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 3iad_1_C DATA FIRST_RESID 252 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIXXXXX XXXXXXXXXX XGNQVSEFIS DATA SEQUENCE NTFLD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 252 T C 0.000 174.691 174.700 -0.016 0.000 1.109 252 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 252 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 253 E N 0.453 120.644 120.200 -0.015 0.000 2.008 253 E HA -0.138 4.208 4.350 -0.007 0.000 0.191 253 E C 1.988 178.576 176.600 -0.020 0.000 0.986 253 E CA 2.098 58.487 56.400 -0.017 0.000 0.807 253 E CB -0.216 29.474 29.700 -0.016 0.000 0.766 253 E HN 0.741 nan 8.360 nan 0.000 0.450 254 Q N 0.934 120.722 119.800 -0.020 0.000 2.112 254 Q HA -0.188 4.148 4.340 -0.007 0.000 0.206 254 Q C 1.940 177.925 176.000 -0.025 0.000 0.987 254 Q CA 1.977 57.766 55.803 -0.022 0.000 0.858 254 Q CB -0.696 28.030 28.738 -0.020 0.000 0.905 254 Q HN 0.345 nan 8.270 nan 0.000 0.420 255 E N 0.246 120.432 120.200 -0.024 0.000 2.204 255 E HA -0.216 4.130 4.350 -0.007 0.000 0.195 255 E C 1.102 177.685 176.600 -0.028 0.000 0.990 255 E CA 1.069 57.453 56.400 -0.027 0.000 0.821 255 E CB -0.071 29.615 29.700 -0.024 0.000 0.750 255 E HN 0.451 nan 8.360 nan 0.000 0.477 256 D N -0.946 119.439 120.400 -0.026 0.000 2.162 256 D HA -0.096 4.540 4.640 -0.007 0.000 0.203 256 D C 1.825 178.107 176.300 -0.031 0.000 0.967 256 D CA 0.791 54.775 54.000 -0.026 0.000 0.840 256 D CB 0.309 41.095 40.800 -0.022 0.000 0.972 256 D HN 0.049 nan 8.370 nan 0.000 0.482 257 V N 0.628 120.523 119.914 -0.032 0.000 2.323 257 V HA -0.151 3.965 4.120 -0.007 0.000 0.244 257 V C 2.444 178.513 176.094 -0.042 0.000 1.041 257 V CA 1.077 63.353 62.300 -0.039 0.000 1.025 257 V CB -0.551 31.249 31.823 -0.038 0.000 0.656 257 V HN 0.240 nan 8.190 nan 0.000 0.451 258 L N 1.313 122.513 121.223 -0.038 0.000 2.013 258 L HA -0.156 4.180 4.340 -0.007 0.000 0.212 258 L C 2.443 179.288 176.870 -0.041 0.000 1.073 258 L CA 2.533 57.350 54.840 -0.039 0.000 0.753 258 L CB -1.033 41.004 42.059 -0.037 0.000 0.890 258 L HN 0.236 nan 8.230 nan 0.000 0.432 259 A N -1.035 121.761 122.820 -0.040 0.000 1.969 259 A HA -0.233 4.083 4.320 -0.007 0.000 0.218 259 A C 2.351 179.915 177.584 -0.035 0.000 1.169 259 A CA 1.786 53.800 52.037 -0.039 0.000 0.635 259 A CB -0.549 18.429 19.000 -0.036 0.000 0.810 259 A HN 0.448 nan 8.150 nan 0.000 0.445 260 K N 0.121 120.499 120.400 -0.038 0.000 2.026 260 K HA -0.139 4.177 4.320 -0.007 0.000 0.208 260 K C 1.928 178.499 176.600 -0.048 0.000 1.048 260 K CA 1.752 58.014 56.287 -0.041 0.000 0.929 260 K CB -0.123 32.349 32.500 -0.048 0.000 0.713 260 K HN 0.445 nan 8.250 nan 0.000 0.439 261 E N 0.295 120.461 120.200 -0.057 0.000 2.106 261 E HA -0.144 4.201 4.350 -0.007 0.000 0.192 261 E C 2.061 178.644 176.600 -0.027 0.000 0.984 261 E CA 0.941 57.305 56.400 -0.060 0.000 0.806 261 E CB -0.144 29.519 29.700 -0.061 0.000 0.750 261 E HN 0.345 nan 8.360 nan 0.000 0.458 262 L N 1.013 122.220 121.223 -0.027 0.000 2.265 262 L HA -0.143 4.193 4.340 -0.007 0.000 0.215 262 L C 2.100 178.968 176.870 -0.002 0.000 1.117 262 L CA 0.784 55.613 54.840 -0.018 0.000 0.782 262 L CB -0.271 41.768 42.059 -0.034 0.000 0.914 262 L HN 0.083 nan 8.230 nan 0.000 0.441 263 E N -0.107 120.092 120.200 -0.003 0.000 2.333 263 E HA -0.198 4.148 4.350 -0.007 0.000 0.198 263 E C 0.654 177.274 176.600 0.032 0.000 1.007 263 E CA 0.739 57.146 56.400 0.012 0.000 0.845 263 E CB 0.016 29.718 29.700 0.003 0.000 0.766 263 E HN 0.468 nan 8.360 nan 0.000 0.507 264 D N 0.096 120.516 120.400 0.034 0.000 2.325 264 D HA -0.033 4.602 4.640 -0.007 0.000 0.225 264 D C 1.467 177.816 176.300 0.081 0.000 1.096 264 D CA 0.048 54.084 54.000 0.060 0.000 0.844 264 D CB 0.478 41.319 40.800 0.068 0.000 0.925 264 D HN -0.009 nan 8.370 nan 0.000 0.513 265 V N 1.048 121.010 119.914 0.080 0.000 2.568 265 V HA -0.252 3.864 4.120 -0.007 0.000 0.253 265 V C 1.280 177.511 176.094 0.228 0.000 1.072 265 V CA 1.642 64.006 62.300 0.107 0.000 1.084 265 V CB -0.168 31.687 31.823 0.053 0.000 0.676 265 V HN 0.133 nan 8.190 nan 0.000 0.469 266 N N 0.017 118.846 118.700 0.214 0.000 2.461 266 N HA 0.058 4.794 4.740 -0.007 0.000 0.188 266 N C 0.371 175.966 175.510 0.142 0.000 1.134 266 N CA 0.454 53.621 53.050 0.195 0.000 0.878 266 N CB -0.012 38.564 38.487 0.148 0.000 0.972 266 N HN 0.556 nan 8.380 nan 0.000 0.456 267 K N -0.071 120.413 120.400 0.140 0.000 2.183 267 K HA 0.125 4.441 4.320 -0.007 0.000 0.274 267 K C -0.444 176.262 176.600 0.177 0.000 1.009 267 K CA -0.686 55.691 56.287 0.149 0.000 0.888 267 K CB 1.519 34.090 32.500 0.120 0.000 1.078 267 K HN 0.097 nan 8.250 nan 0.000 0.459 268 W N 2.738 124.047 121.300 0.015 0.000 2.469 268 W HA 0.080 4.736 4.660 -0.007 0.000 0.321 268 W C 0.412 176.925 176.519 -0.009 0.000 1.415 268 W CA 1.381 58.722 57.345 -0.006 0.000 1.308 268 W CB 0.452 29.892 29.460 -0.033 0.000 1.368 268 W HN 0.976 nan 8.180 nan 0.000 0.546 269 G N 4.567 113.268 108.800 -0.166 0.000 2.141 269 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.164 269 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.164 269 G C -0.503 174.355 174.900 -0.070 0.000 1.009 269 G CA -0.320 44.718 45.100 -0.104 0.000 0.677 269 G HN 0.583 nan 8.290 nan 0.000 0.508 270 L N 1.429 122.620 121.223 -0.053 0.000 2.559 270 L HA 0.392 4.727 4.340 -0.007 0.000 0.282 270 L C 0.708 177.580 176.870 0.002 0.000 1.232 270 L CA -0.094 54.761 54.840 0.025 0.000 0.885 270 L CB -0.000 42.050 42.059 -0.015 0.000 1.131 270 L HN 0.296 nan 8.230 nan 0.000 0.498 271 H N 4.369 123.417 119.070 -0.037 0.000 3.460 271 H HA 0.073 4.625 4.556 -0.007 0.000 0.238 271 H C 1.103 176.396 175.328 -0.058 0.000 1.752 271 H CA 0.522 56.555 56.048 -0.025 0.000 1.503 271 H CB 0.153 29.908 29.762 -0.013 0.000 1.830 271 H HN 0.562 nan 8.280 nan 0.000 0.614 272 V N 1.719 121.593 119.914 -0.067 0.000 2.515 272 V HA -0.231 3.885 4.120 -0.007 0.000 0.250 272 V C 1.420 177.356 176.094 -0.263 0.000 1.058 272 V CA 1.691 63.874 62.300 -0.195 0.000 1.064 272 V CB -0.411 31.234 31.823 -0.295 0.000 0.675 272 V HN 0.542 nan 8.190 nan 0.000 0.461 273 F N 0.328 120.208 119.950 -0.117 0.000 2.206 273 F HA 0.023 4.546 4.527 -0.007 0.000 0.298 273 F C 2.507 178.253 175.800 -0.089 0.000 1.090 273 F CA 1.621 59.527 58.000 -0.156 0.000 1.323 273 F CB -0.627 38.226 39.000 -0.245 0.000 1.028 273 F HN 0.126 nan 8.300 nan 0.000 0.492 274 R N 1.151 121.730 120.500 0.132 0.000 2.081 274 R HA -0.103 4.233 4.340 -0.007 0.000 0.235 274 R C 1.995 178.311 176.300 0.027 0.000 1.131 274 R CA 1.536 57.683 56.100 0.079 0.000 0.960 274 R CB -1.073 29.289 30.300 0.104 0.000 0.856 274 R HN 0.318 nan 8.270 nan 0.000 0.436 275 I N 0.406 120.982 120.570 0.009 0.000 2.226 275 I HA -0.266 3.900 4.170 -0.007 0.000 0.245 275 I C 2.285 178.382 176.117 -0.034 0.000 1.100 275 I CA 1.388 62.674 61.300 -0.023 0.000 1.374 275 I CB -0.440 37.536 38.000 -0.040 0.000 1.057 275 I HN 0.278 nan 8.210 nan 0.000 0.413 276 A N 0.464 123.258 122.820 -0.042 0.000 1.892 276 A HA -0.281 4.035 4.320 -0.007 0.000 0.218 276 A C 2.221 179.795 177.584 -0.016 0.000 1.188 276 A CA 2.104 54.118 52.037 -0.038 0.000 0.631 276 A CB -0.649 18.332 19.000 -0.032 0.000 0.822 276 A HN 0.485 nan 8.150 nan 0.000 0.447 277 E N -0.423 119.777 120.200 -0.000 0.000 2.072 277 E HA -0.086 4.259 4.350 -0.007 0.000 0.191 277 E C 1.980 178.573 176.600 -0.013 0.000 0.985 277 E CA 1.101 57.499 56.400 -0.004 0.000 0.801 277 E CB -0.246 29.454 29.700 0.001 0.000 0.750 277 E HN 0.635 nan 8.360 nan 0.000 0.452 278 L N 0.937 122.151 121.223 -0.015 0.000 2.156 278 L HA -0.102 4.233 4.340 -0.007 0.000 0.208 278 L C 2.464 179.320 176.870 -0.024 0.000 1.095 278 L CA 1.052 55.880 54.840 -0.020 0.000 0.770 278 L CB -0.351 41.694 42.059 -0.024 0.000 0.914 278 L HN 0.157 nan 8.230 nan 0.000 0.439 279 S N -0.409 115.275 115.700 -0.027 0.000 2.607 279 S HA 0.088 4.554 4.470 -0.007 0.000 0.224 279 S C 1.462 176.047 174.600 -0.025 0.000 0.969 279 S CA 0.334 58.517 58.200 -0.029 0.000 0.927 279 S CB -0.066 63.112 63.200 -0.037 0.000 0.772 279 S HN 0.534 nan 8.310 nan 0.000 0.533 280 G N 1.838 110.625 108.800 -0.021 0.000 2.225 280 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.264 280 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.264 280 G C 0.157 175.045 174.900 -0.019 0.000 1.060 280 G CA 0.009 45.097 45.100 -0.018 0.000 0.833 280 G HN 0.929 nan 8.290 nan 0.000 0.498 281 N N -1.185 117.503 118.700 -0.021 0.000 2.756 281 N HA -0.177 4.558 4.740 -0.007 0.000 0.248 281 N C 0.593 176.083 175.510 -0.033 0.000 1.062 281 N CA 1.533 54.569 53.050 -0.024 0.000 0.696 281 N CB -0.567 37.911 38.487 -0.014 0.000 0.946 281 N HN 0.763 nan 8.380 nan 0.000 0.548 282 R N -0.158 120.318 120.500 -0.040 0.000 2.772 282 R HA 0.202 4.538 4.340 -0.007 0.000 0.358 282 R C -1.798 174.465 176.300 -0.063 0.000 1.143 282 R CA -0.893 55.178 56.100 -0.048 0.000 1.153 282 R CB 0.941 31.219 30.300 -0.035 0.000 1.329 282 R HN 0.293 nan 8.270 nan 0.000 0.615 283 P HA -0.149 nan 4.420 nan 0.000 0.217 283 P C 1.390 178.625 177.300 -0.109 0.000 1.151 283 P CA 0.581 63.622 63.100 -0.097 0.000 0.828 283 P CB 0.382 32.007 31.700 -0.126 0.000 0.788 284 L N 0.079 121.222 121.223 -0.134 0.000 2.046 284 L HA -0.086 4.250 4.340 -0.007 0.000 0.208 284 L C 2.229 179.041 176.870 -0.097 0.000 1.077 284 L CA 2.223 56.977 54.840 -0.143 0.000 0.747 284 L CB -1.754 40.186 42.059 -0.199 0.000 0.896 284 L HN -0.074 nan 8.230 nan 0.000 0.432 285 T N -0.771 113.737 114.554 -0.077 0.000 2.701 285 T HA -0.143 4.202 4.350 -0.007 0.000 0.263 285 T C 1.939 176.636 174.700 -0.005 0.000 1.040 285 T CA 1.984 64.055 62.100 -0.048 0.000 1.147 285 T CB -0.501 68.346 68.868 -0.035 0.000 0.865 285 T HN 0.383 nan 8.240 nan 0.000 0.426 286 V N 0.201 120.103 119.914 -0.019 0.000 2.427 286 V HA -0.037 4.079 4.120 -0.007 0.000 0.248 286 V C 2.227 178.310 176.094 -0.018 0.000 1.051 286 V CA 1.354 63.642 62.300 -0.020 0.000 1.048 286 V CB -1.023 30.773 31.823 -0.046 0.000 0.666 286 V HN 0.461 nan 8.190 nan 0.000 0.456 287 I N -0.819 119.731 120.570 -0.033 0.000 2.233 287 I HA -0.130 4.036 4.170 -0.007 0.000 0.243 287 I C 2.911 179.026 176.117 -0.004 0.000 1.093 287 I CA 1.701 62.980 61.300 -0.035 0.000 1.380 287 I CB -0.372 37.591 38.000 -0.061 0.000 1.067 287 I HN 0.229 nan 8.210 nan 0.000 0.413 288 M N 0.004 119.600 119.600 -0.007 0.000 2.080 288 M HA -0.265 4.211 4.480 -0.007 0.000 0.260 288 M C 2.529 178.853 176.300 0.041 0.000 1.068 288 M CA 1.882 57.187 55.300 0.007 0.000 1.109 288 M CB -1.398 31.144 32.600 -0.097 0.000 1.342 288 M HN 0.347 nan 8.290 nan 0.000 0.405 289 H N 0.444 119.455 119.070 -0.099 0.000 2.253 289 H HA -0.105 4.447 4.556 -0.007 0.000 0.296 289 H C 1.749 177.102 175.328 0.041 0.000 1.074 289 H CA 2.412 58.424 56.048 -0.061 0.000 1.263 289 H CB -0.596 29.131 29.762 -0.058 0.000 1.363 289 H HN 0.270 nan 8.280 nan 0.000 0.489 290 T N 1.619 116.269 114.554 0.161 0.000 2.685 290 T HA -0.169 4.177 4.350 -0.007 0.000 0.268 290 T C 2.440 177.193 174.700 0.088 0.000 1.034 290 T CA 1.816 63.952 62.100 0.061 0.000 1.149 290 T CB -0.376 68.480 68.868 -0.019 0.000 0.860 290 T HN 0.295 nan 8.240 nan 0.000 0.449 291 I N -0.261 120.350 120.570 0.067 0.000 2.252 291 I HA -0.113 4.052 4.170 -0.007 0.000 0.245 291 I C 2.063 178.275 176.117 0.159 0.000 1.102 291 I CA 1.201 62.478 61.300 -0.037 0.000 1.385 291 I CB -0.330 37.593 38.000 -0.128 0.000 1.064 291 I HN 0.135 nan 8.210 nan 0.000 0.414 292 F N 1.309 121.283 119.950 0.041 0.000 2.126 292 F HA -0.260 4.262 4.527 -0.007 0.000 0.299 292 F C 2.707 178.568 175.800 0.101 0.000 1.096 292 F CA 1.518 59.568 58.000 0.084 0.000 1.255 292 F CB -0.822 38.221 39.000 0.071 0.000 0.997 292 F HN 0.117 nan 8.300 nan 0.000 0.479 293 Q N -0.506 119.481 119.800 0.311 0.000 2.050 293 Q HA -0.257 4.079 4.340 -0.007 0.000 0.202 293 Q C 2.154 178.234 176.000 0.133 0.000 0.980 293 Q