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 3c5g_1_B DATA FIRST_RESID 245 DATA SEQUENCE SSQKATNHNL HITEKLEVLA KAYSVQGDKW RALGYAKAIN ALKSFHKPVT DATA SEQUENCE SYQEACSIPG IGKRMAEKII EILESGHLRK LDHISESVPV LELFSNIWGA DATA SEQUENCE GTKTAQMWYQ QGFRSLEDIR SQASLTTQQA IGLKHYSDFL ERMPREEATE DATA SEQUENCE IEQTVQKAAQ AFNSGLLCVA CGSYRRGKAT CGDVDVLITH PDGRSHRGIF DATA SEQUENCE SRLLDSLRQE GFLTDDLVSQ EENGQQQKYL GVCRLPGPGR RHRRLDIIVV DATA SEQUENCE PYSEFACALL YFTGSAHFNR SMKALAKTKG MSLSEHALST AVVRXXHGCK DATA SEQUENCE VGPGRVLPTP TEKDVFRLLG LPYREPAERD W 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 245 S HA 0.000 nan 4.470 nan 0.000 0.327 245 S C 0.000 174.625 174.600 0.041 0.000 1.055 245 S CA 0.000 58.234 58.200 0.057 0.000 1.107 245 S CB 0.000 63.233 63.200 0.056 0.000 0.593 246 S N 0.113 115.850 115.700 0.062 0.000 2.667 246 S HA 1.039 5.509 4.470 0.000 0.000 0.292 246 S C -0.491 174.143 174.600 0.056 0.000 1.126 246 S CA 0.033 58.256 58.200 0.038 0.000 0.881 246 S CB 1.272 64.487 63.200 0.024 0.000 1.132 246 S HN 2.280 nan 8.310 nan 0.000 0.492 247 Q N 0.044 119.859 119.800 0.026 0.000 2.647 247 Q HA 0.544 4.884 4.340 0.000 0.000 0.283 247 Q C 0.192 176.194 176.000 0.003 0.000 0.943 247 Q CA -0.400 55.420 55.803 0.030 0.000 0.813 247 Q CB 0.485 29.235 28.738 0.020 0.000 1.477 247 Q HN 1.096 nan 8.270 nan 0.000 0.393 248 K N 0.029 120.432 120.400 0.005 0.000 2.057 248 K HA 0.360 4.680 4.320 0.000 0.000 0.206 248 K C 1.152 177.740 176.600 -0.019 0.000 1.050 248 K CA 1.297 57.581 56.287 -0.006 0.000 0.935 248 K CB -0.040 32.459 32.500 -0.001 0.000 0.715 248 K HN 1.183 nan 8.250 nan 0.000 0.439 249 A N 2.149 124.957 122.820 -0.020 0.000 2.511 249 A HA 0.118 4.438 4.320 0.000 0.000 0.242 249 A C -0.144 177.381 177.584 -0.100 0.000 1.069 249 A CA -0.140 51.872 52.037 -0.041 0.000 0.763 249 A CB -0.124 18.863 19.000 -0.021 0.000 1.001 249 A HN 0.410 nan 8.150 nan 0.000 0.498 250 T N 2.282 116.735 114.554 -0.168 0.000 2.937 250 T HA 0.018 4.368 4.350 0.000 0.000 0.316 250 T C 0.675 175.139 174.700 -0.393 0.000 1.079 250 T CA 0.251 62.182 62.100 -0.281 0.000 1.131 250 T CB 0.008 68.648 68.868 -0.379 0.000 1.000 250 T HN 0.674 nan 8.240 nan 0.000 0.549 251 N N 1.392 119.941 118.700 -0.252 0.000 2.521 251 N HA 0.036 4.776 4.740 0.000 0.000 0.236 251 N C 0.641 176.071 175.510 -0.133 0.000 1.067 251 N CA -0.326 52.626 53.050 -0.163 0.000 0.939 251 N CB 0.165 38.611 38.487 -0.069 0.000 1.201 251 N HN 0.525 nan 8.380 nan 0.000 0.511 252 H N 1.839 120.940 119.070 0.052 0.000 2.556 252 H HA 0.144 4.700 4.556 0.000 0.000 0.268 252 H C -0.096 175.319 175.328 0.146 0.000 0.996 252 H CA 0.437 56.537 56.048 0.086 0.000 1.157 252 H CB 0.403 30.198 29.762 0.055 0.000 1.355 252 H HN 0.548 nan 8.280 nan 0.000 0.597 253 N N 0.608 119.381 118.700 0.123 0.000 2.433 253 N HA -0.011 4.729 4.740 0.000 0.000 0.270 253 N C 1.354 176.734 175.510 -0.217 0.000 1.354 253 N CA -0.014 52.968 53.050 -0.114 0.000 0.889 253 N CB 0.829 39.252 38.487 -0.106 0.000 1.285 253 N HN 0.132 nan 8.380 nan 0.000 0.503 254 L N 2.268 123.486 121.223 -0.008 0.000 2.083 254 L HA -0.155 4.185 4.340 0.000 0.000 0.209 254 L C 2.362 179.230 176.870 -0.003 0.000 1.083 254 L CA 2.000 56.844 54.840 0.007 0.000 0.752 254 L CB -0.617 41.482 42.059 0.067 0.000 0.899 254 L HN 0.335 nan 8.230 nan 0.000 0.433 255 H N -1.566 117.515 119.070 0.019 0.000 2.518 255 H HA -0.090 4.466 4.556 0.000 0.000 0.289 255 H C 2.021 177.359 175.328 0.016 0.000 1.051 255 H CA 1.755 57.816 56.048 0.021 0.000 1.280 255 H CB -0.531 29.246 29.762 0.025 0.000 1.380 255 H HN 0.473 nan 8.280 nan 0.000 0.566 256 I N 1.324 121.671 120.570 -0.372 0.000 2.729 256 I HA -0.141 4.029 4.170 0.000 0.000 0.256 256 I C 2.663 178.704 176.117 -0.127 0.000 1.115 256 I CA 1.063 62.221 61.300 -0.237 0.000 1.446 256 I CB -0.133 37.680 38.000 -0.312 0.000 1.176 256 I HN 0.279 nan 8.210 nan 0.000 0.446 257 T N -0.214 114.263 114.554 -0.128 0.000 2.720 257 T HA -0.230 4.120 4.350 0.000 0.000 0.268 257 T C 1.585 176.271 174.700 -0.024 0.000 1.037 257 T CA 1.635 63.694 62.100 -0.068 0.000 1.144 257 T CB -0.754 68.075 68.868 -0.066 0.000 0.864 257 T HN 0.567 nan 8.240 nan 0.000 0.444 258 E N 1.538 121.729 120.200 -0.015 0.000 2.265 258 E HA -0.147 4.203 4.350 0.000 0.000 0.196 258 E C 2.113 178.723 176.600 0.017 0.000 0.996 258 E CA 0.909 57.315 56.400 0.009 0.000 0.832 258 E CB -0.286 29.427 29.700 0.021 0.000 0.756 258 E HN 0.523 nan 8.360 nan 0.000 0.491 259 K N 0.676 121.082 120.400 0.011 0.000 2.098 259 K HA 0.080 4.400 4.320 0.000 0.000 0.203 259 K C 2.216 178.835 176.600 0.032 0.000 1.051 259 K CA 0.672 56.967 56.287 0.013 0.000 0.957 259 K CB 0.003 32.502 32.500 -0.002 0.000 0.738 259 K HN 0.094 nan 8.250 nan 0.000 0.447 260 L N 1.033 122.283 121.223 0.046 0.000 2.131 260 L HA -0.175 4.165 4.340 0.000 0.000 0.210 260 L C 2.371 179.342 176.870 0.168 0.000 1.092 260 L CA 1.032 55.956 54.840 0.139 0.000 0.759 260 L CB -0.314 41.790 42.059 0.075 0.000 0.903 260 L HN 0.184 nan 8.230 nan 0.000 0.435 261 E N 0.240 120.490 120.200 0.083 0.000 2.097 261 E HA -0.198 4.152 4.350 0.000 0.000 0.196 261 E C 2.110 178.731 176.600 0.034 0.000 1.000 261 E CA 1.413 57.850 56.400 0.061 0.000 0.804 261 E CB -0.113 29.606 29.700 0.031 0.000 0.740 261 E HN 0.223 nan 8.360 nan 0.000 0.454 262 V N 0.529 120.453 119.914 0.016 0.000 2.287 262 V HA -0.277 3.843 4.120 0.000 0.000 0.248 262 V C 2.402 178.448 176.094 -0.080 0.000 1.053 262 V CA 1.824 64.110 62.300 -0.024 0.000 1.027 262 V CB -0.545 31.266 31.823 -0.021 0.000 0.646 262 V HN 0.318 nan 8.190 nan 0.000 0.447 263 L N 0.018 121.196 121.223 -0.075 0.000 2.046 263 L HA -0.141 4.199 4.340 0.000 0.000 0.208 263 L C 2.794 179.454 176.870 -0.350 0.000 1.077 263 L CA 1.480 56.174 54.840 -0.244 0.000 0.747 263 L CB -0.911 41.089 42.059 -0.099 0.000 0.896 263 L HN 0.373 nan 8.230 nan 0.000 0.432 264 A N 0.365 123.082 122.820 -0.171 0.000 1.883 264 A HA -0.286 4.034 4.320 0.000 0.000 0.217 264 A C 2.413 179.958 177.584 -0.065 0.000 1.186 264 A CA 2.172 54.144 52.037 -0.108 0.000 0.624 264 A CB -0.518 18.542 19.000 0.101 0.000 0.822 264 A HN 0.331 nan 8.150 nan 0.000 0.444 265 K N -0.477 119.887 120.400 -0.060 0.000 2.097 265 K HA -0.095 4.225 4.320 0.000 0.000 0.206 265 K C 2.129 178.673 176.600 -0.092 0.000 1.049 265 K CA 1.194 57.450 56.287 -0.051 0.000 0.933 265 K CB -0.309 32.170 32.500 -0.036 0.000 0.717 265 K HN 0.395 nan 8.250 nan 0.000 0.442 266 A N 0.194 122.906 122.820 -0.179 0.000 1.898 266 A HA -0.148 4.172 4.320 0.000 0.000 0.216 266 A C 1.840 179.286 177.584 -0.230 0.000 1.181 266 A CA 1.195 53.087 52.037 -0.242 0.000 0.620 266 A CB -0.736 18.047 19.000 -0.360 0.000 0.819 266 A HN 0.375 nan 8.150 nan 0.000 0.442 267 Y N -0.008 120.187 120.300 -0.175 0.000 2.200 267 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 267 Y C 3.146 178.965 175.900 -0.135 0.000 1.137 267 Y CA 0.977 58.975 58.100 -0.170 0.000 1.163 267 Y CB -0.838 37.478 38.460 -0.240 0.000 0.988 267 Y HN 0.354 nan 8.280 nan 0.000 0.518 268 S N -0.019 115.703 115.700 0.036 0.000 2.351 268 S HA -0.196 4.274 4.470 0.000 0.000 0.220 268 S C 2.329 176.908 174.600 -0.035 0.000 1.035 268 S CA 2.088 60.279 58.200 -0.015 0.000 1.031 268 S CB -0.969 62.222 63.200 -0.015 0.000 0.928 268 S HN 0.340 nan 8.310 nan 0.000 0.433 269 V N 0.182 120.073 119.914 -0.039 0.000 2.568 269 V HA -0.129 3.991 4.120 0.000 0.000 0.253 269 V C 2.021 178.083 176.094 -0.052 0.000 1.072 269 V CA 2.072 64.348 62.300 -0.040 0.000 1.084 269 V CB -1.166 30.633 31.823 -0.040 0.000 0.676 269 V HN 0.553 nan 8.190 nan 0.000 0.469 270 Q N 0.800 120.567 119.800 -0.054 0.000 2.472 270 Q HA 0.250 4.590 4.340 0.000 0.000 0.208 270 Q C 1.814 177.787 176.000 -0.045 0.000 0.958 270 Q CA 0.710 56.480 55.803 -0.055 0.000 0.932 270 Q CB 0.196 28.911 28.738 -0.038 0.000 1.007 270 Q HN 0.971 nan 8.270 nan 0.000 0.508 271 G N 1.441 110.209 108.800 -0.054 0.000 2.175 271 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 271 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 271 G C -0.024 174.817 174.900 -0.099 0.000 0.982 271 G CA 0.179 45.230 45.100 -0.083 0.000 0.641 271 G HN 0.355 nan 8.290 nan 0.000 0.527 272 D N 1.385 121.752 120.400 -0.056 0.000 2.713 272 D HA 0.223 4.863 4.640 0.000 0.000 0.229 272 D C 1.962 178.184 176.300 -0.130 0.000 1.136 272 D CA 0.261 54.220 54.000 -0.068 0.000 1.010 272 D CB -0.218 40.577 40.800 -0.008 0.000 1.084 272 D HN 0.678 nan 8.370 nan 0.000 0.495 273 K N 0.078 120.316 120.400 -0.271 0.000 2.103 273 K HA -0.171 4.149 4.320 0.000 0.000 0.207 273 K C 1.619 178.034 176.600 -0.309 0.000 1.048 273 K CA 0.925 56.983 56.287 -0.381 0.000 0.930 273 K CB -0.378 31.732 32.500 -0.650 0.000 0.716 273 K HN 0.320 nan 8.250 nan 0.000 0.444 274 W N 1.489 122.775 121.300 -0.023 0.000 2.402 274 W HA 0.039 4.699 4.660 0.000 0.000 0.286 274 W C 2.698 179.198 176.519 -0.031 0.000 1.221 274 W CA 0.339 57.671 57.345 -0.022 0.000 1.257 274 W CB -0.001 29.442 29.460 -0.030 0.000 1.120 274 W HN 0.113 nan 8.180 nan 0.000 0.551 275 R N 0.918 121.477 120.500 0.099 0.000 2.073 275 R HA -0.084 4.256 4.340 0.000 0.000 0.229 275 R C 2.284 178.595 176.300 0.019 0.000 1.120 275 R CA 1.620 57.694 56.100 -0.044 0.000 0.967 275 R CB -0.532 29.531 30.300 -0.394 0.000 0.862 275 R HN 0.073 nan 8.270 nan 0.000 0.436 276 A N 1.099 123.915 122.820 -0.006 0.000 1.933 276 A HA -0.142 4.178 4.320 0.000 0.000 0.218 276 A C 2.000 179.680 177.584 0.161 0.000 1.175 276 A CA 1.184 53.258 52.037 0.062 0.000 0.628 276 A CB -0.600 18.415 19.000 0.025 0.000 0.814 276 A HN 0.391 nan 8.150 nan 0.000 0.444 277 L N 0.344 121.667 121.223 0.167 0.000 2.012 277 L HA -0.055 4.285 4.340 0.000 0.000 0.210 277 L C 2.369 179.382 176.870 0.240 0.000 1.073 277 L CA 2.477 57.456 54.840 0.231 0.000 0.748 277 L CB -1.268 40.971 42.059 0.300 0.000 0.891 277 L HN 0.292 nan 8.230 nan 0.000 0.431 278 G N -1.756 107.175 108.800 0.219 0.000 2.440 278 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 278 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 278 G C 1.431 176.416 174.900 0.141 0.000 1.154 278 G CA 1.132 46.327 45.100 0.158 0.000 0.767 278 G HN 0.480 nan 8.290 nan 0.000 0.552 279 Y N 1.243 121.563 120.300 0.034 0.000 2.242 279 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 279 Y C 3.114 179.018 175.900 0.007 0.000 1.137 279 Y CA 0.729 58.844 58.100 0.026 0.000 1.181 279 Y CB -0.428 38.071 38.460 0.065 0.000 0.989 279 Y HN 0.269 nan 8.280 nan 0.000 0.527 280 A N 0.178 123.106 122.820 0.180 0.000 1.877 280 A HA -0.214 4.106 4.320 0.000 0.000 0.216 280 A C 2.174 179.719 177.584 -0.065 0.000 1.186 280 A CA 1.924 53.981 52.037 0.032 0.000 0.620 280 A CB -0.485 18.542 19.000 0.046 0.000 0.822 280 A HN 0.425 nan 8.150 nan 0.000 0.443 281 K N -0.181 120.264 120.400 0.075 0.000 2.097 281 K HA 0.013 4.333 4.320 0.000 0.000 0.205 281 K C 2.277 178.858 176.600 -0.032 0.000 1.050 281 K CA 1.042 57.377 56.287 0.078 0.000 0.938 281 K CB -0.314 32.286 32.500 0.167 0.000 0.718 281 K HN 0.424 nan 8.250 nan 0.000 0.442 282 A N 1.622 124.405 122.820 -0.061 0.000 1.898 282 A HA -0.128 4.192 4.320 0.000 0.000 0.216 282 A C 2.158 179.661 177.584 -0.134 0.000 1.181 282 A CA 1.207 53.165 52.037 -0.131 0.000 0.620 282 A CB -0.583 18.288 19.000 -0.215 0.000 0.819 282 A HN 0.156 nan 8.150 nan 0.000 0.442 283 I N 0.086 120.593 120.570 -0.105 0.000 2.163 283 I HA -0.285 3.885 4.170 0.000 0.000 0.243 283 I C 2.130 178.180 176.117 -0.112 0.000 1.085 283 I CA 1.401 62.644 61.300 -0.094 0.000 1.347 