0.306 4.166 4.470 0.004 0.000 0.225 445 S C 2.226 176.811 174.600 -0.026 0.000 1.043 445 S CA 1.931 60.198 58.200 0.110 0.000 1.074 445 S CB -0.519 62.722 63.200 0.069 0.000 0.962 445 S HN 0.465 nan 8.310 nan 0.000 0.433 446 R N -0.067 120.357 120.500 -0.126 0.000 2.117 446 R HA -0.100 4.242 4.340 0.004 0.000 0.243 446 R C 2.374 178.584 176.300 -0.151 0.000 1.143 446 R CA 1.601 57.544 56.100 -0.261 0.000 0.968 446 R CB -0.561 29.378 30.300 -0.603 0.000 0.863 446 R HN 0.474 nan 8.270 nan 0.000 0.444 447 L N 0.825 122.020 121.223 -0.047 0.000 2.027 447 L HA -0.116 4.227 4.340 0.004 0.000 0.206 447 L C 1.905 178.772 176.870 -0.004 0.000 1.074 447 L CA 1.588 56.537 54.840 0.182 0.000 0.745 447 L CB -0.290 41.825 42.059 0.092 0.000 0.898 447 L HN 0.118 nan 8.230 nan 0.000 0.433 448 L N -0.529 120.609 121.223 -0.141 0.000 2.017 448 L HA -0.227 4.115 4.340 0.004 0.000 0.208 448 L C 2.379 179.212 176.870 -0.063 0.000 1.073 448 L CA 1.713 56.440 54.840 -0.189 0.000 0.745 448 L CB -0.913 41.001 42.059 -0.242 0.000 0.894 448 L HN 0.342 nan 8.230 nan 0.000 0.432 449 D N -0.414 119.973 120.400 -0.023 0.000 2.133 449 D HA -0.224 4.419 4.640 0.004 0.000 0.195 449 D C 2.353 178.674 176.300 0.034 0.000 0.997 449 D CA 1.640 55.645 54.000 0.009 0.000 0.840 449 D CB 0.052 40.854 40.800 0.004 0.000 0.947 449 D HN 0.119 nan 8.370 nan 0.000 0.452 450 S N -1.096 114.642 115.700 0.062 0.000 2.359 450 S HA -0.108 4.364 4.470 0.004 0.000 0.224 450 S C 2.131 176.771 174.600 0.068 0.000 1.035 450 S CA 1.072 59.328 58.200 0.093 0.000 1.018 450 S CB -0.416 62.899 63.200 0.191 0.000 0.876 450 S HN 0.356 nan 8.310 nan 0.000 0.448 451 L N 0.664 121.926 121.223 0.064 0.000 2.201 451 L HA 0.003 4.345 4.340 0.004 0.000 0.212 451 L C 2.860 179.811 176.870 0.134 0.000 1.105 451 L CA 0.909 55.818 54.840 0.114 0.000 0.775 451 L CB -0.402 41.752 42.059 0.158 0.000 0.913 451 L HN 0.265 nan 8.230 nan 0.000 0.440 452 R N -0.323 120.222 120.500 0.076 0.000 2.075 452 R HA -0.185 4.157 4.340 0.004 0.000 0.232 452 R C 2.238 178.580 176.300 0.070 0.000 1.126 452 R CA 1.270 57.411 56.100 0.069 0.000 0.963 452 R CB -0.301 30.028 30.300 0.048 0.000 0.858 452 R HN 0.432 nan 8.270 nan 0.000 0.435 453 Q N 1.690 121.526 119.800 0.061 0.000 2.014 453 Q HA -0.232 4.110 4.340 0.004 0.000 0.207 453 Q C 1.562 177.596 176.000 0.057 0.000 0.993 453 Q CA 2.299 58.133 55.803 0.052 0.000 0.850 453 Q CB -0.056 28.709 28.738 0.046 0.000 0.916 453 Q HN 0.512 nan 8.270 nan 0.000 0.417 454 E N -1.145 119.094 120.200 0.066 0.000 2.515 454 E HA 0.009 4.362 4.350 0.004 0.000 0.201 454 E C 0.937 177.594 176.600 0.095 0.000 1.071 454 E CA 0.468 56.908 56.400 0.067 0.000 0.880 454 E CB -0.153 29.576 29.700 0.050 0.000 0.828 454 E HN 0.615 nan 8.360 nan 0.000 0.540 455 G N 1.092 109.954 108.800 0.104 0.000 2.143 455 G HA2 -0.367 3.595 3.960 0.004 0.000 0.248 455 G HA3 -0.367 3.595 3.960 0.004 0.000 0.248 455 G C 0.285 175.263 174.900 0.130 0.000 0.991 455 G CA 0.315 45.474 45.100 0.098 0.000 0.689 455 G HN 0.429 nan 8.290 nan 0.000 0.522 456 F N 0.435 120.392 119.950 0.011 0.000 2.128 456 F HA 0.366 4.896 4.527 0.005 0.000 0.295 456 F C 1.448 177.266 175.800 0.029 0.000 1.100 456 F CA 0.742 58.746 58.000 0.007 0.000 1.260 456 F CB 0.043 39.038 39.000 -0.008 0.000 1.009 456 F HN 0.128 nan 8.300 nan 0.000 0.476 457 L N 1.563 122.768 121.223 -0.030 0.000 2.313 457 L HA 0.158 4.500 4.340 0.004 0.000 0.282 457 L C 1.485 178.352 176.870 -0.005 0.000 1.092 457 L CA 0.236 55.028 54.840 -0.079 0.000 0.831 457 L CB 1.147 43.227 42.059 0.036 0.000 1.159 457 L HN 0.238 nan 8.230 nan 0.000 0.442 458 T N -1.957 112.597 114.554 -0.001 0.000 3.039 458 T HA 0.143 4.496 4.350 0.004 0.000 0.250 458 T C 0.407 175.153 174.700 0.077 0.000 1.052 458 T CA 0.108 62.251 62.100 0.071 0.000 1.125 458 T CB 0.431 69.398 68.868 0.165 0.000 0.908 458 T HN 0.481 nan 8.240 nan 0.000 0.473 459 D N 1.203 121.643 120.400 0.067 0.000 2.736 459 D HA 0.367 5.010 4.640 0.004 0.000 0.223 459 D C -1.761 174.572 176.300 0.055 0.000 1.231 459 D CA -0.482 53.555 54.000 0.062 0.000 0.818 459 D CB 2.284 43.123 40.800 0.064 0.000 1.587 459 D HN 0.168 nan 8.370 nan 0.000 0.463 460 D N 1.443 121.877 120.400 0.058 0.000 2.168 460 D HA 0.331 4.973 4.640 0.004 0.000 0.246 460 D C 0.955 