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 1xqc_1_D DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEXXXXXX XXXXSMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLESAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK SVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFXXSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLX XXXXXXXXPL YDLLLEMLDA HR 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 307 A HA 0.000 nan 4.320 nan 0.000 0.244 307 A C 0.000 177.599 177.584 0.025 0.000 1.274 307 A CA 0.000 52.047 52.037 0.016 0.000 0.836 307 A CB 0.000 19.005 19.000 0.008 0.000 0.831 308 L N 2.140 123.377 121.223 0.023 0.000 2.818 308 L HA 0.316 4.655 4.340 -0.000 0.000 0.243 308 L C 1.423 178.295 176.870 0.002 0.000 1.185 308 L CA 1.413 56.266 54.840 0.021 0.000 0.988 308 L CB 0.769 42.848 42.059 0.034 0.000 1.292 308 L HN 0.609 nan 8.230 nan 0.000 0.519 309 S N -2.142 113.555 115.700 -0.005 0.000 2.629 309 S HA 0.349 4.819 4.470 -0.000 0.000 0.236 309 S C 0.443 175.033 174.600 -0.018 0.000 1.010 309 S CA -0.408 57.785 58.200 -0.011 0.000 0.981 309 S CB -0.094 63.100 63.200 -0.010 0.000 0.919 309 S HN 0.168 nan 8.310 nan 0.000 0.514 310 L N 2.088 123.298 121.223 -0.022 0.000 2.417 310 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 310 L C 1.068 177.910 176.870 -0.046 0.000 1.158 310 L CA -0.336 54.485 54.840 -0.032 0.000 0.819 310 L CB 0.856 42.895 42.059 -0.034 0.000 1.112 310 L HN 0.142 nan 8.230 nan 0.000 0.458 311 T N 1.049 115.569 114.554 -0.056 0.000 2.813 311 T HA 0.233 4.583 4.350 -0.000 0.000 0.297 311 T C 1.160 175.783 174.700 -0.129 0.000 1.036 311 T CA 0.216 62.262 62.100 -0.089 0.000 1.044 311 T CB 1.350 70.172 68.868 -0.077 0.000 0.993 311 T HN 0.720 nan 8.240 nan 0.000 0.535 312 A N 2.429 125.109 122.820 -0.233 0.000 1.883 312 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 312 A C 2.048 179.512 177.584 -0.200 0.000 1.186 312 A CA 2.123 53.980 52.037 -0.300 0.000 0.624 312 A CB -0.879 17.703 19.000 -0.696 0.000 0.822 312 A HN 0.901 nan 8.150 nan 0.000 0.444 313 D N -0.601 119.690 120.400 -0.183 0.000 2.144 313 D HA -0.148 4.491 4.640 -0.000 0.000 0.199 313 D C 2.178 178.457 176.300 -0.035 0.000 0.984 313 D CA 1.463 55.433 54.000 -0.050 0.000 0.834 313 D CB -0.367 40.433 40.800 0.001 0.000 0.955 313 D HN 0.648 nan 8.370 nan 0.000 0.465 314 Q N -0.541 119.230 119.800 -0.048 0.000 2.123 314 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 314 Q C 2.082 178.062 176.000 -0.034 0.000 0.966 314 Q CA 0.737 56.521 55.803 -0.032 0.000 0.845 314 Q CB -0.075 28.644 28.738 -0.032 0.000 0.907 314 Q HN 0.182 nan 8.270 nan 0.000 0.439 315 M N 0.285 119.856 119.600 -0.049 0.000 2.073 315 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 315 M C 1.912 178.191 176.300 -0.035 0.000 1.070 315 M CA 1.676 56.948 55.300 -0.047 0.000 1.103 315 M CB -0.434 32.131 32.600 -0.058 0.000 1.321 315 M HN 0.005 nan 8.290 nan 0.000 0.405 316 V N -0.504 119.392 119.914 -0.029 0.000 2.343 316 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 316 V C 2.434 178.529 176.094 0.001 0.000 1.051 316 V CA 2.083 64.376 62.300 -0.011 0.000 1.036 316 V CB -0.969 30.858 31.823 0.006 0.000 0.654 316 V HN 0.586 nan 8.190 nan 0.000 0.451 317 S N -0.281 115.420 115.700 0.001 0.000 2.371 317 S HA -0.076 4.393 4.470 -0.000 0.000 0.224 317 S