283 I CB -0.474 37.497 38.000 -0.049 0.000 1.044 283 I HN 0.286 nan 8.210 nan 0.000 0.408 284 N N 1.067 119.684 118.700 -0.139 0.000 2.166 284 N HA -0.133 4.608 4.740 0.000 0.000 0.186 284 N C 1.851 177.265 175.510 -0.160 0.000 1.019 284 N CA 1.571 54.516 53.050 -0.176 0.000 0.856 284 N CB -0.430 37.912 38.487 -0.242 0.000 0.993 284 N HN 0.366 nan 8.380 nan 0.000 0.426 285 A N 0.763 123.503 122.820 -0.133 0.000 1.933 285 A HA -0.047 4.273 4.320 0.000 0.000 0.218 285 A C 2.309 179.848 177.584 -0.075 0.000 1.175 285 A CA 0.903 52.877 52.037 -0.105 0.000 0.628 285 A CB -0.624 18.305 19.000 -0.118 0.000 0.814 285 A HN 0.221 nan 8.150 nan 0.000 0.444 286 L N -0.876 120.282 121.223 -0.108 0.000 2.044 286 L HA -0.158 4.182 4.340 0.000 0.000 0.205 286 L C 2.567 179.431 176.870 -0.010 0.000 1.075 286 L CA 1.542 56.329 54.840 -0.089 0.000 0.747 286 L CB -0.437 41.543 42.059 -0.133 0.000 0.903 286 L HN 0.331 nan 8.230 nan 0.000 0.435 287 K N 0.031 120.402 120.400 -0.047 0.000 2.103 287 K HA -0.142 4.178 4.320 0.000 0.000 0.207 287 K C 2.041 178.630 176.600 -0.017 0.000 1.048 287 K CA 1.785 58.047 56.287 -0.041 0.000 0.930 287 K CB -0.168 32.291 32.500 -0.068 0.000 0.716 287 K HN 0.358 nan 8.250 nan 0.000 0.444 288 S N -0.038 115.653 115.700 -0.014 0.000 2.575 288 S HA 0.063 4.533 4.470 0.000 0.000 0.215 288 S C 0.416 175.100 174.600 0.141 0.000 0.966 288 S CA -0.626 57.580 58.200 0.010 0.000 0.911 288 S CB -0.424 62.727 63.200 -0.081 0.000 0.780 288 S HN 0.167 nan 8.310 nan 0.000 0.514 289 F N 4.668 124.620 119.950 0.003 0.000 2.518 289 F HA 0.095 4.622 4.527 0.000 0.000 0.359 289 F C 2.236 178.114 175.800 0.130 0.000 1.118 289 F CA -0.409 57.630 58.000 0.065 0.000 1.287 289 F CB 0.701 39.699 39.000 -0.003 0.000 1.132 289 F HN 0.320 nan 8.300 nan 0.000 0.587 290 H N 3.796 122.595 119.070 -0.451 0.000 2.561 290 H HA 0.034 4.591 4.556 0.000 0.000 0.278 290 H C -0.430 174.770 175.328 -0.213 0.000 1.014 290 H CA 0.832 56.718 56.048 -0.270 0.000 1.211 290 H CB -0.358 29.194 29.762 -0.350 0.000 1.365 290 H HN 0.607 nan 8.280 nan 0.000 0.594 291 K N -0.577 119.392 120.400 -0.719 0.000 2.533 291 K HA 0.563 4.883 4.320 0.000 0.000 0.284 291 K C -3.594 172.943 176.600 -0.106 0.000 1.025 291 K CA -2.237 53.715 56.287 -0.559 0.000 0.900 291 K CB 1.592 33.692 32.500 -0.666 0.000 1.519 291 K HN -0.203 nan 8.250 nan 0.000 0.432 292 P HA 0.105 nan 4.420 nan 0.000 0.276 292 P C -0.698 176.691 177.300 0.148 0.000 1.230 292 P CA -0.552 62.626 63.100 0.130 0.000 0.776 292 P CB 0.881 32.645 31.700 0.106 0.000 0.888 293 V N 3.404 123.407 119.914 0.147 0.000 2.521 293 V HA 0.054 4.174 4.120 0.000 0.000 0.286 293 V C 1.518 177.649 176.094 0.063 0.000 1.034 293 V CA 1.009 63.349 62.300 0.066 0.000 1.045 293 V CB 0.375 32.140 31.823 -0.096 0.000 0.974 293 V HN 0.767 nan 8.190 nan 0.000 0.480 294 T N -0.370 114.220 114.554 0.060 0.000 2.985 294 T HA 0.229 4.579 4.350 0.000 0.000 0.254 294 T C 0.502 175.232 174.700 0.050 0.000 1.021 294 T CA 0.392 62.525 62.100 0.054 0.000 0.957 294 T CB 0.284 69.180 68.868 0.047 0.000 1.047 294 T HN 0.753 nan 8.240 nan 0.000 0.511 295 S N -0.718 115.008 115.700 0.045 0.000 2.579 295 S HA 0.496 4.966 4.470 0.000 0.000 0.272 295 S C 0.184 174.831 174.600 0.078 0.000 1.141 295 S CA -0.922 57.319 58.200 0.069 0.000 0.843 295 S CB 1.169 64.412 63.200 0.072 0.000 1.122 295 S HN 0.117 nan 8.310 nan 0.000 0.468 296 Y N 1.242 121.529 120.300 -0.021 0.000 2.181 296 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 296 Y C 2.730 178.608 175.900 -0.037 0.000 1.146 296 Y CA 2.344 60.425 58.100 -0.033 0.000 1.164 296 Y CB -0.114 38.332 38.460 -0.024 0.000 0.982 296 Y HN 0.920 nan 8.280 nan 0.000 0.515 297 Q N 0.309 120.266 119.800 0.262 0.000 2.124 297 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 297 Q C 2.231 178.257 176.000 0.042 0.000 0.977 297 Q CA 1.927 57.826 55.803 0.160 0.000 0.850 297 Q CB -0.274 28.534 28.738 0.118 0.000 0.901 297 Q HN 0.699 nan 8.270 nan 0.000 0.429 298 E N -0.362 119.853 120.200 0.024 0.000 2.072 298 E HA -0.188 4.162 4.350 0.000 0.000 0.191 298 E C 1.869 178.390 176.600 -0.131 0.000 0.985 298 E CA 0.940 57.335 56.400 -0.009 0.000 0.801 298 E CB -0.194 29.526 29.700 0.033 0.000 0.750 298 E HN 0.483 nan 8.360 nan 0.000 0.452 299 A N 0.638 123.348 122.820 -0.182 0.000 1.883 299 A HA -0.227 4.093 4.320 0.000 0.000 0.217 299 A C 2.431 179.848 177.584 -0.278 0.000 1.186 299 A CA 1.570 53.433 52.037 -0.291 0.000 0.624 299 A CB -1.019 17.793 19.000 -0.314 0.000 0.822 299 A HN 0.543 nan 8.150 nan 0.000 0.444 300 C N 0.310 119.464 119.300 -0.244 0.000 2.437 300 C HA -0.020 4.440 4.460 0.000 0.000 0.283 300 C C 3.163 178.087 174.990 -0.110 0.000 1.424 300 C CA 1.184 60.092 59.018 -0.184 0.000 1.782 300 C CB -1.418 26.248 27.740 -0.123 0.000 1.833 300 C HN 0.796 nan 8.230 nan 0.000 0.532 301 S N -0.014 115.631 115.700 -0.091 0.000 2.527 301 S HA 0.159 4.629 4.470 0.000 0.000 0.222 301 S C 0.419 174.984 174.600 -0.058 0.000 0.985 301 S CA 0.352 58.527 58.200 -0.042 0.000 0.921 301 S CB -0.481 62.725 63.200 0.010 0.000 0.772 301 S HN 0.606 nan 8.310 nan 0.000 0.529 302 I N 3.136 123.621 120.570 -0.142 0.000 2.396 302 I HA 0.304 4.474 4.170 0.000 0.000 0.289 302 I C -2.546 173.502 176.117 -0.115 0.000 1.056 302 I CA -2.555 58.651 61.300 -0.158 0.000 1.365 302 I CB 0.801 38.592 38.000 -0.349 0.000 1.407 302 I HN -0.040 nan 8.210 nan 0.000 0.509 303 P HA 0.070 nan 4.420 nan 0.000 0.264 303 P C 0.781 178.039 177.300 -0.071 0.000 1.193 303 P CA 0.617 63.685 63.100 -0.053 0.000 0.763 303 P CB 0.677 32.362 31.700 -0.025 0.000 0.810 304 G N 2.690 111.447 108.800 -0.071 0.000 2.194 304 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 304 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 304 G C 0.031 174.861 174.900 -0.117 0.000 0.987 304 G CA -0.458 44.597 45.100 -0.075 0.000 0.635 304 G HN 0.490 nan 8.290 nan 0.000 0.520 305 I N 1.783 122.267 120.570 -0.144 0.000 2.382 305 I HA 0.600 4.770 4.170 0.000 0.000 0.286 305 I C 0.946 176.956 176.117 -0.178 0.000 1.002 305 I CA -0.276 60.911 61.300 -0.189 0.000 1.135 305 I CB 1.546 39.403 38.000 -0.238 0.000 1.288 305 I HN 0.179 nan 8.210 nan 0.000 0.448 306 G N 4.356 113.051 108.800 -0.174 0.000 2.887 306 G HA2 0.357 4.317 3.960 0.000 0.000 0.277 306 G HA3 0.357 4.317 3.960 0.000 0.000 0.277 306 G C 0.456 175.241 174.900 -0.192 0.000 1.346 306 G CA -0.456 44.556 45.100 -0.146 0.000 1.058 306 G HN 0.558 nan 8.290 nan 0.000 0.535 307 K N -0.597 119.731 120.400 -0.119 0.000 2.103 307 K HA -0.077 4.243 4.320 0.000 0.000 0.207 307 K C 2.686 179.238 176.600 -0.079 0.000 1.048 307 K CA 0.795 57.034 56.287 -0.081 0.000 0.930 307 K CB -0.048 32.504 32.500 0.087 0.000 0.716 307 K HN 0.137 nan 8.250 nan 0.000 0.444 308 R N 0.459 120.920 120.500 -0.065 0.000 2.073 308 R HA -0.016 4.324 4.340 0.000 0.000 0.234 308 R C 2.236 178.472 176.300 -0.108 0.000 1.134 308 R CA 1.261 57.331 56.100 -0.050 0.000 0.952 308 R CB -0.462 29.815 30.300 -0.038 0.000 0.850 308 R HN 0.250 nan 8.270 nan 0.000 0.433 309 M N 0.094 119.584 119.600 -0.185 0.000 2.132 309 M HA -0.028 4.452 4.480 0.000 0.000 0.263 309 M C 2.320 178.474 176.300 -0.243 0.000 1.065 309 M CA 1.493 56.649 55.300 -0.241 0.000 1.122 309 M CB -1.111 31.319 32.600 -0.284 0.000 1.365 309 M HN 0.106 nan 8.290 nan 0.000 0.411 310 A N 0.174 122.790 122.820 -0.340 0.000 1.917 310 A HA -0.211 4.109 4.320 0.000 0.000 0.219 310 A C 2.076 179.485 177.584 -0.292 0.000 1.182 310 A CA 1.932 53.652 52.037 -0.529 0.000 0.633 310 A CB -0.737 17.543 19.000 -1.201 0.000 0.819 310 A HN 0.591 nan 8.150 nan 0.000 0.448 311 E N -0.210 119.930 120.200 -0.100 0.000 2.031 311 E HA -0.209 4.141 4.350 0.000 0.000 0.193 311 E C 2.109 178.726 176.600 0.029 0.000 0.994 311 E CA 1.527 57.983 56.400 0.092 0.000 0.800 311 E CB -0.197 29.570 29.700 0.111 0.000 0.752 311 E HN 0.644 nan 8.360 nan 0.000 0.447 312 K N 0.580 120.967 120.400 -0.021 0.000 2.057 312 K HA -0.135 4.186 4.320 0.000 0.000 0.207 312 K C 2.197 178.775 176.600 -0.037 0.000 1.049 312 K CA 1.114 57.387 56.287 -0.023 0.000 0.931 312 K CB -0.187 32.291 32.500 -0.037 0.000 0.714 312 K HN 0.130 nan 8.250 nan 0.000 0.440 313 I N 1.170 121.695 120.570 -0.075 0.000 2.127 313 I HA -0.295 3.875 4.170 0.000 0.000 0.241 313 I C 2.194 178.300 176.117 -0.019 0.000 1.075 313 I CA 1.064 62.317 61.300 -0.077 0.000 1.334 313 I CB -0.335 37.585 38.000 -0.134 0.000 1.040 313 I HN 0.115 nan 8.210 nan 0.000 0.405 314 I N 0.674 121.252 120.570 0.014 0.000 2.286 314 I HA -0.278 3.892 4.170 0.000 0.000 0.248 314 I C 2.532 178.683 176.117 0.057 0.000 1.115 314 I CA 1.535 62.873 61.300 0.063 0.000 1.392 314 I CB -1.317 36.766 38.000 0.138 0.000 1.065 314 I HN 0.421 nan 8.210 nan 0.000 0.418 315 E N 1.328 121.557 120.200 0.048 0.000 2.110 315 E HA -0.210 4.140 4.350 0.000 0.000 0.193 315 E C 2.351 178.977 176.600 0.043 0.000 0.988 315 E CA 1.194 57.620 56.400 0.043 0.000 0.804 315 E CB -0.019 29.700 29.700 0.031 0.000 0.745 315 E HN 0.467 nan 8.360 nan 0.000 0.458 316 I N 0.757 121.347 120.570 0.032 0.000 2.394 316 I HA -0.237 3.933 4.170 0.000 0.000 0.251 316 I C 2.242 178.411 176.117 0.086 0.000 1.136 316 I CA 0.622 61.952 61.300 0.049 0.000 1.425 316 I CB -0.076 37.937 38.000 0.022 0.000 1.079 316 I HN 0.212 nan 8.210 nan 0.000 0.425 317 L N 0.108 121.380 121.223 0.081 0.000 2.156 317 L HA -0.133 4.207 4.340 0.000 0.000 0.208 317 L C 2.239 179.151 176.870 0.070 0.000 1.095 317 L CA 1.311 56.209 54.840 0.096 0.000 0.770 317 L CB -0.346 41.765 42.059 0.087 0.000 0.914 317 L HN 0.247 nan 8.230 nan 0.000 0.439 318 E N -0.661 119.576 120.200 0.061 0.000 2.190 318 E HA -0.081 4.269 4.350 0.000 0.000 0.191 318 E C 1.968 178.599 176.600 0.052 0.000 0.978 318 E CA 1.155 57.585 56.400 0.050 0.000 0.839 318 E CB 0.241 29.969 29.700 0.045 0.000 0.787 318 E HN 0.414 nan 8.360 nan 0.000 0.473 319 S N -1.348 114.391 115.700 0.066 0.000 2.526 319 S HA 0.251 4.721 4.470 0.000 0.000 0.220 319 S C 1.585 176.245 174.600 0.099 0.000 1.017 319 S CA 0.237 58.484 58.200 0.078 0.000 0.930 319 S CB 0.911 64.168 63.200 0.095 0.000 0.856 319 S HN 0.276 nan 8.310 nan 0.000 0.497 320 G N 0.925 109.786 108.800 0.101 0.000 2.168 320 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 320 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 320 G C -0.059 174.949 174.900 0.179 0.000 0.997 320 G CA 0.821 45.990 45.100 0.115 0.000 0.708 320 G HN 0.978 nan 8.290 nan 0.000 0.520 321 H N -1.940 117.151 119.070 0.035 0.000 2.960 321 H HA 0.723 5.279 4.556 0.000 0.000 0.323 321 H C -1.524 173.822 175.328 0.030 0.000 1.326 321 H CA -0.884 55.180 56.048 0.027 0.000 1.124 321 H CB 1.432 31.204 29.762 0.017 0.000 1.853 321 H HN 0.561 nan 8.280 nan 0.000 0.536 322 L N 2.768 123.491 121.223 -0.833 0.000 2.457 322 L HA 0.460 4.800 4.340 0.000 0.000 0.266 322 L C 0.572 177.107 176.870 -0.559 0.000 0.979 322 L CA -0.146 54.415 54.840 -0.466 0.000 0.857 322 L CB 1.029 42.935 42.059 -0.254 0.000 1.213 322 L HN 0.785 nan 8.230 nan 0.000 0.418 323 R N 1.984 122.356 120.500 -0.212 0.000 2.139 323 R HA -0.163 4.177 4.340 0.000 0.000 0.243 323 R C 1.298 177.593 176.300 -0.009 0.000 1.145 323 R CA 1.969 58.047 56.100 -0.037 0.000 0.976 323 R CB -0.035 30.314 30.300 0.082 0.000 0.866 323 R HN 0.587 nan 8.270 nan 0.000 0.449 324 K N 0.577 120.988 120.400 0.019 0.000 2.211 324 K HA -0.122 4.198 4.320 0.000 0.000 0.204 324 K C 1.864 178.463 176.600 -0.002 0.000 1.047 324 K CA 0.982 57.317 56.287 0.081 0.000 0.935 324 K CB -0.140 32.406 32.500 0.076 