177.198 176.300 -0.095 0.000 1.050 460 D CA -0.405 53.620 54.000 0.041 0.000 0.857 460 D CB 2.632 43.536 40.800 0.174 0.000 1.169 460 D HN 0.221 nan 8.370 nan 0.000 0.453 461 L N 0.537 121.602 121.223 -0.264 0.000 2.445 461 L HA 0.230 4.573 4.340 0.004 0.000 0.207 461 L C 0.181 176.972 176.870 -0.132 0.000 1.053 461 L CA 0.365 55.019 54.840 -0.311 0.000 0.841 461 L CB 0.542 42.110 42.059 -0.819 0.000 1.074 461 L HN 0.116 nan 8.230 nan 0.000 0.479 462 V N 0.347 120.164 119.914 -0.161 0.000 2.733 462 V HA 0.327 4.449 4.120 0.004 0.000 0.306 462 V C -1.054 175.062 176.094 0.037 0.000 1.084 462 V CA -0.744 61.544 62.300 -0.019 0.000 0.905 462 V CB 2.094 33.939 31.823 0.036 0.000 1.010 462 V HN 0.129 nan 8.190 nan 0.000 0.424 463 K N 3.241 123.716 120.400 0.125 0.000 2.675 463 K HA 0.623 4.946 4.320 0.004 0.000 0.224 463 K C 0.135 176.789 176.600 0.091 0.000 1.003 463 K CA -0.295 56.125 56.287 0.222 0.000 1.034 463 K CB 2.079 34.736 32.500 0.262 0.000 1.218 463 K HN 0.860 nan 8.250 nan 0.000 0.507 471 T N -0.915 113.406 114.554 -0.389 0.000 3.043 471 T HA 0.313 4.665 4.350 0.004 0.000 0.272 471 T C 0.237 174.865 174.700 -0.119 0.000 0.990 471 T CA -0.252 61.683 62.100 -0.275 0.000 0.897 471 T CB 0.848 69.667 68.868 -0.082 0.000 1.111 471 T HN -0.108 nan 8.240 nan 0.000 0.529 472 K N 0.400 120.728 120.400 -0.120 0.000 2.397 472 K HA 0.513 4.836 4.320 0.004 0.000 0.253 472 K C -2.208 174.574 176.600 0.304 0.000 0.932 472 K CA -0.976 55.380 56.287 0.116 0.000 0.795 472 K CB 2.079 34.611 32.500 0.053 0.000 1.159 472 K HN 0.218 nan 8.250 nan 0.000 0.424 473 Y N 5.297 125.810 120.300 0.356 0.000 2.338 473 Y HA 0.413 4.966 4.550 0.005 0.000 0.333 473 Y C -1.788 174.228 175.900 0.194 0.000 0.968 473 Y CA -0.841 57.455 58.100 0.326 0.000 1.123 473 Y CB 1.138 39.860 38.460 0.437 0.000 1.165 473 Y HN 0.452 nan 8.280 nan 0.000 0.452 474 L N 7.136 127.988 121.223 -0.618 0.000 2.305 474 L HA 0.890 5.232 4.340 0.004 0.000 0.284 474 L C 0.208 176.447 176.870 -1.051 0.000 1.013 474 L CA -0.625 53.861 54.840 -0.589 0.000 0.819 474 L CB 1.418 43.359 42.059 -0.197 0.000 1.227 474 L HN 0.893 nan 8.230 nan 0.000 0.417 475 G N 2.154 110.481 108.800 -0.787 0.000 2.749 475 G HA2 0.682 4.644 3.960 0.004 0.000 0.300 475 G HA3 0.682 4.644 3.960 0.004 0.000 0.300 475 G C -1.708 173.060 174.900 -0.220 0.000 1.352 475 G CA -0.453 44.370 45.100 -0.461 0.000 0.789 475 G HN 0.205 nan 8.290 nan 0.000 0.509 476 V N 0.069 119.928 119.914 -0.092 0.000 2.531 476 V HA 0.570 4.692 4.120 0.004 0.000 0.301 476 V C 0.301 176.327 176.094 -0.113 0.000 1.034 476 V CA -0.801 61.448 62.300 -0.085 0.000 0.865 476 V CB 0.544 32.343 31.823 -0.041 0.000 0.995 476 V HN 1.250 nan 8.190 nan 0.000 0.424 477 C N 3.632 122.799 119.300 -0.223 0.000 2.822 477 C HA 1.004 5.467 4.460 0.004 0.000 0.341 477 C C -0.434 174.312 174.990 -0.406 0.000 1.301 477 C CA -0.968 57.732 59.018 -0.532 0.000 1.706 477 C CB 1.940 29.001 27.740 -1.131 0.000 2.178 477 C HN 1.063 nan 8.230 nan 0.000 0.481 478 R N 0.911 121.112 120.500 -0.499 0.000 2.522 478 R HA 0.584 4.927 4.340 0.004 0.000 0.273 478 R C -1.648 174.615 176.300 -0.061 0.000 1.133 478 R CA -0.578 55.353 56.100 -0.280 0.000 0.969 478 R CB 1.071 31.124 30.300 -0.413 0.000 1.235 478 R HN 0.934 nan 8.270 nan 0.000 0.433 479 L N 5.344 126.608 121.223 0.068 0.000 2.439 479 L HA 0.384 4.727 4.340 0.004 0.000 0.269 479 L C -1.581 175.331 176.870 0.069 0.000 1.179 479 L CA -1.661 53.280 54.840 0.168 0.000 0.828 479 L CB 0.411 42.549 42.059 0.132 0.000 1.106 479 L HN 0.503 nan 8.230 nan 0.000 0.467 480 P HA 0.237 nan 4.420 nan 0.000 0.271 480 P C 0.050 177.361 177.300 0.018 0.000 1.233 480 P CA 0.198 63.321 63.100 0.038 0.000 0.789 480 P CB 0.854 32.577 31.700 0.037 0.000 0.951 481 G N 0.812 109.618 108.800 0.009 0.000 2.592 481 G HA2 -0.018 3.945 3.960 0.004 0.000 0.684 481 G HA3 -0.018 3.945 3.960 0.004 0.000 0.684 481 G C -3.126 171.774 174.900 0.000 0.000 1.291 481 G CA -0.872 44.231 45.100 0.006 0.000 0.891 481 G HN 0.516 nan 8.290 nan 0.000 0.544 482 P HA 0.503 nan 4.420 nan 0.000 0.276 482 P C 1.029 178.330 177.300 0.001 0.000 1.261 482 P CA 1.279 64.380 63.100 0.002 0.000 0.800 482 P CB 0.663 32.366 31.700 0.005 0.000 1.066 483 G N -0.130 108.672 108.800 0.003 0.000 2.225 483 