CA 1.767 57.695 55.803 0.208 0.000 0.840 293 Q CB -0.376 28.482 28.738 0.199 0.000 0.898 293 Q HN 0.300 nan 8.270 nan 0.000 0.424 294 E N 1.145 121.412 120.200 0.112 0.000 2.118 294 E HA -0.179 4.167 4.350 -0.007 0.000 0.195 294 E C 1.394 178.060 176.600 0.110 0.000 0.992 294 E CA 1.393 57.852 56.400 0.098 0.000 0.804 294 E CB 0.084 29.835 29.700 0.084 0.000 0.741 294 E HN 0.160 nan 8.360 nan 0.000 0.458 295 R N -0.211 120.349 120.500 0.100 0.000 2.334 295 R HA 0.066 4.402 4.340 -0.007 0.000 0.216 295 R C -0.050 176.283 176.300 0.055 0.000 0.905 295 R CA 0.627 56.778 56.100 0.085 0.000 1.064 295 R CB 0.207 30.548 30.300 0.069 0.000 1.046 295 R HN 0.086 nan 8.270 nan 0.000 0.508 296 D N 0.216 120.656 120.400 0.068 0.000 2.746 296 D HA -0.160 4.476 4.640 -0.007 0.000 0.236 296 D C 0.346 176.677 176.300 0.051 0.000 1.129 296 D CA 0.417 54.454 54.000 0.062 0.000 0.691 296 D CB -1.066 39.758 40.800 0.041 0.000 1.077 296 D HN 0.240 nan 8.370 nan 0.000 0.432 297 L N -0.705 120.553 121.223 0.058 0.000 2.209 297 L HA 0.019 4.355 4.340 -0.007 0.000 0.207 297 L C 2.424 179.424 176.870 0.217 0.000 1.094 297 L CA 0.147 55.041 54.840 0.091 0.000 0.790 297 L CB -0.194 41.725 42.059 -0.233 0.000 0.932 297 L HN 0.160 nan 8.230 nan 0.000 0.447 298 L N 0.386 121.744 121.223 0.225 0.000 2.012 298 L HA -0.266 4.070 4.340 -0.007 0.000 0.210 298 L C 2.647 179.600 176.870 0.138 0.000 1.073 298 L CA 1.853 56.818 54.840 0.208 0.000 0.748 298 L CB -0.606 41.552 42.059 0.165 0.000 0.891 298 L HN 0.191 nan 8.230 nan 0.000 0.431 299 K N -0.957 119.497 120.400 0.091 0.000 2.025 299 K HA -0.153 4.163 4.320 -0.007 0.000 0.207 299 K C 2.021 178.616 176.600 -0.009 0.000 1.049 299 K CA 1.837 58.148 56.287 0.041 0.000 0.933 299 K CB -0.135 32.380 32.500 0.026 0.000 0.714 299 K HN 0.234 nan 8.250 nan 0.000 0.438 300 T N 0.071 114.586 114.554 -0.063 0.000 2.821 300 T HA -0.082 4.263 4.350 -0.007 0.000 0.267 300 T C 0.870 175.323 174.700 -0.412 0.000 1.046 300 T CA 1.204 63.139 62.100 -0.275 0.000 1.139 300 T CB -0.133 68.482 68.868 -0.421 0.000 0.871 300 T HN 0.157 nan 8.240 nan 0.000 0.454 301 F N 0.917 120.888 119.950 0.035 0.000 2.639 301 F HA 0.405 4.928 4.527 -0.006 0.000 0.302 301 F C 0.686 176.519 175.800 0.055 0.000 1.097 301 F CA -0.725 57.305 58.000 0.051 0.000 1.294 301 F CB -0.182 38.866 39.000 0.080 0.000 1.027 301 F HN -0.129 nan 8.300 nan 0.000 0.550 302 K N 1.388 121.877 120.400 0.149 0.000 3.278 302 K HA -0.208 4.107 4.320 -0.007 0.000 0.270 302 K C -0.442 176.228 176.600 0.115 0.000 0.955 302 K CA 0.374 56.724 56.287 0.106 0.000 0.723 302 K CB -1.761 30.786 32.500 0.078 0.000 1.382 302 K HN 0.358 nan 8.250 nan 0.000 0.461 303 I N 1.655 122.306 120.570 0.135 0.000 2.301 303 I HA 0.136 4.301 4.170 -0.007 0.000 0.292 303 I C -1.815 174.331 176.117 0.049 0.000 1.046 303 I CA -2.262 59.094 61.300 0.093 0.000 1.282 303 I CB 0.423 38.506 38.000 0.139 0.000 1.409 303 I HN -0.083 nan 8.210 nan 0.000 0.484 304 P HA -0.044 nan 4.420 nan 0.000 0.266 304 P C 0.808 178.099 177.300 -0.015 0.000 1.195 304 P CA -0.015 63.090 63.100 0.009 0.000 0.768 304 P CB 1.154 32.857 31.700 0.004 0.000 0.838 305 V N 2.818 122.725 119.914 -0.013 0.000 2.453 305 V HA -0.182 3.934 4.120 -0.007 0.000 0.247 305 V C 1.688 177.753 176.094 -0.048 0.000 1.048 305 V CA 2.380 64.652 62.300 -0.047 0.000 1.049 305 V CB -0.930 30.892 31.823 -0.002 0.000 0.672 305 V HN 0.662 nan 8.190 nan 0.000 0.457 306 D N -0.960 119.430 120.400 -0.017 0.000 2.123 306 D HA -0.209 4.426 4.640 -0.007 0.000 0.196 306 D C 1.919 178.207 176.300 -0.019 0.000 0.992 306 D CA 2.119 56.113 54.000 -0.010 0.000 0.833 306 D CB -0.955 39.846 40.800 0.002 0.000 0.954 306 D HN 0.479 nan 8.370 nan 0.000 0.455 307 T N 0.909 115.448 114.554 -0.025 0.000 2.777 307 T HA -0.089 4.257 4.350 -0.007 0.000 0.266 307 T C 1.933 176.610 174.700 -0.040 0.000 1.040 307 T CA 0.903 62.986 62.100 -0.028 0.000 1.141 307 T CB -0.353 68.491 68.868 -0.040 0.000 0.868 307 T HN 0.061 nan 8.240 nan 0.000 0.444 308 L N 1.072 122.244 121.223 -0.085 0.000 2.017 308 L HA 0.087 4.423 4.340 -0.007 0.000 0.208 308 L C 2.185 178.987 176.870 -0.112 0.000 1.073 308 L CA 1.492 56.249 54.840 -0.138 0.000 0.745 308 L CB -0.667 41.246 42.059 -0.242 0.000 0.894 308 L HN 0.239 nan 8.230 nan 0.000 0.432 309 I N -0.969 119.532 120.570 -0.114 0.000 2.208 309 I HA -0.325 3.841 4.170 -0.007 0.000 0.245 309 I C 2.132 178.230 176.117 -0.030 0.000 1.097 309 I CA 1.764 63.023 61.300 -0.067 0.000 1.363 309 I CB -0.530 37.454 38.000 -0.026 0.000 1.051 309 I HN 0.319 nan 8.210 nan 0.000 0.413 310 T N -0.424 114.125 114.554 -0.008 0.000 2.777 310 T HA -0.218 4.128 4.350 -0.007 0.000 0.266 310 T C 1.728 176.444 174.700 0.026 0.000 1.040 310 T CA 1.251 63.358 62.100 0.011 0.000 1.141 310 T CB -0.395 68.487 68.868 0.023 0.000 0.868 310 T HN 0.337 nan 8.240 nan 0.000 0.444 311 Y N 1.856 122.115 120.300 -0.068 0.000 2.163 311 Y HA -0.014 4.531 4.550 -0.008 0.000 0.288 311 Y C 2.005 177.876 175.900 -0.048 0.000 1.136 311 Y CA 0.995 59.059 58.100 -0.061 0.000 1.147 311 Y CB -0.596 37.802 38.460 -0.104 0.000 0.987 311 Y HN 0.089 nan 8.280 nan 0.000 0.509 312 L N -0.536 120.615 121.223 -0.121 0.000 2.079 312 L HA -0.297 4.039 4.340 -0.007 0.000 0.210 312 L C 2.450 179.215 176.870 -0.176 0.000 1.081 312 L CA 1.809 56.536 54.840 -0.188 0.000 0.752 312 L CB -0.476 41.513 42.059 -0.117 0.000 0.896 312 L HN 0.359 nan 8.230 nan 0.000 0.433 313 M N -1.484 118.047 119.600 -0.115 0.000 2.288 313 M HA -0.119 4.357 4.480 -0.007 0.000 0.266 313 M C 2.169 178.428 176.300 -0.068 0.000 1.072 313 M CA 1.450 56.707 55.300 -0.072 0.000 1.132 313 M CB -0.286 32.291 32.600 -0.038 0.000 1.386 313 M HN 0.153 nan 8.290 nan 0.000 0.432 314 T N 0.974 115.468 114.554 -0.100 0.000 2.857 314 T HA -0.093 4.253 4.350 -0.007 0.000 0.266 314 T C 1.673 176.359 174.700 -0.024 0.000 1.048 314 T CA 0.969 63.047 62.100 -0.037 0.000 1.139 314 T CB -0.198 68.647 68.868 -0.037 0.000 0.874 314 T HN 0.217 nan 8.240 nan 0.000 0.455 315 L N 1.397 122.463 121.223 -0.260 0.000 2.056 315 L HA 0.030 4.366 4.340 -0.007 0.000 0.207 315 L C 2.401 179.311 176.870 0.066 0.000 1.078 315 L CA 1.856 56.570 54.840 -0.210 0.000 0.749 315 L CB -0.612 41.168 42.059 -0.465 0.000 0.901 315 L HN 0.208 nan 8.230 nan 0.000 0.433 316 E N -0.673 119.538 120.200 0.019 0.000 2.085 316 E HA -0.246 4.100 4.350 -0.007 0.000 0.194 316 E C 1.610 178.287 176.600 0.129 0.000 0.994 316 E CA 1.566 58.014 56.400 0.080 0.000 0.801 316 E CB -0.021 29.667 29.700 -0.020 0.000 0.743 316 E HN 0.524 nan 8.360 nan 0.000 0.453 317 D N -0.823 119.613 120.400 0.060 0.000 2.310 317 D HA -0.109 4.527 4.640 -0.007 0.000 0.212 317 D C 0.910 177.174 176.300 -0.061 0.000 0.965 317 D CA 0.926 54.921 54.000 -0.008 0.000 0.879 317 D CB -0.141 40.616 40.800 -0.071 0.000 0.921 317 D HN 0.379 nan 8.370 nan 0.000 0.510 318 H N -1.659 117.438 119.070 0.044 0.000 2.539 318 H HA 0.134 4.686 4.556 -0.007 0.000 0.269 318 H C -0.296 175.046 175.328 0.023 0.000 0.980 318 H CA -0.054 56.010 56.048 0.027 0.000 1.152 318 H CB 0.011 29.742 29.762 -0.051 0.000 1.407 318 H HN 0.084 nan 8.280 nan 0.000 0.564 319 Y N 0.369 120.762 120.300 0.155 0.000 2.320 319 Y HA 0.143 4.690 4.550 -0.005 0.000 0.324 319 Y C 0.532 176.582 175.900 0.250 0.000 1.190 319 Y CA -0.418 57.777 58.100 0.157 0.000 1.215 319 Y CB 0.656 39.144 38.460 0.046 0.000 1.221 319 Y HN 0.232 nan 8.280 nan 0.000 0.486 320 H N 1.999 121.183 119.070 0.190 0.000 2.652 320 H HA 0.258 4.809 4.556 -0.008 0.000 0.298 320 H C 0.398 175.789 175.328 0.104 0.000 1.076 320 H CA -0.125 55.993 56.048 0.117 0.000 1.360 320 H CB 1.463 31.295 29.762 0.116 0.000 1.421 320 H HN 0.971 nan 8.280 nan 0.000 0.464 321 A N 3.408 126.316 122.820 0.148 0.000 2.019 321 A HA -0.181 4.135 4.320 -0.007 0.000 0.219 321 A C 1.784 179.419 177.584 0.085 0.000 1.164 321 A CA 1.494 53.585 52.037 0.090 0.000 0.644 321 A CB -0.118 18.906 19.000 0.040 0.000 0.805 321 A HN 0.837 nan 8.150 nan 0.000 0.449 322 D N -0.701 119.756 120.400 0.095 0.000 2.340 322 D HA 0.071 4.707 4.640 -0.007 0.000 0.220 322 D C 0.029 176.398 176.300 0.114 0.000 1.039 322 D CA 0.132 54.183 54.000 0.084 0.000 0.866 322 D CB -0.192 40.647 40.800 0.064 0.000 0.913 322 D HN 0.151 nan 8.370 nan 0.000 0.523 323 V N 1.253 121.259 119.914 0.153 0.000 2.394 323 V HA 0.408 4.524 4.120 -0.007 0.000 0.282 323 V C 1.367 177.530 176.094 0.115 0.000 1.031 323 V CA -0.297 62.093 62.300 0.149 0.000 0.881 323 V CB 1.330 33.266 31.823 0.188 0.000 0.982 323 V HN 0.179 nan 8.190 nan 0.000 0.451 324 A N 4.051 126.928 122.820 0.095 0.000 1.898 324 A HA -0.135 4.181 4.320 -0.007 0.000 0.216 324 A C 1.755 179.400 177.584 0.103 0.000 1.181 324 A CA 1.713 53.794 52.037 0.074 0.000 0.620 324 A CB -0.325 18.702 19.000 0.045 0.000 0.819 324 A HN 0.898 nan 8.150 nan 0.000 0.442 325 Y N -0.723 119.539 120.300 -0.063 0.000 2.331 325 Y HA 0.161 4.707 4.550 -0.008 0.000 0.282 325 Y C 0.920 176.676 175.900 -0.240 0.000 1.140 325 Y CA 0.817 58.820 58.100 -0.162 0.000 1.198 325 Y CB 0.045 38.231 38.460 -0.457 0.000 1.159 325 Y HN 0.370 nan 8.280 nan 0.000 0.512 326 H N 1.914 121.000 119.070 0.027 0.000 3.268 326 H HA 0.154 4.706 4.556 -0.006 0.000 0.213 326 H C -0.827 174.519 175.328 0.030 0.000 1.858 326 H CA -0.040 55.916 56.048 -0.153 0.000 1.386 326 H CB -1.149 28.228 29.762 -0.641 0.000 1.734 326 H HN 0.378 nan 8.280 nan 0.000 0.612 327 N N -0.933 117.834 118.700 0.111 0.000 2.890 327 N HA 0.044 4.779 4.740 -0.007 0.000 0.317 327 N C 1.051 176.483 175.510 -0.130 0.000 1.355 327 N CA -0.975 52.167 53.050 0.154 0.000 0.803 327 N CB 0.418 38.970 38.487 0.109 0.000 1.465 327 N HN 0.107 nan 8.380 nan 0.000 0.591 328 N N 0.287 118.853 118.700 -0.222 0.000 2.258 328 N HA -0.184 4.552 4.740 -0.007 0.000 0.187 328 N C 1.151 176.459 175.510 -0.337 0.000 1.012 328 N CA 1.387 54.146 53.050 -0.485 0.000 0.870 328 N CB -0.541 37.808 38.487 -0.231 0.000 0.977 328 N HN 0.687 nan 8.380 nan 0.000 0.434 329 I N 0.271 120.739 120.570 -0.169 0.000 2.286 329 I HA -0.207 3.958 4.170 -0.007 0.000 0.245 329 I C 2.614 178.693 176.117 -0.064 0.000 1.104 329 I CA 1.350 62.570 61.300 -0.133 0.000 1.397 329 I CB -0.521 37.403 38.000 -0.126 0.000 1.072 329 I HN 0.189 nan 8.210 nan 0.000 0.417 330 H N 1.425 120.399 119.070 -0.159 0.000 2.389 330 H HA -0.060 4.491 4.556 -0.007 0.000 0.299 330 H C 2.191 177.332 175.328 -0.311 0.000 1.081 330 H CA 1.577 57.395 56.048 -0.383 0.000 1.345 330 H CB 0.060 29.472 29.762 -0.583 0.000 1.393 330 H HN 0.257 nan 8.280 nan 0.000 0.520 331 A N 1.129 123.704 122.820 -0.407 0.000 1.883 331 A HA -0.131 4.185 4.320 -0.007 0.000 0.217 331 A C 2.654 180.043 177.584 -0.324 0.000 1.186 331 A CA 1.986 53.768 52.037 -0.425 0.000 0.624 331 A CB -1.530 16.983 19.000 -0.810 0.000 0.822 331 A HN 0.637 nan 8.150 nan 0.000 0.444 332 A N -0.023 122.609 122.820 -0.313 0.000 1.883 332 A HA -0.250 4.066 4.320 -0.007 0.000 0.217 332 A C 1.871 179.321 177.584 -0.224 0.000 1.186 332 A CA 2.389 54.292 52.037 -0.224 0.000 0.624 332 A CB -0.870 18.009 19.000 -0.201 0.000 0.822 332 A HN 0.573 nan 8.150 nan 0.000 0.444 333 D N -0.378 119.856 120.400 -0.277 0.000 2.106 333 D HA -0.144 4.492 4.640 -0.007 0.000 0.191 333 D C 1.788 177.882 176.300 -0.344 0.000 0.997 333 D CA 1.862 55.681 54.000 -0.302 0.000 0.834 333 D CB -0.260 40.336 40.800 -0.339 0.000 0.956 333 D HN 0.150 nan 8.370 nan 0.000 0.448 334 V N -0.115 119.542 119.914 -0.428 0.000 2.407 334 V HA -0.206 3.910 4.120 -0.007 0.000 0.248 334 V C 2.669 178.652 176.094 -0.184 0.000 1.055 334 V CA 1.290 63.387 62.300 -0.339 0.000 1.049 334 V CB -0.405 31.192 31.823 -0.378 0.000 0.662 334 V HN 0.156 nan 8.190 nan 0.000 0.455 335 V N -0.201 119.631 119.914 -0.137 0.000 2.237 335 V HA -0.297 3.819 4.120 -0.007 0.000 0.245 335 V C 2.551 178.645 176.094 0.000 0.000 1.046 335 V CA 2.348 64.622 62.300 -0.043 0.000 1.007 335 V CB -0.693 31.113 31.823 -0.029 