0.000 0.728 324 K HN 0.219 nan 8.250 nan 0.000 0.452 325 L N 1.047 122.221 121.223 -0.082 0.000 2.353 325 L HA -0.168 4.172 4.340 0.000 0.000 0.220 325 L C 0.981 177.813 176.870 -0.064 0.000 1.133 325 L CA 0.795 55.587 54.840 -0.080 0.000 0.798 325 L CB -0.196 41.804 42.059 -0.099 0.000 0.922 325 L HN 0.165 nan 8.230 nan 0.000 0.445 326 D N -1.988 118.341 120.400 -0.118 0.000 2.349 326 D HA 0.013 4.654 4.640 0.000 0.000 0.214 326 D C 1.092 177.172 176.300 -0.367 0.000 1.063 326 D CA 0.483 54.354 54.000 -0.216 0.000 0.847 326 D CB 0.293 40.942 40.800 -0.251 0.000 0.933 326 D HN 0.364 nan 8.370 nan 0.000 0.513 327 H N -0.072 118.992 119.070 -0.010 0.000 2.581 327 H HA 0.277 4.833 4.556 0.000 0.000 0.275 327 H C 0.571 175.870 175.328 -0.049 0.000 1.126 327 H CA -0.280 55.757 56.048 -0.019 0.000 1.097 327 H CB 1.135 30.891 29.762 -0.009 0.000 1.626 327 H HN 0.085 nan 8.280 nan 0.000 0.565 328 I N 1.760 122.330 120.570 0.001 0.000 2.598 328 I HA -0.089 4.081 4.170 0.000 0.000 0.284 328 I C 1.152 177.241 176.117 -0.047 0.000 1.140 328 I CA 0.184 61.446 61.300 -0.064 0.000 1.420 328 I CB 0.585 38.522 38.000 -0.106 0.000 1.387 328 I HN 0.060 nan 8.210 nan 0.000 0.553 329 S N 4.456 120.118 115.700 -0.064 0.000 2.561 329 S HA -0.114 4.356 4.470 0.000 0.000 0.294 329 S C 1.276 175.842 174.600 -0.057 0.000 1.294 329 S CA 0.025 58.191 58.200 -0.056 0.000 1.055 329 S CB 0.422 63.569 63.200 -0.090 0.000 0.819 329 S HN 0.753 nan 8.310 nan 0.000 0.503 330 E N 1.936 122.120 120.200 -0.026 0.000 2.347 330 E HA -0.093 4.257 4.350 0.000 0.000 0.196 330 E C 1.846 178.437 176.600 -0.015 0.000 1.008 330 E CA 1.029 57.425 56.400 -0.007 0.000 0.852 330 E CB -0.071 29.645 29.700 0.028 0.000 0.783 330 E HN 0.820 nan 8.360 nan 0.000 0.505 331 S N -0.813 114.839 115.700 -0.081 0.000 2.489 331 S HA -0.056 4.414 4.470 0.000 0.000 0.228 331 S C 1.965 176.429 174.600 -0.227 0.000 0.995 331 S CA 0.435 58.500 58.200 -0.224 0.000 0.934 331 S CB -0.008 62.787 63.200 -0.675 0.000 0.771 331 S HN 0.062 nan 8.310 nan 0.000 0.522 332 V N 3.413 123.229 119.914 -0.163 0.000 2.282 332 V HA -0.106 4.014 4.120 0.000 0.000 0.249 332 V C -0.335 175.696 176.094 -0.105 0.000 1.057 332 V CA 2.169 64.386 62.300 -0.140 0.000 1.032 332 V CB -1.663 30.084 31.823 -0.126 0.000 0.645 332 V HN 0.400 nan 8.190 nan 0.000 0.447 333 P HA -0.103 nan 4.420 nan 0.000 0.218 333 P C 1.808 179.055 177.300 -0.089 0.000 1.148 333 P CA 1.231 64.298 63.100 -0.055 0.000 0.822 333 P CB -0.049 31.632 31.700 -0.033 0.000 0.784 334 V N -0.777 119.063 119.914 -0.124 0.000 2.379 334 V HA -0.169 3.951 4.120 0.000 0.000 0.245 334 V C 2.391 178.242 176.094 -0.405 0.000 1.044 334 V CA 1.429 63.560 62.300 -0.281 0.000 1.036 334 V CB -1.162 30.598 31.823 -0.106 0.000 0.664 334 V HN 0.063 nan 8.190 nan 0.000 0.453 335 L N 0.067 121.164 121.223 -0.209 0.000 2.083 335 L HA -0.197 4.143 4.340 0.000 0.000 0.209 335 L C 2.582 179.451 176.870 -0.002 0.000 1.083 335 L CA 1.961 56.749 54.840 -0.087 0.000 0.752 335 L CB -0.522 41.472 42.059 -0.108 0.000 0.899 335 L HN 0.453 nan 8.230 nan 0.000 0.433 336 E N 0.617 120.801 120.200 -0.027 0.000 2.072 336 E HA -0.267 4.083 4.350 0.000 0.000 0.191 336 E C 2.243 178.913 176.600 0.118 0.000 0.985 336 E CA 1.027 57.449 56.400 0.037 0.000 0.801 336 E CB -0.019 29.689 29.700 0.014 0.000 0.750 336 E HN 0.291 nan 8.360 nan 0.000 0.452 337 L N 0.290 121.555 121.223 0.071 0.000 2.012 337 L HA -0.137 4.203 4.340 0.000 0.000 0.210 337 L C 2.060 179.167 176.870 0.396 0.000 1.073 337 L CA 1.753 56.700 54.840 0.178 0.000 0.748 337 L CB -0.526 41.538 42.059 0.009 0.000 0.891 337 L HN 0.255 nan 8.230 nan 0.000 0.431 338 F N -0.647 119.442 119.950 0.232 0.000 2.146 338 F HA -0.196 4.331 4.527 0.000 0.000 0.298 338 F C 2.545 178.532 175.800 0.311 0.000 1.096 338 F CA 0.687 58.889 58.000 0.337 0.000 1.275 338 F CB -0.513 38.760 39.000 0.455 0.000 1.008 338 F HN 0.308 nan 8.300 nan 0.000 0.480 339 S N -0.538 115.394 115.700 0.387 0.000 2.607 339 S HA -0.069 4.401 4.470 0.000 0.000 0.224 339 S C 1.175 175.905 174.600 0.216 0.000 0.969 339 S CA 0.391 58.724 58.200 0.221 0.000 0.927 339 S CB -0.464 62.800 63.200 0.108 0.000 0.772 339 S HN 0.261 nan 8.310 nan 0.000 0.533 340 N N 1.277 120.168 118.700 0.319 0.000 2.467 340 N HA 0.257 4.997 4.740 0.000 0.000 0.184 340 N C -0.019 175.715 175.510 0.373 0.000 1.106 340 N CA 0.198 53.428 53.050 0.300 0.000 0.892 340 N CB -0.161 38.538 38.487 0.353 0.000 0.969 340 N HN 0.529 nan 8.380 nan 0.000 0.454 341 I N 0.694 121.537 120.570 0.455 0.000 2.396 341 I HA 0.009 4.179 4.170 0.000 0.000 0.289 341 I C 0.225 176.559 176.117 0.363 0.000 1.056 341 I CA -0.639 60.943 61.300 0.470 0.000 1.365 341 I CB 0.462 38.731 38.000 0.450 0.000 1.407 341 I HN 0.067 nan 8.210 nan 0.000 0.509 342 W N 7.191 128.652 121.300 0.269 0.000 2.397 342 W HA 0.331 4.991 4.660 0.000 0.000 0.327 342 W C 1.216 177.839 176.519 0.173 0.000 1.421 342 W CA 1.483 58.952 57.345 0.208 0.000 1.288 342 W CB 0.516 30.129 29.460 0.255 0.000 1.312 342 W HN 0.780 nan 8.180 nan 0.000 0.559 343 G N 2.973 111.562 108.800 -0.353 0.000 2.218 343 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 343 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 343 G C -0.235 174.591 174.900 -0.123 0.000 0.994 343 G CA -0.244 44.733 45.100 -0.205 0.000 0.637 343 G HN 1.215 nan 8.290 nan 0.000 0.505 344 A N 0.272 123.051 122.820 -0.067 0.000 2.318 344 A HA 0.908 5.228 4.320 0.000 0.000 0.324 344 A C 0.602 178.116 177.584 -0.117 0.000 1.170 344 A CA 0.729 52.714 52.037 -0.088 0.000 0.810 344 A CB 1.349 20.366 19.000 0.027 0.000 1.198 344 A HN 1.643 nan 8.150 nan 0.000 0.484 345 G N -0.388 108.314 108.800 -0.163 0.000 2.753 345 G HA2 0.425 4.385 3.960 0.000 0.000 0.285 345 G HA3 0.425 4.385 3.960 0.000 0.000 0.285 345 G C 0.972 175.805 174.900 -0.111 0.000 1.344 345 G CA 0.578 45.598 45.100 -0.133 0.000 1.050 345 G HN 0.795 nan 8.290 nan 0.000 0.532 346 T N -0.954 113.547 114.554 -0.088 0.000 2.737 346 T HA -0.164 4.186 4.350 0.000 0.000 0.269 346 T C 2.371 177.014 174.700 -0.094 0.000 1.040 346 T CA 2.349 64.406 62.100 -0.072 0.000 1.142 346 T CB -0.315 68.507 68.868 -0.076 0.000 0.861 346 T HN 0.301 nan 8.240 nan 0.000 0.456 347 K N 0.411 120.739 120.400 -0.121 0.000 2.002 347 K HA 0.005 4.325 4.320 0.000 0.000 0.209 347 K C 2.586 179.067 176.600 -0.198 0.000 1.048 347 K CA 1.941 58.150 56.287 -0.131 0.000 0.930 347 K CB -0.983 31.441 32.500 -0.126 0.000 0.714 347 K HN 0.354 nan 8.250 nan 0.000 0.438 348 T N 0.438 114.806 114.554 -0.310 0.000 2.746 348 T HA -0.130 4.220 4.350 0.000 0.000 0.267 348 T C 1.838 176.132 174.700 -0.676 0.000 1.039 348 T CA 1.390 63.120 62.100 -0.617 0.000 1.142 348 T CB -0.435 67.960 68.868 -0.788 0.000 0.866 348 T HN 0.316 nan 8.240 nan 0.000 0.444 349 A N 1.200 123.842 122.820 -0.296 0.000 1.908 349 A HA -0.177 4.143 4.320 0.000 0.000 0.218 349 A C 2.398 180.131 177.584 0.248 0.000 1.181 349 A CA 2.118 54.249 52.037 0.156 0.000 0.627 349 A CB -1.049 18.091 19.000 0.233 0.000 0.818 349 A HN 0.421 nan 8.150 nan 0.000 0.445 350 Q N -0.786 119.047 119.800 0.057 0.000 2.079 350 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 350 Q C 2.234 178.298 176.000 0.106 0.000 0.974 350 Q CA 1.855 57.702 55.803 0.074 0.000 0.840 350 Q CB -0.543 28.189 28.738 -0.010 0.000 0.898 350 Q HN 0.818 nan 8.270 nan 0.000 0.430 351 M N -1.269 118.320 119.600 -0.019 0.000 2.086 351 M HA -0.145 4.335 4.480 0.000 0.000 0.261 351 M C 1.863 178.231 176.300 0.112 0.000 1.067 351 M CA 2.168 57.455 55.300 -0.020 0.000 1.116 351 M CB -0.282 32.230 32.600 -0.146 0.000 1.348 351 M HN 0.509 nan 8.290 nan 0.000 0.407 352 W N -0.201 121.162 121.300 0.105 0.000 2.358 352 W HA -0.205 4.455 4.660 0.000 0.000 0.303 352 W C 2.333 178.927 176.519 0.125 0.000 1.208 352 W CA 1.052 58.453 57.345 0.093 0.000 1.274 352 W CB -1.698 27.825 29.460 0.105 0.000 1.138 352 W HN 0.375 nan 8.180 nan 0.000 0.515 353 Y N 1.532 122.114 120.300 0.470 0.000 2.165 353 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 353 Y C 2.511 178.477 175.900 0.109 0.000 1.155 353 Y CA 2.503 60.797 58.100 0.323 0.000 1.164 353 Y CB -0.545 38.051 38.460 0.228 0.000 0.978 353 Y HN 0.035 nan 8.280 nan 0.000 0.513 354 Q N -0.543 119.404 119.800 0.245 0.000 2.291 354 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 354 Q C 1.758 177.718 176.000 -0.067 0.000 0.970 354 Q CA 1.304 57.166 55.803 0.099 0.000 0.876 354 Q CB -0.100 28.690 28.738 0.086 0.000 0.935 354 Q HN 0.636 nan 8.270 nan 0.000 0.455 355 Q N -1.039 118.651 119.800 -0.184 0.000 2.403 355 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 355 Q C 0.841 176.511 176.000 -0.549 0.000 0.932 355 Q CA 0.450 56.000 55.803 -0.421 0.000 0.945 355 Q CB 0.683 29.017 28.738 -0.674 0.000 1.045 355 Q HN 0.544 nan 8.270 nan 0.000 0.511 356 G N 0.360 108.938 108.800 -0.369 0.000 2.213 356 G HA2 -0.260 3.701 3.960 0.000 0.000 0.236 356 G HA3 -0.260 3.701 3.960 0.000 0.000 0.236 356 G C 0.056 174.914 174.900 -0.069 0.000 0.991 356 G CA -0.529 44.423 45.100 -0.246 0.000 0.629 356 G HN 0.353 nan 8.290 nan 0.000 0.517 357 F N 0.609 120.566 119.950 0.012 0.000 2.518 357 F HA 0.491 5.018 4.527 0.000 0.000 0.359 357 F C 1.793 177.730 175.800 0.229 0.000 1.118 357 F CA -0.415 57.633 58.000 0.080 0.000 1.287 357 F CB 0.568 39.559 39.000 -0.015 0.000 1.132 357 F HN -0.092 nan 8.300 nan 0.000 0.587 358 R N 0.299 121.057 120.500 0.430 0.000 2.582 358 R HA 0.108 4.448 4.340 0.000 0.000 0.285 358 R C -0.343 176.071 176.300 0.191 0.000 0.940 358 R CA 0.258 56.489 56.100 0.218 0.000 1.072 358 R CB 0.663 30.990 30.300 0.045 0.000 1.527 358 R HN 0.666 nan 8.270 nan 0.000 0.538 359 S N -1.165 114.694 115.700 0.265 0.000 2.697 359 S HA 0.443 4.913 4.470 0.000 0.000 0.289 359 S C 0.961 175.640 174.600 0.131 0.000 1.149 359 S CA -0.814 57.477 58.200 0.152 0.000 0.850 359 S CB 1.434 64.651 63.200 0.028 0.000 1.151 359 S HN -0.028 nan 8.310 nan 0.000 0.491 360 L N 0.307 121.526 121.223 -0.006 0.000 2.201 360 L HA 0.016 4.356 4.340 0.000 0.000 0.212 360 L C 2.695 179.428 176.870 -0.229 0.000 1.105 360 L CA 1.599 56.341 54.840 -0.164 0.000 0.775 360 L CB -0.524 41.371 42.059 -0.274 0.000 0.913 360 L HN 0.858 nan 8.230 nan 0.000 0.440 361 E N 0.602 120.699 120.200 -0.171 0.000 2.107 361 E HA -0.205 4.145 4.350 0.000 0.000 0.191 361 E C 1.638 178.084 176.600 -0.256 0.000 0.982 361 E CA 1.272 57.562 56.400 -0.183 0.000 0.809 361 E CB 0.010 29.637 29.700 -0.122 0.000 0.756 361 E HN 0.306 nan 8.360 nan 0.000 0.459 362 D N 0.072 120.317 120.400 -0.259 0.000 2.117 362 D HA -0.141 4.499 4.640 0.000 0.000 0.197 362 D C 1.806 177.627 176.300 -0.799 0.000 0.987 362 D CA 0.932 54.689 54.000 -0.404 0.000 0.829 362 D CB -0.093 40.571 40.800 -0.228 0.000 0.961 362 D HN 0.246 nan 8.370 nan 0.000 0.460 363 I N 0.648 120.746 120.570 -0.787 0.000 2.202 363 I HA -0.169 4.002 4.170 0.000 0.000 0.242 363 I C 2.452 178.131 176.117 -0.730 0.000 1.091 363 I CA 0.845 61.516 61.300 -1.048 0.000 1.368 363 I CB -0.922 36.438 38.000 -1.067 0.000 1.058 363 I HN 0.051 nan 8.210 nan 0.000 0.410 364 R N 1.153 121.357 120.500 -0.492 0.000 2.105 364 R HA -0.171 4.169 4.340 0.000 0.000 0.239 364 R C 2.458 178.572 176.300 -0.311 0.000 1.135 364 R CA 2.207 58.101 56.100 -0.343 0.000 0.967 364 R CB 0.037 30.187 30.300 -0.251 0.000 0.861 364 R HN 0.513 nan 8.270 nan 0.000 0.442 365 S N -0.984 114.516 115.700 -0.333 0.000 2.439 365 S HA -0.019 4.451 4.470 0.000 0.000 0.224 365 S C 1.585 176.015 174.600 -0.283 0.000 1.029 365 S CA 0.291 58.334 