G HA2 -0.226 3.736 3.960 0.004 0.000 0.267 483 G HA3 -0.226 3.736 3.960 0.004 0.000 0.267 483 G C -0.024 174.876 174.900 -0.001 0.000 1.024 483 G CA -0.167 44.936 45.100 0.005 0.000 0.784 483 G HN 0.485 nan 8.290 nan 0.000 0.507 484 R N -0.115 120.375 120.500 -0.016 0.000 2.346 484 R HA 0.540 4.883 4.340 0.004 0.000 0.311 484 R C 0.488 176.749 176.300 -0.066 0.000 0.983 484 R CA -0.695 55.382 56.100 -0.038 0.000 0.880 484 R CB 1.004 31.271 30.300 -0.054 0.000 1.100 484 R HN 0.201 nan 8.270 nan 0.000 0.453 485 R N 1.173 121.645 120.500 -0.047 0.000 2.607 485 R HA 0.339 4.681 4.340 0.004 0.000 0.261 485 R C -0.158 176.078 176.300 -0.107 0.000 1.051 485 R CA -0.978 55.106 56.100 -0.027 0.000 1.110 485 R CB 0.285 30.610 30.300 0.042 0.000 1.158 485 R HN 0.538 nan 8.270 nan 0.000 0.543 486 H N 0.894 119.946 119.070 -0.031 0.000 2.646 486 H HA 0.279 4.838 4.556 0.005 0.000 0.325 486 H C 0.087 175.397 175.328 -0.030 0.000 1.075 486 H CA 0.211 56.193 56.048 -0.110 0.000 1.421 486 H CB 0.671 30.223 29.762 -0.349 0.000 1.461 486 H HN -0.063 nan 8.280 nan 0.000 0.525 487 R N 2.730 123.257 120.500 0.045 0.000 2.637 487 R HA 0.390 4.732 4.340 0.004 0.000 0.291 487 R C -0.179 176.109 176.300 -0.020 0.000 0.963 487 R CA -0.950 55.175 56.100 0.042 0.000 0.901 487 R CB 1.646 31.948 30.300 0.002 0.000 1.160 487 R HN 0.665 nan 8.270 nan 0.000 0.457 488 R N 1.397 121.842 120.500 -0.092 0.000 2.442 488 R HA 0.247 4.589 4.340 0.004 0.000 0.291 488 R C -0.221 176.008 176.300 -0.118 0.000 1.069 488 R CA -0.433 55.523 56.100 -0.240 0.000 1.022 488 R CB 0.376 30.436 30.300 -0.399 0.000 0.976 488 R HN 0.189 nan 8.270 nan 0.000 0.443 489 L N 2.898 124.063 121.223 -0.097 0.000 2.356 489 L HA 0.406 4.749 4.340 0.004 0.000 0.277 489 L C -1.434 175.471 176.870 0.058 0.000 0.996 489 L CA -0.513 54.337 54.840 0.018 0.000 0.822 489 L CB 1.909 44.019 42.059 0.085 0.000 1.256 489 L HN 0.485 nan 8.230 nan 0.000 0.413 490 D N 5.993 126.475 120.400 0.136 0.000 2.391 490 D HA 0.590 5.233 4.640 0.004 0.000 0.245 490 D C -0.687 175.840 176.300 0.378 0.000 1.069 490 D CA 0.306 54.454 54.000 0.246 0.000 0.831 490 D CB 2.036 43.023 40.800 0.310 0.000 1.204 490 D HN 0.409 nan 8.370 nan 0.000 0.503 491 I N 2.817 123.624 120.570 0.394 0.000 2.466 491 I HA 0.439 4.611 4.170 0.004 0.000 0.289 491 I C -0.216 176.089 176.117 0.313 0.000 1.026 491 I CA -1.014 60.492 61.300 0.343 0.000 1.078 491 I CB 1.794 39.937 38.000 0.238 0.000 1.249 491 I HN 0.248 nan 8.210 nan 0.000 0.429 492 I N 3.850 124.512 120.570 0.154 0.000 2.569 492 I HA 0.737 4.909 4.170 0.004 0.000 0.296 492 I C -1.096 175.132 176.117 0.184 0.000 1.028 492 I CA -0.960 60.403 61.300 0.105 0.000 1.082 492 I CB 2.149 40.007 38.000 -0.238 0.000 1.264 492 I HN 0.150 nan 8.210 nan 0.000 0.429 493 V N 5.839 125.912 119.914 0.266 0.000 2.459 493 V HA 0.645 4.767 4.120 0.004 0.000 0.295 493 V C 0.023 176.165 176.094 0.081 0.000 1.029 493 V CA -0.508 61.930 62.300 0.230 0.000 0.874 493 V CB 1.753 33.818 31.823 0.404 0.000 0.985 493 V HN 0.703 nan 8.190 nan 0.000 0.438 494 V N 3.320 123.253 119.914 0.030 0.000 2.962 494 V HA 0.765 4.887 4.120 0.004 0.000 0.313 494 V C -2.940 173.030 176.094 -0.206 0.000 1.099 494 V CA -2.947 59.318 62.300 -0.058 0.000 0.971 494 V CB 2.156 34.000 31.823 0.035 0.000 1.028 494 V HN 0.641 nan 8.190 nan 0.000 0.430 495 P HA 0.160 nan 4.420 nan 0.000 0.268 495 P C -0.075 177.261 177.300 0.061 0.000 1.205 495 P CA 0.214 63.153 63.100 -0.270 0.000 0.771 495 P CB 0.218 31.859 31.700 -0.099 0.000 0.858 496 Y N 2.741 123.084 120.300 0.072 0.000 2.315 496 Y HA -0.258 4.295 4.550 0.004 0.000 0.288 496 Y C 2.213 178.196 175.900 0.139 0.000 1.154 496 Y CA 2.364 60.510 58.100 0.077 0.000 1.229 496 Y CB -0.443 38.059 38.460 0.070 0.000 0.980 496 Y HN 0.366 nan 8.280 nan 0.000 0.540 497 S N -0.943 114.867 115.700 0.184 0.000 2.474 497 S HA -0.137 4.336 4.470 0.004 0.000 0.235 497 S C 1.277 175.921 174.600 0.074 0.000 0.997 497 S CA 1.315 59.592 58.200 0.127 0.000 0.949 497 S CB -0.285 62.993 63.200 0.129 0.000 0.766 497 S HN 0.653 nan 8.310 nan 0.000 0.517 498 E N -0.373 119.872 120.200 0.075 0.000 2.501 498 E HA 0.243 4.595 4.350 0.004 0.000 0.201 498 E C 0.733 177.386 176.600 0.088 0.000 1.016 498 E CA -0.409 56.037 56.400 0.076 0.000 