0.000 0.638 335 V HN 0.545 nan 8.190 nan 0.000 0.445 336 Q N -0.071 119.704 119.800 -0.042 0.000 2.170 336 Q HA -0.173 4.163 4.340 -0.007 0.000 0.203 336 Q C 2.319 178.338 176.000 0.032 0.000 0.976 336 Q CA 2.137 57.951 55.803 0.018 0.000 0.858 336 Q CB -0.161 28.548 28.738 -0.048 0.000 0.907 336 Q HN 0.663 nan 8.270 nan 0.000 0.433 337 S N -0.251 115.389 115.700 -0.099 0.000 2.387 337 S HA -0.068 4.398 4.470 -0.007 0.000 0.226 337 S C 1.929 176.613 174.600 0.141 0.000 1.026 337 S CA 1.427 59.564 58.200 -0.105 0.000 0.972 337 S CB -0.257 62.773 63.200 -0.283 0.000 0.814 337 S HN 0.428 nan 8.310 nan 0.000 0.477 338 T N 0.661 115.254 114.554 0.066 0.000 2.867 338 T HA -0.116 4.230 4.350 -0.007 0.000 0.268 338 T C 1.697 176.478 174.700 0.133 0.000 1.057 338 T CA 1.558 63.700 62.100 0.070 0.000 1.136 338 T CB -0.332 68.540 68.868 0.006 0.000 0.874 338 T HN 0.595 nan 8.240 nan 0.000 0.466 339 H N 0.894 120.007 119.070 0.072 0.000 2.357 339 H HA 0.011 4.563 4.556 -0.007 0.000 0.301 339 H C 1.962 177.371 175.328 0.135 0.000 1.082 339 H CA 1.427 57.530 56.048 0.092 0.000 1.342 339 H CB -0.530 29.280 29.762 0.080 0.000 1.389 339 H HN 0.140 nan 8.280 nan 0.000 0.511 340 V N 0.807 120.724 119.914 0.005 0.000 2.358 340 V HA -0.215 3.901 4.120 -0.007 0.000 0.246 340 V C 2.745 178.914 176.094 0.124 0.000 1.047 340 V CA 1.713 64.039 62.300 0.043 0.000 1.035 340 V CB -0.653 31.372 31.823 0.336 0.000 0.658 340 V HN 0.404 nan 8.190 nan 0.000 0.452 341 L N -0.688 120.668 121.223 0.223 0.000 2.083 341 L HA -0.180 4.156 4.340 -0.007 0.000 0.209 341 L C 2.418 179.423 176.870 0.225 0.000 1.083 341 L CA 1.428 56.411 54.840 0.238 0.000 0.752 341 L CB -0.538 41.633 42.059 0.188 0.000 0.899 341 L HN 0.308 nan 8.230 nan 0.000 0.433 342 L N -0.861 120.451 121.223 0.149 0.000 2.131 342 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 342 L C 2.412 179.359 176.870 0.129 0.000 1.092 342 L CA 0.938 55.872 54.840 0.156 0.000 0.759 342 L CB -0.323 41.801 42.059 0.108 0.000 0.903 342 L HN 0.190 nan 8.230 nan 0.000 0.435 343 S N -1.684 114.044 115.700 0.047 0.000 2.561 343 S HA -0.056 4.410 4.470 -0.007 0.000 0.225 343 S C 1.016 175.644 174.600 0.048 0.000 0.977 343 S CA 0.139 58.351 58.200 0.020 0.000 0.926 343 S CB -0.252 62.911 63.200 -0.062 0.000 0.769 343 S HN 0.359 nan 8.310 nan 0.000 0.533 344 T N 3.330 117.935 114.554 0.085 0.000 2.933 344 T HA 0.038 4.384 4.350 -0.007 0.000 0.306 344 T C -1.654 173.066 174.700 0.033 0.000 1.045 344 T CA -1.173 60.967 62.100 0.068 0.000 1.143 344 T CB 0.645 69.582 68.868 0.115 0.000 1.003 344 T HN 0.029 nan 8.240 nan 0.000 0.540 345 P HA -0.074 nan 4.420 nan 0.000 0.216 345 P C 1.195 178.477 177.300 -0.030 0.000 1.150 345 P CA 1.150 64.241 63.100 -0.015 0.000 0.843 345 P CB -0.002 31.680 31.700 -0.029 0.000 0.787 346 A N -1.006 121.786 122.820 -0.047 0.000 2.070 346 A HA -0.089 4.227 4.320 -0.007 0.000 0.220 346 A C 1.779 179.317 177.584 -0.077 0.000 1.159 346 A CA 1.183 53.175 52.037 -0.076 0.000 0.656 346 A CB -1.269 17.662 19.000 -0.116 0.000 0.800 346 A HN 0.191 nan 8.150 nan 0.000 0.453 347 L N -0.301 120.901 121.223 -0.034 0.000 2.872 347 L HA 0.203 4.539 4.340 -0.007 0.000 0.245 347 L C 0.562 177.426 176.870 -0.010 0.000 1.211 347 L CA -0.317 54.506 54.840 -0.028 0.000 1.013 347 L CB 0.064 42.187 42.059 0.107 0.000 1.326 347 L HN 0.340 nan 8.230 nan 0.000 0.525 348 E N 1.398 121.590 120.200 -0.014 0.000 2.344 348 E HA 0.198 4.543 4.350 -0.007 0.000 0.270 348 E C 0.970 177.557 176.600 -0.021 0.000 1.021 348 E CA 0.689 57.089 56.400 0.001 0.000 0.887 348 E CB 0.814 30.513 29.700 -0.002 0.000 0.997 348 E HN 0.299 nan 8.360 nan 0.000 0.429 349 A N 2.881 125.700 122.820 -0.000 0.000 2.945 349 A HA -0.224 4.092 4.320 -0.007 0.000 0.263 349 A C 1.072 178.624 177.584 -0.054 0.000 1.293 349 A CA 1.181 53.211 52.037 -0.012 0.000 0.944 349 A CB -1.972 17.017 19.000 -0.018 0.000 1.093 349 A HN 0.451 nan 8.150 nan 0.000 0.786 350 V N -1.797 118.049 119.914 -0.113 0.000 2.379 350 V HA 0.138 4.254 4.120 -0.007 0.000 0.243 350 V C 1.222 177.124 176.094 -0.319 0.000 1.035 350 V CA 1.735 63.860 62.300 -0.292 0.000 1.035 350 V CB -0.364 31.148 31.823 -0.517 0.000 0.673 350 V HN 0.506 nan 8.190 nan 0.000 0.457 351 F N 0.959 120.927 119.950 0.031 0.000 2.397 351 F HA 0.470 4.993 4.527 -0.007 0.000 0.331 351 F C 1.051 176.878 175.800 0.046 0.000 1.090 351 F CA -0.854 57.171 58.000 0.041 0.000 1.065 351 F CB 0.823 39.854 39.000 0.052 0.000 1.184 351 F HN 0.025 nan 8.300 nan 0.000 0.499 352 T N -2.149 112.564 114.554 0.265 0.000 2.754 352 T HA 0.127 4.473 4.350 -0.007 0.000 0.286 352 T C 0.797 175.606 174.700 0.182 0.000 0.997 352 T CA -0.667 61.536 62.100 0.173 0.000 0.982 352 T CB 0.734 69.690 68.868 0.147 0.000 1.027 352 T HN 0.502 nan 8.240 nan 0.000 0.529 353 D N -0.228 120.267 120.400 0.159 0.000 2.144 353 D HA -0.051 4.584 4.640 -0.007 0.000 0.200 353 D C 1.949 178.464 176.300 0.359 0.000 0.978 353 D CA 0.660 54.789 54.000 0.215 0.000 0.833 353 D CB -0.234 40.622 40.800 0.094 0.000 0.961 353 D HN 0.348 nan 8.370 nan 0.000 0.470 354 L N 1.448 122.884 121.223 0.355 0.000 2.046 354 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 354 L C 1.992 178.906 176.870 0.074 0.000 1.077 354 L CA 1.689 56.666 54.840 0.228 0.000 0.747 354 L CB -0.350 41.819 42.059 0.184 0.000 0.896 354 L HN -0.057 nan 8.230 nan 0.000 0.432 355 E N -0.608 119.658 120.200 0.109 0.000 2.072 355 E HA -0.214 4.132 4.350 -0.007 0.000 0.191 355 E C 2.262 178.848 176.600 -0.023 0.000 0.985 355 E CA 1.549 57.980 56.400 0.053 0.000 0.801 355 E CB -0.190 29.588 29.700 0.131 0.000 0.750 355 E HN 0.515 nan 8.360 nan 0.000 0.452 356 I N 0.790 121.379 120.570 0.031 0.000 2.163 356 I HA -0.275 3.891 4.170 -0.007 0.000 0.243 356 I C 2.461 178.578 176.117 -0.000 0.000 1.085 356 I CA 0.649 61.957 61.300 0.013 0.000 1.347 356 I CB -0.203 37.845 38.000 0.080 0.000 1.044 356 I HN 0.141 nan 8.210 nan 0.000 0.408 357 L N 1.150 122.364 121.223 -0.015 0.000 2.042 357 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 357 L C 2.553 179.427 176.870 0.006 0.000 1.076 357 L CA 2.207 56.993 54.840 -0.090 0.000 0.749 357 L CB -0.811 41.050 42.059 -0.330 0.000 0.893 357 L HN 0.225 nan 8.230 nan 0.000 0.432 358 A N -0.519 122.288 122.820 -0.023 0.000 1.865 358 A HA -0.152 4.163 4.320 -0.007 0.000 0.217 358 A C 2.476 180.115 177.584 0.091 0.000 1.191 358 A CA 2.181 54.243 52.037 0.042 0.000 0.623 358 A CB -1.349 17.658 19.000 0.011 0.000 0.826 358 A HN 0.588 nan 8.150 nan 0.000 0.444 359 A N -0.284 122.543 122.820 0.012 0.000 1.883 359 A HA -0.127 4.189 4.320 -0.007 0.000 0.217 359 A C 2.166 179.779 177.584 0.049 0.000 1.186 359 A CA 1.724 53.754 52.037 -0.013 0.000 0.624 359 A CB -0.631 18.308 19.000 -0.101 0.000 0.822 359 A HN 0.515 nan 8.150 nan 0.000 0.444 360 I N -2.284 118.346 120.570 0.100 0.000 2.286 360 I HA -0.161 4.004 4.170 -0.007 0.000 0.245 360 I C 2.322 178.583 176.117 0.239 0.000 1.104 360 I CA 1.259 62.656 61.300 0.161 0.000 1.397 360 I CB -0.262 37.854 38.000 0.194 0.000 1.072 360 I HN 0.436 nan 8.210 nan 0.000 0.417 361 F N 1.831 121.877 119.950 0.160 0.000 2.146 361 F HA -0.168 4.354 4.527 -0.008 0.000 0.298 361 F C 2.460 178.330 175.800 0.116 0.000 1.096 361 F CA 1.274 59.392 58.000 0.196 0.000 1.275 361 F CB -0.308 38.841 39.000 0.248 0.000 1.008 361 F HN -0.010 nan 8.300 nan 0.000 0.480 362 A N -0.497 122.383 122.820 0.099 0.000 1.908 362 A HA -0.186 4.130 4.320 -0.007 0.000 0.218 362 A C 2.346 179.921 177.584 -0.016 0.000 1.181 362 A CA 2.115 54.148 52.037 -0.006 0.000 0.627 362 A CB -1.257 17.776 19.000 0.056 0.000 0.818 362 A HN 0.424 nan 8.150 nan 0.000 0.445 363 S N -0.234 115.470 115.700 0.007 0.000 2.402 363 S HA 0.040 4.506 4.470 -0.007 0.000 0.229 363 S C 2.178 176.853 174.600 0.124 0.000 1.021 363 S CA 0.996 59.212 58.200 0.026 0.000 0.974 363 S CB -0.326 62.858 63.200 -0.028 0.000 0.800 363 S HN 0.788 nan 8.310 nan 0.000 0.484 364 A N 1.763 124.585 122.820 0.003 0.000 1.929 364 A HA 0.091 4.406 4.320 -0.007 0.000 0.216 364 A C 2.041 179.606 177.584 -0.031 0.000 1.176 364 A CA 1.094 53.110 52.037 -0.035 0.000 0.628 364 A CB -0.575 18.396 19.000 -0.048 0.000 0.816 364 A HN 0.662 nan 8.150 nan 0.000 0.444 365 I N -3.026 117.439 120.570 -0.174 0.000 3.860 365 I HA 0.043 4.209 4.170 -0.007 0.000 0.319 365 I C 1.939 177.982 176.117 -0.123 0.000 1.279 365 I CA 0.745 61.929 61.300 -0.194 0.000 1.220 365 I CB -0.559 37.177 38.000 -0.440 0.000 1.027 365 I HN 0.487 nan 8.210 nan 0.000 0.428 366 H N 0.567 119.590 119.070 -0.078 0.000 2.518 366 H HA -0.093 4.459 4.556 -0.007 0.000 0.289 366 H C 0.059 175.268 175.328 -0.198 0.000 1.051 366 H CA 1.338 57.356 56.048 -0.050 0.000 1.280 366 H CB -0.169 29.599 29.762 0.009 0.000 1.380 366 H HN 0.406 nan 8.280 nan 0.000 0.566 367 D N 1.093 121.014 120.400 -0.798 0.000 2.563 367 D HA 0.123 4.759 4.640 -0.007 0.000 0.237 367 D C -0.080 175.671 176.300 -0.914 0.000 1.282 367 D CA -0.273 53.125 54.000 -1.004 0.000 0.816 367 D CB 0.910 41.498 40.800 -0.354 0.000 1.066 367 D HN 0.123 nan 8.370 nan 0.000 0.501 368 V N 1.316 120.707 119.914 -0.873 0.000 2.740 368 V HA 0.022 4.138 4.120 -0.007 0.000 0.303 368 V C 0.591 176.440 176.094 -0.409 0.000 1.054 368 V CA 0.541 62.189 62.300 -1.087 0.000 1.106 368 V CB 0.906 32.309 31.823 -0.700 0.000 0.957 368 V HN 0.330 nan 8.190 nan 0.000 0.486 369 D N 2.915 123.095 120.400 -0.366 0.000 2.772 369 D HA -0.219 4.417 4.640 -0.007 0.000 0.233 369 D C -0.001 176.240 176.300 -0.098 0.000 1.143 369 D CA 1.160 55.120 54.000 -0.067 0.000 0.700 369 D CB -1.389 39.496 40.800 0.143 0.000 1.076 369 D HN 0.840 nan 8.370 nan 0.000 0.430 370 H N -0.037 118.851 119.070 -0.304 0.000 2.767 370 H HA 0.218 4.771 4.556 -0.006 0.000 0.316 370 H C -1.621 173.460 175.328 -0.411 0.000 1.059 370 H CA -0.964 54.986 56.048 -0.165 0.000 1.461 370 H CB 1.355 31.056 29.762 -0.102 0.000 1.475 370 H HN 0.121 nan 8.280 nan 0.000 0.531 371 P HA 0.120 nan 4.420 nan 0.000 0.255 371 P C 0.565 177.957 177.300 0.153 0.000 1.248 371 P CA 0.815 63.940 63.100 0.042 0.000 0.807 371 P CB 0.473 32.189 31.700 0.027 0.000 1.150 372 G N 0.121 109.130 108.800 0.349 0.000 2.147 372 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.244 372 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.244 372 G C 0.064 175.030 174.900 0.109 0.000 1.005 372 G CA 0.196 45.438 45.100 0.237 0.000 0.713 372 G HN 0.574 nan 8.290 nan 0.000 0.515 373 V N -2.857 117.078 119.914 0.034 0.000 3.155 373 V HA 0.992 5.108 4.120 -0.007 0.000 0.313 373 V C 0.432 176.502 176.094 -0.040 0.000 1.162 373 V CA 0.025 62.232 62.300 -0.155 0.000 1.048 373 V CB 1.698 33.188 31.823 -0.555 0.000 1.092 373 V HN 1.382 nan 8.190 nan 0.000 0.447 374 S N 0.560 116.247 115.700 -0.022 0.000 2.713 374 S HA 0.435 4.901 4.470 -0.007 0.000 0.283 374 S C 0.650 175.257 174.600 0.011 0.000 1.161 374 S CA -0.466 57.732 58.200 -0.003 0.000 0.999 374 S CB 1.051 64.246 63.200 -0.009 0.000 1.039 374 S HN 0.796 nan 8.310 nan 0.000 0.548 375 N N 0.860 119.539 118.700 -0.034 0.000 2.061 375 N HA -0.171 4.565 4.740 -0.007 0.000 0.193 375 N C 1.667 177.181 175.510 0.007 0.000 1.030 375 N CA 1.692 54.722 53.050 -0.032 0.000 0.856 375 N CB -0.786 37.667 38.487 -0.057 0.000 1.023 375 N HN 0.762 nan 8.380 nan 0.000 0.424 376 Q N -0.025 119.779 119.800 0.005 0.000 2.170 376 Q HA -0.023 4.313 4.340 -0.007 0.000 0.203 376 Q C 1.762 177.787 176.000 0.043 0.000 0.976 376 Q CA 0.987 56.793 55.803 0.005 0.000 0.858 376 Q CB -0.481 28.247 28.738 -0.018 0.000 0.907 376 Q HN 0.393 nan 8.270 nan 0.000 0.433 377 F N -0.451 119.469 119.950 -0.050 0.000 2.146 377 F HA -0.076 4.446 4.527 -0.008 0.000 0.298 377 F C 1.429 177.208 175.800 -0.035 0.000 1.096 377 F CA 1.144 59.123 58.000 -0.035 0.000 1.275 377 F CB 0.009 38.994 39.000 -0.024 0.000 1.008 377 F HN 0.084 nan 8.300 nan 0.000 0.480 378 L N -0.417 120.931 121.223 0.209 0.000 2.156 378 L HA -0.170 4.165 4.340 -0.007 0.000 0.208 378 L C 2.329 179.199 176.870 -0.000 0.000 1.095 378 L CA 0.956 55.859 54.840 0.104 0.000 0.770 378 L CB -0.553 41.538 42.059 0.053 0.000 0.914 378 L HN 0.158 nan 8.230 nan 0.000 0.439 379 I N -0.140 120.421 120.570 -0.015 0.000 2.233 379 I HA -0.239 3.927 4.170 -0.007 0.000 0.243 379 I C 2.130 178.205 176.117 -0.069 0.000 1.093 379 I CA 1.008 62.287 61.300 -0.035 0.000 1.380 379 I CB -0.369 37.614 38.000 -0.029 0.000 1.067 379 I HN 0.285 nan 8.210 nan 0.000 0.413 380 N N 0.487 119.123 118.700 -0.107 0.000 2.223 380 N HA -0.151 4.585 4.740 -0.007 0.000 0.185 380 N C 1.776 177.177 175.510 -0.181 0.000 1.016 380 N CA 1.967 54.928 53.050 -0.148 0.000 0.863 380 N CB -0.604 37.767 38.487 -0.193 0.000 0.983 380 N HN 0.454 nan 8.380 nan 0.000 0.429 381 T N -2.203 112.215 114.554 -0.227 0.000 3.129 381 T HA 0.087 4.433 4.350 -0.007 0.000 0.251 381 T C 0.234 174.875 174.700 -0.098 0.000 1.117 381 T CA -0.292 61.691 62.100 -0.196 0.000 1.034 381 T CB -0.173 68.546 68.868 -0.249 0.000 0.968 381 T HN 0.027 nan 8.240 nan 0.000 0.526 382 N N 2.121 120.775 118.700 -0.077 0.000 2.738 382 N HA -0.150 4.586 4.740 -0.007 0.000 0.249 382 N C 0.026 175.515 175.510 -0.035 0.000 1.047 382 N CA 1.038 54.059 53.050 -0.049 0.000 0.707 382 N CB -1.815 36.645 38.487 -0.046 0.000 0.937 382 N HN 0.923 nan 8.380 nan 0.000 0.545 383 S N -1.321 114.362 115.700 -0.028 0.000 2.593 383 S HA 0.134 4.600 4.470 -0.007 0.000 0.269 383 S C 1.341 175.925 174.600 -0.027 0.000 1.334 383 S CA -0.246 57.943 58.200 -0.018 0.000 1.015 383 S CB 2.073 65.270 63.200 -0.005 0.000 0.912 383 S HN 0.361 nan 8.310 nan 0.000 0.541 384 E N 0.020 120.201 120.200 -0.032 0.000 2.085 384 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 384 E C 1.586 178.150 176.600 -0.059 0.000 0.994 384 E CA 1.012 57.385 56.400 -0.045 0.000 0.801 384 E CB -0.169 29.506 29.700 -0.042 0.000 0.743 384 E HN 0.632 nan 8.360 nan 0.000 0.453 385 L N 0.853 122.046 121.223 -0.050 0.000 2.012 385 L HA -0.180 4.156 4.340 -0.007 0.000 0.210 385 L C 2.454 179.363 176.870 0.066 0.000 1.073 385 L CA 2.128 56.966 54.840 -0.004 0.000 0.748 385 L CB -1.279 40.739 42.059 -0.069 0.000 0.891 385 L HN 0.193 nan 8.230 nan 0.000 0.431 386 A N -1.328 121.506 122.820 0.024 0.000 1.933 386 A HA -0.162 4.153 4.320 -0.007 0.000 0.218 386 A C 2.227 179.819 177.584 0.013 0.000 1.175 386 A CA 1.277 53.333 52.037 0.031 0.000 0.628 386 A CB -0.657 18.344 19.000 0.002 0.000 0.814 386 A HN 0.340 nan 8.150 nan 0.000 0.444 387 L N -1.613 119.596 121.223 -0.023 0.000 2.056 387 L HA -0.048 4.288 4.340 -0.007 0.000 0.207 387 L C 2.360 179.184 176.870 -0.077 0.000 1.078 387 L CA 2.256 57.070 54.840 -0.043 0.000 0.749 387 L CB -0.700 41.329 42.059 -0.049 0.000 0.901 387 L HN 0.446 nan 8.230 nan 0.000 0.433 388 M N -2.038 117.473 119.600 -0.149 0.000 2.447 388 M HA -0.101 4.374 4.480 -0.007 0.000 0.264 388 M C 0.783 176.861 176.300 -0.371 0.000 1.095 388 M CA 1.175 56.297 55.300 -0.296 0.000 1.125 388 M CB -0.048 32.288 32.600 -0.439 0.000 1.389 388 M HN 0.132 nan 8.290 nan 0.000 0.459 389 Y N -0.182 120.109 120.300 -0.016 0.000 2.636 389 Y HA 0.343 4.895 4.550 0.002 0.000 0.260 389 Y C 0.354 176.245 175.900 -0.016 0.000 1.177 389 Y CA -0.992 57.101 58.100 -0.013 0.000 1.209 389 Y CB -0.449 38.001 38.460 -0.016 0.000 1.166 389 Y HN 0.165 nan 8.280 nan 0.000 0.531 390 N N 1.610 120.357 118.700 0.078 0.000 2.714 390 N HA -0.243 4.493 4.740 -0.007 0.000 0.252 390 N C -0.554 174.984 175.510 0.046 0.000 1.014 390 N CA 1.451 54.528 53.050 0.045 0.000 0.735 390 N CB -1.016 37.493 38.487 0.037 0.000 0.924 390 N HN 0.494 nan 8.380 nan 0.000 0.540 391 D N -2.563 117.866 120.400 0.048 0.000 3.067 391 D HA -0.172 4.464 4.640 -0.007 0.000 0.216 391 D C -0.584 175.727 176.300 0.018 0.000 1.162 391 D CA 1.559 55.574 54.000 0.025 0.000 0.960 391 D CB -1.335 39.467 40.800 0.005 0.000 1.129 391 D HN 0.478 nan 8.370 nan 0.000 0.408 392 S N -0.229 115.493 115.700 0.037 0.000 2.422 392 S HA 0.385 4.851 4.470 -0.007 0.000 0.308 392 S C 0.365 174.950 174.600 -0.025 0.000 1.097 392 S CA -0.393 57.814 58.200 0.011 0.000 1.099 392 S CB 1.757 64.973 63.200 0.026 0.000 0.976 392 S HN 0.190 nan 8.310 nan 0.000 0.471 393 S N 1.661 117.332 115.700 -0.048 0.000 3.378 393 S HA -0.128 4.338 4.470 -0.007 0.000 0.365 393 S C 1.348 175.852 174.600 -0.160 0.000 0.951 393 S CA 0.263 58.412 58.200 -0.085 0.000 1.274 393 S CB -1.476 61.680 63.200 -0.074 0.000 0.915 393 S HN 0.621 nan 8.310 nan 0.000 0.513 394 V N 0.800 120.638 119.914 -0.126 0.000 2.261 394 V HA -0.226 3.889 4.120 -0.007 0.000 0.246 394 V C 2.256 178.194 176.094 -0.259 0.000 1.047 394 V CA 2.358 64.575 62.300 -0.138 0.000 1.015 394 V CB -0.450 31.349 31.823 -0.040 0.000 0.642 394 V HN 0.698 nan 8.190 nan 0.000 0.446 395 L N -0.477 120.582 121.223 -0.273 0.000 2.046 395 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 395 L C 2.644 179.092 176.870 -0.704 0.000 1.077 395 L CA 1.531 56.084 54.840 -0.479 0.000 0.747 395 L CB -0.529 41.281 42.059 -0.416 0.000 0.896 395 L HN 0.341 nan 8.230 nan 0.000 0.432 396 E N -0.098 119.901 120.200 -0.334 0.000 2.077 396 E HA -0.172 4.174 4.350 -0.007 0.000 0.193 396 E C 1.979 178.455 176.600 -0.206 0.000 0.989 396 E CA 0.848 57.167 56.400 -0.135 0.000 0.800 396 E CB -0.256 29.438 29.700 -0.009 0.000 0.746 396 E HN 0.322 nan 8.360 nan 0.000 0.452 397 N N 0.068 118.552 118.700 -0.360 0.000 2.094 397 N HA -0.207 4.528 4.740 -0.007 0.000 0.191 397 N C 1.798 177.067 175.510 -0.401 0.000 1.023 397 N CA 1.397 54.129 53.050 -0.531 0.000 0.857 397 N CB -0.324 37.387 38.487 -1.292 0.000 1.013 397 N HN 0.286 nan 8.380 nan 0.000 0.426 398 H N 0.558 119.333 119.070 -0.492 0.000 2.357 398 H HA -0.029 4.522 4.556 -0.009 0.000 0.301 398 H C 1.799 177.042 175.328 -0.142 0.000 1.082 398 H CA 1.671 57.581 56.048 -0.230 0.000 1.342 398 H CB -0.123 29.488 29.762 -0.252 0.000 1.389 398 H HN 0.289 nan 8.280 nan 0.000 0.511 399 H N 0.062 119.037 119.070 -0.158 0.000 2.352 399 H HA -0.123 4.429 4.556 -0.006 0.000 0.299 399 H C 2.616 177.832 175.328 -0.187 0.000 1.097 399 H CA 1.492 57.412 56.048 -0.214 0.000 1.311 399 H CB -0.624 29.061 29.762 -0.127 0.000 1.377 399 H HN 0.348 nan 8.280 nan 0.000 0.504 400 L N 0.134 121.367 121.223 0.016 0.000 1.994 400 L HA -0.175 4.160 4.340 -0.007 0.000 0.208 400 L C 2.891 179.852 176.870 0.151 0.000 1.071 400 L CA 1.150 56.025 54.840 0.059 0.000 0.745 400 L CB -0.565 41.602 42.059 0.181 0.000 0.892 400 L HN 0.239 nan 8.230 nan 0.000 0.431 401 A N -0.511 122.379 122.820 0.117 0.000 1.883 401 A HA -0.177 4.139 4.320 -0.007 0.000 0.217 401 A C 2.291 179.913 177.584 0.063 0.000 1.186 401 A CA 2.124 54.254 52.037 0.155 0.000 0.624 401 A CB -0.886 18.217 19.000 0.172 0.000 0.822 401 A HN 0.228 nan 8.150 nan 0.000 0.444 402 V N -0.230 119.612 119.914 -0.121 0.000 2.379 402 V HA -0.112 4.003 4.120 -0.007 0.000 0.245 402 V C 2.842 178.874 176.094 -0.102 0.000 1.044 402 V CA 1.737 63.932 62.300 -0.175 0.000 1.036 402 V CB -1.543 30.075 31.823 -0.342 0.000 0.664 402 V HN 0.606 nan 8.190 nan 0.000 0.453 403 G N -0.391 108.337 108.800 -0.120 0.000 2.469 403 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.219 403 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.219 403 G C 1.444 176.370 174.900 0.044 0.000 1.150 403 G CA 1.071 46.096 45.100 -0.125 0.000 0.763 403 G HN 0.458 nan 8.290 nan 0.000 0.561 404 F N 0.720 120.791 119.950 0.202 0.000 2.187 404 F HA 0.219 4.742 4.527 -0.007 0.000 0.295 404 F C 2.663 178.554 175.800 0.152 0.000 1.091 404 F CA 1.005 59.140 58.000 0.224 0.000 1.308 404 F CB -0.164 38.936 39.000 0.166 0.000 1.030 404 F HN 0.011 nan 8.300 nan 0.000 0.487 405 K N 0.288 120.847 120.400 0.266 0.000 2.147 405 K HA -0.107 4.209 4.320 -0.007 0.000 0.205 405 K C 1.934 178.608 176.600 0.123 0.000 1.049 405 K CA 0.970 57.350 56.287 0.155 0.000 0.936 405 K CB -0.404 32.148 32.500 0.088 0.000 0.722 405 K HN 0.286 nan 8.250 nan 0.000 0.446 406 L N 0.964 122.260 121.223 0.121 0.000 2.353 406 L HA -0.148 4.187 4.340 -0.007 0.000 0.220 406 L C 1.945 178.977 176.870 0.270 0.000 1.133 406 L CA 0.597 55.517 54.840 0.134 0.000 0.798 406 L CB -0.355 41.739 42.059 0.058 0.000 0.922 406 L HN 0.191 nan 8.230 nan 0.000 0.445 407 L N -1.010 120.369 121.223 0.261 0.000 2.201 407 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 407 L C 2.448 179.372 176.870 0.089 0.000 1.105 407 L CA 0.826 55.736 54.840 0.116 0.000 0.775 407 L CB -0.375 41.721 42.059 0.061 0.000 0.913 407 L HN 0.234 nan 8.230 nan 0.000 0.440 408 Q N 0.159 120.020 119.800 0.102 0.000 2.224 408 Q HA -0.058 4.278 4.340 -0.007 0.000 0.203 408 Q C 0.415 176.454 176.000 0.065 0.000 0.970 408 Q CA 0.722 56.569 55.803 0.072 0.000 0.865 408 Q CB 0.033 28.813 28.738 0.069 0.000 0.922 408 Q HN 0.460 nan 8.270 nan 0.000 0.445 409 E N 0.878 121.125 120.200 0.079 0.000 2.408 409 E HA -0.032 4.314 4.350 -0.007 0.000 0.259 409 E C -0.201 176.435 176.600 0.060 0.000 1.110 409 E CA -0.314 56.128 56.400 0.069 0.000 0.929 409 E CB 0.375 30.121 29.700 0.078 0.000 0.971 409 E HN 0.048 nan 8.360 nan 0.000 0.438 410 E N 2.390 122.619 120.200 0.048 0.000 2.729 410 E HA -0.203 4.143 4.350 -0.007 0.000 0.246 410 E C -0.251 176.371 176.600 0.037 0.000 0.984 410 E CA 0.366 56.788 56.400 0.037 0.000 0.951 410 E CB -0.312 29.407 29.700 0.031 0.000 0.914 410 E HN 0.536 nan 8.360 nan 0.000 0.509 411 N N 2.840 121.557 118.700 0.028 0.000 2.740 411 N HA -0.218 4.518 4.740 -0.007 0.000 0.248 411 N C -0.869 174.658 175.510 0.028 0.000 1.062 411 N CA 1.085 54.147 53.050 0.020 0.000 0.704 411 N CB -1.472 37.026 38.487 0.017 0.000 0.968 411 N HN 0.484 nan 8.380 nan 0.000 0.547 412 C N -1.030 118.294 119.300 0.039 0.000 3.491 412 C HA 0.267 4.723 4.460 -0.007 0.000 0.298 412 C C 0.561 175.517 174.990 -0.057 0.000 1.424 412 C CA -0.591 58.474 59.018 0.078 0.000 1.772 412 C CB -0.456 27.402 27.740 0.197 0.000 2.447 412 C HN 0.542 nan 8.230 nan 0.000 0.670 413 D N 2.216 122.564 120.400 -0.087 0.000 2.470 413 D HA 0.120 4.755 4.640 -0.007 0.000 0.226 413 D C 1.355 177.493 176.300 -0.270 0.000 1.196 413 D CA -0.133 53.766 54.000 -0.168 0.000 0.979 413 D CB -0.084 40.681 40.800 -0.059 0.000 1.059 413 D HN 0.609 nan 8.370 nan 0.000 0.515 414 I N -0.968 119.267 120.570 -0.559 0.000 2.756 414 I HA -0.046 4.120 4.170 -0.007 0.000 0.262 414 I C 0.334 176.134 176.117 -0.528 0.000 1.225 414 I CA 0.650 61.598 61.300 -0.587 0.000 1.472 414 I CB -0.312 37.229 38.000 -0.764 0.000 1.094 414 I HN 0.012 nan 8.210 nan 0.000 0.454 415 F N 2.275 122.120 119.950 -0.175 0.000 2.668 415 F HA 0.213 4.735 4.527 -0.008 0.000 0.297 415 F C 2.262 178.020 175.800 -0.069 0.000 1.124 415 F CA -0.655 57.257 58.000 -0.146 0.000 1.353 415 F CB -0.747 38.123 39.000 -0.218 0.000 0.992 415 F HN 0.228 nan 8.300 nan 0.000 0.524 416 Q N -0.112 119.720 119.800 0.053 0.000 2.226 416 Q HA -0.163 4.173 4.340 -0.007 0.000 0.204 416 Q C 0.805 176.844 176.000 0.064 0.000 0.975 416 Q CA 1.641 57.472 55.803 0.046 0.000 0.866 416 Q CB -0.285 28.460 28.738 0.012 0.000 0.915 416 Q HN 0.236 nan 8.270 nan 0.000 0.440 417 N N 0.084 118.835 118.700 0.086 0.000 2.280 417 N HA 0.147 4.883 4.740 -0.007 0.000 0.192 417 N C -0.379 175.201 175.510 0.116 0.000 1.109 417 N CA 0.018 53.121 53.050 0.089 0.000 0.855 417 N CB 0.300 38.839 38.487 0.086 0.000 0.974 417 N HN 0.137 nan 8.380 nan 0.000 0.482 418 L N 1.239 122.548 121.223 0.145 0.000 2.467 418 L HA 0.067 4.403 4.340 -0.007 0.000 0.270 418 L C 1.423 178.339 176.870 0.076 0.000 1.205 418 L CA 0.169 55.093 54.840 0.139 0.000 0.828 418 L CB 0.291 42.416 42.059 0.110 0.000 1.101 418 L HN 0.104 nan 8.230 nan 0.000 0.479 419 T N -1.282 113.310 114.554 0.062 0.000 2.788 419 T HA 0.145 4.491 4.350 -0.007 0.000 0.287 419 T C 1.096 175.803 174.700 0.012 0.000 1.007 419 T CA -0.525 61.595 62.100 0.033 0.000 1.005 419 T CB 0.575 69.460 68.868 0.028 0.000 1.012 419 T HN 0.634 nan 8.240 nan 