58.200 -0.262 0.000 0.946 365 S CB 0.275 63.350 63.200 -0.208 0.000 0.797 365 S HN 0.446 nan 8.310 nan 0.000 0.504 366 Q N 0.308 119.835 119.800 -0.455 0.000 2.280 366 Q HA 0.500 4.840 4.340 0.000 0.000 0.244 366 Q C 0.440 176.211 176.000 -0.383 0.000 0.847 366 Q CA 0.163 55.739 55.803 -0.380 0.000 0.945 366 Q CB 0.788 29.339 28.738 -0.310 0.000 1.115 366 Q HN 0.600 nan 8.270 nan 0.000 0.513 367 A N 1.338 123.740 122.820 -0.697 0.000 2.371 367 A HA 0.337 4.657 4.320 0.000 0.000 0.257 367 A C 0.021 177.532 177.584 -0.123 0.000 1.089 367 A CA -0.163 51.608 52.037 -0.443 0.000 0.794 367 A CB 0.863 19.213 19.000 -1.085 0.000 1.029 367 A HN 0.084 nan 8.150 nan 0.000 0.488 368 S N 1.263 117.044 115.700 0.136 0.000 2.474 368 S HA 0.539 5.009 4.470 0.000 0.000 0.276 368 S C -0.542 174.192 174.600 0.223 0.000 1.227 368 S CA -0.369 57.923 58.200 0.153 0.000 1.050 368 S CB -0.621 62.694 63.200 0.191 0.000 0.939 368 S HN 0.489 nan 8.310 nan 0.000 0.490 369 L N 4.565 125.865 121.223 0.129 0.000 2.365 369 L HA 0.472 4.812 4.340 0.000 0.000 0.273 369 L C 0.778 177.725 176.870 0.128 0.000 1.000 369 L CA -0.911 54.029 54.840 0.167 0.000 0.819 369 L CB 2.318 44.420 42.059 0.071 0.000 1.284 369 L HN 0.752 nan 8.230 nan 0.000 0.418 370 T N -2.189 112.454 114.554 0.147 0.000 2.766 370 T HA 0.077 4.427 4.350 0.000 0.000 0.295 370 T C 1.157 175.921 174.700 0.107 0.000 1.024 370 T CA -0.279 61.887 62.100 0.109 0.000 1.018 370 T CB 0.934 69.863 68.868 0.102 0.000 1.002 370 T HN 0.624 nan 8.240 nan 0.000 0.532 371 T N 0.990 115.601 114.554 0.094 0.000 2.720 371 T HA -0.156 4.194 4.350 0.000 0.000 0.268 371 T C 2.158 176.932 174.700 0.123 0.000 1.037 371 T CA 1.848 64.001 62.100 0.089 0.000 1.144 371 T CB -0.382 68.534 68.868 0.078 0.000 0.864 371 T HN 0.675 nan 8.240 nan 0.000 0.444 372 Q N 0.746 120.651 119.800 0.175 0.000 2.050 372 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 372 Q C 2.597 178.780 176.000 0.304 0.000 0.980 372 Q CA 1.386 57.358 55.803 0.281 0.000 0.840 372 Q CB -0.234 28.753 28.738 0.413 0.000 0.898 372 Q HN 0.600 nan 8.270 nan 0.000 0.424 373 Q N 0.077 120.028 119.800 0.250 0.000 2.181 373 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 373 Q C 2.069 178.174 176.000 0.175 0.000 0.980 373 Q CA 1.313 57.268 55.803 0.253 0.000 0.862 373 Q CB -0.219 28.678 28.738 0.266 0.000 0.905 373 Q HN 0.399 nan 8.270 nan 0.000 0.429 374 A N 0.630 123.514 122.820 0.107 0.000 1.930 374 A HA -0.152 4.168 4.320 0.000 0.000 0.217 374 A C 1.989 179.560 177.584 -0.022 0.000 1.175 374 A CA 1.051 53.099 52.037 0.019 0.000 0.627 374 A CB -0.467 18.533 19.000 -0.001 0.000 0.815 374 A HN 0.313 nan 8.150 nan 0.000 0.443 375 I N -0.531 120.057 120.570 0.029 0.000 2.353 375 I HA -0.139 4.031 4.170 0.000 0.000 0.248 375 I C 2.669 178.791 176.117 0.009 0.000 1.119 375 I CA 0.981 62.267 61.300 -0.023 0.000 1.417 375 I CB -0.531 37.518 38.000 0.082 0.000 1.078 375 I HN 0.389 nan 8.210 nan 0.000 0.421 376 G N 1.038 109.966 108.800 0.212 0.000 2.418 376 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 376 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 376 G C 1.646 176.652 174.900 0.176 0.000 1.158 376 G CA 0.503 45.802 45.100 0.332 0.000 0.771 376 G HN 0.230 nan 8.290 nan 0.000 0.545 377 L N 0.808 122.094 121.223 0.105 0.000 2.027 377 L HA 0.114 4.454 4.340 0.000 0.000 0.206 377 L C 2.710 179.543 176.870 -0.062 0.000 1.074 377 L CA 2.461 57.328 54.840 0.046 0.000 0.745 377 L CB -0.518 41.511 42.059 -0.049 0.000 0.898 377 L HN 0.264 nan 8.230 nan 0.000 0.433 378 K N -1.513 118.764 120.400 -0.206 0.000 2.113 378 K HA -0.218 4.102 4.320 0.000 0.000 0.208 378 K C 0.869 177.209 176.600 -0.434 0.000 1.047 378 K CA 1.654 57.725 56.287 -0.361 0.000 0.928 378 K CB -0.163 32.015 32.500 -0.535 0.000 0.716 378 K HN 0.503 nan 8.250 nan 0.000 0.446 379 H N -0.816 118.028 119.070 -0.378 0.000 2.488 379 H HA 0.008 4.564 4.556 0.000 0.000 0.294 379 H C 0.542 175.568 175.328 -0.502 0.000 1.088 379 H CA -0.248 55.408 56.048 -0.652 0.000 1.086 379 H CB -0.191 28.685 29.762 -1.476 0.000 1.569 379 H HN 0.283 nan 8.280 nan 0.000 0.548 380 Y N 1.972 122.173 120.300 -0.166 0.000 2.014 380 Y HA -0.356 4.194 4.550 0.000 0.000 0.272 380 Y C 2.350 178.283 175.900 0.054 0.000 1.164 380 Y CA 2.260 60.357 58.100 -0.004 0.000 1.114 380 Y CB -0.119 38.352 38.460 0.020 0.000 0.961 380 Y HN 0.081 nan 8.280 nan 0.000 0.489 381 S N 0.041 115.815 115.700 0.123 0.000 2.368 381 S HA -0.185 4.285 4.470 0.000 0.000 0.224 381 S C 1.548 176.168 174.600 0.033 0.000 1.029 381 S CA 1.303 59.541 58.200 0.063 0.000 0.988 381 S CB -0.450 62.830 63.200 0.134 0.000 0.838 381 S HN 0.538 nan 8.310 nan 0.000 0.462 382 D N 0.820 121.247 120.400 0.045 0.000 2.123 382 D HA -0.064 4.576 4.640 0.000 0.000 0.196 382 D C 1.494 177.937 176.300 0.239 0.000 0.992 382 D CA 0.976 55.038 54.000 0.102 0.000 0.833 382 D CB -0.276 40.570 40.800 0.076 0.000 0.954 382 D HN 0.299 nan 8.370 nan 0.000 0.455 383 F N 0.127 120.071 119.950 -0.010 0.000 2.325 383 F HA 0.030 4.557 4.527 0.000 0.000 0.299 383 F C 2.142 177.903 175.800 -0.066 0.000 1.090 383 F CA -0.003 57.980 58.000 -0.028 0.000 1.392 383 F CB -0.923 38.084 39.000 0.012 0.000 1.053 383 F HN -0.028 nan 8.300 nan 0.000 0.521 384 L N 0.425 121.668 121.223 0.033 0.000 2.109 384 L HA -0.052 4.288 4.340 0.000 0.000 0.207 384 L C 1.219 178.092 176.870 0.006 0.000 1.086 384 L CA 1.207 56.006 54.840 -0.069 0.000 0.760 384 L CB -0.600 41.313 42.059 -0.244 0.000 0.910 384 L HN 0.013 nan 8.230 nan 0.000 0.437 385 E N 1.247 121.467 120.200 0.032 0.000 2.324 385 E HA 0.006 4.356 4.350 0.000 0.000 0.271 385 E C -0.455 176.174 176.600 0.048 0.000 1.028 385 E CA -0.358 56.068 56.400 0.042 0.000 0.890 385 E CB 0.477 30.207 29.700 0.050 0.000 1.004 385 E HN 0.276 nan 8.360 nan 0.000 0.431 386 R N 4.599 125.123 120.500 0.041 0.000 2.298 386 R HA 0.173 4.513 4.340 0.000 0.000 0.310 386 R C 0.485 176.811 176.300 0.043 0.000 1.068 386 R CA -0.220 55.904 56.100 0.040 0.000 0.957 386 R CB 0.639 30.962 30.300 0.038 0.000 1.003 386 R HN 0.561 nan 8.270 nan 0.000 0.454 387 M N 3.334 122.961 119.600 0.045 0.000 2.240 387 M HA 0.381 4.861 4.480 0.000 0.000 0.333 387 M C -2.239 174.093 176.300 0.054 0.000 1.110 387 M CA -1.702 53.626 55.300 0.047 0.000 1.173 387 M CB 0.642 33.268 32.600 0.043 0.000 1.458 387 M HN 0.244 nan 8.290 nan 0.000 0.458 388 P HA 0.108 nan 4.420 nan 0.000 0.274 388 P C -0.238 177.111 177.300 0.081 0.000 1.231 388 P CA -0.159 62.974 63.100 0.055 0.000 0.790 388 P CB 0.818 32.545 31.700 0.045 0.000 0.951 389 R N 1.607 122.162 120.500 0.090 0.000 2.133 389 R HA -0.239 4.102 4.340 0.000 0.000 0.247 389 R C 1.521 177.934 176.300 0.188 0.000 1.151 389 R CA 2.018 58.209 56.100 0.152 0.000 0.971 389 R CB -0.269 30.076 30.300 0.074 0.000 0.866 389 R HN 0.384 nan 8.270 nan 0.000 0.447 390 E N 0.298 120.567 120.200 0.114 0.000 2.118 390 E HA -0.221 4.129 4.350 0.000 0.000 0.195 390 E C 1.720 178.367 176.600 0.079 0.000 0.992 390 E CA 1.650 58.107 56.400 0.095 0.000 0.804 390 E CB -0.139 29.597 29.700 0.059 0.000 0.741 390 E HN 0.512 nan 8.360 nan 0.000 0.458 391 E N -0.093 120.147 120.200 0.067 0.000 2.107 391 E HA -0.122 4.228 4.350 0.000 0.000 0.191 391 E C 1.955 178.576 176.600 0.035 0.000 0.982 391 E CA 0.849 57.277 56.400 0.047 0.000 0.809 391 E CB -0.087 29.639 29.700 0.042 0.000 0.756 391 E HN 0.245 nan 8.360 nan 0.000 0.459 392 A N 0.338 123.186 122.820 0.047 0.000 1.940 392 A HA -0.186 4.134 4.320 0.000 0.000 0.219 392 A C 2.349 179.831 177.584 -0.169 0.000 1.176 392 A CA 2.027 54.043 52.037 -0.035 0.000 0.631 392 A CB -0.956 18.071 19.000 0.045 0.000 0.814 392 A HN 0.324 nan 8.150 nan 0.000 0.446 393 T N 0.129 114.653 114.554 -0.050 0.000 2.708 393 T HA -0.153 4.197 4.350 0.000 0.000 0.266 393 T C 1.746 176.406 174.700 -0.065 0.000 1.037 393 T CA 1.686 63.748 62.100 -0.063 0.000 1.146 393 T CB -0.299 68.645 68.868 0.127 0.000 0.865 393 T HN 0.683 nan 8.240 nan 0.000 0.435 394 E N 0.558 120.745 120.200 -0.022 0.000 2.077 394 E HA -0.071 4.279 4.350 0.000 0.000 0.193 394 E C 2.217 178.791 176.600 -0.044 0.000 0.989 394 E CA 0.929 57.312 56.400 -0.028 0.000 0.800 394 E CB -0.298 29.401 29.700 -0.002 0.000 0.746 394 E HN 0.469 nan 8.360 nan 0.000 0.452 395 I N 1.271 121.838 120.570 -0.006 0.000 2.179 395 I HA -0.266 3.904 4.170 0.000 0.000 0.242 395 I C 2.773 178.880 176.117 -0.016 0.000 1.088 395 I CA 1.158 62.501 61.300 0.073 0.000 1.357 395 I CB -0.241 37.826 38.000 0.111 0.000 1.051 395 I HN 0.155 nan 8.210 nan 0.000 0.409 396 E N 0.646 120.783 120.200 -0.104 0.000 2.058 396 E HA -0.274 4.076 4.350 0.000 0.000 0.194 396 E C 2.173 178.709 176.600 -0.106 0.000 0.997 396 E CA 1.273 57.594 56.400 -0.132 0.000 0.801 396 E CB 0.031 29.576 29.700 -0.259 0.000 0.746 396 E HN 0.415 nan 8.360 nan 0.000 0.450 397 Q N -0.012 119.724 119.800 -0.107 0.000 2.135 397 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 397 Q C 2.234 178.148 176.000 -0.144 0.000 0.981 397 Q CA 1.771 57.516 55.803 -0.097 0.000 0.856 397 Q CB -0.636 28.056 28.738 -0.077 0.000 0.902 397 Q HN 0.335 nan 8.270 nan 0.000 0.425 398 T N 0.754 115.183 114.554 -0.209 0.000 2.708 398 T HA -0.089 4.261 4.350 0.000 0.000 0.266 398 T C 2.082 176.586 174.700 -0.325 0.000 1.037 398 T CA 1.382 63.261 62.100 -0.367 0.000 1.146 398 T CB -0.227 68.220 68.868 -0.703 0.000 0.865 398 T HN 0.051 nan 8.240 nan 0.000 0.435 399 V N 1.441 121.228 119.914 -0.212 0.000 2.358 399 V HA -0.204 3.916 4.120 0.000 0.000 0.246 399 V C 2.630 178.676 176.094 -0.081 0.000 1.047 399 V CA 1.819 64.055 62.300 -0.106 0.000 1.035 399 V CB -0.704 31.112 31.823 -0.013 0.000 0.658 399 V HN 0.486 nan 8.190 nan 0.000 0.452 400 Q N 0.174 119.928 119.800 -0.075 0.000 2.061 400 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 400 Q C 2.314 178.273 176.000 -0.068 0.000 0.984 400 Q CA 1.957 57.730 55.803 -0.050 0.000 0.846 400 Q CB -0.063 28.650 28.738 -0.041 0.000 0.902 400 Q HN 0.611 nan 8.270 nan 0.000 0.421 401 K N -0.151 120.187 120.400 -0.103 0.000 2.057 401 K HA -0.105 4.215 4.320 0.000 0.000 0.207 401 K C 2.084 178.593 176.600 -0.151 0.000 1.049 401 K CA 1.112 57.327 56.287 -0.120 0.000 0.931 401 K CB -0.184 32.235 32.500 -0.135 0.000 0.714 401 K HN 0.249 nan 8.250 nan 0.000 0.440 402 A N 1.450 124.173 122.820 -0.160 0.000 1.972 402 A HA -0.095 4.225 4.320 0.000 0.000 0.219 402 A C 2.318 179.823 177.584 -0.131 0.000 1.169 402 A CA 1.803 53.732 52.037 -0.180 0.000 0.635 402 A CB -0.550 18.371 19.000 -0.132 0.000 0.810 402 A HN 0.337 nan 8.150 nan 0.000 0.446 403 A N -0.677 122.134 122.820 -0.014 0.000 1.855 403 A HA -0.124 4.196 4.320 0.000 0.000 0.213 403 A C 2.039 179.673 177.584 0.083 0.000 1.195 403 A CA 1.351 53.463 52.037 0.124 0.000 0.610 403 A CB -0.564 18.486 19.000 0.082 0.000 0.837 403 A HN 0.580 nan 8.150 nan 0.000 0.444 404 Q N -0.381 119.413 119.800 -0.009 0.000 2.439 404 Q HA -0.008 4.333 4.340 0.000 0.000 0.211 404 Q C 2.076 178.031 176.000 -0.076 0.000 0.978 404 Q CA 0.764 56.554 55.803 -0.022 0.000 0.897 404 Q CB -0.339 28.378 28.738 -0.035 0.000 0.956 404 Q HN 0.687 nan 8.270 nan 0.000 0.483 405 A N -0.058 122.646 122.820 -0.193 0.000 2.067 405 A HA -0.121 4.199 4.320 0.000 0.000 0.219 405 A C 1.400 178.790 177.584 -0.324 0.000 1.158 405 A CA 0.925 52.777 52.037 -0.309 0.000 0.661 405 A CB -0.283 18.431 19.000 -0.477 0.000 0.801 405 A HN 0.270 nan 8.150 nan 0.000 0.452 406 F N -0.683 119.246 119.950 -0.035 0.000 2.317 406 F HA 0.205 4.732 4.527 0.000 0.000 0.293 406 F C 0.966 176.750 