0.920 498 E CB -0.052 29.706 29.700 0.097 0.000 1.023 498 E HN 0.441 nan 8.360 nan 0.000 0.474 499 F N 2.650 122.514 119.950 -0.143 0.000 2.043 499 F HA -0.280 4.250 4.527 0.004 0.000 0.297 499 F C 2.280 178.036 175.800 -0.073 0.000 1.121 499 F CA 1.834 59.734 58.000 -0.168 0.000 1.199 499 F CB -0.694 38.045 39.000 -0.435 0.000 0.968 499 F HN 0.045 nan 8.300 nan 0.000 0.478 500 A N -0.563 122.153 122.820 -0.173 0.000 1.892 500 A HA -0.284 4.039 4.320 0.004 0.000 0.218 500 A C 2.489 180.005 177.584 -0.112 0.000 1.188 500 A CA 2.142 54.056 52.037 -0.204 0.000 0.631 500 A CB -1.675 17.289 19.000 -0.061 0.000 0.822 500 A HN 0.586 nan 8.150 nan 0.000 0.447 501 C N -1.401 117.874 119.300 -0.042 0.000 2.446 501 C HA 0.126 4.589 4.460 0.004 0.000 0.277 501 C C 3.357 178.362 174.990 0.026 0.000 1.275 501 C CA 0.626 59.638 59.018 -0.011 0.000 1.727 501 C CB -1.350 26.383 27.740 -0.012 0.000 2.010 501 C HN 0.717 nan 8.230 nan 0.000 0.486 502 A N 0.176 123.008 122.820 0.019 0.000 1.892 502 A HA -0.202 4.120 4.320 0.004 0.000 0.218 502 A C 2.033 179.700 177.584 0.139 0.000 1.188 502 A CA 1.882 53.974 52.037 0.091 0.000 0.631 502 A CB -0.766 18.285 19.000 0.084 0.000 0.822 502 A HN 0.482 nan 8.150 nan 0.000 0.447 503 L N -0.937 120.270 121.223 -0.027 0.000 2.017 503 L HA -0.129 4.213 4.340 0.004 0.000 0.208 503 L C 2.321 179.209 176.870 0.030 0.000 1.073 503 L CA 2.093 56.898 54.840 -0.059 0.000 0.745 503 L CB -0.687 41.165 42.059 -0.345 0.000 0.894 503 L HN 0.401 nan 8.230 nan 0.000 0.432 504 L N -1.494 119.751 121.223 0.036 0.000 2.046 504 L HA -0.243 4.100 4.340 0.004 0.000 0.208 504 L C 2.408 179.349 176.870 0.119 0.000 1.077 504 L CA 2.032 56.922 54.840 0.083 0.000 0.747 504 L CB -0.985 41.112 42.059 0.063 0.000 0.896 504 L HN 0.516 nan 8.230 nan 0.000 0.432 505 Y N -0.696 119.624 120.300 0.034 0.000 2.089 505 Y HA -0.275 4.277 4.550 0.003 0.000 0.282 505 Y C 2.230 178.223 175.900 0.154 0.000 1.139 505 Y CA 1.864 59.995 58.100 0.052 0.000 1.123 505 Y CB -1.040 37.421 38.460 0.002 0.000 0.980 505 Y HN 0.186 nan 8.280 nan 0.000 0.493 506 F N 0.351 120.025 119.950 -0.459 0.000 2.546 506 F HA -0.145 4.384 4.527 0.003 0.000 0.298 506 F C 1.704 177.329 175.800 -0.292 0.000 1.120 506 F CA 1.106 58.778 58.000 -0.547 0.000 1.456 506 F CB 0.168 39.068 39.000 -0.167 0.000 1.088 506 F HN 0.154 nan 8.300 nan 0.000 0.572 507 T N -0.591 113.887 114.554 -0.126 0.000 3.010 507 T HA 0.245 4.598 4.350 0.004 0.000 0.252 507 T C 1.106 175.705 174.700 -0.168 0.000 1.047 507 T CA 0.727 62.739 62.100 -0.146 0.000 1.140 507 T CB -0.339 68.485 68.868 -0.074 0.000 0.885 507 T HN 0.523 nan 8.240 nan 0.000 0.464 508 G N 1.706 110.434 108.800 -0.121 0.000 2.562 508 G HA2 -0.245 3.717 3.960 0.004 0.000 0.250 508 G HA3 -0.245 3.717 3.960 0.004 0.000 0.250 508 G C 0.305 175.120 174.900 -0.140 0.000 1.269 508 G CA -0.147 44.903 45.100 -0.084 0.000 0.919 508 G HN 1.001 nan 8.290 nan 0.000 0.574 509 S N 0.016 115.606 115.700 -0.183 0.000 2.626 509 S HA 0.638 5.111 4.470 0.004 0.000 0.257 509 S C 1.984 176.561 174.600 -0.038 0.000 1.288 509 S CA 0.819 58.968 58.200 -0.086 0.000 0.980 509 S CB 1.081 64.263 63.200 -0.029 0.000 0.975 509 S HN 2.366 nan 8.310 nan 0.000 0.577 510 A N 0.373 123.168 122.820 -0.041 0.000 1.883 510 A HA -0.114 4.209 4.320 0.004 0.000 0.217 510 A C 1.997 179.516 177.584 -0.108 0.000 1.186 510 A CA 2.072 54.055 52.037 -0.091 0.000 0.624 510 A CB -1.800 17.109 19.000 -0.152 0.000 0.822 510 A HN 0.991 nan 8.150 nan 0.000 0.444 511 H N -2.493 116.603 119.070 0.043 0.000 2.457 511 H HA -0.035 4.524 4.556 0.004 0.000 0.294 511 H C 1.689 176.973 175.328 -0.072 0.000 1.064 511 H CA 1.616 57.732 56.048 0.112 0.000 1.330 511 H CB -0.216 29.731 29.762 0.309 0.000 1.395 511 H HN 0.626 nan 8.280 nan 0.000 0.541 512 F N 1.343 121.000 119.950 -0.487 0.000 2.113 512 F HA -0.219 4.310 4.527 0.004 0.000 0.297 512 F C 1.927 177.444 175.800 -0.471 0.000 1.103 512 F CA 1.058 58.436 58.000 -1.036 0.000 1.248 512 F CB -0.033 38.326 39.000 -1.068 0.000 0.999 512 F HN 0.045 nan 8.300 nan 0.000 0.475 513 N N 0.829 119.358 118.700 -0.286 0.000 2.069 513 N HA -0.172 4.571 4.740 0.004 0.000 0.191 513 N C 1.861 177.238 175.510 -0.222 0.000 1.031 513 N CA 1.658 54.556 53.050 -0.252 0.000 0.852 513 N CB -0.509 