0.000 0.530 420 K N 0.490 120.892 120.400 0.002 0.000 2.063 420 K HA -0.166 4.150 4.320 -0.007 0.000 0.208 420 K C 2.263 178.848 176.600 -0.025 0.000 1.048 420 K CA 1.313 57.591 56.287 -0.014 0.000 0.928 420 K CB -0.148 32.343 32.500 -0.014 0.000 0.713 420 K HN 0.566 nan 8.250 nan 0.000 0.442 421 K N 0.483 120.874 120.400 -0.015 0.000 2.032 421 K HA -0.201 4.114 4.320 -0.007 0.000 0.209 421 K C 2.277 178.863 176.600 -0.024 0.000 1.048 421 K CA 1.884 58.160 56.287 -0.018 0.000 0.927 421 K CB -0.037 32.460 32.500 -0.006 0.000 0.712 421 K HN 0.345 nan 8.250 nan 0.000 0.441 422 Q N -0.132 119.661 119.800 -0.010 0.000 2.046 422 Q HA -0.134 4.202 4.340 -0.007 0.000 0.200 422 Q C 2.236 178.176 176.000 -0.099 0.000 0.975 422 Q CA 1.216 57.007 55.803 -0.020 0.000 0.836 422 Q CB -0.092 28.669 28.738 0.039 0.000 0.896 422 Q HN 0.235 nan 8.270 nan 0.000 0.428 423 R N 0.796 121.234 120.500 -0.103 0.000 2.094 423 R HA -0.219 4.117 4.340 -0.007 0.000 0.239 423 R C 2.373 178.579 176.300 -0.156 0.000 1.137 423 R CA 2.091 58.096 56.100 -0.157 0.000 0.943 423 R CB -0.321 29.925 30.300 -0.090 0.000 0.850 423 R HN 0.494 nan 8.270 nan 0.000 0.433 424 Q N -0.571 119.164 119.800 -0.109 0.000 2.389 424 Q HA 0.022 4.358 4.340 -0.007 0.000 0.204 424 Q C 1.841 177.787 176.000 -0.090 0.000 0.944 424 Q CA 1.214 56.953 55.803 -0.107 0.000 0.908 424 Q CB 0.110 28.794 28.738 -0.090 0.000 1.002 424 Q HN 0.079 nan 8.270 nan 0.000 0.493 425 S N 0.853 116.506 115.700 -0.078 0.000 2.371 425 S HA -0.107 4.359 4.470 -0.007 0.000 0.224 425 S C 1.802 176.378 174.600 -0.041 0.000 1.029 425 S CA 0.717 58.884 58.200 -0.055 0.000 0.978 425 S CB -0.152 63.030 63.200 -0.031 0.000 0.833 425 S HN 0.454 nan 8.310 nan 0.000 0.466 426 L N 2.311 123.473 121.223 -0.102 0.000 2.027 426 L HA 0.067 4.403 4.340 -0.007 0.000 0.206 426 L C 2.515 179.358 176.870 -0.046 0.000 1.074 426 L CA 2.152 56.907 54.840 -0.142 0.000 0.745 426 L CB -0.788 41.042 42.059 -0.381 0.000 0.898 426 L HN 0.329 nan 8.230 nan 0.000 0.433 427 R N -0.124 120.338 120.500 -0.065 0.000 2.083 427 R HA -0.273 4.063 4.340 -0.007 0.000 0.237 427 R C 2.450 178.791 176.300 0.068 0.000 1.137 427 R CA 2.191 58.294 56.100 0.005 0.000 0.951 427 R CB -0.356 29.812 30.300 -0.220 0.000 0.851 427 R HN 0.432 nan 8.270 nan 0.000 0.434 428 K N 0.147 120.557 120.400 0.018 0.000 2.057 428 K HA -0.131 4.185 4.320 -0.007 0.000 0.207 428 K C 2.170 178.855 176.600 0.142 0.000 1.049 428 K CA 1.907 58.227 56.287 0.054 0.000 0.931 428 K CB -0.060 32.436 32.500 -0.007 0.000 0.714 428 K HN 0.220 nan 8.250 nan 0.000 0.440 429 M N 0.082 119.775 119.600 0.155 0.000 2.132 429 M HA -0.152 4.324 4.480 -0.007 0.000 0.263 429 M C 2.103 178.491 176.300 0.147 0.000 1.065 429 M CA 1.234 56.642 55.300 0.180 0.000 1.122 429 M CB -0.029 32.660 32.600 0.148 0.000 1.365 429 M HN 0.012 nan 8.290 nan 0.000 0.411 430 V N 0.669 120.691 119.914 0.180 0.000 2.358 430 V HA -0.250 3.866 4.120 -0.007 0.000 0.246 430 V C 2.188 178.412 176.094 0.217 0.000 1.047 430 V CA 1.615 64.047 62.300 0.220 0.000 1.035 430 V CB -0.531 31.502 31.823 0.351 0.000 0.658 430 V HN 0.414 nan 8.190 nan 0.000 0.452 431 I N 0.287 121.011 120.570 0.257 0.000 2.163 431 I HA -0.273 3.892 4.170 -0.007 0.000 0.243 431 I C 2.257 178.454 176.117 0.133 0.000 1.085 431 I CA 1.801 63.225 61.300 0.207 0.000 1.347 431 I CB -0.486 37.616 38.000 0.170 0.000 1.044 431 I HN 0.320 nan 8.210 nan 0.000 0.408 432 D N 0.676 121.151 120.400 0.126 0.000 2.144 432 D HA -0.102 4.534 4.640 -0.007 0.000 0.200 432 D C 2.224 178.559 176.300 0.060 0.000 0.978 432 D CA 1.262 55.318 54.000 0.094 0.000 0.833 432 D CB -0.117 40.755 40.800 0.119 0.000 0.961 432 D HN 0.359 nan 8.370 nan 0.000 0.470 433 I N 0.136 120.742 120.570 0.061 0.000 2.233 433 I HA -0.186 3.980 4.170 -0.007 0.000 0.243 433 I C 2.341 178.485 176.117 0.046 0.000 1.093 433 I CA 0.531 61.849 61.300 0.032 0.000 1.380 433 I CB -0.126 37.885 38.000 0.018 0.000 1.067 433 I HN -0.131 nan 8.210 nan 0.000 0.413 434 V N 1.123 121.082 119.914 0.075 0.000 2.407 434 V HA -0.248 3.867 4.120 -0.007 0.000 0.248 434 V C 2.374 178.524 176.094 0.094 0.000 1.055 434 V CA 1.549 63.909 62.300 0.100 0.000 1.049 434 V CB -0.508 31.379 31.823 0.107 0.000 0.662 434 V HN 0.375 nan 8.190 nan 0.000 0.455 435 L N 0.202 121.466 121.223 0.069 0.000 2.141 435 L HA -0.107 4.229 4.340 -0.007 0.000 0.209 435 L C 2.541 179.428 176.870 0.028 0.000 1.094 435 L CA 1.367 56.231 54.840 0.041 0.000 0.763 435 L CB -0.650 41.428 42.059 0.032 0.000 0.908 435 L HN 0.377 nan 8.230 nan 0.000 0.437 436 A N -0.349 122.483 122.820 0.019 0.000 2.209 436 A HA -0.118 4.198 4.320 -0.007 0.000 0.212 436 A C 2.180 179.752 177.584 -0.021 0.000 1.158 436 A CA 1.484 53.508 52.037 -0.022 0.000 0.742 436 A CB -0.696 18.280 19.000 -0.039 0.000 0.790 436 A HN 0.514 nan 8.150 nan 0.000 0.472 437 T N -2.678 111.913 114.554 0.063 0.000 3.100 437 T HA 0.009 4.355 4.350 -0.007 0.000 0.253 437 T C 0.538 175.336 174.700 0.163 0.000 1.118 437 T CA 0.313 62.505 62.100 0.153 0.000 1.058 437 T CB -0.406 68.585 68.868 0.206 0.000 0.953 437 T HN 0.304 nan 8.240 nan 0.000 0.515 438 D N 1.720 122.173 120.400 0.088 0.000 2.451 438 D HA -0.021 4.615 4.640 -0.007 0.000 0.254 438 D C 1.228 177.559 176.300 0.051 0.000 1.204 438 D CA -0.155 53.878 54.000 0.055 0.000 0.896 438 D CB 0.680 41.486 40.800 0.010 0.000 1.136 438 D HN 0.031 nan 8.370 nan 0.000 0.499 439 M N 2.638 122.267 119.600 0.048 0.000 2.202 439 M HA -0.166 4.310 4.480 -0.007 0.000 0.262 439 M C 1.973 178.285 176.300 0.020 0.000 1.063 439 M CA 0.921 56.248 55.300 0.044 0.000 1.097 439 M CB -1.475 31.006 32.600 -0.197 0.000 1.382 439 M HN 0.498 nan 8.290 nan 0.000 0.413 440 S N -0.529 115.146 115.700 -0.041 0.000 2.660 440 S HA -0.012 4.454 4.470 -0.007 0.000 0.228 440 S C 1.294 175.916 174.600 0.037 0.000 0.966 440 S CA 0.418 58.609 58.200 -0.015 0.000 0.940 440 S CB -0.371 62.799 63.200 -0.051 0.000 0.773 440 S HN 0.511 nan 8.310 nan 0.000 0.535 441 K N -0.253 120.173 120.400 0.042 0.000 2.387 441 K HA 0.174 4.490 4.320 -0.007 0.000 0.203 441 K C 1.139 177.740 176.600 0.002 0.000 1.030 441 K CA 0.015 56.307 56.287 0.008 0.000 1.099 441 K CB 0.023 32.500 32.500 -0.038 0.000 0.863 441 K HN 0.503 nan 8.250 nan 0.000 0.529 442 H N 1.633 120.716 119.070 0.021 0.000 2.289 442 H HA -0.109 4.442 4.556 -0.007 0.000 0.296 442 H C 1.913 177.280 175.328 0.066 0.000 1.091 442 H CA 2.019 58.114 56.048 0.079 0.000 1.274 442 H CB 0.244 30.238 29.762 0.386 0.000 1.364 442 H HN -0.027 nan 8.280 nan 0.000 0.490 443 M N 0.413 120.050 119.600 0.063 0.000 2.175 443 M HA -0.141 4.335 4.480 -0.007 0.000 0.264 443 M C 1.825 178.090 176.300 -0.059 0.000 1.063 443 M CA 1.024 56.315 55.300 -0.015 0.000 1.119 443 M CB -0.837 31.823 32.600 0.101 0.000 1.377 443 M HN 0.415 nan 8.290 nan 0.000 0.415 444 N N 0.901 119.581 118.700 -0.034 0.000 2.069 444 N HA -0.109 4.627 4.740 -0.007 0.000 0.191 444 N C 1.974 177.441 175.510 -0.072 0.000 1.031 444 N CA 1.243 54.269 53.050 -0.040 0.000 0.852 444 N CB -0.583 37.887 38.487 -0.027 0.000 1.018 444 N HN 0.367 nan 8.380 nan 0.000 0.423 445 L N 0.241 121.393 121.223 -0.119 0.000 2.017 445 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 445 L C 2.302 179.100 176.870 -0.121 0.000 1.073 445 L CA 0.657 55.418 54.840 -0.133 0.000 0.745 445 L CB -0.410 41.518 42.059 -0.218 0.000 0.894 445 L HN 0.129 nan 8.230 nan 0.000 0.432 446 L N 0.195 121.303 121.223 -0.193 0.000 2.046 446 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 446 L C 2.616 179.437 176.870 -0.081 0.000 1.077 446 L CA 2.012 56.753 54.840 -0.165 0.000 0.747 446 L CB -0.827 41.061 42.059 -0.284 0.000 0.896 446 L HN 0.158 nan 8.230 nan 0.000 0.432 447 A N -0.920 121.859 122.820 -0.068 0.000 1.933 447 A HA -0.226 4.089 4.320 -0.007 0.000 0.218 447 A C 1.965 179.533 177.584 -0.027 0.000 1.175 447 A CA 1.935 53.952 52.037 -0.033 0.000 0.628 447 A CB -0.778 18.209 19.000 -0.022 0.000 0.814 447 A HN 0.509 nan 8.150 nan 0.000 0.444 448 D N -0.665 119.716 120.400 -0.032 0.000 2.097 448 D HA -0.092 4.544 4.640 -0.007 0.000 0.197 448 D C 1.796 178.087 176.300 -0.015 0.000 0.984 448 D CA 0.953 54.941 54.000 -0.021 0.000 0.826 448 D CB -0.352 40.435 40.800 -0.022 0.000 0.973 448 D HN 0.297 nan 8.370 nan 0.000 0.460 449 L N 1.088 122.303 121.223 -0.013 0.000 2.046 449 L HA -0.126 4.209 4.340 -0.007 0.000 0.208 449 L C 1.858 178.722 176.870 -0.010 0.000 1.077 449 L CA 1.743 56.586 54.840 0.004 0.000 0.747 449 L CB -0.257 41.819 42.059 0.029 0.000 0.896 449 L HN -0.103 nan 8.230 nan 0.000 0.432 450 K N -1.397 118.994 120.400 -0.015 0.000 2.057 450 K HA -0.145 4.170 4.320 -0.007 0.000 0.207 450 K C 1.865 178.454 176.600 -0.018 0.000 1.049 450 K CA 1.905 58.182 56.287 -0.015 0.000 0.931 450 K CB -0.393 32.100 32.500 -0.011 0.000 0.714 450 K HN 0.378 nan 8.250 nan 0.000 0.440 451 T N 1.494 116.039 114.554 -0.016 0.000 2.803 451 T HA -0.162 4.184 4.350 -0.007 0.000 0.269 451 T C 1.724 176.412 174.700 -0.021 0.000 1.052 451 T CA 1.255 63.346 62.100 -0.016 0.000 1.136 451 T CB -0.058 68.803 68.868 -0.012 0.000 0.864 451 T HN 0.226 nan 8.240 nan 0.000 0.467 452 M N 0.454 120.040 119.600 -0.023 0.000 2.288 452 M HA -0.018 4.458 4.480 -0.007 0.000 0.266 452 M C 2.068 178.341 176.300 -0.045 0.000 1.072 452 M CA 0.951 56.233 55.300 -0.030 0.000 1.132 452 M CB -0.044 32.541 32.600 -0.026 0.000 1.386 452 M HN 0.067 nan 8.290 nan 0.000 0.432 453 V N 0.478 120.365 119.914 -0.046 0.000 2.358 453 V HA -0.249 3.867 4.120 -0.007 0.000 0.246 453 V C 1.778 177.842 176.094 -0.050 0.000 1.047 453 V CA 1.929 64.194 62.300 -0.058 0.000 1.035 453 V CB -0.675 31.115 31.823 -0.055 0.000 0.658 453 V HN 0.497 nan 8.190 nan 0.000 0.452 454 E N -0.217 119.961 120.200 -0.037 0.000 2.338 454 E HA -0.109 4.236 4.350 -0.007 0.000 0.197 454 E C 1.346 177.927 176.600 -0.031 0.000 1.007 454 E CA 1.369 57.750 56.400 -0.032 0.000 0.849 454 E CB -0.017 29.669 29.700 -0.023 0.000 0.774 454 E HN 0.568 nan 8.360 nan 0.000 0.506 455 T N 0.382 114.917 114.554 -0.032 0.000 3.182 455 T HA 0.075 4.421 4.350 -0.007 0.000 0.277 455 T C 0.186 174.863 174.700 -0.038 0.000 1.013 455 T CA -0.426 61.656 62.100 -0.031 0.000 0.900 455 T CB 0.206 69.059 68.868 -0.025 0.000 1.098 455 T HN -0.015 nan 8.240 nan 0.000 0.543 456 K N 2.903 123.275 120.400 -0.047 0.000 2.473 456 K HA -0.027 4.289 4.320 -0.007 0.000 0.277 456 K C -0.430 176.140 176.600 -0.051 0.000 1.052 456 K CA 0.669 56.922 56.287 -0.057 0.000 1.114 456 K CB 0.284 32.744 32.500 -0.067 0.000 0.869 456 K HN 0.165 nan 8.250 nan 0.000 0.481 457 K N 3.877 124.245 120.400 -0.054 0.000 2.358 457 K HA 0.244 4.560 4.320 -0.007 0.000 0.260 457 K C -1.040 175.526 176.600 -0.057 0.000 0.956 457 K CA -0.799 55.459 56.287 -0.048 0.000 0.834 457 K CB 2.202 34.677 32.500 -0.042 0.000 1.102 457 K HN 0.344 nan 8.250 nan 0.000 0.431 458 V N 2.818 122.701 119.914 -0.051 0.000 2.617 458 V HA 0.312 4.427 4.120 -0.007 0.000 0.298 458 V C 0.252 176.316 176.094 -0.049 0.000 1.048 458 V CA -0.186 62.081 62.300 -0.055 0.000 0.964 458 V CB 1.805 33.600 31.823 -0.047 0.000 1.004 458 V HN 0.977 nan 8.190 nan 0.000 0.466 459 T N 2.656 117.178 114.554 -0.054 0.000 2.788 459 T HA 0.226 4.572 4.350 -0.007 0.000 0.280 459 T C 1.251 175.928 174.700 -0.039 0.000 0.984 459 T CA 0.286 62.358 62.100 -0.048 0.000 0.972 459 T CB 1.051 69.886 68.868 -0.055 0.000 1.039 459 T HN 0.679 nan 8.240 nan 0.000 0.530 460 S N 0.481 116.161 115.700 -0.033 0.000 2.370 460 S HA -0.083 4.383 4.470 -0.007 0.000 0.226 460 S C 1.659 176.242 174.600 -0.028 0.000 1.033 460 S CA 1.413 59.596 58.200 -0.028 0.000 1.011 460 S CB -0.520 62.666 63.200 -0.024 0.000 0.852 460 S HN 0.820 nan 8.310 nan 0.000 0.457 461 S N 0.701 116.383 115.700 -0.031 0.000 3.149 461 S HA 0.409 4.875 4.470 -0.007 0.000 0.228 461 S C 0.848 175.426 174.600 -0.037 0.000 1.393 461 S CA 0.120 58.302 58.200 -0.031 0.000 1.224 461 S CB -1.113 62.069 63.200 -0.030 0.000 1.112 461 S HN 0.667 nan 8.310 nan 0.000 0.502 462 G N 1.224 110.001 108.800 -0.038 0.000 2.412 462 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.297 462 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.297 462 G C -0.126 174.741 174.900 -0.054 0.000 0.965 462 G CA 0.610 45.684 45.100 -0.042 0.000 1.134 462 G HN 0.710 nan 8.290 nan 0.000 0.511 463 V N 0.378 120.255 119.914 -0.062 0.000 3.049 463 V HA 0.574 4.690 4.120 -0.007 0.000 0.309 463 V C 0.302 176.338 176.094 -0.097 0.000 1.148 463 V CA -1.260 60.992 62.300 -0.080 0.000 0.990 463 V CB 2.032 33.808 31.823 -0.079 0.000 1.039 463 V HN 0.393 nan 8.190 nan 0.000 0.430 464 L N 3.529 124.677 121.223 -0.124 0.000 2.499 464 L HA 0.215 4.551 4.340 -0.007 0.000 0.273 464 L C -0.392 176.393 176.870 -0.142 0.000 1.195 464 L CA 0.546 55.303 54.840 -0.138 0.000 0.882 464 L CB 0.597 42.553 42.059 -0.172 0.000 1.133 464 L HN 0.538 nan 8.230 nan 0.000 0.483 465 L N 6.590 127.746 121.223 -0.112 0.000 2.280 465 L HA 0.496 4.832 4.340 -0.007 0.000 0.287 465 L C -1.077 175.737 176.870 -0.093 0.000 1.023 465 L CA 0.005 54.786 54.840 -0.098 0.000 0.819 465 L CB 0.701 42.719 42.059 -0.070 0.000 1.212 465 L HN 0.432 nan 8.230 nan 0.000 0.420 466 L N 5.712 126.873 121.223 -0.104 0.000 2.401 466 L HA 0.418 4.754 4.340 -0.007 0.000 0.263 466 L C 0.300 177.142 176.870 -0.046 0.000 1.004 466 L CA -0.471 54.322 54.840 -0.079 0.000 0.881 466 L CB 1.330 43.323 42.059 -0.110 0.000 1.219 466 L HN 0.557 nan 8.230 nan 0.000 0.441 467 D N 1.097 121.483 120.400 -0.023 0.000 2.113 467 D HA -0.058 4.578 4.640 -0.007 0.000 0.206 467 D C 0.557 176.873 176.300 0.026 0.000 0.979 467 D CA 1.050 55.048 54.000 -0.002 0.000 0.862 467 D CB 0.052 40.852 40.800 -0.000 0.000 1.013 467 D HN 0.554 nan 8.370 nan 0.000 0.455 468 N N 0.653 119.374 118.700 0.035 0.000 2.444 468 N HA -0.120 4.616 4.740 -0.007 0.000 0.255 468 N C 0.743 176.316 175.510 0.106 0.000 1.255 468 N CA -0.359 52.735 53.050 0.074 0.000 0.933 468 N CB 0.704 39.230 38.487 0.064 0.000 1.143 468 N HN 0.135 nan 8.380 nan 0.000 0.453 469 Y N 1.078 121.397 120.300 0.032 0.000 2.207 469 Y HA -0.261 4.284 4.550 -0.007 0.000 0.287 469 Y C 2.605 178.535 175.900 0.051 0.000 1.156 469 Y CA 2.282 60.410 58.100 0.047 0.000 1.182 469 Y CB -0.446 38.036 38.460 0.037 0.000 0.979 469 Y HN 0.673 nan 8.280 nan 0.000 0.521 470 S N -0.253 115.483 115.700 0.059 0.000 2.370 470 S HA -0.216 4.250 4.470 -0.007 0.000 0.226 470 S C 1.786 176.340 174.600 -0.077 0.000 1.033 470 S CA 1.947 60.137 58.200 -0.018 0.000 1.011 470 S CB -0.515 62.721 63.200 0.061 0.000 0.852 470 S HN 0.641 nan 8.310 nan 0.000 0.457 471 D N 0.391 120.769 120.400 -0.038 0.000 2.194 471 D HA 0.032 4.668 4.640 -0.007 0.000 0.204 471 D C 2.310 178.601 176.300 -0.014 0.000 0.964 471 D CA 0.591 54.576 54.000 -0.024 0.000 0.846 471 D CB -0.180 40.612 40.800 -0.013 0.000 0.962 471 D HN 0.429 nan 8.370 nan 0.000 0.490 472 R N 0.234 120.717 120.500 -0.028 0.000 2.070 472 R HA -0.093 4.243 4.340 -0.007 0.000 0.233 472 R C 2.235 178.557 176.300 0.037 0.000 1.137 472 R CA 0.734 56.879 56.100 0.075 0.000 0.945 472 R CB -0.274 30.072 30.300 0.077 0.000 0.845 472 R HN 0.098 nan 8.270 nan 0.000 0.430 473 I N 1.059 121.481 120.570 -0.247 0.000 2.546 473 I HA -0.175 3.991 4.170 -0.007 0.000 0.255 473 I C 2.142 178.186 176.117 -0.122 0.000 1.163 473 I CA 1.325 62.460 61.300 -0.276 0.000 1.457 473 I CB -0.117 37.523 38.000 -0.601 0.000 1.092 473 I HN 0.116 nan 8.210 nan 0.000 0.434 474 Q N -0.664 119.087 119.800 -0.082 0.000 2.119 474 Q HA -0.142 4.193 4.340 -0.007 0.000 0.201 474 Q C 2.198 178.225 176.000 0.044 0.000 0.972 474 Q CA 1.757 57.547 55.803 -0.021 0.000 0.847 474 Q CB 0.065 28.794 28.738 -0.015 0.000 0.903 474 Q HN 0.425 nan 8.270 nan 0.000 0.433 475 V N 0.344 120.322 119.914 0.107 0.000 2.379 475 V HA -0.236 3.880 4.120 -0.007 0.000 0.245 475 V C 2.077 178.289 176.094 0.196 0.000 1.044 475 V CA 1.361 63.806 62.300 0.241 0.000 1.036 475 V CB -0.389 31.645 31.823 0.353 0.000 0.664 475 V HN 0.380 nan 8.190 nan 0.000 0.453 476 L N -0.641 120.606 121.223 0.040 0.000 2.056 476 L HA -0.224 4.112 4.340 -0.007 0.000 0.207 476 L C 2.663 179.489 176.870 -0.073 0.000 1.078 476 L CA 1.578 56.354 54.840 -0.106 0.000 0.749 476 L CB -0.651 41.279 42.059 -0.214 0.000 0.901 476 L HN 0.350 nan 8.230 nan 0.000 0.433 477 Q N -0.016 119.759 119.800 -0.043 0.000 2.030 477 Q HA -0.215 4.121 4.340 -0.007 0.000 0.204 477 Q C 2.066 178.049 176.000 -0.028 0.000 0.986 477 Q CA 1.716 57.498 55.803 -0.036 0.000 0.843 477 Q CB -0.182 28.535 28.738 -0.035 0.000 0.904 477 Q HN 0.521 nan 8.270 nan 0.000 0.420 478 N N 0.199 118.892 118.700 -0.012 0.000 2.309 478 N HA -0.139 4.597 4.740 -0.007 0.000 0.182 478 N C 1.733 177.073 175.510 -0.283 0.000 1.018 478 N CA 0.910 53.939 53.050 -0.034 0.000 0.876 478 N CB -0.110 38.420 38.487 0.072 0.000 0.972 478 N HN 0.306 nan 8.380 nan 0.000 0.434 479 M N 0.822 120.229 119.600 -0.322 0.000 2.059 479 M HA -0.125 4.351 4.480 -0.007 0.000 0.259 479 M C 1.830 177.894 176.300 -0.393 0.000 1.072 479 M CA 1.484 56.425 55.300 -0.597 0.000 1.117 479 M CB -0.005 32.427 32.600 -0.281 0.000 1.320 479 M HN -0.160 nan 8.290 nan 0.000 0.408 480 V N -0.112 119.674 119.914 -0.213 0.000 2.515 480 V HA -0.255 3.861 4.120 -0.007 0.000 0.250 480 V C 2.325 178.333 176.094 -0.143 0.000 1.058 480 V CA 2.166 64.364 62.300 -0.170 0.000 1.064 480 V CB -1.290 30.453 31.823 -0.134 0.000 0.675 480 V HN 0.620 nan 8.190 nan 0.000 0.461 481 H N -0.493 118.459 119.070 -0.197 0.000 2.357 481 H HA -0.156 4.396 4.556 -0.007 0.000 0.301 481 H C 2.270 177.500 175.328 -0.162 0.000 1.082 481 H CA 2.210 58.182 56.048 -0.126 0.000 1.342 481 H CB -0.571 29.142 29.762 -0.082 0.000 1.389 481 H HN 0.377 nan 8.280 nan 0.000 0.511 482 C N 0.556 119.574 119.300 -0.470 0.000 2.413 482 C HA -0.092 4.364 4.460 -0.007 0.000 0.276 482 C C 3.119 178.004 174.990 -0.174 0.000 1.236 482 C CA 1.159 59.748 59.018 -0.715 0.000 1.735 482 C CB -1.412 25.439 27.740 -1.481 0.000 2.031 482 C HN 0.791 nan 8.230 nan 0.000 0.474 483 A N 0.079 122.822 122.820 -0.128 0.000 1.940 483 A HA -0.257 4.058 4.320 -0.007 0.000 0.219 483 A C 1.880 179.430 177.584 -0.056 0.000 1.176 483 A CA 2.380 54.422 52.037 0.009 0.000 0.631 483 A CB -0.660 18.291 19.000 -0.082 0.000 0.814 483 A HN 0.574 nan 8.150 nan 0.000 0.446 484 D N -0.420 119.922 120.400 -0.097 0.000 2.144 484 D HA -0.034 4.602 4.640 -0.007 0.000 0.200 484 D C 0.916 177.286 176.300 0.116 0.000 0.978 484 D CA 0.812 54.818 54.000 0.010 0.000 0.833 484 D CB -0.089 40.740 40.800 0.048 0.000 0.961 484 D HN 0.397 nan 8.370 nan 0.000 0.470 485 L N 0.637 121.891 121.223 0.052 0.000 3.084 485 L HA 0.217 4.553 4.340 -0.007 0.000 0.238 485 L C 1.198 178.248 176.870 0.300 0.000 1.327 485 L CA -0.146 54.799 54.840 0.176 0.000 1.094 485 L CB 0.380 42.477 42.059 0.064 0.000 1.477 485 L HN -0.036 nan 8.230 nan 0.000 0.514 486 S N -3.121 112.712 115.700 0.222 0.000 2.502 486 S HA -0.001 4.465 4.470 -0.007 0.000 0.215 486 S C 1.248 175.841 174.600 -0.011 0.000 1.009 486 S CA -0.142 58.199 58.200 0.235 0.000 0.908 486 S CB -0.141 63.198 63.200 0.231 0.000 0.801 486 S HN 0.518 nan 8.310 nan 0.000 0.505 487 N N 3.185 121.853 118.700 -0.052 0.000 2.037 487 N HA -0.094 4.642 4.740 -0.007 0.000 0.196 487 N C -1.308 174.019 175.510 -0.306 0.000 1.034 487 N CA 1.858 54.867 53.050 -0.068 0.000 0.861 487 N CB -0.908 37.653 38.487 0.122 0.000 1.039 487 N HN 0.428 nan 8.380 nan 0.000 0.427 488 P HA -0.054 nan 4.420 nan 0.000 0.229 488 P C 1.005 177.957 177.300 -0.580 0.000 1.160 488 P CA 1.164 63.535 63.100 -1.216 0.000 0.777 488 P CB -0.033 31.250 31.700 -0.696 0.000 0.814 489 T N -4.860 109.481 114.554 -0.355 0.000 3.100 489 T HA 0.111 4.456 4.350 -0.007 0.000 0.253 489 T C 0.875 175.597 174.700 0.036 0.000 1.118 489 T CA 0.084 62.035 62.100 -0.248 0.000 1.058 489 T CB -0.327 68.215 68.868 -0.544 0.000 0.953 489 T HN -0.132 nan 8.240 nan 0.000 0.515 490 K N 2.281 122.684 120.400 0.005 0.000 2.098 490 K HA 0.408 4.724 4.320 -0.007 0.000 0.257 490 K C -2.762 173.874 176.600 0.061 0.000 0.999 490 K CA -2.752 53.561 56.287 0.043 0.000 0.924 490 K CB 0.404 32.891 32.500 -0.021 0.000 1.028 490 K HN 0.056 nan 8.250 nan 0.000 0.466 491 P HA -0.103 nan 4.420 nan 0.000 0.263 491 P C 0.936 178.239 177.300 0.006 0.000 1.175 491 P CA 0.006 63.110 63.100 0.006 0.000 0.761 491 P CB 0.364 32.040 31.700 -0.040 0.000 0.794 492 L N 3.785 124.976 121.223 -0.054 0.000 2.081 492 L HA -0.254 4.082 4.340 -0.007 0.000 0.212 492 L C 2.253 179.020 176.870 -0.172 0.000 1.080 492 L CA 1.916 56.674 54.840 -0.136 0.000 0.754 492 L CB -1.122 40.671 42.059 -0.444 0.000 0.893 492 L HN 0.456 nan 8.230 nan 0.000 0.433 493 Q N -0.565 119.131 119.800 -0.172 0.000 2.124 493 Q HA -0.211 4.125 4.340 -0.007 0.000 0.202 493 Q C 2.146 178.066 176.000 -0.133 0.000 0.977 493 Q CA 2.164 57.860 55.803 -0.178 0.000 0.850 493 Q CB -0.792 27.849 28.738 -0.162 0.000 0.901 493 Q HN 0.600 nan 8.270 nan 0.000 0.429 494 L N -0.190 121.007 121.223 -0.043 0.000 2.044 494 L HA -0.130 4.206 4.340 -0.007 0.000 0.205 494 L C 2.702 179.690 176.870 0.196 0.000 1.075 494 L CA 1.312 56.187 54.840 0.059 0.000 0.747 494 L CB -0.796 41.342 42.059 0.132 0.000 0.903 494 L HN 0.135 nan 8.230 nan 0.000 0.435 495 Y N 1.060 121.447 120.300 0.144 0.000 2.128 495 Y HA -0.252 4.294 4.550 -0.007 0.000 0.284 495 Y C 2.788 178.822 175.900 0.223 0.000 1.154 495 Y CA 1.405 59.672 58.100 0.277 0.000 1.149 495 Y CB -0.424 38.165 38.460 0.214 0.000 0.976 495 Y HN 0.026 nan 8.280 nan 0.000 0.505 496 R N 0.351 120.873 120.500 0.036 0.000 2.096 496 R HA -0.230 4.106 4.340 -0.007 0.000 0.240 496 R C 2.253 178.504 176.300 -0.081 0.000 1.139 496 R CA 2.086 58.141 56.100 -0.076 0.000 0.952 496 R CB -0.557 29.636 30.300 -0.178 0.000 0.854 496 R HN 0.583 nan 8.270 nan 0.000 0.436 497 Q N -1.314 118.349 119.800 -0.229 0.000 2.084 497 Q HA -0.193 4.142 4.340 -0.007 0.000 0.202 497 Q C 2.058 177.890 176.000 -0.280 0.000 0.978 497 Q CA 1.745 57.253 55.803 -0.492 0.000 0.844 497 Q CB -0.172 27.859 28.738 -1.177 0.000 0.898 497 Q HN 0.456 nan 8.270 nan 0.000 0.426 498 W N 0.165 121.550 121.300 0.142 0.000 2.379 498 W HA -0.161 4.495 4.660 -0.007 0.000 0.307 498 W C 2.493 179.119 176.519 0.178 0.000 1.200 498 W CA 1.069 58.571 57.345 0.262 0.000 1.297 498 W CB -0.430 29.258 29.460 0.381 0.000 1.140 498 W HN 0.073 nan 8.180 nan 0.000 0.507 499 T N 0.187 114.942 114.554 0.335 0.000 2.684 499 T HA -0.218 4.128 4.350 -0.007 0.000 0.267 499 T C 1.077 175.764 174.700 -0.022 0.000 1.036 499 T CA 1.839 63.999 62.100 0.101 0.000 1.148 499 T CB -0.607 68.285 68.868 0.040 0.000 0.863 499 T HN 0.065 nan 8.240 nan 0.000 0.436 500 D N 0.798 121.189 120.400 -0.014 0.000 2.144 500 D HA -0.046 4.590 4.640 -0.007 0.000 0.199 500 D C 2.372 178.622 176.300 -0.085 0.000 0.984 500 D CA 0.940 54.901 54.000 -0.064 0.000 0.834 500 D CB -0.213 40.541 40.800 -0.077 0.000 0.955 500 D HN 0.348 nan 8.370 nan 0.000 0.465 501 R N -0.157 120.327 120.500 -0.027 0.000 2.062 501 R HA -0.025 4.311 4.340 -0.007 0.000 0.229 501 R C 2.308 178.588 176.300 -0.034 0.000 1.128 501 R CA 0.395 56.508 56.100 0.022 0.000 0.960 501 R CB -0.293 30.090 30.300 0.138 0.000 0.855 501 R HN 0.093 nan 8.270 nan 0.000 0.432 502 I N 0.652 121.169 120.570 -0.089 0.000 2.286 502 I HA -0.239 3.927 4.170 -0.007 0.000 0.248 502 I C 1.828 177.439 176.117 -0.843 0.000 1.115 502 I CA 1.507 62.444 61.300 -0.605 0.000 1.392 502 I CB 0.034 37.503 38.000 -0.885 0.000 1.065 502 I HN 0.133 nan 8.210 nan 0.000 0.418 503 M N -0.606 118.626 119.600 -0.615 0.000 2.200 503 M HA -0.143 4.333 4.480 -0.007 0.000 0.265 503 M C 2.190 178.079 176.300 -0.686 0.000 1.066 503 M CA 1.292 56.129 55.300 -0.772 0.000 1.127 503 M CB -1.396 30.791 32.600 -0.688 0.000 1.379 503 M HN 0.346 nan 8.290 nan 0.000 0.420 504 E N 0.595 120.606 120.200 -0.315 0.000 2.058 504 E HA -0.252 