175.800 -0.026 0.000 1.085 406 F CA 0.634 58.616 58.000 -0.030 0.000 1.390 406 F CB 0.200 39.183 39.000 -0.028 0.000 1.077 406 F HN 0.207 nan 8.300 nan 0.000 0.517 407 N N -0.604 118.182 118.700 0.144 0.000 2.572 407 N HA 0.015 4.755 4.740 0.000 0.000 0.287 407 N C 0.386 175.913 175.510 0.027 0.000 1.136 407 N CA 0.414 53.506 53.050 0.070 0.000 0.900 407 N CB 1.457 39.986 38.487 0.070 0.000 1.484 407 N HN -0.012 nan 8.380 nan 0.000 0.526 408 S N 0.990 116.691 115.700 0.001 0.000 2.500 408 S HA -0.036 4.434 4.470 0.000 0.000 0.239 408 S C 1.574 176.163 174.600 -0.018 0.000 0.989 408 S CA 1.098 59.289 58.200 -0.015 0.000 0.951 408 S CB -0.124 63.063 63.200 -0.022 0.000 0.759 408 S HN 0.556 nan 8.310 nan 0.000 0.523 409 G N 0.697 109.486 108.800 -0.019 0.000 2.985 409 G HA2 0.329 4.289 3.960 0.000 0.000 0.209 409 G HA3 0.329 4.289 3.960 0.000 0.000 0.209 409 G C 0.302 175.172 174.900 -0.050 0.000 1.165 409 G CA -0.475 44.601 45.100 -0.039 0.000 0.776 409 G HN 0.472 nan 8.290 nan 0.000 0.541 410 L N 1.176 122.385 121.223 -0.023 0.000 2.410 410 L HA 0.231 4.571 4.340 0.000 0.000 0.273 410 L C -0.243 176.607 176.870 -0.032 0.000 1.152 410 L CA -0.742 54.086 54.840 -0.021 0.000 0.855 410 L CB 1.156 43.230 42.059 0.025 0.000 1.129 410 L HN -0.056 nan 8.230 nan 0.000 0.463 411 L N 3.731 124.913 121.223 -0.068 0.000 2.265 411 L HA 0.280 4.620 4.340 0.000 0.000 0.288 411 L C -0.530 176.341 176.870 0.002 0.000 1.058 411 L CA 0.338 55.146 54.840 -0.054 0.000 0.809 411 L CB 1.087 43.051 42.059 -0.159 0.000 1.179 411 L HN 0.602 nan 8.230 nan 0.000 0.429 412 C N 3.793 123.120 119.300 0.046 0.000 2.322 412 C HA 0.748 5.208 4.460 0.000 0.000 0.324 412 C C -0.159 174.893 174.990 0.103 0.000 1.249 412 C CA -1.055 58.004 59.018 0.069 0.000 1.453 412 C CB 1.038 28.799 27.740 0.034 0.000 2.145 412 C HN 0.488 nan 8.230 nan 0.000 0.466 413 V N 3.052 123.055 119.914 0.149 0.000 2.531 413 V HA 0.706 4.826 4.120 0.000 0.000 0.301 413 V C 0.356 176.524 176.094 0.124 0.000 1.034 413 V CA -0.378 62.021 62.300 0.165 0.000 0.865 413 V CB 1.724 33.700 31.823 0.254 0.000 0.995 413 V HN 1.009 nan 8.190 nan 0.000 0.424 414 A N 3.585 126.461 122.820 0.093 0.000 2.362 414 A HA 0.576 4.896 4.320 0.000 0.000 0.276 414 A C 0.289 177.977 177.584 0.172 0.000 1.153 414 A CA -0.083 51.981 52.037 0.044 0.000 0.813 414 A CB 0.117 18.991 19.000 -0.211 0.000 1.081 414 A HN 0.935 nan 8.150 nan 0.000 0.507 415 C N 1.201 120.587 119.300 0.143 0.000 3.015 415 C HA 0.914 5.374 4.460 0.000 0.000 0.161 415 C C 1.832 176.911 174.990 0.149 0.000 2.859 415 C CA 0.494 59.606 59.018 0.156 0.000 1.951 415 C CB -0.336 27.507 27.740 0.171 0.000 3.072 415 C HN 1.740 nan 8.230 nan 0.000 0.388 416 G N 1.155 110.022 108.800 0.112 0.000 2.581 416 G HA2 -0.331 3.630 3.960 0.000 0.000 0.291 416 G HA3 -0.331 3.630 3.960 0.000 0.000 0.291 416 G C 1.115 176.056 174.900 0.068 0.000 1.277 416 G CA 1.513 46.660 45.100 0.079 0.000 0.959 416 G HN 1.576 nan 8.290 nan 0.000 0.554 417 S N -1.361 114.381 115.700 0.070 0.000 2.400 417 S HA -0.212 4.258 4.470 0.000 0.000 0.232 417 S C 2.029 176.675 174.600 0.076 0.000 1.025 417 S CA 2.319 60.553 58.200 0.056 0.000 0.993 417 S CB -0.481 62.754 63.200 0.059 0.000 0.808 417 S HN 1.128 nan 8.310 nan 0.000 0.478 418 Y N 2.598 122.902 120.300 0.007 0.000 2.097 418 Y HA -0.093 4.457 4.550 0.000 0.000 0.282 418 Y C 2.821 178.724 175.900 0.006 0.000 1.152 418 Y CA 2.006 60.113 58.100 0.010 0.000 1.136 418 Y CB -0.432 38.040 38.460 0.019 0.000 0.975 418 Y HN 0.196 nan 8.280 nan 0.000 0.498 419 R N 0.325 120.907 120.500 0.136 0.000 2.115 419 R HA -0.084 4.256 4.340 0.000 0.000 0.230 419 R C 1.914 178.177 176.300 -0.063 0.000 1.111 419 R CA 1.187 57.309 56.100 0.037 0.000 0.976 419 R CB -0.128 30.228 30.300 0.093 0.000 0.870 419 R HN 0.302 nan 8.270 nan 0.000 0.445 420 R N -0.593 119.870 120.500 -0.062 0.000 2.328 420 R HA 0.057 4.397 4.340 0.000 0.000 0.200 420 R C 0.725 176.967 176.300 -0.098 0.000 0.983 420 R CA 0.655 56.702 56.100 -0.090 0.000 1.062 420 R CB 0.336 30.587 30.300 -0.083 0.000 0.956 420 R HN 0.503 nan 8.270 nan 0.000 0.479 421 G N 1.677 110.393 108.800 -0.141 0.000 2.143 421 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 421 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 421 G C -0.075 174.757 174.900 -0.114 0.000 0.981 421 G CA -0.184 44.824 45.100 -0.153 0.000 0.665 421 G HN 0.137 nan 8.290 nan 0.000 0.528 422 K N 0.100 120.450 120.400 -0.084 0.000 2.414 422 K HA 0.479 4.799 4.320 0.000 0.000 0.272 422 K C 1.602 178.180 176.600 -0.036 0.000 0.993 422 K CA 0.373 56.637 56.287 -0.038 0.000 0.964 422 K CB 0.930 33.428 32.500 -0.003 0.000 0.925 422 K HN 0.437 nan 8.250 nan 0.000 0.487 423 A N 2.095 124.906 122.820 -0.015 0.000 2.014 423 A HA -0.063 4.257 4.320 0.000 0.000 0.218 423 A C 0.953 178.550 177.584 0.021 0.000 1.163 423 A CA 1.483 53.517 52.037 -0.004 0.000 0.652 423 A CB -0.211 18.789 19.000 0.001 0.000 0.808 423 A HN 0.797 nan 8.150 nan 0.000 0.449 424 T N -4.411 110.160 114.554 0.029 0.000 2.916 424 T HA 0.587 4.937 4.350 0.000 0.000 0.292 424 T C -0.844 173.891 174.700 0.058 0.000 1.055 424 T CA -0.876 61.252 62.100 0.046 0.000 1.009 424 T CB 1.576 70.467 68.868 0.038 0.000 1.118 424 T HN 0.190 nan 8.240 nan 0.000 0.497 425 C N 1.141 120.483 119.300 0.070 0.000 2.547 425 C HA 0.772 5.232 4.460 0.000 0.000 0.313 425 C C 1.842 176.860 174.990 0.047 0.000 1.191 425 C CA -0.463 58.599 59.018 0.073 0.000 1.474 425 C CB 1.117 28.925 27.740 0.113 0.000 2.081 425 C HN 1.211 nan 8.230 nan 0.000 0.476 426 G N 1.013 109.835 108.800 0.037 0.000 2.484 426 G HA2 0.238 4.198 3.960 0.000 0.000 0.218 426 G HA3 0.238 4.198 3.960 0.000 0.000 0.218 426 G C 0.123 175.011 174.900 -0.019 0.000 1.130 426 G CA 1.324 46.436 45.100 0.020 0.000 0.784 426 G HN 0.914 nan 8.290 nan 0.000 0.543 427 D N -2.290 118.100 120.400 -0.017 0.000 2.879 427 D HA 0.303 4.943 4.640 0.000 0.000 0.346 427 D C -1.340 174.945 176.300 -0.025 0.000 1.390 427 D CA -0.677 53.285 54.000 -0.063 0.000 0.838 427 D CB 0.939 41.670 40.800 -0.116 0.000 1.416 427 D HN -0.018 nan 8.370 nan 0.000 0.493 428 V N 0.249 120.135 119.914 -0.046 0.000 2.540 428 V HA 0.482 4.602 4.120 0.000 0.000 0.302 428 V C -1.076 175.005 176.094 -0.021 0.000 1.035 428 V CA -0.752 61.527 62.300 -0.035 0.000 0.873 428 V CB 1.679 33.467 31.823 -0.058 0.000 0.992 428 V HN 0.504 nan 8.190 nan 0.000 0.428 429 D N 3.902 124.304 120.400 0.002 0.000 2.414 429 D HA 0.425 5.065 4.640 0.000 0.000 0.232 429 D C -0.785 175.516 176.300 0.002 0.000 1.070 429 D CA -0.125 53.883 54.000 0.012 0.000 0.839 429 D CB 2.524 43.364 40.800 0.067 0.000 1.079 429 D HN 0.248 nan 8.370 nan 0.000 0.521 430 V N 3.069 122.974 119.914 -0.015 0.000 2.417 430 V HA 0.281 4.402 4.120 0.000 0.000 0.291 430 V C -0.143 175.950 176.094 -0.002 0.000 1.024 430 V CA -0.840 61.461 62.300 0.002 0.000 0.861 430 V CB 1.827 33.654 31.823 0.008 0.000 0.985 430 V HN 0.339 nan 8.190 nan 0.000 0.436 431 L N 7.161 128.417 121.223 0.054 0.000 2.296 431 L HA 0.692 5.032 4.340 0.000 0.000 0.286 431 L C -0.609 176.353 176.870 0.154 0.000 1.023 431 L CA 0.137 55.036 54.840 0.098 0.000 0.812 431 L CB 1.133 43.311 42.059 0.198 0.000 1.223 431 L HN 0.540 nan 8.230 nan 0.000 0.421 432 I N 4.312 124.963 120.570 0.135 0.000 2.545 432 I HA 0.606 4.776 4.170 0.000 0.000 0.292 432 I C -0.074 176.098 176.117 0.090 0.000 1.040 432 I CA -0.333 61.031 61.300 0.106 0.000 1.068 432 I CB 2.184 40.243 38.000 0.099 0.000 1.251 432 I HN 0.637 nan 8.210 nan 0.000 0.424 433 T N 2.319 116.867 114.554 -0.010 0.000 2.671 433 T HA 0.729 5.079 4.350 0.000 0.000 0.300 433 T C -1.410 173.234 174.700 -0.094 0.000 1.238 433 T CA -0.279 61.782 62.100 -0.064 0.000 1.020 433 T CB 1.426 70.185 68.868 -0.181 0.000 1.503 433 T HN 0.801 nan 8.240 nan 0.000 0.497 434 H N 0.440 119.449 119.070 -0.102 0.000 2.877 434 H HA 0.648 5.204 4.556 0.000 0.000 0.347 434 H C -2.753 172.337 175.328 -0.397 0.000 1.042 434 H CA -1.660 54.293 56.048 -0.158 0.000 1.276 434 H CB 1.155 30.910 29.762 -0.012 0.000 1.681 434 H HN 0.549 nan 8.280 nan 0.000 0.521 435 P HA -0.163 nan 4.420 nan 0.000 0.217 435 P C 1.124 178.018 177.300 -0.677 0.000 1.148 435 P CA 1.874 64.217 63.100 -1.263 0.000 0.828 435 P CB 0.190 31.428 31.700 -0.769 0.000 0.783 436 D N -1.391 118.824 120.400 -0.308 0.000 2.378 436 D HA 0.013 4.653 4.640 0.000 0.000 0.227 436 D C 1.399 177.677 176.300 -0.038 0.000 1.012 436 D CA 0.746 54.667 54.000 -0.132 0.000 0.905 436 D CB -1.362 39.396 40.800 -0.071 0.000 0.895 436 D HN 0.182 nan 8.370 nan 0.000 0.532 437 G N 0.255 109.041 108.800 -0.024 0.000 2.180 437 G HA2 -0.405 3.555 3.960 0.000 0.000 0.263 437 G HA3 -0.405 3.555 3.960 0.000 0.000 0.263 437 G C 1.157 176.191 174.900 0.224 0.000 0.989 437 G CA 0.666 45.837 45.100 0.118 0.000 0.692 437 G HN 0.518 nan 8.290 nan 0.000 0.526 438 R N -1.643 118.989 120.500 0.221 0.000 2.773 438 R HA 0.140 4.480 4.340 0.000 0.000 0.196 438 R C 1.973 178.282 176.300 0.014 0.000 0.938 438 R CA 0.484 56.672 56.100 0.146 0.000 1.265 438 R CB -0.206 30.125 30.300 0.052 0.000 1.668 438 R HN 0.196 nan 8.270 nan 0.000 0.583 439 S N 1.602 117.341 115.700 0.065 0.000 2.660 439 S HA -0.065 4.405 4.470 0.000 0.000 0.228 439 S C 1.276 175.886 174.600 0.016 0.000 0.966 439 S CA 0.548 58.752 58.200 0.005 0.000 0.940 439 S CB -0.330 62.876 63.200 0.010 0.000 0.773 439 S HN 0.433 nan 8.310 nan 0.000 0.535 440 H N 0.748 119.819 119.070 0.002 0.000 2.512 440 H HA 0.208 4.764 4.556 0.000 0.000 0.279 440 H C 0.458 175.800 175.328 0.024 0.000 0.999 440 H CA -0.046 56.014 56.048 0.020 0.000 1.283 440 H CB -0.307 29.478 29.762 0.040 0.000 1.421 440 H HN 0.230 nan 8.280 nan 0.000 0.554 441 R N 0.949 121.084 120.500 -0.607 0.000 2.522 441 R HA 0.161 4.501 4.340 0.000 0.000 0.284 441 R C 0.996 177.193 176.300 -0.172 0.000 1.032 441 R CA 0.866 56.729 56.100 -0.395 0.000 1.049 441 R CB 0.227 30.297 30.300 -0.384 0.000 0.956 441 R HN 0.627 nan 8.270 nan 0.000 0.422 442 G N 2.708 111.447 108.800 -0.102 0.000 2.205 442 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 442 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 442 G C 0.837 175.675 174.900 -0.102 0.000 0.980 442 G CA 0.036 45.087 45.100 -0.081 0.000 0.632 442 G HN 0.534 nan 8.290 nan 0.000 0.533 443 I N 0.227 120.754 120.570 -0.072 0.000 2.315 443 I HA 0.051 4.221 4.170 0.000 0.000 0.248 443 I C 2.320 178.398 176.117 -0.065 0.000 1.117 443 I CA 1.314 62.545 61.300 -0.115 0.000 1.404 443 I CB -1.283 36.716 38.000 -0.003 0.000 1.071 443 I HN 0.299 nan 8.210 nan 0.000 0.419 444 F N 2.216 122.110 119.950 -0.093 0.000 2.027 444 F HA -0.354 4.173 4.527 0.000 0.000 0.297 444 F C 2.867 178.603 175.800 -0.107 0.000 1.129 444 F CA 2.726 60.686 58.000 -0.067 0.000 1.195 444 F CB -0.464 38.525 39.000 -0.018 0.000 0.960 444 F HN 0.177 nan 8.300 nan 0.000 0.485 445 S N 0.373 116.143 115.700 0.118 0.000 2.359 445 S HA -0.235 4.235 4.470 0.000 0.000 0.224 445 S C 2.082 176.589 174.600 -0.156 0.000 1.035 445 S CA 1.713 59.908 58.200 -0.009 0.000 1.018 445 S CB -0.756 62.464 63.200 0.034 0.000 0.876 445 S HN 0.426 nan 8.310 nan 0.000 0.448 446 R N -0.296 120.048 120.500 -0.260 0.000 2.096 446 R HA -0.023 4.317 4.340 0.000 0.000 0.235 446 R C 2.246 178.354 176.300 -0.320 0.000 1.127 446 R CA 1.336 57.176 56.100 -0.434 0.000 0.968 446 R CB -0.612 29.116 30.300 -0.954 0.000 0.861 446 R HN 0.516 nan 8.270 nan 0.000 0.440 447 L N 1.250 122.311 121.223 -0.270 0.000 2.017 447 L HA -0.124 4.216 4.340 0.000 0.000 0.208 447 L C 2.029 