37.957 38.487 -0.035 0.000 1.018 513 N HN 0.334 nan 8.380 nan 0.000 0.423 514 R N 0.130 120.556 120.500 -0.123 0.000 2.105 514 R HA -0.053 4.289 4.340 0.004 0.000 0.239 514 R C 2.365 178.632 176.300 -0.056 0.000 1.135 514 R CA 1.377 57.446 56.100 -0.052 0.000 0.967 514 R CB -0.420 29.888 30.300 0.013 0.000 0.861 514 R HN 0.190 nan 8.270 nan 0.000 0.442 515 S N 0.816 116.472 115.700 -0.074 0.000 2.355 515 S HA -0.183 4.290 4.470 0.004 0.000 0.222 515 S C 1.985 176.493 174.600 -0.152 0.000 1.031 515 S CA 1.346 59.539 58.200 -0.012 0.000 0.993 515 S CB -0.057 63.267 63.200 0.206 0.000 0.859 515 S HN 0.322 nan 8.310 nan 0.000 0.453 516 M N 0.621 119.985 119.600 -0.394 0.000 2.159 516 M HA -0.024 4.458 4.480 0.004 0.000 0.263 516 M C 2.143 178.297 176.300 -0.243 0.000 1.063 516 M CA 1.439 56.488 55.300 -0.418 0.000 1.110 516 M CB -0.093 32.071 32.600 -0.727 0.000 1.374 516 M HN 0.248 nan 8.290 nan 0.000 0.411 517 R N -0.200 120.183 120.500 -0.194 0.000 2.119 517 R HA 0.054 4.396 4.340 0.004 0.000 0.222 517 R C 2.266 178.520 176.300 -0.077 0.000 1.088 517 R CA 1.096 57.125 56.100 -0.119 0.000 0.984 517 R CB -0.423 29.823 30.300 -0.090 0.000 0.884 517 R HN 0.479 nan 8.270 nan 0.000 0.447 518 A N 1.249 124.031 122.820 -0.063 0.000 1.929 518 A HA -0.116 4.207 4.320 0.004 0.000 0.216 518 A C 2.017 179.579 177.584 -0.037 0.000 1.176 518 A CA 0.818 52.833 52.037 -0.036 0.000 0.628 518 A CB -0.330 18.663 19.000 -0.012 0.000 0.816 518 A HN 0.208 nan 8.150 nan 0.000 0.444 519 L N 0.043 121.237 121.223 -0.048 0.000 2.017 519 L HA -0.052 4.291 4.340 0.004 0.000 0.208 519 L C 2.617 179.460 176.870 -0.044 0.000 1.073 519 L CA 2.251 57.067 54.840 -0.040 0.000 0.745 519 L CB -1.047 40.985 42.059 -0.045 0.000 0.894 519 L HN 0.333 nan 8.230 nan 0.000 0.432 520 A N -0.395 122.386 122.820 -0.064 0.000 1.940 520 A HA -0.304 4.018 4.320 0.004 0.000 0.219 520 A C 2.469 180.030 177.584 -0.038 0.000 1.176 520 A CA 2.144 54.148 52.037 -0.055 0.000 0.631 520 A CB -0.689 18.269 19.000 -0.070 0.000 0.814 520 A HN 0.571 nan 8.150 nan 0.000 0.446 521 K N -0.266 120.112 120.400 -0.038 0.000 2.057 521 K HA -0.167 4.156 4.320 0.004 0.000 0.207 521 K C 2.136 178.721 176.600 -0.025 0.000 1.049 521 K CA 2.096 58.366 56.287 -0.029 0.000 0.931 521 K CB -0.463 32.020 32.500 -0.029 0.000 0.714 521 K HN 0.599 nan 8.250 nan 0.000 0.440 522 T N -0.903 113.637 114.554 -0.025 0.000 2.803 522 T HA -0.122 4.231 4.350 0.004 0.000 0.269 522 T C 1.321 176.011 174.700 -0.017 0.000 1.052 522 T CA 1.275 63.363 62.100 -0.021 0.000 1.136 522 T CB -0.193 68.665 68.868 -0.017 0.000 0.864 522 T HN 0.274 nan 8.240 nan 0.000 0.467 523 K N 1.024 121.414 120.400 -0.016 0.000 2.469 523 K HA 0.385 4.707 4.320 0.004 0.000 0.201 523 K C 1.320 177.912 176.600 -0.012 0.000 1.028 523 K CA 0.202 56.482 56.287 -0.012 0.000 1.170 523 K CB -0.041 32.453 32.500 -0.010 0.000 0.874 523 K HN 0.501 nan 8.250 nan 0.000 0.507 524 G N 1.907 110.698 108.800 -0.015 0.000 2.225 524 G HA2 -0.303 3.659 3.960 0.004 0.000 0.267 524 G HA3 -0.303 3.659 3.960 0.004 0.000 0.267 524 G C 0.047 174.939 174.900 -0.014 0.000 1.024 524 G CA 0.605 45.696 45.100 -0.014 0.000 0.784 524 G HN 0.233 nan 8.290 nan 0.000 0.507 525 M N -0.688 118.901 119.600 -0.017 0.000 2.811 525 M HA 0.741 5.223 4.480 0.004 0.000 0.303 525 M C 0.226 176.511 176.300 -0.025 0.000 1.227 525 M CA -0.833 54.456 55.300 -0.019 0.000 0.874 525 M CB 2.367 34.954 32.600 -0.021 0.000 1.681 525 M HN 0.166 nan 8.290 nan 0.000 0.500 526 S N 0.858 116.543 115.700 -0.026 0.000 2.546 526 S HA 0.730 5.203 4.470 0.004 0.000 0.272 526 S C -2.096 172.483 174.600 -0.036 0.000 1.140 526 S CA -0.685 57.497 58.200 -0.030 0.000 0.920 526 S CB 1.404 64.592 63.200 -0.020 0.000 1.083 526 S HN 0.545 nan 8.310 nan 0.000 0.476 527 L N 4.619 125.812 121.223 -0.050 0.000 2.381 527 L HA 0.862 5.205 4.340 0.004 0.000 0.274 527 L C -0.291 176.538 176.870 -0.067 0.000 0.988 527 L CA 0.216 55.019 54.840 -0.062 0.000 0.824 527 L CB 1.699 43.703 42.059 -0.092 0.000 1.263 527 L HN 0.804 nan 8.230 nan 0.000 0.410 528 S N 2.541 118.199 115.700 -0.070 0.000 2.811 528 S HA 0.486 4.958 4.470 0.004 0.000 0.311 528 S C 0.459 174.948 174.600 -0.186 0.000 1.152 528 S CA -0.120 58.003 58.200 -0.129 0.000 0.864 528 S CB 1.091 64.239 