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 2pjl_1_A DATA FIRST_RESID 282 DATA SEQUENCE LEVLFQGPVN ALVSHLLVVE PEKLYAMXXX XXXXXXLPAV ATLSDLFDRE DATA SEQUENCE IVVTISWAKS IPGFSSLSLS DQMSVLQSVW MEVLVLGVAQ RSLPLQDELA DATA SEQUENCE FAEDLVLDEE GARAAGLGEL GAALLQLVRR LQALRLEREE YVLLKALALA DATA SEQUENCE NSDSVHIEDA EAVEQLREAL HEALLEYEAG XXXXXXXXXR RRAGRLLLTL DATA SEQUENCE PLLRQTAGKV LAHFYGVKLE GKVPMHKLFL EMLEAM 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 282 L HA 0.000 nan 4.340 nan 0.000 0.249 282 L C 0.000 176.741 176.870 -0.214 0.000 1.165 282 L CA 0.000 54.730 54.840 -0.183 0.000 0.813 282 L CB 0.000 41.927 42.059 -0.221 0.000 0.961 283 E N 0.500 120.649 120.200 -0.084 0.000 2.482 283 E HA -0.037 4.291 4.350 -0.036 0.000 0.196 283 E C 1.932 178.536 176.600 0.006 0.000 1.047 283 E CA 0.435 56.845 56.400 0.017 0.000 0.869 283 E CB 0.547 30.336 29.700 0.149 0.000 0.836 283 E HN 0.265 nan 8.360 nan 0.000 0.520 284 V N 0.887 120.768 119.914 -0.056 0.000 2.867 284 V HA -0.192 3.906 4.120 -0.036 0.000 0.260 284 V C 1.592 177.635 176.094 -0.084 0.000 1.099 284 V CA 1.315 63.586 62.300 -0.048 0.000 1.122 284 V CB -0.152 31.637 31.823 -0.057 0.000 0.708 284 V HN 0.317 nan 8.190 nan 0.000 0.490 285 L N -1.723 119.382 121.223 -0.198 0.000 2.492 285 L HA 0.045 4.363 4.340 -0.036 0.000 0.223 285 L C 1.957 178.695 176.870 -0.220 0.000 1.132 285 L CA 1.030 55.709 54.840 -0.267 0.000 0.850 285 L CB -0.357 41.433 42.059 -0.447 0.000 0.966 285 L HN 0.300 nan 8.230 nan 0.000 0.454 286 F N -0.386 119.543 119.950 -0.034 0.000 2.569 286 F HA -0.044 4.461 4.527 -0.037 0.000 0.295 286 F C 2.234 178.027 175.800 -0.011 0.000 1.115 286 F CA 0.247 58.238 58.000 -0.016 0.000 1.450 286 F CB 0.254 39.246 39.000 -0.013 0.000 1.107 286 F HN 0.071 nan 8.300 nan 0.000 0.563 287 Q N 0.007 119.898 119.800 0.151 0.000 2.408 287 Q HA 0.158 4.476 4.340 -0.036 0.000 0.205 287 Q C 1.306 177.337 176.000 0.051 0.000 0.919 287 Q CA 0.217 56.072 55.803 0.086 0.000 0.932 287 Q CB 0.386 29.159 28.738 0.059 0.000 1.058 287 Q HN 0.315 nan 8.270 nan 0.000 0.517 288 G N 1.580 110.403 108.800 0.038 0.000 2.583 288 G HA2 0.419 4.357 3.960 -0.036 0.000 0.280 288 G HA3 0.419 4.357 3.960 -0.036 0.000 0.280 288 G C -2.356 172.563 174.900 0.032 0.000 1.376 288 G CA -1.007 44.106 45.100 0.021 0.000 1.043 288 G HN -0.035 nan 8.290 nan 0.000 0.538 289 P HA 0.161 nan 4.420 nan 0.000 0.278 289 P C 0.948 178.276 177.300 0.046 0.000 1.238 289 P CA -0.511 62.609 63.100 0.033 0.000 0.794 289 P CB 1.917 33.631 31.700 0.024 0.000 0.955 290 V N 3.222 123.177 119.914 0.069 0.000 2.568 290 V HA -0.290 3.809 4.120 -0.036 0.000 0.253 290 V C 1.975 178.136 176.094 0.111 0.000 1.072 290 V CA 2.174 64.537 62.300 0.105 0.000 1.084 290 V CB -1.205 30.710 31.823 0.154 0.000 0.676 290 V HN 0.540 nan 8.190 nan 0.000 0.469 291 N N -0.019 118.739 118.700 0.096 0.000 2.094 291 N HA -0.183 4.536 4.740 -0.036 0.000 0.191 291 N C 1.877 177.429 175.510 0.070 0.000 1.023 291 N CA 1.377 54.485 53.050 0.097 0.000 0.857 291 N CB -0.328 38.199 38.487 0.067 0.000 1.013 291 N HN 0.590 nan 8.380 nan 0.000 0.426 292 A N 0.827 123.671 122.820 0.041 0.000 1.968 292 A HA -0.042 4.257 4.320 -0.036 0.000 0.217 292 A C 2.075 179.669 177.584 0.015 0.000 1.169 292 A CA 0.657 52.706 52.037 0.020 0.000 0.638 292 A CB -0.442 18.553 19.000 -0.009 0.000 0.812 292 A HN 0.287 nan 8.150 nan 0.000 0.446 293 L N -0.211 121.012 121.223 0.000 0.000 2.044 293 L HA -0.112 4.206 4.340 -0.036 0.000 0.205 293 L C 2.444 179.338 176.870 0.042 0.000 1.075 293 L CA 1.450 56.276 54.840 -0.023 0.000 0.747 293 L CB -0.318 41.707 42.059 -0.056 0.000 0.903 293 L HN 0.264 nan 8.230 nan 0.000 0.435 294 V N 0.053 119.997 119.914 0.050 0.000 2.287 294 V HA -0.292 3.807 4.120 -0.036 0.000 0.248 294 V C 2.829 178.944 176.094 0.034 0.000 1.053 294 V CA 2.015 64.330 62.300 0.026 0.000 1.027 294 V CB -0.777 31.074 31.823 0.046 0.000 0.646 294 V HN 0.688 nan 8.190 nan 0.000 0.447 295 S N -0.315 115.422 115.700 0.061 0.000 2.423 295 S HA -0.274 4.174 4.470 -0.036 0.000 0.231 295 S C 1.966 176.598 174.600 0.055 0.000 1.014 295 S CA 1.691 59.924 58.200 0.055 0.000 0.965 295 S CB -0.645 62.590 63.200 0.059 0.000 0.785 295 S HN 0.803 nan 8.310 nan 0.000 0.495 296 H N 1.370 120.425 119.070 -0.026 0.000 2.389 296 H HA 0.197 4.731 4.556 -0.036 0.000 0.299 296 H C 1.820 177.125 175.328 -0.040 0.000 1.081 296 H CA 1.764 57.786 56.048 -0.043 0.000 1.345 296 H CB -0.369 29.346 29.762 -0.080 0.000 1.393 296 H HN 0.374 nan 8.280 nan 0.000 0.520 297 L N -0.198 120.985 121.223 -0.066 0.000 2.093 297 L HA -0.127 4.191 4.340 -0.036 0.000 0.208 297 L C 2.381 179.222 176.870 -0.047 0.000 1.085 297 L CA 0.865 55.653 54.840 -0.086 0.000 0.755 297 L CB -0.357 41.687 42.059 -0.025 0.000 0.904 297 L HN 0.320 nan 8.230 nan 0.000 0.435 298 L N -0.959 120.250 121.223 -0.023 0.000 2.201 298 L HA -0.162 4.156 4.340 -0.036 0.000 0.212 298 L C 2.368 179.235 176.870 -0.005 0.000 1.105 298 L CA 0.588 55.433 54.840 0.009 0.000 0.775 298 L CB -0.258 41.815 42.059 0.023 0.000 0.913 298 L HN 0.073 nan 8.230 nan 0.000 0.440 299 V N -0.559 119.322 119.914 -0.056 0.000 2.649 299 V HA -0.124 3.975 4.120 -0.036 0.000 0.248 299 V C 1.996 178.041 176.094 -0.082 0.000 1.054 299 V CA 1.323 63.586 62.300 -0.062 0.000 1.073 299 V CB 0.506 32.290 31.823 -0.065 0.000 0.699 299 V HN 0.444 nan 8.190 nan 0.000 0.463 300 V N -2.562 117.262 119.914 -0.149 0.000 3.633 300 V HA 0.261 4.359 4.120 -0.036 0.000 0.283 300 V C 0.752 176.927 176.094 0.136 0.000 1.305 300 V CA -0.169 62.080 62.300 -0.085 0.000 1.153 300 V CB -0.480 31.182 31.823 -0.268 0.000 0.950 300 V HN 0.326 nan 8.190 nan 0.000 0.432 301 E N 2.757 123.028 120.200 0.119 0.000 2.465 301 E HA 0.187 4.515 4.350 -0.036 0.000 0.260 301 E C -2.141 174.511 176.600 0.086 0.000 0.980 301 E CA -1.144 55.331 56.400 0.125 0.000 0.927 301 E CB 0.600 30.351 29.700 0.084 0.000 0.934 301 E HN 0.414 nan 8.360 nan 0.000 0.459 302 P HA -0.035 nan 4.420 nan 0.000 0.267 302 P C -0.172 177.144 177.300 0.026 0.000 1.200 302 P CA 0.292 63.412 63.100 0.033 0.000 0.772 302 P CB 0.478 32.164 31.700 -0.023 0.000 0.855 303 E N 2.490 122.712 120.200 0.036 0.000 2.415 303 E HA -0.011 4.318 4.350 -0.036 0.000 0.263 303 E C 0.136 176.759 176.600 0.038 0.000 0.995 303 E CA -0.130 56.294 56.400 0.041 0.000 0.915 303 E CB 0.439 30.169 29.700 0.050 0.000 0.951 303 E HN 0.233 nan 8.360 nan 0.000 0.449 304 K N 2.406 122.827 120.400 0.035 0.000 2.530 304 K HA -0.039 4.259 4.320 -0.036 0.000 0.280 304 K C -0.225 176.396 176.600 0.034 0.000 1.004 304 K CA 0.196 56.484 56.287 0.002 0.000 1.071 304 K CB 0.104 32.596 32.500 -0.013 0.000 0.876 304 K HN 0.215 nan 8.250 nan 0.000 0.487 305 L N 4.186 125.387 121.223 -0.036 0.000 2.307 305 L HA 0.331 4.649 4.340 -0.036 0.000 0.284 305 L C -0.630 176.202 176.870 -0.063 0.000 1.023 305 L CA -0.588 54.267 54.840 0.025 0.000 0.810 305 L CB 0.624 42.700 42.059 0.027 0.000 1.231 305 L HN 0.396 nan 8.230 nan 0.000 0.423 306 Y N 1.190 121.505 120.300 0.026 0.000 2.420 306 Y HA 0.547 5.075 4.550 -0.036 0.000 0.334 306 Y C 0.860 176.781 175.900 0.035 0.000 1.094 306 Y CA -0.247 57.870 58.100 0.028 0.000 1.126 306 Y CB 1.900 40.372 38.460 0.020 0.000 1.217 306 Y HN 0.690 nan 8.280 nan 0.000 0.462 307 A N 1.956 124.881 122.820 0.175 0.000 1.924 307 A HA 0.287 4.586 4.320 -0.036 0.000 0.211 307 A C 0.385 178.036 177.584 0.113 0.000 1.198 307 A CA 0.526 52.635 52.037 0.120 0.000 0.657 307 A CB -0.326 18.726 19.000 0.086 0.000 0.852 307 A HN 0.907 nan 8.150 nan 0.000 0.454 