178.828 176.870 -0.120 0.000 1.073 447 L CA 1.598 56.420 54.840 -0.031 0.000 0.745 447 L CB -0.379 41.631 42.059 -0.082 0.000 0.894 447 L HN 0.106 nan 8.230 nan 0.000 0.432 448 L N -0.750 120.294 121.223 -0.298 0.000 2.046 448 L HA -0.199 4.141 4.340 0.000 0.000 0.208 448 L C 2.274 179.042 176.870 -0.171 0.000 1.077 448 L CA 1.306 55.932 54.840 -0.356 0.000 0.747 448 L CB -0.914 40.834 42.059 -0.518 0.000 0.896 448 L HN 0.295 nan 8.230 nan 0.000 0.432 449 D N -0.638 119.699 120.400 -0.106 0.000 2.117 449 D HA -0.177 4.463 4.640 0.000 0.000 0.197 449 D C 2.351 178.659 176.300 0.013 0.000 0.987 449 D CA 1.566 55.545 54.000 -0.036 0.000 0.829 449 D CB -0.064 40.723 40.800 -0.021 0.000 0.961 449 D HN 0.145 nan 8.370 nan 0.000 0.460 450 S N 0.092 115.831 115.700 0.065 0.000 2.359 450 S HA -0.114 4.356 4.470 0.000 0.000 0.224 450 S C 2.164 176.789 174.600 0.042 0.000 1.035 450 S CA 0.799 59.057 58.200 0.097 0.000 1.018 450 S CB -0.309 63.018 63.200 0.210 0.000 0.876 450 S HN 0.186 nan 8.310 nan 0.000 0.448 451 L N 0.703 121.945 121.223 0.033 0.000 2.093 451 L HA -0.036 4.304 4.340 0.000 0.000 0.208 451 L C 2.977 179.901 176.870 0.089 0.000 1.085 451 L CA 1.133 56.021 54.840 0.079 0.000 0.755 451 L CB -0.498 41.633 42.059 0.120 0.000 0.904 451 L HN 0.287 nan 8.230 nan 0.000 0.435 452 R N -0.094 120.420 120.500 0.024 0.000 2.075 452 R HA -0.154 4.186 4.340 0.000 0.000 0.232 452 R C 2.269 178.592 176.300 0.038 0.000 1.126 452 R CA 1.273 57.387 56.100 0.024 0.000 0.963 452 R CB -0.313 29.986 30.300 -0.001 0.000 0.858 452 R HN 0.499 nan 8.270 nan 0.000 0.435 453 Q N 0.276 120.095 119.800 0.031 0.000 2.170 453 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 453 Q C 1.499 177.517 176.000 0.031 0.000 0.976 453 Q CA 0.919 56.739 55.803 0.028 0.000 0.858 453 Q CB 0.143 28.895 28.738 0.024 0.000 0.907 453 Q HN 0.255 nan 8.270 nan 0.000 0.433 454 E N -0.687 119.536 120.200 0.039 0.000 2.511 454 E HA -0.020 4.330 4.350 0.000 0.000 0.196 454 E C 1.105 177.745 176.600 0.067 0.000 1.066 454 E CA 0.755 57.176 56.400 0.036 0.000 0.871 454 E CB 0.358 30.068 29.700 0.016 0.000 0.863 454 E HN 0.527 nan 8.360 nan 0.000 0.520 455 G N 0.994 109.841 108.800 0.079 0.000 2.159 455 G HA2 -0.351 3.609 3.960 0.000 0.000 0.256 455 G HA3 -0.351 3.609 3.960 0.000 0.000 0.256 455 G C 0.673 175.645 174.900 0.120 0.000 0.977 455 G CA 0.383 45.530 45.100 0.079 0.000 0.652 455 G HN 0.378 nan 8.290 nan 0.000 0.531 456 F N 0.705 120.640 119.950 -0.025 0.000 2.128 456 F HA 0.366 4.893 4.527 0.000 0.000 0.295 456 F C 1.481 177.273 175.800 -0.013 0.000 1.100 456 F CA 0.856 58.837 58.000 -0.032 0.000 1.260 456 F CB -0.041 38.932 39.000 -0.046 0.000 1.009 456 F HN 0.134 nan 8.300 nan 0.000 0.476 457 L N 1.098 122.284 121.223 -0.062 0.000 2.305 457 L HA 0.187 4.527 4.340 0.000 0.000 0.281 457 L C 1.334 178.188 176.870 -0.027 0.000 1.085 457 L CA 0.277 55.044 54.840 -0.122 0.000 0.813 457 L CB 1.278 43.314 42.059 -0.038 0.000 1.157 457 L HN 0.195 nan 8.230 nan 0.000 0.436 458 T N -2.677 111.877 114.554 -0.001 0.000 3.000 458 T HA 0.213 4.564 4.350 0.000 0.000 0.248 458 T C 0.357 175.116 174.700 0.099 0.000 1.034 458 T CA -0.057 62.092 62.100 0.082 0.000 1.060 458 T CB 0.579 69.559 68.868 0.187 0.000 0.983 458 T HN 0.447 nan 8.240 nan 0.000 0.482 459 D N 0.816 121.274 120.400 0.097 0.000 2.717 459 D HA 0.379 5.019 4.640 0.000 0.000 0.223 459 D C -1.827 174.521 176.300 0.081 0.000 1.240 459 D CA -0.384 53.671 54.000 0.092 0.000 0.801 459 D CB 2.533 43.396 40.800 0.104 0.000 1.556 459 D HN 0.101 nan 8.370 nan 0.000 0.462 460 D N 1.453 121.897 120.400 0.074 0.000 2.185 460 D HA 0.379 5.019 4.640 0.000 0.000 0.247 460 D C 0.913 177.180 176.300 -0.055 0.000 1.027 460 D CA -0.415 53.604 54.000 0.032 0.000 0.861 460 D CB 2.642 43.538 40.800 0.161 0.000 1.202 460 D HN 0.208 nan 8.370 nan 0.000 0.453 461 L N 0.229 121.332 121.223 -0.199 0.000 2.515 461 L HA 0.256 4.596 4.340 0.000 0.000 0.202 461 L C 0.047 176.907 176.870 -0.016 0.000 1.056 461 L CA 0.334 55.094 54.840 -0.134 0.000 0.847 461 L CB 0.595 42.385 42.059 -0.449 0.000 1.131 461 L HN 0.125 nan 8.230 nan 0.000 0.484 462 V N -0.803 119.088 119.914 -0.037 0.000 2.891 462 V HA 0.418 4.538 4.120 0.000 0.000 0.304 462 V C -1.097 175.022 176.094 0.041 0.000 1.171 462 V CA -0.534 61.799 62.300 0.054 0.000 0.943 462 V CB 2.035 33.934 31.823 0.128 0.000 1.037 462 V HN 0.038 nan 8.190 nan 0.000 0.427 463 S N 2.880 118.652 115.700 0.121 0.000 2.614 463 S HA 0.538 5.008 4.470 0.000 0.000 0.288 463 S C -0.642 174.048 174.600 0.151 0.000 1.137 463 S CA -0.512 57.813 58.200 0.208 0.000 0.992 463 S CB 1.761 65.119 63.200 0.262 0.000 1.026 463 S HN 0.814 nan 8.310 nan 0.000 0.486 464 Q N 1.863 121.739 119.800 0.127 0.000 3.048 464 Q HA 0.376 4.716 4.340 0.000 0.000 0.337 464 Q C 0.109 176.019 176.000 -0.150 0.000 0.845 464 Q CA -0.045 55.772 55.803 0.023 0.000 0.942 464 Q CB 0.052 28.819 28.738 0.048 0.000 1.454 464 Q HN 0.820 nan 8.270 nan 0.000 0.392 465 E N 1.060 121.130 120.200 -0.218 0.000 2.501 465 E HA 0.093 4.443 4.350 0.000 0.000 0.200 465 E C 0.450 176.898 176.600 -0.253 0.000 1.016 465 E CA 0.023 56.074 56.400 -0.583 0.000 0.921 465 E CB 0.398 29.619 29.700 -0.797 0.000 1.034 465 E HN 0.624 nan 8.360 nan 0.000 0.468 466 E N -1.216 118.915 120.200 -0.115 0.000 2.676 466 E HA 0.220 4.570 4.350 0.000 0.000 0.222 466 E C 0.119 176.694 176.600 -0.042 0.000 0.968 466 E CA 0.413 56.779 56.400 -0.058 0.000 1.090 466 E CB 1.056 30.748 29.700 -0.014 0.000 1.066 466 E HN 0.447 nan 8.360 nan 0.000 0.496 467 N N 0.278 118.950 118.700 -0.047 0.000 2.599 467 N HA 0.534 5.274 4.740 0.000 0.000 0.283 467 N C -0.200 175.297 175.510 -0.021 0.000 1.160 467 N CA -0.174 52.861 53.050 -0.026 0.000 0.869 467 N CB 1.524 40.005 38.487 -0.009 0.000 1.448 467 N HN 0.188 nan 8.380 nan 0.000 0.535 468 G N 0.029 108.813 108.800 -0.026 0.000 2.428 468 G HA2 0.038 3.999 3.960 0.000 0.000 0.681 468 G HA3 0.038 3.999 3.960 0.000 0.000 0.681 468 G C 0.183 175.080 174.900 -0.005 0.000 1.340 468 G CA -0.270 44.816 45.100 -0.024 0.000 0.915 468 G HN 0.555 nan 8.290 nan 0.000 0.645 469 Q N -0.403 119.386 119.800 -0.019 0.000 2.297 469 Q HA -0.078 4.262 4.340 0.000 0.000 0.208 469 Q C 0.992 177.065 176.000 0.122 0.000 0.981 469 Q CA 1.406 57.237 55.803 0.046 0.000 0.876 469 Q CB 0.081 28.828 28.738 0.015 0.000 0.921 469 Q HN 0.664 nan 8.270 nan 0.000 0.446 470 Q N 0.381 120.270 119.800 0.148 0.000 2.340 470 Q HA 0.367 4.707 4.340 0.000 0.000 0.268 470 Q C -0.919 175.101 176.000 0.033 0.000 1.031 470 Q CA -0.272 55.623 55.803 0.155 0.000 0.804 470 Q CB 1.839 30.736 28.738 0.266 0.000 1.286 470 Q HN 0.076 nan 8.270 nan 0.000 0.448 471 Q N 0.983 120.733 119.800 -0.083 0.000 2.293 471 Q HA 0.622 4.962 4.340 0.000 0.000 0.261 471 Q C -0.597 175.286 176.000 -0.193 0.000 0.960 471 Q CA -0.503 55.062 55.803 -0.396 0.000 0.882 471 Q CB 1.510 29.661 28.738 -0.979 0.000 1.275 471 Q HN 0.506 nan 8.270 nan 0.000 0.445 472 K N 1.767 122.131 120.400 -0.061 0.000 2.316 472 K HA 0.562 4.882 4.320 0.000 0.000 0.251 472 K C -2.078 174.797 176.600 0.459 0.000 0.934 472 K CA -0.726 55.694 56.287 0.221 0.000 0.802 472 K CB 1.748 34.343 32.500 0.158 0.000 1.171 472 K HN 0.673 nan 8.250 nan 0.000 0.426 473 Y N 1.689 122.195 120.300 0.343 0.000 2.373 473 Y HA 0.683 5.233 4.550 0.000 0.000 0.336 473 Y C -1.358 174.595 175.900 0.088 0.000 0.979 473 Y CA -1.391 56.857 58.100 0.248 0.000 1.080 473 Y CB 1.491 40.019 38.460 0.114 0.000 1.190 473 Y HN 0.505 nan 8.280 nan 0.000 0.446 474 L N 7.201 128.023 121.223 -0.668 0.000 2.349 474 L HA 0.875 5.215 4.340 0.000 0.000 0.278 474 L C 0.075 176.352 176.870 -0.989 0.000 0.996 474 L CA -0.529 53.959 54.840 -0.587 0.000 0.825 474 L CB 1.474 43.390 42.059 -0.238 0.000 1.243 474 L HN 0.914 nan 8.230 nan 0.000 0.412 475 G N 2.356 110.656 108.800 -0.834 0.000 2.871 475 G HA2 0.694 4.654 3.960 0.000 0.000 0.282 475 G HA3 0.694 4.654 3.960 0.000 0.000 0.282 475 G C -1.618 173.103 174.900 -0.299 0.000 1.212 475 G CA -0.386 44.383 45.100 -0.552 0.000 0.812 475 G HN 0.195 nan 8.290 nan 0.000 0.547 476 V N 0.061 119.913 119.914 -0.104 0.000 2.709 476 V HA 0.601 4.721 4.120 0.000 0.000 0.308 476 V C 0.131 176.146 176.094 -0.131 0.000 1.062 476 V CA -0.676 61.578 62.300 -0.076 0.000 0.901 476 V CB 0.794 32.671 31.823 0.089 0.000 1.003 476 V HN 1.340 nan 8.190 nan 0.000 0.425 477 C N 3.444 122.587 119.300 -0.262 0.000 2.973 477 C HA 1.000 5.461 4.460 0.000 0.000 0.329 477 C C -0.543 174.165 174.990 -0.470 0.000 1.327 477 C CA -0.939 57.717 59.018 -0.603 0.000 1.632 477 C CB 2.043 29.094 27.740 -1.149 0.000 2.098 477 C HN 1.075 nan 8.230 nan 0.000 0.469 478 R N 1.166 121.321 120.500 -0.574 0.000 2.523 478 R HA 0.543 4.883 4.340 0.000 0.000 0.278 478 R C -1.545 174.731 176.300 -0.040 0.000 1.150 478 R CA -0.552 55.361 56.100 -0.311 0.000 0.987 478 R CB 0.991 31.015 30.300 -0.460 0.000 1.232 478 R HN 0.946 nan 8.270 nan 0.000 0.424 479 L N 5.453 126.726 121.223 0.082 0.000 2.483 479 L HA 0.294 4.634 4.340 0.000 0.000 0.275 479 L C -1.561 175.357 176.870 0.080 0.000 1.220 479 L CA -1.358 53.595 54.840 0.188 0.000 0.833 479 L CB 0.335 42.460 42.059 0.110 0.000 1.102 479 L HN 0.499 nan 8.230 nan 0.000 0.490 480 P HA 0.343 nan 4.420 nan 0.000 0.276 480 P C -0.212 177.093 177.300 0.009 0.000 1.244 480 P CA 0.057 63.176 63.100 0.031 0.000 0.801 480 P CB 1.365 33.078 31.700 0.022 0.000 1.006 481 G N 1.265 110.065 108.800 0.001 0.000 2.515 481 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 481 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 481 G C -3.080 171.817 174.900 -0.005 0.000 1.274 481 G CA -0.886 44.213 45.100 -0.002 0.000 0.874 481 G HN 0.634 nan 8.290 nan 0.000 0.631 482 P HA 0.431 nan 4.420 nan 0.000 0.271 482 P C 1.170 178.469 177.300 -0.001 0.000 1.216 482 P CA 1.522 64.621 63.100 -0.001 0.000 0.771 482 P CB 0.970 32.671 31.700 0.002 0.000 0.864 483 G N 2.365 111.164 108.800 -0.001 0.000 2.212 483 G HA2 -0.225 3.735 3.960 0.000 0.000 0.266 483 G HA3 -0.225 3.735 3.960 0.000 0.000 0.266 483 G C 0.425 175.322 174.900 -0.005 0.000 0.978 483 G CA -0.308 44.794 45.100 0.002 0.000 0.632 483 G HN 0.612 nan 8.290 nan 0.000 0.537 484 R N 0.890 121.377 120.500 -0.021 0.000 2.570 484 R HA 0.355 4.695 4.340 0.000 0.000 0.277 484 R C 1.044 177.301 176.300 -0.071 0.000 1.039 484 R CA 0.157 56.234 56.100 -0.038 0.000 1.065 484 R CB 0.244 30.515 30.300 -0.048 0.000 0.964 484 R HN 0.529 nan 8.270 nan 0.000 0.428 485 R N 1.189 121.660 120.500 -0.048 0.000 2.549 485 R HA 0.249 4.589 4.340 0.000 0.000 0.267 485 R C -0.251 175.983 176.300 -0.110 0.000 1.045 485 R CA -0.774 55.309 56.100 -0.028 0.000 1.115 485 R CB 0.598 30.922 30.300 0.040 0.000 1.121 485 R HN 0.519 nan 8.270 nan 0.000 0.543 486 H N 0.710 119.726 119.070 -0.090 0.000 2.582 486 H HA 0.305 4.861 4.556 0.000 0.000 0.345 486 H C -0.098 175.247 175.328 0.029 0.000 1.104 486 H CA 0.084 56.036 56.048 -0.161 0.000 1.390 486 H CB 0.702 30.123 29.762 -0.568 0.000 1.461 486 H HN 0.063 nan 8.280 nan 0.000 0.551 487 R N 1.815 122.376 120.500 0.101 0.000 2.771 487 R HA 0.407 4.747 4.340 0.000 0.000 0.274 487 R C -0.410 175.769 176.300 -0.200 0.000 0.987 487 R CA -1.123 54.985 56.100 0.014 0.000 0.908 487 R CB 1.688 31.961 30.300 -0.045 0.000 1.213 487 R HN 0.555 nan 8.270 nan 0.000 0.468 488 R N 1.365 121.577 120.500 -0.480 0.000 2.389 488 R HA 0.318 4.658 4.340 0.000 0.000 0.295 488 R C -0.385 175.733 176.300 -0.303 0.000 1.075 488 R CA -0.692 55.050 56.100 -0.596 0.000 1.005 488 R CB 0.396 