4.093 4.350 -0.007 0.000 0.194 504 E C 1.964 178.543 176.600 -0.034 0.000 0.997 504 E CA 1.636 57.980 56.400 -0.093 0.000 0.801 504 E CB 0.047 29.729 29.700 -0.031 0.000 0.746 504 E HN 0.576 nan 8.360 nan 0.000 0.450 505 E N -0.772 119.386 120.200 -0.070 0.000 2.047 505 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 505 E C 1.879 178.573 176.600 0.158 0.000 0.987 505 E CA 0.996 57.419 56.400 0.038 0.000 0.799 505 E CB -0.102 29.619 29.700 0.035 0.000 0.752 505 E HN 0.234 nan 8.360 nan 0.000 0.449 506 F N 0.273 120.140 119.950 -0.138 0.000 2.095 506 F HA -0.179 4.344 4.527 -0.007 0.000 0.298 506 F C 2.146 177.960 175.800 0.023 0.000 1.104 506 F CA 0.897 58.826 58.000 -0.119 0.000 1.232 506 F CB -1.077 37.760 39.000 -0.271 0.000 0.987 506 F HN 0.122 nan 8.300 nan 0.000 0.475 507 F N 0.403 120.446 119.950 0.154 0.000 2.216 507 F HA -0.150 4.373 4.527 -0.007 0.000 0.300 507 F C 2.410 178.228 175.800 0.029 0.000 1.085 507 F CA 0.861 58.891 58.000 0.051 0.000 1.326 507 F CB -1.258 37.745 39.000 0.005 0.000 1.027 507 F HN -0.029 nan 8.300 nan 0.000 0.497 508 R N -0.154 120.477 120.500 0.218 0.000 2.115 508 R HA -0.165 4.171 4.340 -0.007 0.000 0.230 508 R C 2.147 178.493 176.300 0.076 0.000 1.111 508 R CA 1.052 57.224 56.100 0.121 0.000 0.976 508 R CB -0.561 29.794 30.300 0.092 0.000 0.870 508 R HN 0.406 nan 8.270 nan 0.000 0.445 509 Q N 0.073 119.914 119.800 0.068 0.000 2.079 509 Q HA -0.112 4.224 4.340 -0.007 0.000 0.200 509 Q C 2.039 178.085 176.000 0.076 0.000 0.974 509 Q CA 1.629 57.423 55.803 -0.015 0.000 0.840 509 Q CB -0.159 28.546 28.738 -0.054 0.000 0.898 509 Q HN 0.415 nan 8.270 nan 0.000 0.430 510 G N 0.794 109.663 108.800 0.115 0.000 2.446 510 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.217 510 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.217 510 G C 0.922 175.875 174.900 0.089 0.000 1.168 510 G CA 1.130 46.297 45.100 0.112 0.000 0.771 510 G HN 0.373 nan 8.290 nan 0.000 0.551 511 D N 0.294 120.739 120.400 0.074 0.000 2.149 511 D HA -0.062 4.574 4.640 -0.007 0.000 0.198 511 D C 2.652 179.000 176.300 0.080 0.000 0.990 511 D CA 0.611 54.644 54.000 0.054 0.000 0.839 511 D CB -0.192 40.634 40.800 0.044 0.000 0.948 511 D HN 0.262 nan 8.370 nan 0.000 0.460 512 R N 0.449 121.010 120.500 0.103 0.000 2.090 512 R HA -0.029 4.307 4.340 -0.007 0.000 0.228 512 R C 2.117 178.549 176.300 0.220 0.000 1.110 512 R CA 0.708 56.900 56.100 0.154 0.000 0.973 512 R CB -0.098 30.289 30.300 0.145 0.000 0.869 512 R HN 0.344 nan 8.270 nan 0.000 0.440 513 E N 0.242 120.582 120.200 0.234 0.000 2.106 513 E HA -0.159 4.186 4.350 -0.007 0.000 0.192 513 E C 2.092 178.753 176.600 0.102 0.000 0.984 513 E CA 0.717 57.231 56.400 0.191 0.000 0.806 513 E CB -0.001 29.809 29.700 0.184 0.000 0.750 513 E HN 0.187 nan 8.360 nan 0.000 0.458 514 R N 1.349 121.901 120.500 0.087 0.000 2.075 514 R HA -0.163 4.173 4.340 -0.007 0.000 0.232 514 R C 2.248 178.581 176.300 0.054 0.000 1.126 514 R CA 1.739 57.876 56.100 0.062 0.000 0.963 514 R CB -0.052 30.280 30.300 0.055 0.000 0.858 514 R HN 0.243 nan 8.270 nan 0.000 0.435 515 E N -0.039 120.198 120.200 0.062 0.000 2.204 515 E HA -0.191 4.155 4.350 -0.007 0.000 0.194 515 E C 1.555 178.182 176.600 0.046 0.000 0.989 515 E CA 0.823 57.255 56.400 0.052 0.000 0.824 515 E CB -0.124 29.610 29.700 0.057 0.000 0.756 515 E HN 0.298 nan 8.360 nan 0.000 0.477 516 R N 0.128 120.660 120.500 0.052 0.000 2.313 516 R HA 0.096 4.432 4.340 -0.007 0.000 0.199 516 R C 1.088 177.393 176.300 0.008 0.000 0.958 516 R CA 0.474 56.591 56.100 0.027 0.000 1.047 516 R CB 0.196 30.508 30.300 0.020 0.000 0.955 516 R HN 0.423 nan 8.270 nan 0.000 0.481 517 G N 1.146 109.956 108.800 0.017 0.000 2.155 517 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.257 517 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.257 517 G C 0.212 175.112 174.900 0.001 0.000 0.983 517 G CA 0.345 45.450 45.100 0.008 0.000 0.676 517 G HN 0.201 nan 8.290 nan 0.000 0.528 518 M N 0.054 119.655 119.600 0.001 0.000 2.202 518 M HA 0.343 4.819 4.480 -0.007 0.000 0.316 518 M C 0.767 177.074 176.300 0.012 0.000 1.138 518 M CA -0.229 55.065 55.300 -0.010 0.000 1.151 518 M CB 0.616 33.199 32.600 -0.029 0.000 1.422 518 M HN 0.249 nan 8.290 nan 0.000 0.471 519 E N 1.820 122.024 120.200 0.007 0.000 2.290 519 E HA 0.186 4.532 4.350 -0.007 0.000 0.277 519 E C -1.047 175.574 176.600 0.034 0.000 1.035 519 E CA -0.315 56.096 56.400 0.018 0.000 0.873 519 E CB 0.532 30.238 29.700 0.010 0.000 1.029 519 E HN 0.454 nan 8.360 nan 0.000 0.419 520 I N 3.783 124.379 120.570 0.043 0.000 2.598 520 I HA -0.048 4.118 4.170 -0.007 0.000 0.284 520 I C 0.691 176.839 176.117 0.053 0.000 1.140 520 I CA 0.088 61.422 61.300 0.057 0.000 1.420 520 I CB 0.845 38.878 38.000 0.055 0.000 1.387 520 I HN 0.461 nan 8.210 nan 0.000 0.553 521 S N 7.624 123.358 115.700 0.057 0.000 2.579 521 S HA 0.153 4.619 4.470 -0.007 0.000 0.275 521 S C -2.127 172.499 174.600 0.043 0.000 1.345 521 S CA -0.851 57.373 58.200 0.041 0.000 1.031 521 S CB 0.358 63.571 63.200 0.022 0.000 0.892 521 S HN 0.409 nan 8.310 nan 0.000 0.529 522 P HA 0.023 nan 4.420 nan 0.000 0.262 522 P C 0.362 177.676 177.300 0.024 0.000 1.182 522 P CA 0.668 63.827 63.100 0.099 0.000 0.761 522 P CB 0.100 31.921 31.700 0.201 0.000 0.795 523 M N -0.124 119.483 119.600 0.011 0.000 2.908 523 M HA -0.219 4.256 4.480 -0.007 0.000 0.191 523 M C 0.029 176.395 176.300 0.111 0.000 0.619 523 M CA 0.740 56.033 55.300 -0.011 0.000 0.709 523 M CB -2.882 29.546 32.600 -0.287 0.000 2.554 523 M HN 0.368 nan 8.290 nan 0.000 0.356 524 C N -0.503 118.876 119.300 0.132 0.000 3.038 524 C HA 0.224 4.680 4.460 -0.007 0.000 0.279 524 C C 0.961 176.130 174.990 0.298 0.000 1.276 524 C CA -0.218 58.949 59.018 0.248 0.000 1.697 524 C CB -0.118 27.674 27.740 0.087 0.000 2.032 524 C HN 0.467 nan 8.230 nan 0.000 0.636 525 D N 1.681 122.183 120.400 0.171 0.000 2.347 525 D HA 0.110 4.745 4.640 -0.007 0.000 0.235 525 D C 1.346 177.454 176.300 -0.321 0.000 1.149 525 D CA -0.003 53.979 54.000 -0.029 0.000 0.850 525 D CB 0.780 41.583 40.800 0.006 0.000 1.061 525 D HN 0.464 nan 8.370 nan 0.000 0.487 526 K N 3.236 123.140 120.400 -0.827 0.000 2.283 526 K HA -0.140 4.175 4.320 -0.007 0.000 0.202 526 K C 0.558 176.763 176.600 -0.659 0.000 1.048 526 K CA 0.922 56.347 56.287 -1.437 0.000 0.948 526 K CB -0.033 31.640 32.500 -1.379 0.000 0.742 526 K HN 0.415 nan 8.250 nan 0.000 0.458 527 H N 0.352 119.249 119.070 -0.288 0.000 2.539 527 H HA 0.132 4.684 4.556 -0.007 0.000 0.267 527 H C -0.221 175.049 175.328 -0.097 0.000 0.982 527 H CA 0.295 56.250 56.048 -0.155 0.000 1.146 527 H CB 0.203 29.904 29.762 -0.102 0.000 1.382 527 H HN 0.298 nan 8.280 nan 0.000 0.577 528 N N 0.519 119.219 118.700 -0.001 0.000 2.824 528 N HA 0.390 5.126 4.740 -0.007 0.000 0.224 528 N C -1.658 173.878 175.510 0.044 0.000 1.418 528 N CA -0.056 53.011 53.050 0.029 0.000 0.743 528 N CB 0.525 39.037 38.487 0.042 0.000 1.395 528 N HN 0.177 nan 8.380 nan 0.000 0.548 529 A N 0.690 123.546 122.820 0.060 0.000 2.572 529 A HA 0.769 5.084 4.320 -0.007 0.000 0.295 529 A C -1.124 176.530 177.584 0.117 0.000 1.072 529 A CA -0.639 51.476 52.037 0.131 0.000 0.691 529 A CB 1.219 20.397 19.000 0.296 0.000 1.291 529 A HN 0.555 nan 8.150 nan 0.000 0.404 530 S N 0.980 116.744 115.700 0.108 0.000 2.539 530 S HA 0.418 4.883 4.470 -0.007 0.000 0.235 530 S C 0.515 175.160 174.600 0.074 0.000 1.326 530 S CA -0.324 57.927 58.200 0.085 0.000 1.183 530 S CB 0.415 63.656 63.200 0.067 0.000 1.073 530 S HN 0.797 nan 8.310 nan 0.000 0.480 531 V N 2.420 122.386 119.914 0.086 0.000 2.295 531 V HA -0.190 3.926 4.120 -0.007 0.000 0.246 531 V C 2.423 178.527 176.094 0.017 0.000 1.049 531 V CA 2.164 64.489 62.300 0.042 0.000 1.024 531 V CB -0.756 31.110 31.823 0.073 0.000 0.648 531 V HN 0.702 nan 8.190 nan 0.000 0.447 532 E N -0.046 120.210 120.200 0.093 0.000 2.072 532 E HA -0.144 4.202 4.350 -0.007 0.000 0.191 532 E C 2.277 178.927 176.600 0.084 0.000 0.985 532 E CA 0.944 57.438 56.400 0.157 0.000 0.801 532 E CB -0.233 29.576 29.700 0.182 0.000 0.750 532 E HN 0.493 nan 8.360 nan 0.000 0.452 533 K N 0.395 120.837 120.400 0.070 0.000 2.057 533 K HA -0.110 4.206 4.320 -0.007 0.000 0.207 533 K C 2.345 178.992 176.600 0.078 0.000 1.049 533 K CA 1.604 57.935 56.287 0.073 0.000 0.931 533 K CB -0.201 32.341 32.500 0.071 0.000 0.714 533 K HN 0.186 nan 8.250 nan 0.000 0.440 534 S N 0.729 116.461 115.700 0.054 0.000 2.428 534 S HA -0.083 4.383 4.470 -0.007 0.000 0.230 534 S C 1.900 176.556 174.600 0.094 0.000 1.014 534 S CA 0.504 58.745 58.200 0.067 0.000 0.957 534 S CB -0.006 63.196 63.200 0.004 0.000 0.784 534 S HN 0.159 nan 8.310 nan 0.000 0.499 535 Q N 1.296 121.093 119.800 -0.004 0.000 2.079 535 Q HA 0.047 4.383 4.340 -0.007 0.000 0.200 535 Q C 2.527 178.606 176.000 0.132 0.000 0.974 535 Q CA 1.302 57.112 55.803 0.013 0.000 0.840 535 Q CB -0.962 27.468 28.738 -0.512 0.000 0.898 535 Q HN 0.548 nan 8.270 nan 0.000 0.430 536 V N 0.450 120.420 119.914 0.093 0.000 2.295 536 V HA -0.208 3.908 4.120 -0.007 0.000 0.246 536 V C 2.334 178.500 176.094 0.119 0.000 1.049 536 V CA 1.972 64.340 62.300 0.113 0.000 1.024 536 V CB -1.323 30.562 31.823 0.102 0.000 0.648 536 V HN 0.438 nan 8.190 nan 0.000 0.447 537 G N -0.582 108.326 108.800 0.179 0.000 2.446 537 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.217 537 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.217 537 G C 1.550 176.655 174.900 0.341 0.000 1.168 537 G CA 1.124 46.398 45.100 0.290 0.000 0.771 537 G HN 0.455 nan 8.290 nan 0.000 0.551 538 F N 1.615 121.651 119.950 0.143 0.000 2.126 538 F HA -0.038 4.485 4.527 -0.007 0.000 0.299 538 F C 2.429 178.273 175.800 0.073 0.000 1.096 538 F CA 0.992 59.061 58.000 0.114 0.000 1.255 538 F CB -0.357 38.712 39.000 0.115 0.000 0.997 538 F HN 0.141 nan 8.300 nan 0.000 0.479 539 I N -0.135 120.404 120.570 -0.052 0.000 2.286 539 I HA -0.251 3.915 4.170 -0.007 0.000 0.245 539 I C 2.009 178.074 176.117 -0.087 0.000 1.104 539 I CA 1.389 62.599 61.300 -0.151 0.000 1.397 539 I CB -0.552 37.437 38.000 -0.018 0.000 1.072 539 I HN 0.012 nan 8.210 nan 0.000 0.417 540 D N 0.191 120.531 120.400 -0.101 0.000 2.117 540 D HA -0.169 4.467 4.640 -0.007 0.000 0.198 540 D C 1.875 177.995 176.300 -0.300 0.000 0.982 540 D CA 1.716 55.557 54.000 -0.265 0.000 0.828 540 D CB -0.197 40.334 40.800 -0.447 0.000 0.967 540 D HN 0.403 nan 8.370 nan 0.000 0.464 541 Y N -0.880 119.432 120.300 0.019 0.000 2.478 541 Y HA 0.295 4.841 4.550 -0.007 0.000 0.261 541 Y C 1.868 177.757 175.900 -0.019 0.000 1.127 541 Y CA 0.029 58.142 58.100 0.022 0.000 1.288 541 Y CB 0.723 39.211 38.460 0.046 0.000 1.084 541 Y HN -0.103 nan 8.280 nan 0.000 0.530 542 I N -3.116 117.457 120.570 0.006 0.000 3.859 542 I HA -0.068 4.098 4.170 -0.007 0.000 0.266 542 I C 1.576 177.621 176.117 -0.120 0.000 1.132 542 I CA 0.216 61.426 61.300 -0.150 0.000 1.361 542 I CB 0.087 37.749 38.000 -0.563 0.000 1.690 542 I HN -0.276 nan 8.210 nan 0.000 0.424 543 V N 1.092 120.831 119.914 -0.292 0.000 2.323 543 V HA -0.252 3.864 4.120 -0.007 0.000 0.244 543 V C 2.398 178.550 176.094 0.097 0.000 1.041 543 V CA 2.080 64.284 62.300 -0.161 0.000 1.025 543 V CB -0.829 30.741 31.823 -0.422 0.000 0.656 543 V HN 0.476 nan 8.190 nan 0.000 0.451 544 H N 0.742 119.800 119.070 -0.020 0.000 2.357 544 H HA -0.082 4.470 4.556 -0.007 0.000 0.301 544 H C -0.047 175.332 175.328 0.084 0.000 1.082 544 H CA 2.076 58.151 56.048 0.045 0.000 1.342 544 H CB -0.881 28.873 29.762 -0.014 0.000 1.389 544 H HN 0.330 nan 8.280 nan 0.000 0.511 545 P HA -0.157 nan 4.420 nan 0.000 0.215 545 P C 1.972 179.313 177.300 0.069 0.000 1.157 545 P CA 0.848 64.023 63.100 0.126 0.000 0.868 545 P CB -0.200 31.582 31.700 0.137 0.000 0.788 546 L N -1.574 119.695 121.223 0.076 0.000 2.012 546 L HA -0.089 4.247 4.340 -0.007 0.000 0.210 546 L C 2.071 178.895 176.870 -0.077 0.000 1.073 546 L CA 1.796 56.629 54.840 -0.011 0.000 