319 P HA 0.502 nan 4.420 nan 0.000 0.275 319 P C -0.437 176.870 177.300 0.011 0.000 1.228 319 P CA 0.189 63.299 63.100 0.017 0.000 0.786 319 P CB 0.895 32.609 31.700 0.024 0.000 0.927 320 A N 1.576 124.405 122.820 0.015 0.000 2.425 320 A HA 0.122 4.420 4.320 -0.036 0.000 0.242 320 A C 1.515 179.110 177.584 0.019 0.000 1.077 320 A CA -0.427 51.618 52.037 0.014 0.000 0.781 320 A CB -0.009 19.001 19.000 0.016 0.000 1.020 320 A HN 0.416 nan 8.150 nan 0.000 0.494 321 V N 1.980 121.905 119.914 0.018 0.000 2.343 321 V HA -0.296 3.802 4.120 -0.036 0.000 0.247 321 V C 2.982 179.101 176.094 0.042 0.000 1.051 321 V CA 2.572 64.889 62.300 0.028 0.000 1.036 321 V CB -1.524 30.314 31.823 0.026 0.000 0.654 321 V HN 1.027 nan 8.190 nan 0.000 0.451 322 A N 0.951 123.793 122.820 0.035 0.000 1.903 322 A HA -0.328 3.971 4.320 -0.036 0.000 0.219 322 A C 2.498 180.109 177.584 0.045 0.000 1.191 322 A CA 3.092 55.152 52.037 0.038 0.000 0.638 322 A CB -1.109 17.907 19.000 0.028 0.000 0.823 322 A HN 0.674 nan 8.150 nan 0.000 0.451 323 T N -2.211 112.368 114.554 0.042 0.000 2.985 323 T HA 0.102 4.430 4.350 -0.036 0.000 0.266 323 T C 1.747 176.482 174.700 0.058 0.000 1.076 323 T CA 1.153 63.281 62.100 0.047 0.000 1.135 323 T CB -0.436 68.457 68.868 0.041 0.000 0.890 323 T HN 0.316 nan 8.240 nan 0.000 0.480 324 L N 1.189 122.445 121.223 0.054 0.000 2.109 324 L HA 0.062 4.380 4.340 -0.036 0.000 0.207 324 L C 3.161 180.092 176.870 0.102 0.000 1.086 324 L CA 1.027 55.903 54.840 0.060 0.000 0.760 324 L CB -0.780 41.297 42.059 0.030 0.000 0.910 324 L HN 0.316 nan 8.230 nan 0.000 0.437 325 S N 0.210 115.975 115.700 0.109 0.000 2.359 325 S HA -0.243 4.206 4.470 -0.036 0.000 0.224 325 S C 1.653 176.336 174.600 0.138 0.000 1.035 325 S CA 1.918 60.209 58.200 0.151 0.000 1.018 325 S CB -0.217 63.051 63.200 0.114 0.000 0.876 325 S HN 0.392 nan 8.310 nan 0.000 0.448 326 D N 0.585 121.040 120.400 0.091 0.000 2.123 326 D HA -0.076 4.543 4.640 -0.036 0.000 0.196 326 D C 1.855 178.203 176.300 0.081 0.000 0.992 326 D CA 0.940 54.981 54.000 0.069 0.000 0.833 326 D CB -0.400 40.432 40.800 0.054 0.000 0.954 326 D HN 0.335 nan 8.370 nan 0.000 0.455 327 L N -0.269 121.016 121.223 0.103 0.000 1.994 327 L HA -0.131 4.187 4.340 -0.036 0.000 0.208 327 L C 2.011 178.979 176.870 0.164 0.000 1.071 327 L CA 1.519 56.429 54.840 0.116 0.000 0.745 327 L CB -0.790 41.334 42.059 0.109 0.000 0.892 327 L HN 0.005 nan 8.230 nan 0.000 0.431 328 F N 0.936 120.877 119.950 -0.015 0.000 2.095 328 F HA -0.252 4.257 4.527 -0.030 0.000 0.298 328 F C 2.211 178.000 175.800 -0.019 0.000 1.104 328 F CA 1.966 59.938 58.000 -0.046 0.000 1.232 328 F CB -0.810 38.118 39.000 -0.120 0.000 0.987 328 F HN 0.254 nan 8.300 nan 0.000 0.475 329 D N -0.230 120.148 120.400 -0.036 0.000 2.149 329 D HA -0.169 4.449 4.640 -0.036 0.000 0.198 329 D C 2.459 178.699 176.300 -0.100 0.000 0.990 329 D CA 1.349 55.266 54.000 -0.138 0.000 0.839 329 D CB -0.282 40.484 40.800 -0.057 0.000 0.948 329 D HN 0.341 nan 8.370 nan 0.000 0.460 330 R N 0.304 120.791 120.500 -0.021 0.000 2.119 330 R HA 0.029 4.347 4.340 -0.036 0.000 0.222 330 R C 2.154 178.456 176.300 0.004 0.000 1.088 330 R CA 0.560 56.659 56.100 -0.002 0.000 0.984 330 R CB -0.028 30.290 30.300 0.030 0.000 0.884 330 R HN 0.285 nan 8.270 nan 0.000 0.447 331 E N 0.854 121.073 120.200 0.032 0.000 2.085 331 E HA -0.200 4.128 4.350 -0.036 0.000 0.194 331 E C 1.928 178.552 176.600 0.040 0.000 0.994 331 E CA 1.198 57.637 56.400 0.065 0.000 0.801 331 E CB -0.112 29.687 29.700 0.166 0.000 0.743 331 E HN 0.316 nan 8.360 nan 0.000 0.453 332 I N 0.403 120.933 120.570 -0.067 0.000 2.179 332 I HA -0.268 3.880 4.170 -0.036 0.000 0.242 332 I C 2.366 178.415 176.117 -0.114 0.000 1.088 332 I CA 0.804 62.002 61.300 -0.169 0.000 1.357 332 I CB -0.275 37.467 38.000 -0.431 0.000 1.051 332 I HN -0.003 nan 8.210 nan 0.000 0.409 333 V N 1.058 120.918 119.914 -0.091 0.000 2.255 333 V HA -0.259 3.839 4.120 -0.036 0.000 0.247 333 V C 2.554 178.646 176.094 -0.003 0.000 1.051 333 V CA 2.189 64.459 62.300 -0.050 0.000 1.018 333 V CB -0.655 31.145 31.823 -0.037 0.000 0.641 333 V HN 0.489 nan 8.190 nan 0.000 0.445 334 V N -2.102 117.820 119.914 0.014 0.000 2.515 334 V HA -0.191 3.907 4.120 -0.036 0.000 0.250 334 V C 2.167 178.309 176.094 0.079 0.000 1.058 334 V CA 2.425 64.751 62.300 0.044 0.000 1.064 334 V CB -1.411 30.430 31.823 0.030 0.000 0.675 334 V HN 0.555 nan 8.190 nan 0.000 0.461 335 T N 1.003 115.593 114.554 0.060 0.000 2.867 335 T HA 0.060 4.388 4.350 -0.036 0.000 0.268 335 T C 1.800 176.611 174.700 0.185 0.000 1.057 335 T CA 2.085 64.246 62.100 0.103 0.000 1.136 335 T CB -0.336 68.603 68.868 0.118 0.000 0.874 335 T HN 0.520 nan 8.240 nan 0.000 0.466 336 I N 1.654 122.276 120.570 0.087 0.000 2.277 336 I HA -0.134 4.015 4.170 -0.036 0.000 0.243 336 I C 2.793 178.951 176.117 0.068 0.000 1.094 336 I CA 1.190 62.521 61.300 0.052 0.000 1.393 336 I CB -0.408 37.589 38.000 -0.005 0.000 1.078 336 I HN 0.285 nan 8.210 nan 0.000 0.417 337 S N 0.188 115.935 115.700 0.078 0.000 2.399 337 S HA -0.252 4.197 4.470 -0.036 0.000 0.231 337 S C 1.734 176.387 174.600 0.087 0.000 1.022 337 S CA 0.763 59.005 58.200 0.070 0.000 0.983 337 S CB -0.996 62.241 63.200 0.062 0.000 0.803 337 S HN 0.672 nan 8.310 nan 0.000 0.480 338 W N 2.706 123.965 121.300 -0.067 0.000 2.379 338 W HA 0.084 4.724 4.660 -0.035 0.000 0.307 338 W C 2.499 178.936 176.519 -0.136 0.000 1.200 338 W CA 1.308 58.599 57.345 -0.091 0.000 1.297 338 W CB -0.646 28.763 29.460 -0.086 0.000 1.140 338 W HN 0.309 nan 8.180 nan 0.000 0.507 339 A N 0.837 123.547 122.820 -0.183 0.000 1.908 339 A HA -0.235 4.064 4.320 -0.036 0.000 0.218 339 A C 1.943 179.202 177.584 -0.542 0.000 1.181 339 A CA 2.027 53.633 52.037 -0.718 0.000 0.627 339 A CB -0.864 17.717 19.000 -0.699 0.000 0.818 339 A HN 0.396 nan 8.150 nan 0.000 0.445 340 K N -0.036 120.263 120.400 -0.168 0.000 2.218 340 K HA -0.086 4.212 4.320 -0.036 0.000 0.205 340 K C 1.425 178.009 176.600 -0.028 0.000 1.046 340 K CA 1.463 57.767 56.287 0.029 0.000 0.933 340 K CB -0.107 32.422 32.500 0.048 0.000 0.728 340 K HN 0.442 nan 8.250 nan 0.000 0.454 341 S N 0.251 115.853 115.700 -0.163 0.000 2.540 341 S HA 0.157 4.606 4.470 -0.036 0.000 0.218 341 S C 0.283 174.778 174.600 -0.175 0.000 0.977 341 S CA -0.225 57.899 58.200 -0.127 0.000 0.918 341 S CB 0.326 63.441 63.200 -0.141 0.000 0.806 341 S HN 0.084 nan 8.310 nan 0.000 0.496 342 I N 3.977 124.343 120.570 -0.340 0.000 2.452 342 I HA 0.228 4.376 4.170 -0.036 0.000 0.287 342 I C -2.602 173.473 176.117 -0.070 0.000 1.079 342 I CA -2.978 58.141 61.300 -0.301 0.000 1.387 342 I CB -0.065 37.646 38.000 -0.483 0.000 1.404 342 I HN -0.121 nan 8.210 nan 0.000 0.522 343 P HA 0.178 nan 4.420 nan 0.000 0.262 343 P C 0.872 178.287 177.300 0.193 0.000 1.199 343 P CA 0.670 63.698 63.100 -0.120 0.000 0.763 343 P CB 0.618 31.969 31.700 -0.581 0.000 0.790 344 G N 3.088 112.017 108.800 0.215 0.000 2.493 344 G HA2 -0.357 3.582 3.960 -0.036 0.000 0.206 344 G HA3 -0.357 3.582 3.960 -0.036 0.000 0.206 344 G C 0.934 175.930 174.900 0.160 0.000 1.109 344 G CA 0.128 45.376 45.100 0.246 0.000 0.689 344 G HN 0.454 nan 8.290 nan 0.000 0.516 345 F N 2.925 122.888 119.950 0.021 0.000 2.065 345 F HA -0.038 4.467 4.527 -0.036 0.000 0.298 345 F C 2.743 178.540 175.800 -0.004 0.000 1.112 345 F CA 2.873 60.869 58.000 -0.008 0.000 1.212 345 F CB -0.306 38.659 39.000 -0.058 0.000 0.975 345 F HN 0.212 nan 8.300 nan 0.000 0.476 346 S N -0.687 115.078 115.700 0.109 0.000 2.469 346 S HA -0.156 4.292 4.470 -0.036 0.000 0.238 