63.200 -0.086 0.000 1.226 528 S HN 0.665 nan 8.310 nan 0.000 0.541 529 E N 0.362 120.318 120.200 -0.407 0.000 2.478 529 E HA -0.152 4.200 4.350 0.004 0.000 0.198 529 E C 0.703 177.094 176.600 -0.348 0.000 1.046 529 E CA 1.003 57.145 56.400 -0.429 0.000 0.870 529 E CB -0.485 28.729 29.700 -0.810 0.000 0.818 529 E HN 0.756 nan 8.360 nan 0.000 0.527 530 H N 1.029 120.033 119.070 -0.110 0.000 2.418 530 H HA 0.482 5.040 4.556 0.004 0.000 0.300 530 H C 0.955 176.258 175.328 -0.041 0.000 1.041 530 H CA 1.103 57.110 56.048 -0.069 0.000 1.364 530 H CB 0.749 30.468 29.762 -0.072 0.000 1.439 530 H HN 0.319 nan 8.280 nan 0.000 0.540 531 A N 0.420 123.281 122.820 0.068 0.000 2.567 531 A HA 0.386 4.709 4.320 0.004 0.000 0.291 531 A C -1.964 175.624 177.584 0.006 0.000 1.048 531 A CA -0.708 51.351 52.037 0.037 0.000 0.661 531 A CB 0.805 19.832 19.000 0.045 0.000 1.288 531 A HN 0.073 nan 8.150 nan 0.000 0.424 532 L N 1.207 122.430 121.223 -0.000 0.000 2.272 532 L HA 0.752 5.094 4.340 0.004 0.000 0.289 532 L C -0.103 176.765 176.870 -0.004 0.000 1.032 532 L CA 0.363 55.196 54.840 -0.013 0.000 0.810 532 L CB 1.164 43.212 42.059 -0.019 0.000 1.205 532 L HN 0.629 nan 8.230 nan 0.000 0.422 533 S N 2.613 118.308 115.700 -0.008 0.000 2.621 533 S HA 0.786 5.258 4.470 0.004 0.000 0.302 533 S C -0.322 174.274 174.600 -0.006 0.000 1.093 533 S CA -0.477 57.721 58.200 -0.004 0.000 1.017 533 S CB 1.840 65.038 63.200 -0.004 0.000 1.077 533 S HN 0.785 nan 8.310 nan 0.000 0.517 534 T N -0.108 114.445 114.554 -0.003 0.000 2.804 534 T HA 0.595 4.947 4.350 0.004 0.000 0.290 534 T C -0.399 174.300 174.700 -0.003 0.000 1.099 534 T CA 0.345 62.443 62.100 -0.003 0.000 1.011 534 T CB 0.916 69.784 68.868 0.001 0.000 1.291 534 T HN 1.499 nan 8.240 nan 0.000 0.523 535 A N 0.586 123.404 122.820 -0.003 0.000 2.832 535 A HA -0.105 4.218 4.320 0.004 0.000 0.280 535 A C 0.296 177.877 177.584 -0.004 0.000 1.464 535 A CA 0.878 52.913 52.037 -0.003 0.000 0.804 535 A CB -2.575 16.425 19.000 -0.001 0.000 1.020 535 A HN 0.943 nan 8.150 nan 0.000 0.563 536 V N 0.773 120.683 119.914 -0.006 0.000 2.405 536 V HA 0.306 4.428 4.120 0.004 0.000 0.264 536 V C 0.804 176.894 176.094 -0.007 0.000 1.048 536 V CA 0.045 62.341 62.300 -0.007 0.000 0.966 536 V CB 1.237 33.054 31.823 -0.009 0.000 1.015 536 V HN 0.445 nan 8.190 nan 0.000 0.477 537 V N 7.317 127.228 119.914 -0.005 0.000 2.461 537 V HA 0.431 4.553 4.120 0.004 0.000 0.275 537 V C 0.439 176.531 176.094 -0.003 0.000 1.047 537 V CA -0.363 61.934 62.300 -0.004 0.000 0.955 537 V CB 0.831 32.653 31.823 -0.003 0.000 0.988 537 V HN 0.824 nan 8.190 nan 0.000 0.471 538 R N 3.156 123.654 120.500 -0.004 0.000 2.750 538 R HA 0.457 4.800 4.340 0.004 0.000 0.281 538 R C -0.341 175.960 176.300 0.001 0.000 0.972 538 R CA -0.874 55.226 56.100 0.000 0.000 0.912 538 R CB 1.851 32.149 30.300 -0.004 0.000 1.187 538 R HN 0.848 nan 8.270 nan 0.000 0.464 539 N N -0.216 118.495 118.700 0.018 0.000 2.381 539 N HA 0.044 4.786 4.740 0.004 0.000 0.289 539 N C 0.504 176.000 175.510 -0.023 0.000 1.288 539 N CA -0.220 52.844 53.050 0.024 0.000 0.960 539 N CB -0.269 38.272 38.487 0.089 0.000 1.116 539 N HN 0.381 nan 8.380 nan 0.000 0.557 540 T N -0.945 113.553 114.554 -0.093 0.000 2.915 540 T HA -0.067 4.286 4.350 0.004 0.000 0.269 540 T C 0.680 175.167 174.700 -0.355 0.000 1.071 540 T CA 1.074 63.004 62.100 -0.284 0.000 1.132 540 T CB -0.428 68.158 68.868 -0.471 0.000 0.878 540 T HN 0.506 nan 8.240 nan 0.000 0.479 541 H N -0.108 118.946 119.070 -0.027 0.000 2.520 541 H HA 0.401 4.960 4.556 0.005 0.000 0.284 541 H C 1.901 177.207 175.328 -0.036 0.000 1.037 541 H CA 0.311 56.339 56.048 -0.033 0.000 1.168 541 H CB 0.262 30.007 29.762 -0.027 0.000 1.497 541 H HN 0.497 nan 8.280 nan 0.000 0.547 542 G N 0.937 109.761 108.800 0.040 0.000 2.205 542 G HA2 -0.327 3.635 3.960 0.004 0.000 0.261 542 G HA3 -0.327 3.635 3.960 0.004 0.000 0.261 542 G C 0.549 175.464 174.900 0.025 0.000 0.980 542 G CA 0.214 45.322 45.100 0.015 0.000 0.632 542 G HN 0.444 nan 8.290 nan 0.000 0.533 543 C N 1.193 120.523 119.300 0.051 0.000 2.657 543 C HA 0.492 4.955 4.460 0.004 0.000 0.404 543 C C 1.187 176.190 174.990 0.022 0.000 1.291 543 C CA -0.215 58.824 59.018 0.034 0.000 2.218 543 C CB 0.625 28.388 27.740 0.039 0.000 2.687 