30.229 30.300 -0.780 0.000 0.987 488 R HN 0.319 nan 8.270 nan 0.000 0.452 489 L N 3.083 124.157 121.223 -0.248 0.000 2.409 489 L HA 0.421 4.761 4.340 0.000 0.000 0.272 489 L C -1.386 175.442 176.870 -0.071 0.000 0.980 489 L CA -0.436 54.340 54.840 -0.107 0.000 0.826 489 L CB 2.006 44.041 42.059 -0.041 0.000 1.268 489 L HN 0.420 nan 8.230 nan 0.000 0.407 490 D N 5.810 126.194 120.400 -0.027 0.000 2.375 490 D HA 0.583 5.223 4.640 0.000 0.000 0.247 490 D C -0.646 175.685 176.300 0.051 0.000 1.061 490 D CA 0.259 54.260 54.000 0.001 0.000 0.834 490 D CB 2.265 43.059 40.800 -0.009 0.000 1.247 490 D HN 0.441 nan 8.370 nan 0.000 0.489 491 I N 2.491 123.146 120.570 0.140 0.000 2.466 491 I HA 0.421 4.591 4.170 0.000 0.000 0.289 491 I C -0.750 175.450 176.117 0.137 0.000 1.026 491 I CA -0.860 60.510 61.300 0.117 0.000 1.078 491 I CB 1.666 39.735 38.000 0.115 0.000 1.249 491 I HN 0.085 nan 8.210 nan 0.000 0.429 492 I N 6.722 127.298 120.570 0.011 0.000 2.466 492 I HA 0.407 4.577 4.170 0.000 0.000 0.289 492 I C -0.501 175.676 176.117 0.099 0.000 1.026 492 I CA -0.618 60.672 61.300 -0.016 0.000 1.078 492 I CB 2.083 39.812 38.000 -0.452 0.000 1.249 492 I HN 0.108 nan 8.210 nan 0.000 0.429 493 V N 6.566 126.595 119.914 0.192 0.000 2.409 493 V HA 0.751 4.871 4.120 0.000 0.000 0.291 493 V C -0.273 175.928 176.094 0.179 0.000 1.020 493 V CA -0.707 61.721 62.300 0.212 0.000 0.848 493 V CB 1.765 33.775 31.823 0.313 0.000 0.990 493 V HN 0.565 nan 8.190 nan 0.000 0.430 494 V N 3.461 123.464 119.914 0.149 0.000 3.040 494 V HA 0.813 4.933 4.120 0.000 0.000 0.312 494 V C -2.782 173.207 176.094 -0.174 0.000 1.115 494 V CA -2.581 59.777 62.300 0.097 0.000 0.998 494 V CB 2.583 34.514 31.823 0.180 0.000 1.042 494 V HN 0.637 nan 8.190 nan 0.000 0.433 495 P HA 0.110 nan 4.420 nan 0.000 0.274 495 P C -0.122 177.081 177.300 -0.161 0.000 1.231 495 P CA 0.086 62.799 63.100 -0.645 0.000 0.790 495 P CB 0.769 32.372 31.700 -0.161 0.000 0.951 496 Y N 2.474 122.623 120.300 -0.251 0.000 2.241 496 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 496 Y C 2.562 178.492 175.900 0.051 0.000 1.166 496 Y CA 2.486 60.541 58.100 -0.076 0.000 1.203 496 Y CB -0.949 37.471 38.460 -0.068 0.000 0.977 496 Y HN 0.403 nan 8.280 nan 0.000 0.529 497 S N -1.008 114.728 115.700 0.059 0.000 2.442 497 S HA -0.166 4.304 4.470 0.000 0.000 0.236 497 S C 1.466 176.073 174.600 0.011 0.000 1.007 497 S CA 1.477 59.686 58.200 0.014 0.000 0.965 497 S CB -0.331 62.897 63.200 0.047 0.000 0.773 497 S HN 0.644 nan 8.310 nan 0.000 0.504 498 E N -0.551 119.681 120.200 0.054 0.000 2.498 498 E HA 0.247 4.597 4.350 0.000 0.000 0.203 498 E C 0.840 177.520 176.600 0.134 0.000 1.013 498 E CA -0.375 56.081 56.400 0.093 0.000 0.927 498 E CB -0.044 29.743 29.700 0.145 0.000 1.012 498 E HN 0.479 nan 8.360 nan 0.000 0.482 499 F N 2.346 122.246 119.950 -0.082 0.000 2.065 499 F HA -0.261 4.266 4.527 0.000 0.000 0.298 499 F C 2.190 177.983 175.800 -0.012 0.000 1.112 499 F CA 1.734 59.700 58.000 -0.056 0.000 1.212 499 F CB -0.565 38.322 39.000 -0.187 0.000 0.975 499 F HN 0.028 nan 8.300 nan 0.000 0.476 500 A N -0.668 122.060 122.820 -0.153 0.000 1.883 500 A HA -0.258 4.063 4.320 0.000 0.000 0.217 500 A C 2.429 179.947 177.584 -0.111 0.000 1.186 500 A CA 2.002 53.922 52.037 -0.196 0.000 0.624 500 A CB -1.650 17.302 19.000 -0.080 0.000 0.822 500 A HN 0.554 nan 8.150 nan 0.000 0.444 501 C N -1.210 118.065 119.300 -0.042 0.000 2.432 501 C HA 0.194 4.654 4.460 0.000 0.000 0.280 501 C C 3.250 178.242 174.990 0.004 0.000 1.353 501 C CA 0.494 59.499 59.018 -0.022 0.000 1.766 501 C CB -1.296 26.431 27.740 -0.022 0.000 1.924 501 C HN 0.695 nan 8.230 nan 0.000 0.509 502 A N 0.117 122.972 122.820 0.058 0.000 1.872 502 A HA -0.054 4.266 4.320 0.000 0.000 0.214 502 A C 1.994 179.727 177.584 0.248 0.000 1.187 502 A CA 1.176 53.352 52.037 0.232 0.000 0.614 502 A CB -0.635 18.579 19.000 0.358 0.000 0.826 502 A HN 0.424 nan 8.150 nan 0.000 0.442 503 L N -0.505 120.720 121.223 0.003 0.000 2.012 503 L HA -0.158 4.182 4.340 0.000 0.000 0.210 503 L C 2.309 179.185 176.870 0.009 0.000 1.073 503 L CA 2.113 56.910 54.840 -0.072 0.000 0.748 503 L CB -0.688 41.115 42.059 -0.427 0.000 0.891 503 L HN 0.404 nan 8.230 nan 0.000 0.431 504 L N -1.597 119.626 121.223 -0.001 0.000 1.989 504 L HA -0.263 4.077 4.340 0.000 0.000 0.211 504 L C 2.382 179.263 176.870 0.018 0.000 1.071 504 L CA 2.041 56.903 54.840 0.037 0.000 0.749 504 L CB -1.051 41.037 42.059 0.048 0.000 0.890 504 L HN 0.441 nan 8.230 nan 0.000 0.431 505 Y N -0.670 119.542 120.300 -0.146 0.000 2.133 505 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 505 Y C 2.108 177.823 175.900 -0.309 0.000 1.134 505 Y CA 1.887 59.810 58.100 -0.295 0.000 1.133 505 Y CB -0.518 37.617 38.460 -0.542 0.000 0.987 505 Y HN 0.213 nan 8.280 nan 0.000 0.502 506 F N -0.669 119.266 119.950 -0.025 0.000 2.604 506 F HA -0.078 4.449 4.527 0.000 0.000 0.298 506 F C 2.320 178.063 175.800 -0.095 0.000 1.131 506 F CA 1.392 59.343 58.000 -0.081 0.000 1.457 506 F CB -0.806 38.238 39.000 0.073 0.000 1.095 506 F HN -0.029 nan 8.300 nan 0.000 0.574 507 T N -0.936 113.634 114.554 0.026 0.000 2.978 507 T HA 0.261 4.611 4.350 0.000 0.000 0.262 507 T C 1.562 176.202 174.700 -0.101 0.000 1.063 507 T CA 0.925 63.016 62.100 -0.014 0.000 1.140 507 T CB -0.659 68.189 68.868 -0.034 0.000 0.886 507 T HN 0.471 nan 8.240 nan 0.000 0.470 508 G N 1.590 110.293 108.800 -0.161 0.000 2.552 508 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 508 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 508 G C 0.385 175.173 174.900 -0.187 0.000 1.234 508 G CA 0.028 45.037 45.100 -0.153 0.000 0.944 508 G HN 1.017 nan 8.290 nan 0.000 0.568 509 S N 0.148 115.762 115.700 -0.145 0.000 2.617 509 S HA 0.603 5.073 4.470 0.000 0.000 0.259 509 S C 1.988 176.605 174.600 0.028 0.000 1.301 509 S CA 0.841 59.030 58.200 -0.019 0.000 0.984 509 S CB 1.094 64.331 63.200 0.062 0.000 0.954 509 S HN 2.345 nan 8.310 nan 0.000 0.572 510 A N 0.188 123.024 122.820 0.027 0.000 1.917 510 A HA -0.163 4.157 4.320 0.000 0.000 0.219 510 A C 2.103 179.740 177.584 0.090 0.000 1.182 510 A CA 2.243 54.291 52.037 0.018 0.000 0.633 510 A CB -1.564 17.462 19.000 0.043 0.000 0.819 510 A HN 1.084 nan 8.150 nan 0.000 0.448 511 H N -2.872 116.261 119.070 0.106 0.000 2.551 511 H HA 0.165 4.721 4.556 0.000 0.000 0.266 511 H C 1.433 176.893 175.328 0.220 0.000 0.964 511 H CA 0.724 56.871 56.048 0.165 0.000 1.180 511 H CB -0.064 29.827 29.762 0.215 0.000 1.408 511 H HN 0.489 nan 8.280 nan 0.000 0.563 512 F N 0.495 120.492 119.950 0.078 0.000 2.163 512 F HA -0.108 4.419 4.527 0.000 0.000 0.297 512 F C 1.785 177.403 175.800 -0.303 0.000 1.094 512 F CA 1.057 58.845 58.000 -0.353 0.000 1.290 512 F CB -0.122 38.416 39.000 -0.769 0.000 1.017 512 F HN 0.114 nan 8.300 nan 0.000 0.483 513 N N 0.910 119.526 118.700 -0.140 0.000 2.120 513 N HA -0.145 4.595 4.740 0.000 0.000 0.188 513 N C 1.890 177.273 175.510 -0.211 0.000 1.024 513 N CA 1.497 54.434 53.050 -0.188 0.000 0.852 513 N CB -0.441 37.998 38.487 -0.081 0.000 1.003 513 N HN 0.363 nan 8.380 nan 0.000 0.424 514 R N 0.368 120.770 120.500 -0.163 0.000 2.081 514 R HA 0.043 4.383 4.340 0.000 0.000 0.235 514 R C 2.323 178.507 176.300 -0.193 0.000 1.131 514 R CA 1.338 57.345 56.100 -0.155 0.000 0.960 514 R CB -0.298 29.898 30.300 -0.173 0.000 0.856 514 R HN 0.126 nan 8.270 nan 0.000 0.436 515 S N 1.024 116.587 115.700 -0.227 0.000 2.356 515 S HA -0.163 4.307 4.470 0.000 0.000 0.223 515 S C 1.886 176.346 174.600 -0.234 0.000 1.032 515 S CA 1.300 59.414 58.200 -0.144 0.000 1.005 515 S CB -0.150 63.109 63.200 0.099 0.000 0.867 515 S HN 0.286 nan 8.310 nan 0.000 0.449 516 M N 1.226 120.548 119.600 -0.463 0.000 2.159 516 M HA -0.126 4.354 4.480 0.000 0.000 0.263 516 M C 1.805 177.932 176.300 -0.289 0.000 1.063 516 M CA 1.455 56.465 55.300 -0.483 0.000 1.110 516 M CB -0.140 31.996 32.600 -0.774 0.000 1.374 516 M HN 0.146 nan 8.290 nan 0.000 0.411 517 K N 0.021 120.282 120.400 -0.231 0.000 2.057 517 K HA -0.095 4.225 4.320 0.000 0.000 0.207 517 K C 1.999 178.527 176.600 -0.120 0.000 1.049 517 K CA 1.438 57.634 56.287 -0.152 0.000 0.931 517 K CB -0.326 32.107 32.500 -0.112 0.000 0.714 517 K HN 0.404 nan 8.250 nan 0.000 0.440 518 A N 2.009 124.761 122.820 -0.113 0.000 1.933 518 A HA -0.152 4.168 4.320 0.000 0.000 0.218 518 A C 2.064 179.600 177.584 -0.078 0.000 1.175 518 A CA 1.053 53.040 52.037 -0.084 0.000 0.628 518 A CB -0.582 18.374 19.000 -0.074 0.000 0.814 518 A HN 0.251 nan 8.150 nan 0.000 0.444 519 L N -0.397 120.770 121.223 -0.094 0.000 2.083 519 L HA -0.150 4.191 4.340 0.000 0.000 0.209 519 L C 2.610 179.434 176.870 -0.076 0.000 1.083 519 L CA 2.383 57.177 54.840 -0.077 0.000 0.752 519 L CB -1.251 40.754 42.059 -0.089 0.000 0.899 519 L HN 0.410 nan 8.230 nan 0.000 0.433 520 A N 0.113 122.874 122.820 -0.098 0.000 1.877 520 A HA -0.265 4.056 4.320 0.000 0.000 0.216 520 A C 2.409 179.955 177.584 -0.063 0.000 1.186 520 A CA 1.827 53.813 52.037 -0.084 0.000 0.620 520 A CB -0.577 18.363 19.000 -0.100 0.000 0.822 520 A HN 0.477 nan 8.150 nan 0.000 0.443 521 K N -0.250 120.112 120.400 -0.064 0.000 2.113 521 K HA -0.193 4.127 4.320 0.000 0.000 0.208 521 K C 2.030 178.604 176.600 -0.044 0.000 1.047 521 K CA 2.078 58.334 56.287 -0.052 0.000 0.928 521 K CB -0.365 32.103 32.500 -0.053 0.000 0.716 521 K HN 0.647 nan 8.250 nan 0.000 0.446 522 T N -1.660 112.868 114.554 -0.044 0.000 3.007 522 T HA -0.018 4.332 4.350 0.000 0.000 0.270 522 T C 1.186 175.868 174.700 -0.030 0.000 1.107 522 T CA 0.793 62.872 62.100 -0.035 0.000 1.118 522 T CB 0.010 68.859 68.868 -0.032 0.000 0.889 522 T HN 0.184 nan 8.240 nan 0.000 0.506 523 K N 0.752 121.133 120.400 -0.033 0.000 2.498 523 K HA 0.399 4.719 4.320 0.000 0.000 0.207 523 K C 1.131 177.715 176.600 -0.026 0.000 1.033 523 K CA 0.111 56.383 56.287 -0.026 0.000 1.138 523 K CB 0.305 32.789 32.500 -0.026 0.000 0.860 523 K HN 0.446 nan 8.250 nan 0.000 0.490 524 G N 1.761 110.544 108.800 -0.029 0.000 2.160 524 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 524 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 524 G C 0.014 174.897 174.900 -0.029 0.000 1.008 524 G CA 0.532 45.616 45.100 -0.027 0.000 0.724 524 G HN 0.251 nan 8.290 nan 0.000 0.514 525 M N -0.720 118.859 119.600 -0.035 0.000 2.755 525 M HA 0.713 5.193 4.480 0.000 0.000 0.298 525 M C -0.089 176.184 176.300 -0.045 0.000 1.251 525 M CA -0.842 54.435 55.300 -0.038 0.000 0.817 525 M CB 2.509 35.085 32.600 -0.040 0.000 1.760 525 M HN 0.205 nan 8.290 nan 0.000 0.473 526 S N 1.126 116.799 115.700 -0.046 0.000 2.571 526 S HA 0.729 5.199 4.470 0.000 0.000 0.284 526 S C -2.032 172.532 174.600 -0.060 0.000 1.128 526 S CA -0.678 57.491 58.200 -0.052 0.000 0.970 526 S CB 1.297 64.472 63.200 -0.041 0.000 1.039 526 S HN 0.553 nan 8.310 nan 0.000 0.485 527 L N 5.015 126.191 121.223 -0.078 0.000 2.333 527 L HA 0.856 5.196 4.340 0.000 0.000 0.280 527 L C -0.189 176.613 176.870 -0.112 0.000 1.004 527 L CA 0.221 55.005 54.840 -0.092 0.000 0.820 527 L CB 1.706 43.695 42.059 -0.116 0.000 1.247 527 L HN 0.799 nan 8.230 nan 0.000 0.416 528 S N 2.663 118.287 115.700 -0.126 0.000 2.810 528 S HA 0.497 4.967 4.470 0.000 0.000 0.315 528 S C 0.479 174.891 174.600 -0.314 0.000 1.138 528 S CA -0.130 57.936 58.200 -0.223 0.000 0.889 528 S CB 1.126 64.247 63.200 -0.131 0.000 1.236 528 S HN 0.679 nan 8.310 nan 0.000 0.548 529 E N 0.315 120.156 120.200 -0.599 0.000 2.418 529 E HA -0.136 4.214 4.350 0.000 0.000 0.197 529 E C 0.806 177.201 176.600 -0.342 