346 S C 1.772 176.339 174.600 -0.056 0.000 0.998 346 S CA 1.022 59.231 58.200 0.015 0.000 0.957 346 S CB -0.752 62.489 63.200 0.069 0.000 0.764 346 S HN 0.550 nan 8.310 nan 0.000 0.514 347 S N 0.564 116.235 115.700 -0.048 0.000 2.660 347 S HA 0.338 4.786 4.470 -0.036 0.000 0.227 347 S C 0.270 174.820 174.600 -0.082 0.000 0.948 347 S CA -0.509 57.664 58.200 -0.044 0.000 0.948 347 S CB -0.421 62.777 63.200 -0.003 0.000 0.779 347 S HN 0.281 nan 8.310 nan 0.000 0.487 348 L N 2.197 123.322 121.223 -0.164 0.000 2.416 348 L HA 0.496 4.815 4.340 -0.036 0.000 0.262 348 L C 0.818 177.598 176.870 -0.151 0.000 1.093 348 L CA -0.924 53.812 54.840 -0.174 0.000 0.801 348 L CB 1.098 42.989 42.059 -0.280 0.000 1.191 348 L HN 0.276 nan 8.230 nan 0.000 0.459 349 S N 0.202 115.839 115.700 -0.107 0.000 2.576 349 S HA 0.147 4.595 4.470 -0.036 0.000 0.272 349 S C 1.148 175.692 174.600 -0.093 0.000 1.352 349 S CA -0.643 57.511 58.200 -0.077 0.000 1.021 349 S CB 0.574 63.746 63.200 -0.046 0.000 0.887 349 S HN 0.560 nan 8.310 nan 0.000 0.542 350 L N 1.369 122.557 121.223 -0.059 0.000 2.129 350 L HA -0.139 4.179 4.340 -0.036 0.000 0.212 350 L C 3.006 179.869 176.870 -0.012 0.000 1.087 350 L CA 1.676 56.493 54.840 -0.038 0.000 0.757 350 L CB -0.828 41.225 42.059 -0.010 0.000 0.896 350 L HN 0.941 nan 8.230 nan 0.000 0.434 351 S N -0.332 115.366 115.700 -0.005 0.000 2.368 351 S HA -0.185 4.264 4.470 -0.036 0.000 0.224 351 S C 1.558 176.179 174.600 0.035 0.000 1.029 351 S CA 1.540 59.758 58.200 0.028 0.000 0.988 351 S CB -0.102 63.111 63.200 0.022 0.000 0.838 351 S HN 0.385 nan 8.310 nan 0.000 0.462 352 D N 0.934 121.326 120.400 -0.013 0.000 2.183 352 D HA -0.005 4.614 4.640 -0.036 0.000 0.203 352 D C 2.297 178.552 176.300 -0.075 0.000 0.969 352 D CA 0.827 54.812 54.000 -0.025 0.000 0.842 352 D CB -0.242 40.526 40.800 -0.054 0.000 0.957 352 D HN 0.550 nan 8.370 nan 0.000 0.484 353 Q N -0.492 119.200 119.800 -0.180 0.000 2.084 353 Q HA -0.078 4.241 4.340 -0.036 0.000 0.202 353 Q C 2.204 178.262 176.000 0.097 0.000 0.978 353 Q CA 0.959 56.584 55.803 -0.297 0.000 0.844 353 Q CB -0.044 28.453 28.738 -0.402 0.000 0.898 353 Q HN 0.358 nan 8.270 nan 0.000 0.426 354 M N -0.195 119.461 119.600 0.093 0.000 2.132 354 M HA -0.129 4.330 4.480 -0.036 0.000 0.263 354 M C 2.291 178.640 176.300 0.080 0.000 1.065 354 M CA 1.114 56.486 55.300 0.120 0.000 1.122 354 M CB -0.188 32.581 32.600 0.281 0.000 1.365 354 M HN 0.068 nan 8.290 nan 0.000 0.411 355 S N 0.403 116.175 115.700 0.119 0.000 2.382 355 S HA -0.093 4.356 4.470 -0.036 0.000 0.228 355 S C 2.008 176.683 174.600 0.125 0.000 1.027 355 S CA 1.069 59.337 58.200 0.112 0.000 0.991 355 S CB -0.315 62.972 63.200 0.146 0.000 0.823 355 S HN 0.227 nan 8.310 nan 0.000 0.469 356 V N 1.923 121.931 119.914 0.156 0.000 2.261 356 V HA -0.145 3.953 4.120 -0.036 0.000 0.246 356 V C 2.200 178.438 176.094 0.240 0.000 1.047 356 V CA 1.544 63.976 62.300 0.219 0.000 1.015 356 V CB -0.576 31.436 31.823 0.314 0.000 0.642 356 V HN 0.406 nan 8.190 nan 0.000 0.446 357 L N -0.667 120.711 121.223 0.258 0.000 2.056 357 L HA -0.178 4.141 4.340 -0.036 0.000 0.207 357 L C 2.835 179.818 176.870 0.188 0.000 1.078 357 L CA 1.310 56.273 54.840 0.206 0.000 0.749 357 L CB -0.562 41.590 42.059 0.155 0.000 0.901 357 L HN 0.344 nan 8.230 nan 0.000 0.433 358 Q N -0.180 119.639 119.800 0.031 0.000 2.133 358 Q HA -0.235 4.083 4.340 -0.036 0.000 0.208 358 Q C 2.407 178.566 176.000 0.266 0.000 0.991 358 Q CA 2.196 58.030 55.803 0.052 0.000 0.867 358 Q CB -0.457 28.186 28.738 -0.159 0.000 0.911 358 Q HN 0.649 nan 8.270 nan 0.000 0.417 359 S N -0.523 115.287 115.700 0.183 0.000 2.436 359 S HA -0.037 4.411 4.470 -0.036 0.000 0.228 359 S C 1.748 176.425 174.600 0.129 0.000 1.014 359 S CA 1.030 59.322 58.200 0.154 0.000 0.950 359 S CB -0.006 63.274 63.200 0.133 0.000 0.784 359 S HN 0.255 nan 8.310 nan 0.000 0.504 360 V N -2.561 117.451 119.914 0.164 0.000 3.382 360 V HA 0.351 4.449 4.120 -0.036 0.000 0.296 360 V C 1.797 177.953 176.094 0.103 0.000 1.529 360 V CA -0.380 61.980 62.300 0.100 0.000 1.048 360 V CB -1.129 30.762 31.823 0.114 0.000 0.878 360 V HN 0.682 nan 8.190 nan 0.000 0.442 361 W N 0.614 121.924 121.300 0.017 0.000 2.342 361 W HA -0.172 4.465 4.660 -0.039 0.000 0.297 361 W C 1.671 178.186 176.519 -0.008 0.000 1.213 361 W CA 1.663 59.006 57.345 -0.005 0.000 1.251 361 W CB -0.778 28.665 29.460 -0.029 0.000 1.136 361 W HN 0.416 nan 8.180 nan 0.000 0.526 362 M N 1.878 121.000 119.600 -0.797 0.000 2.349 362 M HA -0.039 4.419 4.480 -0.036 0.000 0.266 362 M C 2.025 178.133 176.300 -0.319 0.000 1.076 362 M CA 1.692 56.534 55.300 -0.763 0.000 1.126 362 M CB -0.592 31.482 32.600 -0.877 0.000 1.392 362 M HN 0.023 nan 8.290 nan 0.000 0.440 363 E N -1.134 118.945 120.200 -0.201 0.000 2.110 363 E HA -0.164 4.165 4.350 -0.036 0.000 0.193 363 E C 1.942 178.483 176.600 -0.098 0.000 0.988 363 E CA 1.501 57.838 56.400 -0.105 0.000 0.804 363 E CB -0.250 29.421 29.700 -0.048 0.000 0.745 363 E HN 0.336 nan 8.360 nan 0.000 0.458 364 V N 1.644 121.493 119.914 -0.109 0.000 2.307 364 V HA -0.242 3.856 4.120 -0.036 0.000 0.245 364 V C 2.342 178.315 176.094 -0.201 0.000 1.045 364 V CA 1.352 63.536 62.300 -0.193 0.000 1.024 364 V CB -0.404 31.262 31.823 -0.262 0.000 0.651 364 V HN 0.265 nan 8.190 nan 0.000 0.449 365 L N -0.494 120.639 121.223 -0.150 0.000 1.989 365 L HA -0.187 4.131 4.340 -0.036 0.000 0.211 365 L C 2.537 179.356 176.870 -0.084 0.000 1.071 365 L CA 1.527 56.306 54.840 -0.103 0.000 0.749 365 L CB -0.626 41.387 42.059 -0.075 0.000 0.890 365 L HN 0.191 nan 8.230 nan 0.000 0.431 366 V N -0.073 119.785 119.914 -0.093 0.000 2.332 366 V HA -0.313 3.785 4.120 -0.036 0.000 0.248 366 V C 2.378 178.436 176.094 -0.060 0.000 1.055 366 V CA 1.790 64.051 62.300 -0.066 0.000 1.038 366 V CB -0.386 31.397 31.823 -0.068 0.000 0.651 366 V HN 0.335 nan 8.190 nan 0.000 0.450 367 L N 0.908 122.104 121.223 -0.045 0.000 2.093 367 L HA 0.023 4.342 4.340 -0.036 0.000 0.208 367 L C 2.333 179.230 176.870 0.045 0.000 1.085 367 L CA 2.224 57.071 54.840 0.012 0.000 0.755 367 L CB -1.215 40.873 42.059 0.047 0.000 0.904 367 L HN 0.273 nan 8.230 nan 0.000 0.435 368 G N -0.991 107.819 108.800 0.017 0.000 2.459 368 G HA2 -0.240 3.698 3.960 -0.036 0.000 0.217 368 G HA3 -0.240 3.698 3.960 -0.036 0.000 0.217 368 G C 1.541 176.363 174.900 -0.130 0.000 1.183 368 G CA 1.185 46.270 45.100 -0.025 0.000 0.776 368 G HN 0.309 nan 8.290 nan 0.000 0.552 369 V N 1.518 121.362 119.914 -0.118 0.000 2.343 369 V HA -0.126 3.972 4.120 -0.036 0.000 0.247 369 V C 3.316 179.280 176.094 -0.217 0.000 1.051 369 V CA 2.062 64.257 62.300 -0.174 0.000 1.036 369 V CB -0.814 30.915 31.823 -0.157 0.000 0.654 369 V HN 0.496 nan 8.190 nan 0.000 0.451 370 A N -0.232 122.485 122.820 -0.172 0.000 1.930 370 A HA -0.269 4.030 4.320 -0.036 0.000 0.217 370 A C 2.185 179.653 177.584 -0.195 0.000 1.175 370 A CA 2.012 53.950 52.037 -0.165 0.000 0.627 370 A CB -0.473 18.463 19.000 -0.107 0.000 0.815 370 A HN 0.593 nan 8.150 nan 0.000 0.443 371 Q N 0.482 120.126 119.800 -0.261 0.000 2.020 371 Q HA -0.156 4.162 4.340 -0.036 0.000 0.202 371 Q C 1.977 177.780 176.000 -0.328 0.000 0.982 371 Q CA 2.088 57.650 55.803 -0.403 0.000 0.838 371 Q CB -0.387 27.805 28.738 -0.909 0.000 0.899 371 Q HN 0.633 nan 8.270 nan 0.000 0.423 372 R N -0.066 120.254 120.500 -0.300 0.000 2.293 372 R HA 0.018 4.336 4.340 -0.036 0.000 0.219 372 R C 1.617 177.796 176.300 -0.200 0.000 1.091 372 R CA 1.058 57.019 56.100 -0.233 0.000 1.004 372 R CB 0.014 30.188 30.300 -0.211 0.000 0.865 372 