543 C HN 0.505 nan 8.230 nan 0.000 0.634 544 K N 1.193 121.600 120.400 0.011 0.000 2.322 544 K HA 0.445 4.768 4.320 0.004 0.000 0.283 544 K C 0.566 177.170 176.600 0.007 0.000 1.042 544 K CA -0.028 56.262 56.287 0.005 0.000 0.958 544 K CB 0.586 33.086 32.500 -0.000 0.000 0.984 544 K HN 0.672 nan 8.250 nan 0.000 0.473 545 V N 1.221 121.138 119.914 0.005 0.000 3.497 545 V HA 0.294 4.416 4.120 0.004 0.000 0.272 545 V C 0.647 176.741 176.094 0.001 0.000 1.474 545 V CA 0.784 63.087 62.300 0.005 0.000 1.025 545 V CB 0.936 32.764 31.823 0.009 0.000 0.820 545 V HN 0.687 nan 8.190 nan 0.000 0.437 546 G N -0.192 108.607 108.800 -0.001 0.000 2.666 546 G HA2 0.570 4.533 3.960 0.004 0.000 0.303 546 G HA3 0.570 4.533 3.960 0.004 0.000 0.303 546 G C -2.159 172.738 174.900 -0.005 0.000 1.412 546 G CA -0.755 44.343 45.100 -0.003 0.000 0.979 546 G HN 0.021 nan 8.290 nan 0.000 0.507 547 P HA 0.101 nan 4.420 nan 0.000 0.214 547 P C 1.404 178.700 177.300 -0.007 0.000 1.162 547 P CA 1.707 64.802 63.100 -0.008 0.000 0.879 547 P CB 0.162 31.856 31.700 -0.010 0.000 0.786 548 G N -0.745 108.052 108.800 -0.005 0.000 2.725 548 G HA2 -0.184 3.778 3.960 0.004 0.000 0.220 548 G HA3 -0.184 3.778 3.960 0.004 0.000 0.220 548 G C -0.919 173.979 174.900 -0.002 0.000 1.357 548 G CA -0.724 44.374 45.100 -0.004 0.000 0.866 548 G HN 0.272 nan 8.290 nan 0.000 0.548 549 R N -1.003 119.497 120.500 0.000 0.000 2.474 549 R HA 0.580 4.923 4.340 0.004 0.000 0.295 549 R C 0.012 176.314 176.300 0.005 0.000 0.980 549 R CA -0.860 55.242 56.100 0.003 0.000 0.934 549 R CB 1.960 32.263 30.300 0.005 0.000 1.101 549 R HN 0.414 nan 8.270 nan 0.000 0.469 550 V N 4.528 124.446 119.914 0.007 0.000 2.555 550 V HA 0.101 4.224 4.120 0.004 0.000 0.286 550 V C 0.475 176.579 176.094 0.016 0.000 1.044 550 V CA -0.078 62.229 62.300 0.011 0.000 1.026 550 V CB 0.679 32.511 31.823 0.015 0.000 0.981 550 V HN 0.497 nan 8.190 nan 0.000 0.480 551 L N 7.209 128.442 121.223 0.016 0.000 2.312 551 L HA 0.402 4.744 4.340 0.004 0.000 0.281 551 L C -2.169 174.718 176.870 0.028 0.000 1.070 551 L CA -1.786 53.066 54.840 0.021 0.000 0.805 551 L CB 1.319 43.389 42.059 0.017 0.000 1.174 551 L HN 0.453 nan 8.230 nan 0.000 0.434 552 P HA 0.080 nan 4.420 nan 0.000 0.271 552 P C -0.667 176.660 177.300 0.045 0.000 1.233 552 P CA -0.107 63.018 63.100 0.042 0.000 0.764 552 P CB 0.466 32.192 31.700 0.044 0.000 0.825 553 T N 0.654 115.236 114.554 0.047 0.000 3.209 553 T HA 0.344 4.696 4.350 0.004 0.000 0.366 553 T C -2.325 172.404 174.700 0.049 0.000 1.293 553 T CA -1.835 60.293 62.100 0.047 0.000 1.417 553 T CB 0.928 69.817 68.868 0.036 0.000 1.013 553 T HN 0.035 nan 8.240 nan 0.000 0.572 554 P HA 0.017 nan 4.420 nan 0.000 0.217 554 P C 0.859 178.196 177.300 0.062 0.000 1.150 554 P CA 1.115 64.259 63.100 0.074 0.000 0.832 554 P CB 0.145 31.896 31.700 0.086 0.000 0.787 555 T N -5.018 109.569 114.554 0.055 0.000 2.887 555 T HA 0.329 4.681 4.350 0.004 0.000 0.292 555 T C 0.846 175.599 174.700 0.087 0.000 1.087 555 T CA -0.811 61.317 62.100 0.046 0.000 1.009 555 T CB 1.740 70.629 68.868 0.035 0.000 1.203 555 T HN -0.119 nan 8.240 nan 0.000 0.518 556 E N 0.218 120.495 120.200 0.129 0.000 2.160 556 E HA -0.140 4.213 4.350 0.004 0.000 0.195 556 E C 1.817 178.716 176.600 0.499 0.000 0.991 556 E CA 1.029 57.605 56.400 0.294 0.000 0.810 556 E CB -0.077 29.870 29.700 0.413 0.000 0.742 556 E HN 0.587 nan 8.360 nan 0.000 0.466 557 K N 0.796 121.402 120.400 0.344 0.000 2.147 557 K HA -0.145 4.178 4.320 0.004 0.000 0.205 557 K C 1.692 178.464 176.600 0.287 0.000 1.049 557 K CA 1.152 57.632 56.287 0.322 0.000 0.936 557 K CB -0.015 32.464 32.500 -0.034 0.000 0.722 557 K HN 0.145 nan 8.250 nan 0.000 0.446 558 D N 0.714 121.222 120.400 0.181 0.000 2.123 558 D HA -0.146 4.496 4.640 0.004 0.000 0.196 558 D C 2.045 178.427 176.300 0.136 0.000 0.992 558 D CA 1.213 55.292 54.000 0.131 0.000 0.833 558 D CB -0.125 40.727 40.800 0.087 0.000 0.954 558 D HN -0.030 nan 8.370 nan 0.000 0.455 559 V N 1.052 121.048 119.914 0.136 0.000 2.237 559 V HA -0.259 3.864 4.120 0.004 0.000 0.245 559 V C 2.272 178.390 176.094 0.041 0.000 1.046 559 V CA 1.498 63.821 62.300 0.039 0.000 1.007 559 V CB -0.855 30.934 31.823 -0.057 0.000 0.638 559 V HN 0.038 nan 8.190 nan 0.000 0.445 560 F N 0.334 