0.748 546 L CB -1.538 40.519 42.059 -0.003 0.000 0.891 546 L HN -0.040 nan 8.230 nan 0.000 0.431 547 W N 0.095 121.366 121.300 -0.049 0.000 2.476 547 W HA -0.049 4.607 4.660 -0.007 0.000 0.281 547 W C 2.648 179.130 176.519 -0.061 0.000 1.230 547 W CA 1.145 58.457 57.345 -0.055 0.000 1.287 547 W CB -0.007 29.369 29.460 -0.141 0.000 1.108 547 W HN 0.290 nan 8.180 nan 0.000 0.567 548 E N -0.323 119.893 120.200 0.026 0.000 2.106 548 E HA -0.179 4.166 4.350 -0.007 0.000 0.192 548 E C 1.765 178.385 176.600 0.033 0.000 0.984 548 E CA 1.836 58.215 56.400 -0.034 0.000 0.806 548 E CB -0.027 29.609 29.700 -0.106 0.000 0.750 548 E HN 0.108 nan 8.360 nan 0.000 0.458 549 T N 0.538 115.118 114.554 0.043 0.000 2.857 549 T HA -0.150 4.196 4.350 -0.007 0.000 0.266 549 T C 1.272 176.004 174.700 0.053 0.000 1.048 549 T CA 0.878 62.996 62.100 0.031 0.000 1.139 549 T CB -0.411 68.470 68.868 0.022 0.000 0.874 549 T HN 0.420 nan 8.240 nan 0.000 0.455 550 W N 2.201 123.442 121.300 -0.099 0.000 2.358 550 W HA -0.091 4.565 4.660 -0.007 0.000 0.303 550 W C 2.479 178.991 176.519 -0.013 0.000 1.208 550 W CA 1.147 58.430 57.345 -0.104 0.000 1.274 550 W CB -0.449 28.855 29.460 -0.261 0.000 1.138 550 W HN 0.308 nan 8.180 nan 0.000 0.515 551 A N 0.933 123.851 122.820 0.163 0.000 1.908 551 A HA -0.273 4.043 4.320 -0.007 0.000 0.218 551 A C 1.626 179.208 177.584 -0.003 0.000 1.181 551 A CA 2.332 54.420 52.037 0.085 0.000 0.627 551 A CB -1.114 17.954 19.000 0.114 0.000 0.818 551 A HN 0.252 nan 8.150 nan 0.000 0.445 552 D N -0.596 119.787 120.400 -0.028 0.000 2.117 552 D HA -0.124 4.512 4.640 -0.007 0.000 0.197 552 D C 1.800 178.036 176.300 -0.107 0.000 0.987 552 D CA 1.208 55.170 54.000 -0.064 0.000 0.829 552 D CB -0.439 40.318 40.800 -0.073 0.000 0.961 552 D HN 0.329 nan 8.370 nan 0.000 0.460 553 L N 0.568 121.669 121.223 -0.203 0.000 2.083 553 L HA -0.099 4.237 4.340 -0.007 0.000 0.209 553 L C 1.649 178.323 176.870 -0.327 0.000 1.083 553 L CA 1.337 56.003 54.840 -0.290 0.000 0.752 553 L CB -0.122 41.679 42.059 -0.430 0.000 0.899 553 L HN 0.089 nan 8.230 nan 0.000 0.433 554 V N -3.211 116.463 119.914 -0.401 0.000 3.043 554 V HA 0.214 4.330 4.120 -0.007 0.000 0.357 554 V C 0.909 176.917 176.094 -0.145 0.000 1.372 554 V CA -0.721 61.389 62.300 -0.316 0.000 1.214 554 V CB -1.445 30.108 31.823 -0.450 0.000 1.224 554 V HN 0.386 nan 8.190 nan 0.000 0.507 555 H N 3.972 122.942 119.070 -0.167 0.000 3.115 555 H HA 0.119 4.671 4.556 -0.007 0.000 0.324 555 H C -1.909 173.369 175.328 -0.084 0.000 1.007 555 H CA 0.101 56.087 56.048 -0.104 0.000 1.385 555 H CB 1.850 31.561 29.762 -0.085 0.000 1.351 555 H HN 0.386 nan 8.280 nan 0.000 0.592 556 P HA 0.143 nan 4.420 nan 0.000 0.274 556 P C -0.038 177.123 177.300 -0.231 0.000 1.673 556 P CA -0.290 62.442 63.100 -0.614 0.000 1.193 556 P CB 0.427 31.647 31.700 -0.800 0.000 1.571 557 D N 1.578 121.885 120.400 -0.155 0.000 2.117 557 D HA -0.099 4.537 4.640 -0.007 0.000 0.197 557 D C 1.523 177.782 176.300 -0.070 0.000 0.987 557 D CA 1.391 55.335 54.000 -0.094 0.000 0.829 557 D CB -0.414 40.348 40.800 -0.062 0.000 0.961 557 D HN 0.224 nan 8.370 nan 0.000 0.460 558 A N 0.316 123.114 122.820 -0.036 0.000 2.532 558 A HA 0.111 4.427 4.320 -0.007 0.000 0.273 558 A C 1.634 179.183 177.584 -0.059 0.000 1.342 558 A CA -0.101 51.917 52.037 -0.030 0.000 0.929 558 A CB 0.070 19.161 19.000 0.152 0.000 1.051 558 A HN -0.052 nan 8.150 nan 0.000 0.521 559 Q N 0.458 120.222 119.800 -0.059 0.000 2.123 559 Q HA -0.114 4.222 4.340 -0.007 0.000 0.199 559 Q C 0.958 176.915 176.000 -0.071 0.000 0.966 559 Q CA 1.947 57.725 55.803 -0.042 0.000 0.845 559 Q CB -0.015 28.707 28.738 -0.026 0.000 0.907 559 Q HN 0.598 nan 8.270 nan 0.000 0.439 560 D N -0.247 120.095 120.400 -0.097 0.000 2.144 560 D HA -0.118 4.518 4.640 -0.007 0.000 0.200 560 D C 1.753 177.956 176.300 -0.162 0.000 0.978 560 D CA 0.967 54.907 54.000 -0.100 0.000 0.833 560 D CB -0.082 40.667 40.800 -0.086 0.000 0.961 560 D HN 0.350 nan 8.370 nan 0.000 0.470 561 I N 0.290 120.686 120.570 -0.290 0.000 2.226 561 I HA -0.241 3.925 4.170 -0.007 0.000 0.245 561 I C 2.303 178.212 176.117 -0.346 0.000 1.100 561 I CA 0.556 61.571 61.300 -0.475 0.000 1.374 561 I CB -0.076 37.418 38.000 -0.842 0.000 1.057 561 I HN -0.005 nan 8.210 nan 0.000 0.413 562 L N 0.637 121.725 121.223 -0.225 0.000 2.141 562 L HA -0.199 4.136 4.340 -0.007 0.000 0.209 562 L C 1.857 178.694 176.870 -0.056 0.000 1.094 562 L CA 1.896 56.655 54.840 -0.136 0.000 0.763 562 L CB -0.641 41.380 42.059 -0.063 0.000 0.908 562 L HN 0.165 nan 8.230 nan 0.000 0.437 563 D N -1.397 118.974 120.400 -0.048 0.000 2.144 563 D HA -0.128 4.508 4.640 -0.007 0.000 0.200 563 D C 2.028 178.325 176.300 -0.005 0.000 0.978 563 D CA 1.654 55.649 54.000 -0.008 0.000 0.833 563 D CB -0.138 40.657 40.800 -0.009 0.000 0.961 563 D HN 0.330 nan 8.370 nan 0.000 0.470 564 T N 1.088 115.619 114.554 -0.038 0.000 2.904 564 T HA -0.087 4.258 4.350 -0.007 0.000 0.267 564 T C 1.891 176.585 174.700 -0.010 0.000 1.059 564 T CA 0.268 62.358 62.100 -0.017 0.000 1.137 564 T CB -0.153 68.702 68.868 -0.021 0.000 0.879 564 T HN 0.027 nan 8.240 nan 0.000 0.467 565 L N 1.584 122.770 121.223 -0.061 0.000 2.017 565 L HA -0.022 4.314 4.340 -0.007 0.000 0.208 565 L C 2.267 179.179 176.870 0.069 0.000 1.073 565 L CA 1.806 56.620 54.840 -0.043 0.000 0.745 565 L CB -0.604 41.389 42.059 -0.110 0.000 0.894 565 L HN 0.217 nan 8.230 nan 0.000 0.432 566 E N -0.756 119.497 120.200 0.089 0.000 2.110 566 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 566 E C 1.815 178.477 176.600 0.103 0.000 0.988 566 E CA 1.125 57.584 56.400 0.098 0.000 0.804 566 E CB -0.136 29.619 29.700 0.092 0.000 0.745 566 E HN 0.530 nan 8.360 nan 0.000 0.458 567 D N 0.698 121.156 120.400 0.096 0.000 2.092 567 D HA -0.136 4.499 4.640 -0.007 0.000 0.193 567 D C 1.700 178.119 176.300 0.197 0.000 0.994 567 D CA 0.934 55.005 54.000 0.119 0.000 0.828 567 D CB -0.265 40.583 40.800 0.081 0.000 0.963 567 D HN 0.077 nan 8.370 nan 0.000 0.450 568 N N 0.753 119.584 118.700 0.220 0.000 2.223 568 N HA -0.139 4.597 4.740 -0.007 0.000 0.185 568 N C 1.792 177.594 175.510 0.488 0.000 1.016 568 N CA 0.343 53.627 53.050 0.389 0.000 0.863 568 N CB -0.242 38.516 38.487 0.452 0.000 0.983 568 N HN 0.169 nan 8.380 nan 0.000 0.429 569 R N 1.564 122.258 120.500 0.323 0.000 2.080 569 R HA -0.103 4.233 4.340 -0.007 0.000 0.236 569 R C 1.229 177.681 176.300 0.253 0.000 1.137 569 R CA 1.310 57.571 56.100 0.268 0.000 0.943 569 R CB -0.130 30.251 30.300 0.134 0.000 0.846 569 R HN 0.198 nan 8.270 nan 0.000 0.431 570 E N -0.838 119.484 120.200 0.203 0.000 2.204 570 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 570 E C 1.630 178.337 176.600 0.179 0.000 0.989 570 E CA 0.698 57.190 56.400 0.153 0.000 0.824 570 E CB -0.449 29.320 29.700 0.114 0.000 0.756 570 E HN 0.432 nan 8.360 nan 0.000 0.477 571 W N 0.596 121.940 121.300 0.074 0.000 2.355 571 W HA -0.229 4.427 4.660 -0.007 0.000 0.309 571 W C 1.934 178.444 176.519 -0.015 0.000 1.206 571 W CA 1.434 58.782 57.345 0.006 0.000 1.284 571 W CB -0.567 28.873 29.460 -0.033 0.000 1.145 571 W HN 0.036 nan 8.180 nan 0.000 0.502 572 Y N 0.575 120.997 120.300 0.204 0.000 2.242 572 Y HA -0.263 4.283 4.550 -0.007 0.000 0.291 572 Y C 2.680 178.532 175.900 -0.080 0.000 1.137 572 Y CA 2.276 60.387 58.100 0.019 0.000 1.181 572 Y CB -1.089 37.476 38.460 0.176 0.000 0.989 572 Y HN 0.082 nan 8.280 nan 0.000 0.527 573 Q N 0.435 120.315 119.800 0.134 0.000 2.061 573 Q HA -0.185 4.151 4.340 -0.007 0.000 0.204 573 Q C 2.233 178.208 176.000 -0.041 0.000 0.984 573 Q CA 2.453 58.287 55.803 0.052 0.000 0.846 573 Q CB -0.486 28.285 28.738 0.056 0.000 0.902 573 Q HN 0.392 nan 8.270 nan 0.000 0.421 574 S N -1.902 113.732 115.700 -0.111 0.000 2.555 574 S HA -0.035 4.431 4.470 -0.007 0.000 0.230 574 S C 1.364 175.806 174.600 -0.263 0.000 0.978 574 S CA 0.940 59.040 58.200 -0.167 0.000 0.934 574 S CB -0.260 62.838 63.200 -0.170 0.000 0.766 574 S HN 0.413 nan 8.310 nan 0.000 0.533 575 T N 1.834 116.177 114.554 -0.352 0.000 3.107 575 T HA 0.388 4.734 4.350 -0.007 0.000 0.249 575 T C 0.772 175.362 174.700 -0.182 0.000 1.096 575 T CA -0.199 61.669 62.100 -0.386 0.000 1.012 575 T CB -0.248 68.222 68.868 -0.664 0.000 0.977 575 T HN 0.388 nan 8.240 nan 0.000 0.527 594 N N -0.052 118.673 118.700 0.040 0.000 2.456 594 N HA 0.142 4.878 4.740 -0.007 0.000 0.288 594 N C 1.078 176.627 175.510 0.065 0.000 1.059 594 N CA -0.458 52.623 53.050 0.052 0.000 0.946 594 N CB 1.492 40.012 38.487 0.055 0.000 1.150 594 N HN 0.585 nan 8.380 nan 0.000 0.479 595 Q N 1.424 121.267 119.800 0.072 0.000 2.291 595 Q HA -0.103 4.233 4.340 -0.007 0.000 0.206 595 Q C 1.723 177.798 176.000 0.126 0.000 0.976 595 Q CA 1.097 56.953 55.803 0.089 0.000 0.875 595 Q CB 0.263 29.047 28.738 0.076 0.000 0.927 595 Q HN 0.576 nan 8.270 nan 0.000 0.450 596 V N 0.549 120.534 119.914 0.119 0.000 2.270 596 V HA -0.254 3.862 4.120 -0.007 0.000 0.245 596 V C 2.276 178.484 176.094 0.190 0.000 1.043 596 V CA 2.084 64.481 62.300 0.163 0.000 1.014 596 V CB -0.684 31.228 31.823 0.149 0.000 0.645 596 V HN 0.415 nan 8.190 nan 0.000 0.447 597 S N -0.392 115.369 115.700 0.102 0.000 2.402 597 S HA -0.200 4.266 4.470 -0.007 0.000 0.229 597 S C 1.811 176.455 174.600 0.072 0.000 1.021 597 S CA 1.339 59.563 58.200 0.041 0.000 0.974 597 S CB -0.430 62.753 63.200 -0.028 0.000 0.800 597 S HN 0.669 nan 8.310 nan 0.000 0.484 598 E N 0.469 120.725 120.200 0.094 0.000 2.077 598 E HA -0.103 4.243 4.350 -0.007 0.000 0.193 598 E C 1.690 178.361 176.600 0.118 0.000 0.989 598 E CA 1.204 57.656 56.400 0.087 0.000 0.800 598 E CB -0.229 29.521 29.700 0.083 0.000 0.746 598 E HN 0.653 nan 8.360 nan 0.000 0.452 599 F N 1.280 121.250 119.950 0.033 0.000 2.084 599 F HA -0.180 4.343 4.527 -0.007 0.000 0.296 599 F C 2.093 177.960 175.800 0.112 0.000 1.111 599 F CA 1.296 59.316 58.000 0.034 0.000 1.224 599 F CB -0.077 38.951 39.000 0.046 0.000 0.991 599 F HN -0.092 nan 8.300 nan 0.000 0.471 600 I N -0.505 120.216 120.570 0.251 0.000 2.127 600 I HA -0.377 3.789 4.170 -0.007 0.000 0.241 600 I C 2.748 178.958 176.117 0.154 0.000 1.075 600 I CA 1.682 63.164 61.300 0.303 0.000 1.334 600 I CB -0.887 37.255 38.000 0.236 0.000 1.040 600 I HN 0.245 nan 8.210 nan 0.000 0.405 601 S N 1.094 116.833 115.700 0.065 0.000 2.365 601 S HA -0.217 4.249 4.470 -0.007 0.000 0.225 601 S C 1.772 176.356 174.600 -0.028 0.000 1.039 601 S CA 2.058 60.272 58.200 0.024 0.000 1.033 601 S CB -0.274 62.933 63.200 0.012 0.000 0.887 601 S HN 0.415 nan 8.310 nan 0.000 0.447 602 N N -0.046 118.598 118.700 -0.092 0.000 2.416 602 N HA 0.074 4.809 4.740 -0.007 0.000 0.177 602 N C 1.492 176.842 175.510 -0.268 0.000 1.036 602 N CA 1.208 54.171 53.050 -0.145 0.000 0.901 602 N CB -0.431 37.981 38.487 -0.126 0.000 0.976 602 N HN 0.452 nan 8.380 nan 0.000 0.444 603 T N -0.987 113.294 114.554 -0.454 0.000 3.021 603 T HA 0.181 4.527 4.350 -0.007 0.000 0.245 603 T C 1.041 175.347 174.700 -0.656 0.000 1.028 603 T CA 0.457 62.098 62.100 -0.765 0.000 1.139 603 T CB 0.001 67.946 68.868 -1.539 0.000 0.884 603 T HN 0.108 nan 8.240 nan 0.000 0.457 604 F N 0.792 120.654 119.950 -0.147 0.000 2.678 604 F HA 0.470 4.993 4.527 -0.006 0.000 0.305 604 F C 0.457 176.286 175.800 0.049 0.000 1.090 604 F CA -0.349 57.641 58.000 -0.017 0.000 1.272 604 F CB 0.122 39.102 39.000 -0.033 0.000 1.060 604 F HN -0.050 nan 8.300 nan 0.000 0.576 605 L N -0.204 121.099 121.223 0.132 0.000 2.352 605 L HA 0.376 4.712 4.340 -0.007 0.000 0.269 605 L C 0.027 176.919 176.870 0.036 0.000 1.034 605 L CA -0.868 54.028 54.840 0.093 0.000 0.806 605 L CB 1.001 43.101 42.059 0.067 0.000 1.244 605 L HN -0.074 nan 8.230 nan 0.000 0.447 606 D N 0.000 120.420 120.400 0.034 0.000 6.856 606 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 606 D CA 0.000 54.007 54.000 0.012 0.000 0.868 606 D CB 0.000 40.808 40.800 0.014 0.000 0.688 606 D HN 0.000 nan 8.370 nan 0.000 0.683