R HN 0.190 nan 8.270 nan 0.000 0.469 373 S N 0.464 116.040 115.700 -0.207 0.000 2.524 373 S HA 0.174 4.622 4.470 -0.036 0.000 0.215 373 S C 1.740 176.253 174.600 -0.145 0.000 0.986 373 S CA -0.206 57.883 58.200 -0.185 0.000 0.911 373 S CB 0.242 63.310 63.200 -0.219 0.000 0.805 373 S HN 0.177 nan 8.310 nan 0.000 0.501 374 L N 2.043 123.180 121.223 -0.142 0.000 2.012 374 L HA -0.057 4.262 4.340 -0.036 0.000 0.210 374 L C -0.896 175.922 176.870 -0.088 0.000 1.073 374 L CA 1.239 56.013 54.840 -0.110 0.000 0.748 374 L CB -1.704 40.288 42.059 -0.113 0.000 0.891 374 L HN 0.212 nan 8.230 nan 0.000 0.431 375 P HA 0.140 nan 4.420 nan 0.000 0.253 375 P C -0.144 177.116 177.300 -0.067 0.000 1.508 375 P CA 0.524 63.583 63.100 -0.069 0.000 0.883 375 P CB 0.029 31.689 31.700 -0.067 0.000 1.519 376 L N -0.820 120.357 121.223 -0.076 0.000 2.301 376 L HA 0.522 4.840 4.340 -0.036 0.000 0.264 376 L C 0.142 176.974 176.870 -0.063 0.000 1.016 376 L CA -0.920 53.878 54.840 -0.071 0.000 0.821 376 L CB 2.505 44.511 42.059 -0.089 0.000 1.346 376 L HN -0.167 nan 8.230 nan 0.000 0.429 377 Q N 1.126 120.895 119.800 -0.053 0.000 2.309 377 Q HA 0.183 4.502 4.340 -0.036 0.000 0.270 377 Q C -1.223 174.751 176.000 -0.042 0.000 1.023 377 Q CA -0.346 55.431 55.803 -0.044 0.000 0.758 377 Q CB 1.432 30.150 28.738 -0.034 0.000 1.247 377 Q HN 0.664 nan 8.270 nan 0.000 0.455 378 D N 2.241 122.614 120.400 -0.045 0.000 2.983 378 D HA -0.190 4.428 4.640 -0.036 0.000 0.225 378 D C -0.913 175.362 176.300 -0.042 0.000 1.174 378 D CA 1.455 55.432 54.000 -0.039 0.000 0.831 378 D CB -0.359 40.425 40.800 -0.026 0.000 1.104 378 D HN 0.663 nan 8.370 nan 0.000 0.421 379 E N -0.997 119.165 120.200 -0.064 0.000 2.393 379 E HA 0.719 5.048 4.350 -0.036 0.000 0.273 379 E C -0.360 176.151 176.600 -0.149 0.000 0.918 379 E CA -0.870 55.485 56.400 -0.075 0.000 0.773 379 E CB 1.995 31.659 29.700 -0.059 0.000 1.275 379 E HN -0.061 nan 8.360 nan 0.000 0.451 380 L N 0.985 122.075 121.223 -0.222 0.000 2.410 380 L HA 0.598 4.916 4.340 -0.036 0.000 0.270 380 L C -0.682 175.874 176.870 -0.523 0.000 0.983 380 L CA -0.926 53.626 54.840 -0.479 0.000 0.822 380 L CB 1.972 43.537 42.059 -0.824 0.000 1.285 380 L HN 0.575 nan 8.230 nan 0.000 0.409 381 A N 2.504 125.056 122.820 -0.447 0.000 2.650 381 A HA 0.426 4.725 4.320 -0.036 0.000 0.320 381 A C 0.405 177.798 177.584 -0.318 0.000 1.466 381 A CA -0.189 51.670 52.037 -0.295 0.000 1.099 381 A CB -0.561 18.313 19.000 -0.210 0.000 1.136 381 A HN 0.747 nan 8.150 nan 0.000 0.532 382 F N 1.599 121.509 119.950 -0.066 0.000 2.456 382 F HA 0.285 4.794 4.527 -0.031 0.000 0.298 382 F C 1.476 177.240 175.800 -0.060 0.000 1.104 382 F CA 1.388 59.355 58.000 -0.054 0.000 1.435 382 F CB 0.272 39.251 39.000 -0.035 0.000 1.078 382 F HN 0.594 nan 8.300 nan 0.000 0.546 383 A N -0.822 122.039 122.820 0.068 0.000 2.581 383 A HA 0.405 4.703 4.320 -0.036 0.000 0.290 383 A C 0.660 178.149 177.584 -0.158 0.000 1.119 383 A CA -0.613 51.398 52.037 -0.043 0.000 0.670 383 A CB 0.561 19.561 19.000 0.000 0.000 1.280 383 A HN -0.084 nan 8.150 nan 0.000 0.425 384 E N 0.512 120.497 120.200 -0.358 0.000 2.204 384 E HA -0.165 4.164 4.350 -0.036 0.000 0.195 384 E C 0.040 176.454 176.600 -0.310 0.000 0.990 384 E CA 1.818 57.903 56.400 -0.524 0.000 0.821 384 E CB -0.010 28.906 29.700 -1.307 0.000 0.750 384 E HN 0.684 nan 8.360 nan 0.000 0.477 385 D N -0.718 119.579 120.400 -0.172 0.000 2.535 385 D HA 0.104 4.722 4.640 -0.036 0.000 0.229 385 D C -0.133 176.188 176.300 0.035 0.000 1.238 385 D CA -0.355 53.657 54.000 0.020 0.000 0.824 385 D CB -0.144 40.768 40.800 0.187 0.000 1.045 385 D HN -0.071 nan 8.370 nan 0.000 0.500 386 L N 1.026 122.260 121.223 0.019 0.000 2.427 386 L HA 0.443 4.762 4.340 -0.036 0.000 0.264 386 L C -1.618 175.305 176.870 0.089 0.000 0.989 386 L CA -0.808 54.076 54.840 0.075 0.000 0.865 386 L CB 1.816 43.943 42.059 0.112 0.000 1.209 386 L HN -0.143 nan 8.230 nan 0.000 0.430 387 V N 6.260 126.212 119.914 0.063 0.000 2.407 387 V HA 0.550 4.648 4.120 -0.036 0.000 0.291 387 V C -0.282 175.857 176.094 0.074 0.000 1.018 387 V CA -0.434 61.885 62.300 0.032 0.000 0.842 387 V CB 1.710 33.523 31.823 -0.016 0.000 0.996 387 V HN 0.529 nan 8.190 nan 0.000 0.426 388 L N 4.652 125.951 121.223 0.128 0.000 2.386 388 L HA 0.610 4.928 4.340 -0.036 0.000 0.271 388 L C -0.298 176.632 176.870 0.100 0.000 0.993 388 L CA -0.856 54.075 54.840 0.151 0.000 0.819 388 L CB 2.329 44.546 42.059 0.263 0.000 1.294 388 L HN 0.678 nan 8.230 nan 0.000 0.414 389 D N 0.485 120.919 120.400 0.057 0.000 2.447 389 D HA -0.010 4.608 4.640 -0.036 0.000 0.265 389 D C 0.688 177.018 176.300 0.049 0.000 1.250 389 D CA -0.427 53.592 54.000 0.032 0.000 1.046 389 D CB 0.707 41.514 40.800 0.011 0.000 1.095 389 D HN 0.587 nan 8.370 nan 0.000 0.555 390 E N -0.864 119.350 120.200 0.025 0.000 2.153 390 E HA -0.224 4.104 4.350 -0.036 0.000 0.194 390 E C 1.584 178.190 176.600 0.009 0.000 0.988 390 E CA 0.850 57.262 56.400 0.020 0.000 0.811 390 E CB 0.119 29.821 29.700 0.003 0.000 0.746 390 E HN 0.567 nan 8.360 nan 0.000 0.466 391 E N -0.868 119.335 120.200 0.006 0.000 2.072 391 E HA -0.092 4.237 4.350 -0.036 0.000 0.190 391 E C 1.907 178.506 176.600 -0.002 0.000 0.982 391 E CA 1.123 57.522 56.400 -0.001 0.000 0.803 391 E CB -0.165 29.534 29.700 -0.001 0.000 0.755 391 E HN 0.305 nan 8.360 nan 0.000 0.453 392 G N 0.360 109.167 108.800 0.012 0.000 2.408 392 G HA2 -0.221 3.717 3.960 -0.036 0.000 0.217 392 G HA3 -0.221 3.717 3.960 -0.036 0.000 0.217 392 G C 1.621 176.518 174.900 -0.006 0.000 1.150 392 G CA 0.724 45.831 45.100 0.011 0.000 0.776 392 G HN 0.391 nan 8.290 nan 0.000 0.542 393 A N 0.919 123.752 122.820 0.021 0.000 1.865 393 A HA -0.092 4.207 4.320 -0.036 0.000 0.217 393 A C 2.319 179.841 177.584 -0.105 0.000 1.191 393 A CA 1.994 54.010 52.037 -0.034 0.000 0.623 393 A CB -0.509 18.535 19.000 0.074 0.000 0.826 393 A HN 0.364 nan 8.150 nan 0.000 0.444 394 R N -0.538 119.921 120.500 -0.067 0.000 2.115 394 R HA -0.030 4.289 4.340 -0.036 0.000 0.230 394 R C 2.164 178.426 176.300 -0.063 0.000 1.111 394 R CA 1.285 57.340 56.100 -0.074 0.000 0.976 394 R CB -0.340 29.930 30.300 -0.049 0.000 0.870 394 R HN 0.444 nan 8.270 nan 0.000 0.445 395 A N 0.398 123.188 122.820 -0.049 0.000 2.014 395 A HA 0.047 4.346 4.320 -0.036 0.000 0.218 395 A C 2.109 179.662 177.584 -0.052 0.000 1.163 395 A CA 1.226 53.239 52.037 -0.040 0.000 0.652 395 A CB -0.345 18.639 19.000 -0.026 0.000 0.808 395 A HN 0.467 nan 8.150 nan 0.000 0.449 396 A N -1.684 121.089 122.820 -0.078 0.000 2.238 396 A HA 0.412 4.710 4.320 -0.036 0.000 0.208 396 A C 1.622 179.142 177.584 -0.107 0.000 1.177 396 A CA 1.182 53.160 52.037 -0.098 0.000 0.804 396 A CB -0.786 18.124 19.000 -0.149 0.000 0.823 396 A HN 1.822 nan 8.150 nan 0.000 0.482 397 G N -1.430 107.308 108.800 -0.103 0.000 2.131 397 G HA2 -0.172 3.766 3.960 -0.036 0.000 0.201 397 G HA3 -0.172 3.766 3.960 -0.036 0.000 0.201 397 G C 0.388 175.219 174.900 -0.116 0.000 1.000 397 G CA 0.181 45.236 45.100 -0.076 0.000 0.680 397 G HN 0.428 nan 8.290 nan 0.000 0.514 398 L N 0.465 121.530 121.223 -0.263 0.000 2.653 398 L HA 0.413 4.731 4.340 -0.036 0.000 0.231 398 L C 2.117 178.614 176.870 -0.621 0.000 1.153 398 L CA 0.455 54.957 54.840 -0.563 0.000 0.933 398 L CB -0.391 41.394 42.059 -0.456 0.000 1.175 398 L HN 0.835 nan 8.230 nan 0.000 0.473 399 G N 1.178 109.813 108.800 -0.276 0.000 2.629 399 G HA2 -0.340 3.599 3.960 -0.036 0.000 0.313 399 G HA3 -0.340 3.599 3.960 -0.036 0.000 0.313 399 G C 0.634 175.454 174.900 -0.133 0.000 1.217 399 G CA 