120.346 119.950 0.104 0.000 2.043 560 F HA -0.265 4.264 4.527 0.004 0.000 0.297 560 F C 2.720 178.573 175.800 0.088 0.000 1.118 560 F CA 2.549 60.615 58.000 0.110 0.000 1.202 560 F CB -0.589 38.520 39.000 0.182 0.000 0.965 560 F HN -0.039 nan 8.300 nan 0.000 0.482 561 R N 0.733 121.416 120.500 0.304 0.000 2.094 561 R HA -0.206 4.136 4.340 0.004 0.000 0.239 561 R C 2.194 178.564 176.300 0.116 0.000 1.137 561 R CA 1.828 58.035 56.100 0.179 0.000 0.943 561 R CB -0.752 29.632 30.300 0.140 0.000 0.850 561 R HN 0.318 nan 8.270 nan 0.000 0.433 562 L N 0.700 121.979 121.223 0.093 0.000 2.261 562 L HA -0.160 4.183 4.340 0.004 0.000 0.216 562 L C 1.851 178.743 176.870 0.038 0.000 1.114 562 L CA 0.833 55.706 54.840 0.054 0.000 0.777 562 L CB -0.088 41.994 42.059 0.039 0.000 0.910 562 L HN 0.317 nan 8.230 nan 0.000 0.440 563 L N -0.742 120.505 121.223 0.040 0.000 2.607 563 L HA 0.225 4.568 4.340 0.004 0.000 0.228 563 L C 1.209 178.108 176.870 0.048 0.000 1.123 563 L CA 0.190 55.041 54.840 0.019 0.000 0.890 563 L CB -0.163 41.881 42.059 -0.026 0.000 1.103 563 L HN 0.367 nan 8.230 nan 0.000 0.468 564 G N 1.364 110.208 108.800 0.073 0.000 2.272 564 G HA2 -0.267 3.695 3.960 0.004 0.000 0.280 564 G HA3 -0.267 3.695 3.960 0.004 0.000 0.280 564 G C -0.241 174.724 174.900 0.109 0.000 1.067 564 G CA 0.055 45.203 45.100 0.080 0.000 0.902 564 G HN 0.249 nan 8.290 nan 0.000 0.500 565 L N -0.348 120.976 121.223 0.168 0.000 2.354 565 L HA 0.546 4.888 4.340 0.004 0.000 0.269 565 L C -2.079 174.949 176.870 0.263 0.000 1.005 565 L CA -2.579 52.401 54.840 0.233 0.000 0.819 565 L CB 2.288 44.538 42.059 0.317 0.000 1.311 565 L HN -0.103 nan 8.230 nan 0.000 0.423 566 P HA 0.039 nan 4.420 nan 0.000 0.271 566 P C -1.022 176.289 177.300 0.019 0.000 1.216 566 P CA -0.128 63.043 63.100 0.118 0.000 0.771 566 P CB 0.256 32.006 31.700 0.084 0.000 0.864 567 Y N 3.769 123.916 120.300 -0.254 0.000 2.578 567 Y HA 0.088 4.640 4.550 0.004 0.000 0.339 567 Y C 0.454 175.971 175.900 -0.638 0.000 1.231 567 Y CA 0.458 58.096 58.100 -0.771 0.000 1.461 567 Y CB 0.578 38.749 38.460 -0.481 0.000 1.323 567 Y HN 0.298 nan 8.280 nan 0.000 0.590 568 R N 4.291 123.707 120.500 -1.807 0.000 2.532 568 R HA 0.217 4.560 4.340 0.004 0.000 0.297 568 R C -0.986 174.697 176.300 -1.028 0.000 0.984 568 R CA -1.030 54.521 56.100 -0.914 0.000 0.884 568 R CB 1.466 31.558 30.300 -0.347 0.000 1.182 568 R HN 0.625 nan 8.270 nan 0.000 0.442 569 E N 3.227 123.148 120.200 -0.465 0.000 2.415 569 E HA -0.004 4.348 4.350 0.004 0.000 0.262 569 E C -1.649 174.801 176.600 -0.251 0.000 1.038 569 E CA -1.759 54.508 56.400 -0.223 0.000 0.921 569 E CB 0.422 30.087 29.700 -0.057 0.000 0.950 569 E HN 0.306 nan 8.360 nan 0.000 0.438 570 P HA -0.269 nan 4.420 nan 0.000 0.217 570 P C 1.056 178.238 177.300 -0.196 0.000 1.158 570 P CA 2.526 65.510 63.100 -0.192 0.000 0.887 570 P CB 0.103 31.740 31.700 -0.105 0.000 0.792 571 A N -0.757 121.983 122.820 -0.133 0.000 2.024 571 A HA -0.203 4.120 4.320 0.004 0.000 0.220 571 A C 2.227 179.758 177.584 -0.088 0.000 1.164 571 A CA 2.249 54.226 52.037 -0.100 0.000 0.643 571 A CB -1.465 17.493 19.000 -0.071 0.000 0.806 571 A HN 0.307 nan 8.150 nan 0.000 0.451 572 E N 0.012 120.140 120.200 -0.119 0.000 2.442 572 E HA -0.006 4.346 4.350 0.004 0.000 0.195 572 E C 1.829 178.390 176.600 -0.064 0.000 1.030 572 E CA 0.695 57.058 56.400 -0.061 0.000 0.869 572 E CB -0.556 29.101 29.700 -0.072 0.000 0.857 572 E HN 0.778 nan 8.360 nan 0.000 0.505 573 R N 0.509 120.805 120.500 -0.341 0.000 2.310 573 R HA 0.099 4.441 4.340 0.004 0.000 0.202 573 R C 0.245 176.225 176.300 -0.534 0.000 0.933 573 R CA 0.266 55.867 56.100 -0.831 0.000 1.054 573 R CB 0.104 29.516 30.300 -1.480 0.000 0.985 573 R HN 0.159 nan 8.270 nan 0.000 0.489 574 D N 0.769 121.108 120.400 -0.102 0.000 2.416 574 D HA -0.018 4.624 4.640 0.004 0.000 0.240 574 D C -0.595 175.940 176.300 0.391 0.000 1.250 574 D CA -0.033 53.994 54.000 0.045 0.000 0.967 574 D CB 0.253 41.068 40.800 0.026 0.000 1.059 574 D HN 0.002 nan 8.370 nan 0.000 0.512 575 W N 0.000 121.327 121.300 0.045 0.000 2.388 575 W HA 0.000 4.662 4.660 0.003 0.000 0.303 575 W CA 0.000 57.382 57.345 0.061 0.000 1.226 575 W CB 0.000 29.526 29.460 0.109 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535