0.000 1.026 529 E CA 0.941 56.993 56.400 -0.580 0.000 0.862 529 E CB -0.488 28.656 29.700 -0.927 0.000 0.799 529 E HN 0.769 nan 8.360 nan 0.000 0.518 530 H N 1.142 120.148 119.070 -0.107 0.000 2.418 530 H HA 0.470 5.027 4.556 0.000 0.000 0.300 530 H C 1.088 176.396 175.328 -0.033 0.000 1.041 530 H CA 1.124 57.149 56.048 -0.038 0.000 1.364 530 H CB 0.650 30.390 29.762 -0.038 0.000 1.439 530 H HN 0.322 nan 8.280 nan 0.000 0.540 531 A N 0.338 123.197 122.820 0.065 0.000 2.515 531 A HA 0.406 4.726 4.320 0.000 0.000 0.292 531 A C -1.959 175.617 177.584 -0.014 0.000 1.065 531 A CA -0.697 51.354 52.037 0.022 0.000 0.641 531 A CB 0.734 19.755 19.000 0.035 0.000 1.306 531 A HN 0.078 nan 8.150 nan 0.000 0.441 532 L N 1.510 122.722 121.223 -0.019 0.000 2.282 532 L HA 0.830 5.170 4.340 0.000 0.000 0.288 532 L C 0.111 176.968 176.870 -0.021 0.000 1.033 532 L CA 0.587 55.407 54.840 -0.033 0.000 0.807 532 L CB 1.373 43.410 42.059 -0.036 0.000 1.209 532 L HN 1.314 nan 8.230 nan 0.000 0.423 533 S N 1.114 116.799 115.700 -0.025 0.000 2.638 533 S HA 0.703 5.174 4.470 0.000 0.000 0.274 533 S C -0.236 174.351 174.600 -0.022 0.000 1.157 533 S CA -0.265 57.924 58.200 -0.018 0.000 0.826 533 S CB 0.941 64.133 63.200 -0.014 0.000 1.139 533 S HN 0.898 nan 8.310 nan 0.000 0.474 534 T N -0.450 114.093 114.554 -0.018 0.000 2.795 534 T HA 0.535 4.885 4.350 0.000 0.000 0.314 534 T C 0.791 175.478 174.700 -0.022 0.000 1.069 534 T CA -0.138 61.950 62.100 -0.019 0.000 1.071 534 T CB -0.352 68.507 68.868 -0.016 0.000 0.988 534 T HN 1.629 nan 8.240 nan 0.000 0.543 535 A N 1.874 124.679 122.820 -0.024 0.000 2.584 535 A HA 0.373 4.693 4.320 0.000 0.000 0.239 535 A C 0.719 178.289 177.584 -0.024 0.000 1.043 535 A CA -0.559 51.462 52.037 -0.026 0.000 0.756 535 A CB -0.618 18.366 19.000 -0.027 0.000 0.963 535 A HN 0.926 nan 8.150 nan 0.000 0.511 536 V N 3.733 123.633 119.914 -0.024 0.000 2.788 536 V HA 0.024 4.144 4.120 0.000 0.000 0.307 536 V C 0.843 176.925 176.094 -0.020 0.000 1.069 536 V CA -0.219 62.069 62.300 -0.021 0.000 1.173 536 V CB 0.750 32.561 31.823 -0.020 0.000 0.925 536 V HN 0.598 nan 8.190 nan 0.000 0.492 537 V N 6.547 126.451 119.914 -0.017 0.000 2.637 537 V HA 0.304 4.424 4.120 0.000 0.000 0.296 537 V C 0.539 176.624 176.094 -0.014 0.000 1.046 537 V CA 0.044 62.334 62.300 -0.017 0.000 1.066 537 V CB 0.552 32.367 31.823 -0.013 0.000 0.968 537 V HN 0.884 nan 8.190 nan 0.000 0.483 542 G N -0.523 108.301 108.800 0.041 0.000 2.232 542 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 542 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 542 G C 0.375 175.288 174.900 0.021 0.000 0.996 542 G CA -0.076 45.036 45.100 0.020 0.000 0.626 542 G HN 0.510 nan 8.290 nan 0.000 0.509 543 C N 2.475 121.800 119.300 0.041 0.000 2.499 543 C HA 0.696 5.156 4.460 0.000 0.000 0.386 543 C C 1.189 176.190 174.990 0.019 0.000 1.293 543 C CA 0.056 59.091 59.018 0.030 0.000 1.884 543 C CB 0.063 27.826 27.740 0.039 0.000 2.509 543 C HN 0.940 nan 8.230 nan 0.000 0.566 544 K N 1.709 122.114 120.400 0.008 0.000 2.366 544 K HA 0.421 4.741 4.320 0.000 0.000 0.279 544 K C -0.153 176.450 176.600 0.005 0.000 1.098 544 K CA 0.680 56.969 56.287 0.002 0.000 1.087 544 K CB -0.589 nan 32.500 nan 0.000 0.901 544 K HN 1.258 nan 8.250 nan 0.000 0.463 545 V N 1.053 120.970 119.914 0.005 0.000 2.611 545 V HA 0.690 4.810 4.120 0.000 0.000 0.286 545 V C 0.683 176.777 176.094 -0.000 0.000 1.118 545 V CA 0.067 62.370 62.300 0.006 0.000 1.334 545 V CB -0.595 31.237 31.823 0.015 0.000 1.555 545 V HN 1.732 nan 8.190 nan 0.000 0.594 546 G N 1.960 110.758 108.800 -0.004 0.000 2.640 546 G HA2 0.127 4.087 3.960 0.000 0.000 0.686 546 G HA3 0.127 4.087 3.960 0.000 0.000 0.686 546 G C -3.162 171.732 174.900 -0.011 0.000 1.229 546 G CA -0.151 44.944 45.100 -0.008 0.000 0.796 546 G HN 0.612 nan 8.290 nan 0.000 0.654 547 P HA 0.476 nan 4.420 nan 0.000 0.274 547 P C 0.944 178.234 177.300 -0.016 0.000 1.246 547 P CA 0.572 63.662 63.100 -0.016 0.000 0.795 547 P CB 0.985 32.673 31.700 -0.021 0.000 1.006 548 G N 0.858 109.648 108.800 -0.016 0.000 2.563 548 G HA2 0.312 4.272 3.960 0.000 0.000 0.283 548 G HA3 0.312 4.272 3.960 0.000 0.000 0.283 548 G C -0.485 174.407 174.900 -0.014 0.000 1.309 548 G CA -0.776 44.315 45.100 -0.016 0.000 1.022 548 G HN 0.599 nan 8.290 nan 0.000 0.501 549 R N -0.482 120.010 120.500 -0.012 0.000 2.340 549 R HA 0.350 4.690 4.340 0.000 0.000 0.300 549 R C -0.244 176.051 176.300 -0.008 0.000 1.069 549 R CA -0.534 55.560 56.100 -0.009 0.000 0.984 549 R CB 0.677 30.972 30.300 -0.007 0.000 1.003 549 R HN 0.191 nan 8.270 nan 0.000 0.459 550 V N 6.588 126.498 119.914 -0.005 0.000 2.655 550 V HA 0.035 4.155 4.120 0.000 0.000 0.300 550 V C 0.383 176.477 176.094 -0.000 0.000 1.044 550 V CA 0.210 62.509 62.300 -0.002 0.000 1.095 550 V CB 0.794 32.618 31.823 0.002 0.000 0.952 550 V HN 0.639 nan 8.190 nan 0.000 0.485 551 L N 7.253 128.476 121.223 -0.001 0.000 2.276 551 L HA 0.409 4.749 4.340 0.000 0.000 0.286 551 L C -2.324 174.548 176.870 0.004 0.000 1.024 551 L CA -1.854 52.986 54.840 0.001 0.000 0.826 551 L CB 1.395 43.453 42.059 -0.003 0.000 1.211 551 L HN 0.452 nan 8.230 nan 0.000 0.422 552 P HA 0.009 nan 4.420 nan 0.000 0.262 552 P C -0.406 176.898 177.300 0.008 0.000 1.182 552 P CA 0.142 63.248 63.100 0.009 0.000 0.761 552 P CB 0.428 32.136 31.700 0.013 0.000 0.795 553 T N 0.445 115.001 114.554 0.002 0.000 3.103 553 T HA 0.368 4.718 4.350 0.000 0.000 0.352 553 T C -2.396 172.295 174.700 -0.014 0.000 1.048 553 T CA -1.907 60.195 62.100 0.003 0.000 1.175 553 T CB 1.222 70.094 68.868 0.006 0.000 1.029 553 T HN 0.033 nan 8.240 nan 0.000 0.498 554 P HA 0.006 nan 4.420 nan 0.000 0.218 554 P C 0.867 178.145 177.300 -0.036 0.000 1.149 554 P CA 1.161 64.239 63.100 -0.036 0.000 0.817 554 P CB 0.181 31.882 31.700 0.001 0.000 0.785 555 T N -5.229 109.320 114.554 -0.009 0.000 2.887 555 T HA 0.327 4.677 4.350 0.000 0.000 0.292 555 T C 0.858 175.580 174.700 0.036 0.000 1.087 555 T CA -0.793 61.304 62.100 -0.005 0.000 1.009 555 T CB 1.716 70.579 68.868 -0.008 0.000 1.203 555 T HN -0.158 nan 8.240 nan 0.000 0.518 556 E N 0.199 120.441 120.200 0.069 0.000 2.118 556 E HA -0.160 4.191 4.350 0.000 0.000 0.195 556 E C 1.644 178.489 176.600 0.409 0.000 0.992 556 E CA 1.183 57.728 56.400 0.241 0.000 0.804 556 E CB -0.074 29.819 29.700 0.321 0.000 0.741 556 E HN 0.517 nan 8.360 nan 0.000 0.458 557 K N 0.908 121.405 120.400 0.163 0.000 2.103 557 K HA -0.149 4.171 4.320 0.000 0.000 0.207 557 K C 1.598 178.308 176.600 0.183 0.000 1.048 557 K CA 1.347 57.669 56.287 0.058 0.000 0.930 557 K CB -0.113 32.229 32.500 -0.264 0.000 0.716 557 K HN 0.115 nan 8.250 nan 0.000 0.444 558 D N -0.106 120.364 120.400 0.115 0.000 2.144 558 D HA -0.116 4.525 4.640 0.000 0.000 0.199 558 D C 1.863 178.234 176.300 0.118 0.000 0.984 558 D CA 1.028 55.083 54.000 0.092 0.000 0.834 558 D CB -0.119 40.709 40.800 0.047 0.000 0.955 558 D HN -0.039 nan 8.370 nan 0.000 0.465 559 V N 0.812 120.812 119.914 0.144 0.000 2.295 559 V HA -0.234 3.886 4.120 0.000 0.000 0.246 559 V C 2.234 178.366 176.094 0.064 0.000 1.049 559 V CA 1.349 63.688 62.300 0.064 0.000 1.024 559 V CB -0.686 31.142 31.823 0.008 0.000 0.648 559 V HN 0.033 nan 8.190 nan 0.000 0.447 560 F N 0.393 120.403 119.950 0.100 0.000 2.134 560 F HA -0.141 4.386 4.527 0.000 0.000 0.299 560 F C 2.637 178.487 175.800 0.082 0.000 1.097 560 F CA 2.099 60.167 58.000 0.114 0.000 1.264 560 F CB -0.550 38.581 39.000 0.219 0.000 1.001 560 F HN -0.023 nan 8.300 nan 0.000 0.479 561 R N 0.827 121.491 120.500 0.273 0.000 2.080 561 R HA -0.180 4.160 4.340 0.000 0.000 0.236 561 R C 2.066 178.423 176.300 0.095 0.000 1.137 561 R CA 1.695 57.887 56.100 0.153 0.000 0.943 561 R CB -0.664 29.699 30.300 0.106 0.000 0.846 561 R HN 0.306 nan 8.270 nan 0.000 0.431 562 L N 0.675 121.940 121.223 0.070 0.000 2.362 562 L HA -0.102 4.238 4.340 0.000 0.000 0.219 562 L C 1.835 178.716 176.870 0.018 0.000 1.134 562 L CA 0.619 55.479 54.840 0.034 0.000 0.807 562 L CB -0.078 41.992 42.059 0.019 0.000 0.927 562 L HN 0.317 nan 8.230 nan 0.000 0.447 563 L N -0.620 120.614 121.223 0.018 0.000 2.607 563 L HA 0.209 4.549 4.340 0.000 0.000 0.228 563 L C 1.368 178.253 176.870 0.025 0.000 1.123 563 L CA 0.274 55.109 54.840 -0.009 0.000 0.890 563 L CB -0.168 41.847 42.059 -0.074 0.000 1.103 563 L HN 0.403 nan 8.230 nan 0.000 0.468 564 G N 1.282 110.118 108.800 0.060 0.000 2.225 564 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 564 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 564 G C -0.008 174.952 174.900 0.101 0.000 1.024 564 G CA 0.131 45.275 45.100 0.072 0.000 0.784 564 G HN 0.266 nan 8.290 nan 0.000 0.507 565 L N -0.100 121.217 121.223 0.155 0.000 2.317 565 L HA 0.490 4.830 4.340 0.000 0.000 0.281 565 L C -1.933 175.125 176.870 0.314 0.000 1.024 565 L CA -2.454 52.520 54.840 0.223 0.000 0.810 565 L CB 1.812 44.009 42.059 0.231 0.000 1.240 565 L HN -0.139 nan 8.230 nan 0.000 0.427 566 P HA -0.014 nan 4.420 nan 0.000 0.268 566 P C -1.032 176.374 177.300 0.176 0.000 1.205 566 P CA -0.080 63.133 63.100 0.189 0.000 0.771 566 P CB 0.268 32.050 31.700 0.136 0.000 0.858 567 Y N 3.474 123.704 120.300 -0.116 0.000 2.497 567 Y HA 0.135 4.685 4.550 0.000 0.000 0.334 567 Y C 0.522 176.143 175.900 -0.465 0.000 1.199 567 Y CA 0.313 58.071 58.100 -0.570 0.000 1.425 567 Y CB 0.577 38.770 38.460 -0.446 0.000 1.291 567 Y HN 0.275 nan 8.280 nan 0.000 0.562 568 R N 4.660 124.202 120.500 -1.596 0.000 2.513 568 R HA 0.221 4.561 4.340 0.000 0.000 0.301 568 R C -0.797 174.855 176.300 -1.080 0.000 0.968 568 R CA -1.067 54.517 56.100 -0.861 0.000 0.872 568 R CB 1.525 31.634 30.300 -0.317 0.000 1.177 568 R HN 0.631 nan 8.270 nan 0.000 0.444 569 E N 2.800 122.675 120.200 -0.543 0.000 2.408 569 E HA 0.007 4.357 4.350 0.000 0.000 0.259 569 E C -1.610 174.808 176.600 -0.303 0.000 1.110 569 E CA -1.782 54.437 56.400 -0.302 0.000 0.929 569 E CB 0.473 30.113 29.700 -0.101 0.000 0.971 569 E HN 0.296 nan 8.360 nan 0.000 0.438 570 P HA -0.214 nan 4.420 nan 0.000 0.216 570 P C 0.895 178.070 177.300 -0.207 0.000 1.154 570 P CA 2.348 65.319 63.100 -0.214 0.000 0.865 570 P CB 0.139 31.768 31.700 -0.119 0.000 0.789 571 A N -0.433 122.302 122.820 -0.141 0.000 2.121 571 A HA -0.171 4.149 4.320 0.000 0.000 0.218 571 A C 1.683 179.218 177.584 -0.082 0.000 1.154 571 A CA 1.267 53.245 52.037 -0.099 0.000 0.679 571 A CB -0.946 18.013 19.000 -0.069 0.000 0.795 571 A HN 0.273 nan 8.150 nan 0.000 0.458 572 E N -0.744 119.384 120.200 -0.121 0.000 2.465 572 E HA 0.073 4.423 4.350 0.000 0.000 0.191 572 E C 0.649 177.200 176.600 -0.081 0.000 1.053 572 E CA -0.089 56.285 56.400 -0.043 0.000 0.869 572 E CB 0.197 29.867 29.700 -0.050 0.000 0.977 572 E HN 0.531 nan 8.360 nan 0.000 0.483 573 R N 0.613 120.897 120.500 -0.359 0.000 2.577 573 R HA 0.076 4.416 4.340 0.000 0.000 0.344 573 R C -0.049 175.950 176.300 -0.503 0.000 1.037 573 R CA -0.101 55.442 56.100 -0.928 0.000 1.102 573 R CB 0.322 29.706 30.300 -1.527 0.000 1.313 573 R HN -0.073 nan 8.270 nan 0.000 0.561 574 D N 0.731 121.110 120.400 -0.035 0.000 2.801 574 D HA 0.004 4.644 4.640 0.000 0.000 0.232 574 D C -0.390 176.128 176.300 0.364 0.000 1.128 574 D CA -0.055 54.005 54.000 0.100 0.000 1.003 574 D CB 0.097 40.936 40.800 0.065 0.000 1.110 574 D HN 0.034 nan 8.370 nan 0.000 0.477 575 W N 0.000 121.349 121.300 0.082 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.410 57.345 0.108 0.000 1.226 575 W CB 0.000 29.618 29.460 0.263 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535