0.333 45.354 45.100 -0.131 0.000 0.994 399 G HN 0.358 nan 8.290 nan 0.000 0.549 400 E N 0.950 121.081 120.200 -0.114 0.000 2.451 400 E HA 0.305 4.634 4.350 -0.036 0.000 0.194 400 E C 2.486 179.035 176.600 -0.086 0.000 1.027 400 E CA -0.061 56.292 56.400 -0.078 0.000 0.914 400 E CB 0.222 29.897 29.700 -0.042 0.000 1.054 400 E HN 0.536 nan 8.360 nan 0.000 0.461 401 L N -0.045 121.089 121.223 -0.149 0.000 2.191 401 L HA -0.096 4.222 4.340 -0.036 0.000 0.212 401 L C 2.311 179.161 176.870 -0.032 0.000 1.103 401 L CA 1.265 56.038 54.840 -0.112 0.000 0.769 401 L CB -0.623 41.324 42.059 -0.187 0.000 0.908 401 L HN 0.201 nan 8.230 nan 0.000 0.438 402 G N 0.152 108.945 108.800 -0.011 0.000 2.491 402 G HA2 -0.328 3.610 3.960 -0.036 0.000 0.218 402 G HA3 -0.328 3.610 3.960 -0.036 0.000 0.218 402 G C 1.803 176.706 174.900 0.005 0.000 1.180 402 G CA 0.984 46.109 45.100 0.042 0.000 0.774 402 G HN 0.471 nan 8.290 nan 0.000 0.562 403 A N 1.198 124.011 122.820 -0.012 0.000 1.892 403 A HA 0.122 4.420 4.320 -0.036 0.000 0.218 403 A C 2.857 180.429 177.584 -0.020 0.000 1.188 403 A CA 2.765 54.791 52.037 -0.017 0.000 0.631 403 A CB -0.953 18.036 19.000 -0.019 0.000 0.822 403 A HN 0.968 nan 8.150 nan 0.000 0.447 404 A N -0.605 122.202 122.820 -0.021 0.000 1.902 404 A HA -0.004 4.294 4.320 -0.036 0.000 0.217 404 A C 2.169 179.740 177.584 -0.023 0.000 1.181 404 A CA 1.533 53.557 52.037 -0.021 0.000 0.623 404 A CB -0.574 18.412 19.000 -0.022 0.000 0.818 404 A HN 0.477 nan 8.150 nan 0.000 0.443 405 L N -0.760 120.451 121.223 -0.020 0.000 2.109 405 L HA -0.104 4.214 4.340 -0.036 0.000 0.207 405 L C 2.475 179.312 176.870 -0.055 0.000 1.086 405 L CA 0.713 55.532 54.840 -0.035 0.000 0.760 405 L CB -0.413 41.633 42.059 -0.022 0.000 0.910 405 L HN 0.346 nan 8.230 nan 0.000 0.437 406 L N -1.070 120.124 121.223 -0.048 0.000 2.056 406 L HA -0.186 4.132 4.340 -0.036 0.000 0.207 406 L C 2.750 179.594 176.870 -0.044 0.000 1.078 406 L CA 1.028 55.836 54.840 -0.054 0.000 0.749 406 L CB -0.523 41.510 42.059 -0.044 0.000 0.901 406 L HN 0.319 nan 8.230 nan 0.000 0.433 407 Q N -0.188 119.592 119.800 -0.033 0.000 2.133 407 Q HA -0.283 4.035 4.340 -0.036 0.000 0.208 407 Q C 2.276 178.258 176.000 -0.029 0.000 0.991 407 Q CA 1.887 57.673 55.803 -0.027 0.000 0.867 407 Q CB -0.291 28.434 28.738 -0.022 0.000 0.911 407 Q HN 0.367 nan 8.270 nan 0.000 0.417 408 L N -0.180 121.023 121.223 -0.034 0.000 2.093 408 L HA -0.113 4.205 4.340 -0.036 0.000 0.208 408 L C 2.134 178.979 176.870 -0.043 0.000 1.085 408 L CA 1.200 56.019 54.840 -0.034 0.000 0.755 408 L CB -0.427 41.610 42.059 -0.036 0.000 0.904 408 L HN -0.066 nan 8.230 nan 0.000 0.435 409 V N 0.112 119.991 119.914 -0.057 0.000 2.261 409 V HA -0.283 3.815 4.120 -0.036 0.000 0.246 409 V C 2.750 178.812 176.094 -0.053 0.000 1.047 409 V CA 2.093 64.352 62.300 -0.069 0.000 1.015 409 V CB -0.625 31.142 31.823 -0.093 0.000 0.642 409 V HN 0.459 nan 8.190 nan 0.000 0.446 410 R N -0.356 120.117 120.500 -0.045 0.000 2.096 410 R HA -0.258 4.060 4.340 -0.036 0.000 0.240 410 R C 2.481 178.765 176.300 -0.027 0.000 1.139 410 R CA 2.040 58.119 56.100 -0.034 0.000 0.952 410 R CB -0.455 29.828 30.300 -0.029 0.000 0.854 410 R HN 0.305 nan 8.270 nan 0.000 0.436 411 R N 1.134 121.620 120.500 -0.024 0.000 2.091 411 R HA -0.080 4.239 4.340 -0.036 0.000 0.238 411 R C 2.073 178.365 176.300 -0.013 0.000 1.136 411 R CA 1.387 57.478 56.100 -0.016 0.000 0.959 411 R CB -0.453 29.838 30.300 -0.014 0.000 0.856 411 R HN 0.217 nan 8.270 nan 0.000 0.437 412 L N -0.257 120.954 121.223 -0.020 0.000 2.217 412 L HA -0.065 4.254 4.340 -0.036 0.000 0.211 412 L C 2.305 179.162 176.870 -0.021 0.000 1.107 412 L CA 1.080 55.910 54.840 -0.017 0.000 0.783 412 L CB -0.285 41.758 42.059 -0.027 0.000 0.919 412 L HN 0.312 nan 8.230 nan 0.000 0.442 413 Q N -0.223 119.560 119.800 -0.029 0.000 2.269 413 Q HA 0.003 4.322 4.340 -0.036 0.000 0.201 413 Q C 2.023 178.013 176.000 -0.018 0.000 0.946 413 Q CA 0.933 56.718 55.803 -0.029 0.000 0.877 413 Q CB 0.034 28.750 28.738 -0.037 0.000 0.963 413 Q HN 0.486 nan 8.270 nan 0.000 0.472 414 A N 0.037 122.849 122.820 -0.013 0.000 2.261 414 A HA 0.071 4.369 4.320 -0.036 0.000 0.208 414 A C 1.252 178.836 177.584 -0.000 0.000 1.223 414 A CA 0.530 52.563 52.037 -0.007 0.000 0.833 414 A CB -0.065 18.931 19.000 -0.007 0.000 0.830 414 A HN 0.285 nan 8.150 nan 0.000 0.483 415 L N -2.978 118.246 121.223 0.001 0.000 3.174 415 L HA 0.285 4.603 4.340 -0.036 0.000 0.283 415 L C 0.613 177.492 176.870 0.015 0.000 1.187 415 L CA -0.365 54.482 54.840 0.011 0.000 1.018 415 L CB 0.313 42.381 42.059 0.016 0.000 1.433 415 L HN 0.323 nan 8.230 nan 0.000 0.593 416 R N 1.316 121.820 120.500 0.006 0.000 3.336 416 R HA -0.179 4.139 4.340 -0.036 0.000 0.260 416 R C -0.109 176.201 176.300 0.017 0.000 1.032 416 R CA 0.110 56.214 56.100 0.008 0.000 0.693 416 R CB -1.452 28.856 30.300 0.014 0.000 1.134 416 R HN 0.126 nan 8.270 nan 0.000 0.433 417 L N 1.504 122.733 121.223 0.011 0.000 2.559 417 L HA 0.023 4.342 4.340 -0.036 0.000 0.274 417 L C 0.499 177.383 176.870 0.024 0.000 1.205 417 L CA 1.089 55.944 54.840 0.024 0.000 0.907 417 L CB 0.508 42.578 42.059 0.017 0.000 1.153 417 L HN 0.107 nan 8.230 nan 0.000 0.490 418 E N 3.626 123.857 120.200 0.052 0.000 2.248 418 E HA 0.221 4.549 4.350 -0.036 0.000 0.272 418 E C 0.543 177.186 176.600 0.071 0.000 1.008 418 E CA -0.659 55.775 56.400 0.056 0.000 0.856 418 E CB 1.468 31.220 29.700 0.086 0.000 1.120 418 E HN 0.581 nan 8.360 nan 0.000 0.397 419 R N 1.434 121.972 120.500 0.065 0.000 2.117 419 R HA -0.244 4.074 4.340 -0.036 0.000 0.243 419 R C 1.303 177.677 176.300 0.124 0.000 1.143 419 R CA 1.962 58.132 56.100 0.118 0.000 0.968 419 R CB 0.119 30.464 30.300 0.075 0.000 0.863 419 R HN 0.501 nan 8.270 nan 0.000 0.444 420 E N -0.018 120.186 120.200 0.008 0.000 2.072 420 E HA -0.153 4.176 4.350 -0.036 0.000 0.191 420 E C 1.809 178.222 176.600 -0.312 0.000 0.985 420 E CA 1.529 57.816 56.400 -0.187 0.000 0.801 420 E CB 0.014 29.536 29.700 -0.296 0.000 0.750 420 E HN 0.452 nan 8.360 nan 0.000 0.452 421 E N -0.166 119.921 120.200 -0.187 0.000 2.077 421 E HA -0.230 4.098 4.350 -0.036 0.000 0.193 421 E C 1.930 178.521 176.600 -0.015 0.000 0.989 421 E CA 1.141 57.481 56.400 -0.101 0.000 0.800 421 E CB -0.288 29.427 29.700 0.025 0.000 0.746 421 E HN 0.355 nan 8.360 nan 0.000 0.452 422 Y N 1.899 122.159 120.300 -0.068 0.000 2.128 422 Y HA -0.250 4.277 4.550 -0.037 0.000 0.284 422 Y C 2.208 178.093 175.900 -0.025 0.000 1.154 422 Y CA 1.708 59.781 58.100 -0.044 0.000 1.149 422 Y CB -0.537 37.894 38.460 -0.048 0.000 0.976 422 Y HN -0.047 nan 8.280 nan 0.000 0.505 423 V N -1.301 118.345 119.914 -0.446 0.000 2.809 423 V HA -0.140 3.959 4.120 -0.036 0.000 0.256 423 V C 2.102 178.083 176.094 -0.188 0.000 1.080 423 V CA 1.661 63.691 62.300 -0.449 0.000 1.102 423 V CB -0.970 30.723 31.823 -0.217 0.000 0.705 423 V HN 0.475 nan 8.190 nan 0.000 0.475 424 L N -0.789 120.346 121.223 -0.146 0.000 2.068 424 L HA 0.057 4.376 4.340 -0.036 0.000 0.204 424 L C 2.462 179.322 176.870 -0.017 0.000 1.076 424 L CA 1.258 56.061 54.840 -0.062 0.000 0.753 424 L CB -0.519 41.490 42.059 -0.082 0.000 0.910 424 L HN 0.335 nan 8.230 nan 0.000 0.439 425 L N 0.393 121.596 121.223 -0.033 0.000 2.079 425 L HA -0.247 4.071 4.340 -0.036 0.000 0.210 425 L C 2.508 179.376 176.870 -0.002 0.000 1.081 425 L CA 1.826 56.666 54.840 -0.000 0.000 0.752 425 L CB -0.499 41.570 42.059 0.017 0.000 0.896 425 L HN 0.153 nan 8.230 nan 0.000 0.433 426 K N -1.102 119.260 120.400 -0.065 0.000 2.062 426 K HA -0.083 4.215 4.320 -0.036 0.000 0.205 426 K C 2.006 178.721 176.600 0.193 0.000 1.051 426 K CA 1.148 57.422 56.287 -0.023 0.000 0.941 426 K CB -0.196 32.157 32.500 -0.244 0.000 0.719 426 K HN 0.383 nan 8.250 nan 0.000 0.440 427 A N 0.877 123.810 122.820 0.188 0.000 1.930 427 A HA -0.101 4.198 4.320 -0.036 0.000 0.217 427 A C 1.959 179.615 177.584 0.119 0.000 1.175 427 A CA 1.013 53.143 52.037 0.155 0.000 0.627 427 A CB -0.482 18.551 19.000 0.056 0.000 0.815 427 A HN 0.358 nan 8.150 nan 0.000 0.443 428 L N -0.395 120.886 121.223 0.097 0.000 2.141 428 L HA 0.040 4.358 4.340 -0.036 0.000 0.209 428 L C 2.594 179.507 176.870 0.072 0.000 1.094 428 L CA 1.751 56.640 54.840 0.082 0.000 0.763 428 L CB -0.805 41.294 42.059 0.067 0.000 0.908 428 L HN 0.341 nan 8.230 nan 0.000 0.437 429 A N -0.665 122.201 122.820 0.076 0.000 1.898 429 A HA -0.191 4.107 4.320 -0.036 0.000 0.216 429 A C 2.236 179.879 177.584 0.098 0.000 1.181 429 A CA 1.757 53.835 52.037 0.068 0.000 0.620 429 A CB -0.919 18.111 19.000 0.050 0.000 0.819 429 A HN 0.462 nan 8.150 nan 0.000 0.442 430 L N -0.206 121.105 121.223 0.147 0.000 2.012 430 L HA -0.086 4.232 4.340 -0.036 0.000 0.210 430 L C 2.515 179.479 176.870 0.157 0.000 1.073 430 L CA 2.386 57.326 54.840 0.166 0.000 0.748 430 L CB -0.500 41.668 42.059 0.182 0.000 0.891 430 L HN 0.298 nan 8.230 nan 0.000 0.431 431 A N -1.014 121.888 122.820 0.136 0.000 2.119 431 A HA -0.113 4.185 4.320 -0.036 0.000 0.217 431 A C 1.866 179.505 177.584 0.091 0.000 1.153 431 A CA 1.164 53.278 52.037 0.128 0.000 0.692 431 A CB -0.790 18.276 19.000 0.111 0.000 0.799 431 A HN 0.572 nan 8.150 nan 0.000 0.458 432 N N 0.129 118.874 118.700 0.076 0.000 2.370 432 N HA 0.023 4.742 4.740 -0.036 0.000 0.198 432 N C 0.524 176.069 175.510 0.059 0.000 1.156 432 N CA 0.469 53.549 53.050 0.049 0.000 0.839 432 N CB -0.496 38.006 38.487 0.025 0.000 0.989 432 N HN 0.289 nan 8.380 nan 0.000 0.468 433 S N -0.327 115.425 115.700 0.086 0.000 2.554 433 S HA -0.082 4.366 4.470 -0.036 0.000 0.290 433 S C 0.112 174.757 174.600 0.074 0.000 1.309 433 S CA 0.370 58.626 58.200 0.093 0.000 1.047 433 S CB 0.261 63.537 63.200 0.127 0.000 0.828 433 S HN 0.247 nan 8.310 nan 0.000 0.509 434 D N 2.132 122.576 120.400 0.074 0.000 2.819 434 D HA 0.150 4.769 4.640 -0.036 0.000 0.326 434 D C -0.441 175.906 176.300 0.078 0.000 1.408 434 D CA -0.070 53.967 54.000 0.062 0.000 0.811 434 D CB 0.647 41.474 40.800 0.045 0.000 1.148 434 D HN 0.454 nan 8.370 nan 0.000 0.457 435 S N 0.673 116.437 115.700 0.106 0.000 2.537 435 S HA 0.027 4.475 4.470 -0.036 0.000 0.286 435 S C 1.892 176.567 174.600 0.126 0.000 1.299 435 S CA -0.482 57.810 58.200 0.153 0.000 1.067 435 S CB 0.853 64.167 63.200 0.189 0.000 0.864 435 S HN 0.168 nan 8.310 nan 0.000 0.494 436 V N 3.410 123.386 119.914 0.104 0.000 2.913 436 V HA -0.050 4.048 4.120 -0.036 0.000 0.260 436 V C 1.331 177.368 176.094 -0.095 0.000 1.098 436 V CA 1.544 63.825 62.300 -0.031 0.000 1.121 436 V CB -1.452 30.296 31.823 -0.124 0.000 0.714 436 V HN 0.955 nan 8.190 nan 0.000 0.487 437 H N -0.214 118.888 119.070 0.053 0.000 2.539 437 H HA 0.433 4.967 4.556 -0.037 0.000 0.267 437 H C 0.756 176.110 175.328 0.044 0.000 0.982 437 H CA -0.186 55.894 56.048 0.054 0.000 1.146 437 H CB -0.227 29.584 29.762 0.081 0.000 1.382 437 H HN 0.398 nan 8.280 nan 0.000 0.577 438 I N 1.640 122.289 120.570 0.132 0.000 2.517 438 I HA -0.086 4.063 4.170 -0.036 0.000 0.285 438 I C 1.260 177.405 176.117 0.047 0.000 1.106 438 I CA 0.196 61.546 61.300 0.083 0.000 1.402 438 I CB 1.056 39.097 38.000 0.068 0.000 1.399 438 I HN 0.360 nan 8.210 nan 0.000 0.535 439 E N 3.586 123.808 120.200 0.037 0.000 2.011 439 E HA -0.130 4.198 4.350 -0.036 0.000 0.191 439 E C 0.335 176.940 176.600 0.009 0.000 0.980 439 E CA 1.072 57.483 56.400 0.018 0.000 0.814 439 E CB 0.108 29.816 29.700 0.013 0.000 0.775 439 E HN 0.534 nan 8.360 nan 0.000 0.454 440 D N 0.011 120.412 120.400 0.002 0.000 2.494 440 D HA 0.209 4.827 4.640 -0.036 0.000 0.217 440 D C 0.388 176.688 176.300 -0.001 0.000 1.153 440 D CA -0.068 53.930 54.000 -0.004 0.000 0.954 440 D CB 0.842 41.633 40.800 -0.014 0.000 1.034 440 D HN 0.062 nan 8.370 nan 0.000 0.518 441 A N 3.312 126.134 122.820 0.004 0.000 1.969 441 A HA -0.148 4.151 4.320 -0.036 0.000 0.218 441 A C 1.938 179.523 177.584 0.003 0.000 1.169 441 A CA 0.990 53.031 52.037 0.007 0.000 0.635 441 A CB -0.253 18.752 19.000 0.009 0.000 0.810 441 A HN 0.612 nan 8.150 nan 0.000 0.445 442 E N 0.133 120.332 120.200 -0.003 0.000 2.077 442 E HA -0.157 4.171 4.350 -0.036 0.000 0.193 442 E C 2.081 178.674 176.600 -0.012 0.000 0.989 442 E CA 1.095 57.491 56.400 -0.007 0.000 0.800 442 E CB -0.229 29.465 29.700 -0.009 0.000 0.746 442 E HN 0.527 nan 8.360 nan 0.000 0.452 443 A N 0.451 123.263 122.820 -0.013 0.000 1.969 443 A HA -0.076 4.222 4.320 -0.036 0.000 0.218 443 A C 2.317 179.892 177.584 -0.015 0.000 1.169 443 A CA 1.103 53.129 52.037 -0.019 0.000 0.635 443 A CB -0.291 18.694 19.000 -0.025 0.000 0.810 443 A HN 0.218 nan 8.150 nan 0.000 0.445 444 V N -0.165 119.747 119.914 -0.004 0.000 2.346 444 V HA -0.209 3.889 4.120 -0.036 0.000 0.244 444 V C 2.470 178.572 176.094 0.013 0.000 1.037 444 V CA 1.977 64.285 62.300 0.013 0.000 1.029 444 V CB -0.637 31.202 31.823 0.027 0.000 0.663 444 V HN 0.747 nan 8.190 nan 0.000 0.454 445 E N 0.410 120.613 120.200 0.005 0.000 2.097 445 E HA -0.354 3.975 4.350 -0.036 0.000 0.196 445 E C 2.279 178.871 176.600 -0.014 0.000 1.000 445 E CA 2.078 58.479 56.400 0.001 0.000 0.804 445 E CB -0.096 29.604 29.700 0.000 0.000 0.740 445 E HN 0.773 nan 8.360 nan 0.000 0.454 446 Q N 0.400 120.182 119.800 -0.029 0.000 2.050 446 Q HA -0.208 4.110 4.340 -0.036 0.000 0.202 446 Q C 2.376 178.313 176.000 -0.104 0.000 0.980 446 Q CA 1.589 57.355 55.803 -0.062 0.000 0.840 446 Q CB -0.352 28.351 28.738 -0.058 0.000 0.898 446 Q HN 0.347 nan 8.270 nan 0.000 0.424 447 L N 1.431 122.612 121.223 -0.070 0.000 2.042 447 L HA -0.189 4.130 4.340 -0.036 0.000 0.210 447 L C 2.621 179.462 176.870 -0.048 0.000 1.076 447 L CA 2.349 57.151 54.840 -0.064 0.000 0.749 447 L CB -0.851 41.230 42.059 0.038 0.000 0.893 447 L HN 0.345 nan 8.230 nan 0.000 0.432 448 R N -0.536 119.962 120.500 -0.004 0.000 2.081 448 R HA -0.172 4.147 4.340 -0.036 0.000 0.235 448 R C 2.140 178.458 176.300 0.029 0.000 1.131 448 R CA 1.767 57.881 56.100 0.024 0.000 0.960 448 R CB -0.244 30.072 30.300 0.025 0.000 0.856 448 R HN 0.550 nan 8.270 nan 0.000 0.436 449 E N -0.047 120.151 120.200 -0.002 0.000 2.072 449 E HA -0.153 4.176 4.350 -0.036 0.000 0.191 449 E C 1.962 178.537 176.600 -0.042 0.000 0.985 449 E CA 1.162 57.572 56.400 0.016 0.000 0.801 449 E CB -0.081 29.608 29.700 -0.019 0.000 0.750 449 E HN 0.488 nan 8.360 nan 0.000 0.452 450 A N 0.918 123.623 122.820 -0.193 0.000 1.902 450 A HA -0.141 4.157 4.320 -0.036 0.000 0.217 450 A C 2.140 179.626 177.584 -0.165 0.000 1.181 450 A CA 1.022 52.826 52.037 -0.388 0.000 0.623 450 A CB -0.519 17.844 19.000 -1.062 0.000 0.818 450 A HN 0.130 nan 8.150 nan 0.000 0.443 451 L N -1.717 119.490 121.223 -0.027 0.000 2.156 451 L HA -0.141 4.177 4.340 -0.036 0.000 0.208 451 L C 2.554 179.527 176.870 0.171 0.000 1.095 451 L CA 1.414 56.349 54.840 0.158 0.000 0.770 451 L CB -0.599 41.562 42.059 0.169 0.000 0.914 451 L HN 0.639 nan 8.230 nan 0.000 0.439 452 H N -0.072 119.013 119.070 0.024 0.000 2.299 452 H HA -0.223 4.311 4.556 -0.036 0.000 0.302 452 H C 2.254 177.604 175.328 0.037 0.000 1.078 452 H CA 1.594 57.660 56.048 0.029 0.000 1.323 452 H CB 0.466 30.235 29.762 0.013 0.000 1.381 452 H HN 0.229 nan 8.280 nan 0.000 0.498 453 E N 1.052 121.224 120.200 -0.047 0.000 2.049 453 E HA -0.185 4.143 4.350 -0.036 0.000 0.198 453 E C 2.281 178.888 176.600 0.013 0.000 1.007 453 E CA 1.707 58.052 56.400 -0.092 0.000 0.809 453 E CB -0.584 29.076 29.700 -0.068 0.000 0.749 453 E HN 0.522 nan 8.360 nan 0.000 0.450 454 A N 0.255 123.131 122.820 0.095 0.000 1.940 454 A HA -0.168 4.130 4.320 -0.036 0.000 0.219 454 A C 2.245 179.923 177.584 0.157 0.000 1.176 454 A CA 1.687 53.818 52.037 0.156 0.000 0.631 454 A CB -0.794 18.352 19.000 0.242 0.000 0.814 454 A HN 0.409 nan 8.150 nan 0.000 0.446 455 L N -0.703 120.607 121.223 0.145 0.000 2.156 455 L HA 0.026 4.344 4.340 -0.036 0.000 0.208 455 L C 2.156 179.121 176.870 0.159 0.000 1.095 455 L CA 1.336 56.274 54.840 0.162 0.000 0.770 455 L CB -0.297 41.861 42.059 0.166 0.000 0.914 455 L HN 0.381 nan 8.230 nan 0.000 0.439 456 L N -0.813 120.455 121.223 0.075 0.000 2.072 456 L HA -0.154 4.165 4.340 -0.036 0.000 0.205 456 L C 2.426 179.324 176.870 0.046 0.000 1.079 456 L CA 1.286 56.141 54.840 0.025 0.000 0.752 456 L CB -0.458 41.543 42.059 -0.096 0.000 0.906 456 L HN 0.333 nan 8.230 nan 0.000 0.436 457 E N -0.941 119.295 120.200 0.059 0.000 2.150 457 E HA -0.245 4.084 4.350 -0.036 0.000 0.193 457 E C 1.918 178.564 176.600 0.077 0.000 0.985 457 E CA 1.029 57.463 56.400 0.057 0.000 0.814 457 E CB -0.073 29.666 29.700 0.066 0.000 0.752 457 E HN 0.439 nan 8.360 nan 0.000 0.466 458 Y N 2.064 122.383 120.300 0.031 0.000 2.163 458 Y HA -0.169 4.359 4.550 -0.036 0.000 0.288 458 Y C 2.069 177.987 175.900 0.030 0.000 1.136 458 Y CA 1.396 59.517 58.100 0.035 0.000 1.147 458 Y CB 0.269 38.756 38.460 0.045 0.000 0.987 458 Y HN -0.109 nan 8.280 nan 0.000 0.509 459 E N 0.301 120.567 120.200 0.109 0.000 2.208 459 E HA -0.110 4.218 4.350 -0.036 0.000 0.193 459 E C 2.248 178.822 176.600 -0.043 0.000 0.988 459 E CA 0.841 57.264 56.400 0.038 0.000 0.828 459 E CB -0.480 29.287 29.700 0.112 0.000 0.763 459 E HN 0.594 nan 8.360 nan 0.000 0.478 460 A N 1.777 124.575 122.820 -0.037 0.000 1.832 460 A HA 0.058 4.356 4.320 -0.036 0.000 0.214 460 A C 1.714 179.252 177.584 -0.077 0.000 1.200 460 A CA 1.452 53.464 52.037 -0.042 0.000 0.610 460 A CB -1.053 17.932 19.000 -0.024 0.000 0.842 460 A HN 0.273 nan 8.150 nan 0.000 0.444 472 R N 1.021 121.540 120.500 0.032 0.000 2.236 472 R HA 0.060 4.378 4.340 -0.036 0.000 0.208 472 R C 1.928 178.254 176.300 0.044 0.000 1.036 472 R CA 0.748 56.869 56.100 0.035 0.000 1.001 472 R CB 0.090 30.406 30.300 0.027 0.000 0.896 472 R HN -0.112 nan 8.270 nan 0.000 0.464 473 R N 1.025 121.554 120.500 0.048 0.000 2.073 473 R HA -0.062 4.257 4.340 -0.036 0.000 0.234 473 R C 1.872 178.216 176.300 0.074 0.000 1.134 473 R CA 2.006 58.142 56.100 0.059 0.000 0.952 473 R CB -0.652 29.688 30.300 0.065 0.000 0.850 473 R HN 0.179 nan 8.270 nan 0.000 0.433 474 A N -0.563 122.310 122.820 0.087 0.000 1.902 474 A HA -0.014 4.284 4.320 -0.036 0.000 0.217 474 A C 2.382 180.023 177.584 0.094 0.000 1.181 474 A CA 1.682 53.784 52.037 0.109 0.000 0.623 474 A CB -1.365 17.716 19.000 0.135 0.000 0.818 474 A HN 0.528 nan 8.150 nan 0.000 0.443 475 G N -0.740 108.109 108.800 0.081 0.000 2.432 475 G HA2 -0.202 3.736 3.960 -0.036 0.000 0.219 475 G HA3 -0.202 3.736 3.960 -0.036 0.000 0.219 475 G C 1.738 176.662 174.900 0.040 0.000 1.135 475 G CA 0.820 45.955 45.100 0.059 0.000 0.767 475 G HN 0.568 nan 8.290 nan 0.000 0.550 476 R N -0.361 120.164 120.500 0.041 0.000 2.115 476 R HA 0.119 4.438 4.340 -0.036 0.000 0.230 476 R C 2.496 178.815 176.300 0.031 0.000 1.111 476 R CA 0.670 56.790 56.100 0.032 0.000 0.976 476 R CB -0.303 30.017 30.300 0.032 0.000 0.870 476 R HN 0.342 nan 8.270 nan 0.000 0.445 477 L N 0.323 121.571 121.223 0.041 0.000 2.109 477 L HA -0.104 4.214 4.340 -0.036 0.000 0.207 477 L C 2.233 179.120 176.870 0.028 0.000 1.086 477 L CA 0.919 55.783 54.840 0.040 0.000 0.760 477 L CB -0.362 41.729 42.059 0.054 0.000 0.910 477 L HN 0.191 nan 8.230 nan 0.000 0.437 478 L N -0.297 120.940 121.223 0.024 0.000 2.131 478 L HA -0.199 4.119 4.340 -0.036 0.000 0.210 478 L C 2.283 179.152 176.870 -0.001 0.000 1.092 478 L CA 1.034 55.874 54.840 0.001 0.000 0.759 478 L CB -0.385 41.662 42.059 -0.020 0.000 0.903 478 L HN 0.305 nan 8.230 nan 0.000 0.435 479 L N -0.207 121.020 121.223 0.007 0.000 2.622 479 L HA -0.087 4.232 4.340 -0.036 0.000 0.233 479 L C 2.370 179.242 176.870 0.003 0.000 1.156 479 L CA 1.018 55.861 54.840 0.004 0.000 0.866 479 L CB -0.442 41.622 42.059 0.008 0.000 0.980 479 L HN 0.405 nan 8.230 nan 0.000 0.448 480 T N -4.550 110.007 114.554 0.005 0.000 3.044 480 T HA 0.086 4.415 4.350 -0.036 0.000 0.250 480 T C 1.714 176.414 174.700 0.001 0.000 1.081 480 T CA -0.062 62.040 62.100 0.003 0.000 1.040 480 T CB 0.004 68.876 68.868 0.007 0.000 0.962 480 T HN 0.171 nan 8.240 nan 0.000 0.506 481 L N 1.042 122.266 121.223 0.001 0.000 2.079 481 L HA 0.027 4.346 4.340 -0.036 0.000 0.210 481 L C -0.414 176.454 176.870 -0.003 0.000 1.081 481 L CA 1.395 56.234 54.840 -0.001 0.000 0.752 481 L CB -1.511 40.546 42.059 -0.004 0.000 0.896 481 L HN 0.258 nan 8.230 nan 0.000 0.433 482 P HA -0.197 nan 4.420 nan 0.000 0.215 482 P C 1.762 179.059 177.300 -0.005 0.000 1.153 482 P CA 1.116 64.214 63.100 -0.003 0.000 0.853 482 P CB 0.060 31.758 31.700 -0.003 0.000 0.788 483 L N -0.950 120.269 121.223 -0.006 0.000 2.093 483 L HA -0.089 4.230 4.340 -0.036 0.000 0.208 483 L C 2.133 178.996 176.870 -0.012 0.000 1.085 483 L CA 1.489 56.323 54.840 -0.009 0.000 0.755 483 L CB -1.432 40.621 42.059 -0.010 0.000 0.904 483 L HN -0.147 nan 8.230 nan 0.000 0.435 484 L N -0.188 121.028 121.223 -0.012 0.000 2.042 484 L HA -0.221 4.098 4.340 -0.036 0.000 0.210 484 L C 2.730 179.588 176.870 -0.021 0.000 1.076 484 L CA 2.061 56.891 54.840 -0.017 0.000 0.749 484 L CB -0.655 41.397 42.059 -0.011 0.000 0.893 484 L HN 0.358 nan 8.230 nan 0.000 0.432 485 R N -1.007 119.485 120.500 -0.013 0.000 2.075 485 R HA -0.206 4.112 4.340 -0.036 0.000 0.232 485 R C 2.446 178.738 176.300 -0.014 0.000 1.126 485 R CA 1.766 57.859 56.100 -0.012 0.000 0.963 485 R CB -0.367 29.932 30.300 -0.001 0.000 0.858 485 R HN 0.624 nan 8.270 nan 0.000 0.435 486 Q N -0.434 119.360 119.800 -0.010 0.000 2.084 486 Q HA -0.142 4.176 4.340 -0.036 0.000 0.202 486 Q C 1.472 177.465 176.000 -0.012 0.000 0.978 486 Q CA 2.280 58.078 55.803 -0.008 0.000 0.844 486 Q CB 0.043 28.778 28.738 -0.006 0.000 0.898 486 Q HN 0.360 nan 8.270 nan 0.000 0.426 487 T N 0.479 115.023 114.554 -0.017 0.000 2.777 487 T HA -0.065 4.263 4.350 -0.036 0.000 0.266 487 T C 1.807 176.491 174.700 -0.026 0.000 1.040 487 T CA 1.145 63.233 62.100 -0.020 0.000 1.141 487 T CB -0.360 68.494 68.868 -0.024 0.000 0.868 487 T HN 0.457 nan 8.240 nan 0.000 0.444 488 A N 1.471 124.266 122.820 -0.042 0.000 1.933 488 A HA 0.147 4.446 4.320 -0.036 0.000 0.218 488 A C 2.624 180.174 177.584 -0.057 0.000 1.175 488 A CA 1.741 53.733 52.037 -0.074 0.000 0.628 488 A CB -1.340 17.595 19.000 -0.108 0.000 0.814 488 A HN 0.506 nan 8.150 nan 0.000 0.444 489 G N -0.235 108.548 108.800 -0.029 0.000 2.418 489 G HA2 -0.234 3.705 3.960 -0.036 0.000 0.217 489 G HA3 -0.234 3.705 3.960 -0.036 0.000 0.217 489 G C 1.677 176.588 174.900 0.019 0.000 1.158 489 G CA 1.125 46.223 45.100 -0.003 0.000 0.771 489 G HN 0.579 nan 8.290 nan 0.000 0.545 490 K N -0.113 120.295 120.400 0.013 0.000 2.026 490 K HA -0.012 4.287 4.320 -0.036 0.000 0.208 490 K C 2.599 179.229 176.600 0.050 0.000 1.048 490 K CA 1.098 57.400 56.287 0.025 0.000 0.929 490 K CB -0.313 32.190 32.500 0.004 0.000 0.713 490 K HN 0.201 nan 8.250 nan 0.000 0.439 491 V N 1.541 121.479 119.914 0.039 0.000 2.295 491 V HA -0.239 3.859 4.120 -0.036 0.000 0.246 491 V C 2.190 178.412 176.094 0.214 0.000 1.049 491 V CA 1.381 63.737 62.300 0.093 0.000 1.024 491 V CB -0.404 31.458 31.823 0.065 0.000 0.648 491 V HN 0.238 nan 8.190 nan 0.000 0.447 492 L N 0.733 122.034 121.223 0.130 0.000 2.012 492 L HA -0.115 4.203 4.340 -0.036 0.000 0.210 492 L C 2.518 179.539 176.870 0.252 0.000 1.073 492 L CA 2.398 57.349 54.840 0.184 0.000 0.748 492 L CB -1.236 40.865 42.059 0.071 0.000 0.891 492 L HN 0.278 nan 8.230 nan 0.000 0.431 493 A N -1.844 121.076 122.820 0.168 0.000 1.933 493 A HA -0.300 3.998 4.320 -0.036 0.000 0.218 493 A C 2.239 179.924 177.584 0.168 0.000 1.175 493 A CA 1.766 53.899 52.037 0.161 0.000 0.628 493 A CB -0.935 18.118 19.000 0.088 0.000 0.814 493 A HN 0.684 nan 8.150 nan 0.000 0.444 494 H N -1.512 117.572 119.070 0.023 0.000 2.290 494 H HA -0.152 4.389 4.556 -0.025 0.000 0.298 494 H C 1.557 176.790 175.328 -0.158 0.000 1.087 494 H CA 2.456 58.425 56.048 -0.131 0.000 1.291 494 H CB -0.325 29.252 29.762 -0.308 0.000 1.369 494 H HN 0.446 nan 8.280 nan 0.000 0.492 495 F N -1.107 118.905 119.950 0.103 0.000 2.325 495 F HA -0.076 4.445 4.527 -0.011 0.000 0.299 495 F C 2.173 178.034 175.800 0.102 0.000 1.090 495 F CA 0.934 58.971 58.000 0.061 0.000 1.392 495 F CB -0.678 38.380 39.000 0.097 0.000 1.053 495 F HN 0.245 nan 8.300 nan 0.000 0.521 496 Y N 0.582 121.010 120.300 0.213 0.000 2.181 496 Y HA -0.124 4.400 4.550 -0.043 0.000 0.288 496 Y C 2.463 178.398 175.900 0.059 0.000 1.146 496 Y CA 1.673 59.864 58.100 0.151 0.000 1.164 496 Y CB -0.802 37.739 38.460 0.136 0.000 0.982 496 Y HN -0.001 nan 8.280 nan 0.000 0.515 497 G N -0.944 107.893 108.800 0.063 0.000 2.421 497 G HA2 -0.174 3.764 3.960 -0.036 0.000 0.217 497 G HA3 -0.174 3.764 3.960 -0.036 0.000 0.217 497 G C 1.633 176.429 174.900 -0.173 0.000 1.143 497 G CA 1.084 46.146 45.100 -0.064 0.000 0.784 497 G HN 0.358 nan 8.290 nan 0.000 0.541 498 V N 0.202 119.979 119.914 -0.228 0.000 2.307 498 V HA 0.003 4.102 4.120 -0.036 0.000 0.245 498 V C 1.548 177.587 176.094 -0.092 0.000 1.045 498 V CA 1.491 63.675 62.300 -0.195 0.000 1.024 498 V CB -0.556 31.123 31.823 -0.240 0.000 0.651 498 V HN 0.603 nan 8.190 nan 0.000 0.449 499 K N 0.151 120.519 120.400 -0.053 0.000 3.653 499 K HA -0.231 4.067 4.320 -0.036 0.000 0.275 499 K C -0.466 176.143 176.600 0.015 0.000 0.962 499 K CA -0.126 56.132 56.287 -0.050 0.000 0.773 499 K CB -1.151 31.254 32.500 -0.159 0.000 1.463 499 K HN 0.298 nan 8.250 nan 0.000 0.450 500 L N 2.912 124.198 121.223 0.105 0.000 2.534 500 L HA 0.026 4.344 4.340 -0.036 0.000 0.271 500 L C 0.553 177.467 176.870 0.074 0.000 1.178 500 L CA 1.316 56.224 54.840 0.113 0.000 0.907 500 L CB -0.039 42.148 42.059 0.214 0.000 1.164 500 L HN 0.588 nan 8.230 nan 0.000 0.482 501 E N 3.447 123.670 120.200 0.040 0.000 2.791 501 E HA -0.262 4.066 4.350 -0.036 0.000 0.271 501 E C 0.967 177.564 176.600 -0.006 0.000 1.044 501 E CA 0.592 57.003 56.400 0.017 0.000 0.814 501 E CB -1.750 27.965 29.700 0.025 0.000 1.400 501 E HN 1.259 nan 8.360 nan 0.000 0.423 502 G N -0.048 108.744 108.800 -0.014 0.000 2.157 502 G HA2 -0.345 3.593 3.960 -0.036 0.000 0.248 502 G HA3 -0.345 3.593 3.960 -0.036 0.000 0.248 502 G C -0.006 174.864 174.900 -0.050 0.000 0.979 502 G CA 0.556 45.634 45.100 -0.036 0.000 0.650 502 G HN 0.215 nan 8.290 nan 0.000 0.529 503 K N 0.444 120.827 120.400 -0.029 0.000 2.323 503 K HA 0.598 4.897 4.320 -0.036 0.000 0.259 503 K C 0.074 176.689 176.600 0.025 0.000 0.947 503 K CA -0.910 55.357 56.287 -0.033 0.000 0.819 503 K CB 2.918 35.399 32.500 -0.033 0.000 1.109 503 K HN 0.022 nan 8.250 nan 0.000 0.429 504 V N 5.100 125.042 119.914 0.047 0.000 2.508 504 V HA 0.022 4.121 4.120 -0.036 0.000 0.281 504 V C -1.514 174.705 176.094 0.208 0.000 1.041 504 V CA -1.333 61.050 62.300 0.138 0.000 1.016 504 V CB 0.973 32.929 31.823 0.223 0.000 0.984 504 V HN 0.652 nan 8.190 nan 0.000 0.478 505 P HA -0.226 nan 4.420 nan 0.000 0.216 505 P C 1.823 179.198 177.300 0.124 0.000 1.150 505 P CA 1.383 64.643 63.100 0.266 0.000 0.843 505 P CB 0.085 32.119 31.700 0.555 0.000 0.787 506 M N -1.610 118.123 119.600 0.220 0.000 2.108 506 M HA -0.247 4.212 4.480 -0.036 0.000 0.261 506 M C 2.214 178.606 176.300 0.153 0.000 1.066 506 M CA 1.861 57.237 55.300 0.126 0.000 1.107 506 M CB -0.564 32.181 32.600 0.241 0.000 1.356 506 M HN -0.020 nan 8.290 nan 0.000 0.406 507 H N 0.570 119.716 119.070 0.127 0.000 2.470 507 H HA -0.015 4.520 4.556 -0.037 0.000 0.289 507 H C 1.572 176.922 175.328 0.038 0.000 1.033 507 H CA 1.395 57.520 56.048 0.129 0.000 1.331 507 H CB 0.106 29.925 29.762 0.096 0.000 1.414 507 H HN 0.468 nan 8.280 nan 0.000 0.545 508 K N -0.230 120.246 120.400 0.126 0.000 2.044 508 K HA -0.065 4.233 4.320 -0.036 0.000 0.204 508 K C 2.245 178.743 176.600 -0.171 0.000 1.049 508 K CA 0.760 57.024 56.287 -0.039 0.000 0.945 508 K CB 0.006 32.413 32.500 -0.155 0.000 0.724 508 K HN 0.054 nan 8.250 nan 0.000 0.440 509 L N 0.833 121.846 121.223 -0.350 0.000 1.989 509 L HA -0.153 4.166 4.340 -0.036 0.000 0.211 509 L C 2.041 178.720 176.870 -0.318 0.000 1.071 509 L CA 1.668 56.185 54.840 -0.540 0.000 0.749 509 L CB -0.404 41.091 42.059 -0.939 0.000 0.890 509 L HN 0.077 nan 8.230 nan 0.000 0.431 510 F N -0.888 118.954 119.950 -0.180 0.000 2.120 510 F HA -0.303 4.202 4.527 -0.037 0.000 0.300 510 F C 2.254 177.995 175.800 -0.098 0.000 1.095 510 F CA 1.400 59.321 58.000 -0.132 0.000 1.249 510 F CB -0.311 38.600 39.000 -0.149 0.000 0.995 510 F HN 0.060 nan 8.300 nan 0.000 0.480 511 L N -0.667 120.627 121.223 0.119 0.000 2.093 511 L HA -0.180 4.138 4.340 -0.036 0.000 0.208 511 L C 2.427 179.307 176.870 0.016 0.000 1.085 511 L CA 1.024 55.906 54.840 0.069 0.000 0.755 511 L CB -0.552 41.563 42.059 0.092 0.000 0.904 511 L HN 0.079 nan 8.230 nan 0.000 0.435 512 E N -0.088 120.091 120.200 -0.035 0.000 2.107 512 E HA -0.126 4.202 4.350 -0.036 0.000 0.191 512 E C 2.278 178.854 176.600 -0.039 0.000 0.982 512 E CA 1.017 57.382 56.400 -0.059 0.000 0.809 512 E CB -0.050 29.576 29.700 -0.123 0.000 0.756 512 E HN 0.470 nan 8.360 nan 0.000 0.459 513 M N -0.075 119.500 119.600 -0.042 0.000 2.117 513 M HA -0.176 4.282 4.480 -0.036 0.000 0.262 513 M C 2.332 178.656 176.300 0.040 0.000 1.065 513 M CA 0.898 56.199 55.300 0.000 0.000 1.114 513 M CB -0.300 32.299 32.600 -0.001 0.000 1.361 513 M HN 0.077 nan 8.290 nan 0.000 0.408 514 L N 0.756 122.009 121.223 0.051 0.000 1.990 514 L HA -0.231 4.088 4.340 -0.036 0.000 0.213 514 L C 2.242 179.127 176.870 0.025 0.000 1.072 514 L CA 1.989 56.854 54.840 0.042 0.000 0.755 514 L CB -0.490 41.591 42.059 0.037 0.000 0.889 514 L HN 0.268 nan 8.230 nan 0.000 0.432 515 E N -1.042 119.167 120.200 0.016 0.000 2.085 515 E HA -0.220 4.108 4.350 -0.036 0.000 0.194 515 E C 1.859 178.468 176.600 0.014 0.000 0.994 515 E CA 1.134 57.540 56.400 0.011 0.000 0.801 515 E CB -0.263 29.439 29.700 0.003 0.000 0.743 515 E HN 0.596 nan 8.360 nan 0.000 0.453 516 A N -0.059 122.771 122.820 0.017 0.000 2.238 516 A HA 0.114 4.412 4.320 -0.036 0.000 0.208 516 A C 0.794 178.400 177.584 0.037 0.000 1.177 516 A CA 0.338 52.390 52.037 0.026 0.000 0.804 516 A CB -0.026 18.990 19.000 0.028 0.000 0.823 516 A HN 0.087 nan 8.150 nan 0.000 0.482 517 M N 0.000 119.620 119.600 0.034 0.000 2.572 517 M HA 0.000 4.458 4.480 -0.036 0.000 0.227 517 M CA 0.000 55.321 55.300 0.035 0.000 0.988 517 M CB 0.000 32.627 32.600 0.044 0.000 1.302 517 M HN 0.000 nan 8.290 nan 0.000 0.411