C 2.231 176.838 174.600 0.011 0.000 1.029 317 S CA 1.224 59.430 58.200 0.010 0.000 0.978 317 S CB -0.375 62.830 63.200 0.008 0.000 0.833 317 S HN 0.633 nan 8.310 nan 0.000 0.466 318 A N 1.255 124.074 122.820 -0.002 0.000 1.940 318 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 318 A C 2.070 179.656 177.584 0.003 0.000 1.176 318 A CA 1.245 53.278 52.037 -0.007 0.000 0.631 318 A CB -0.643 18.341 19.000 -0.026 0.000 0.814 318 A HN 0.473 nan 8.150 nan 0.000 0.446 319 L N -1.050 120.177 121.223 0.007 0.000 2.095 319 L HA -0.093 4.247 4.340 -0.000 0.000 0.204 319 L C 2.348 179.265 176.870 0.078 0.000 1.080 319 L CA 0.339 55.202 54.840 0.038 0.000 0.759 319 L CB -0.406 41.660 42.059 0.012 0.000 0.914 319 L HN 0.257 nan 8.230 nan 0.000 0.439 320 L N -0.034 121.220 121.223 0.052 0.000 2.046 320 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 320 L C 2.137 179.054 176.870 0.078 0.000 1.077 320 L CA 1.893 56.771 54.840 0.064 0.000 0.747 320 L CB -1.238 40.852 42.059 0.052 0.000 0.896 320 L HN 0.300 nan 8.230 nan 0.000 0.432 321 D N -0.721 119.718 120.400 0.064 0.000 2.178 321 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 321 D C 2.004 178.358 176.300 0.090 0.000 0.980 321 D CA 1.069 55.107 54.000 0.065 0.000 0.842 321 D CB 0.259 41.085 40.800 0.043 0.000 0.948 321 D HN 0.294 nan 8.370 nan 0.000 0.472 322 A N -0.044 122.847 122.820 0.117 0.000 2.169 322 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 322 A C 0.814 178.581 177.584 0.306 0.000 1.153 322 A CA 0.095 52.247 52.037 0.192 0.000 0.756 322 A CB -0.070 19.026 19.000 0.160 0.000 0.813 322 A HN 0.057 nan 8.150 nan 0.000 0.471 323 E N 1.588 121.915 120.200 0.212 0.000 2.652 323 E HA 0.064 4.414 4.350 -0.000 0.000 0.255 323 E C -2.153 174.511 176.600 0.106 0.000 0.952 323 E CA -0.985 55.490 56.400 0.126 0.000 0.947 323 E CB 0.165 29.925 29.700 0.101 0.000 0.912 323 E HN 0.306 nan 8.360 nan 0.000 0.489 324 P HA 0.186 nan 4.420 nan 0.000 0.272 324 P C -2.370 174.965 177.300 0.058 0.000 1.240 324 P CA -1.031 62.115 63.100 0.077 0.000 0.791 324 P CB -0.358 31.336 31.700 -0.010 0.000 0.978 325 P HA 0.231 nan 4.420 nan 0.000 0.272 325 P C -0.341 176.934 177.300 -0.041 0.000 1.240 325 P CA -0.038 63.075 63.100 0.022 0.000 0.791 325 P CB 0.362 32.077 31.700 0.025 0.000 0.978 326 I N 1.414 121.974 120.570 -0.016 0.000 2.337 326 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 326 I C 0.612 176.690 176.117 -0.065 0.000 1.046 326 I CA -0.342 60.924 61.300 -0.056 0.000 1.324 326 I CB 0.064 38.025 38.000 -0.064 0.000 1.409 326 I HN 0.098 nan 8.210 nan 0.000 0.494 327 L N 6.307 127.475 121.223 -0.091 0.000 2.469 327 L HA 0.399 4.739 4.340 -0.000 0.000 0.253 327 L C -0.843 175.989 176.870 -0.062 0.000 1.143 327 L CA -0.721 54.107 54.840 -0.020 0.000 0.804 327 L CB 0.545 42.566 42.059 -0.062 0.000 1.214 327 L HN 0.358 nan 8.230 nan 0.000 0.476 328 Y N -0.753 119.540 120.300 -0.012 0.000 2.468 328 Y HA 0.246 4.795 4.550 -0.000 0.000 0.342 328 Y C 0.442 176.347 175.900 0.008 0.000 1.021 328 Y CA -0.377 57.726 58.100 0.004 0.000 1.079 328 Y CB 2.078 40.541 38.460 0.004 0.000 1.226 328 Y HN 0.405 nan 8.280 nan 0.000 0.460 329 S N 2.056 117.840 115.700 0.140 0.000 2.549 329 S HA 0.141 4.611 4.470 -0.000 0.000 0.279 329 S C -0.088 174.571 174.600 0.097 0.000 1.321 329 S CA -0.569 57.684 58.200 0.089 0.000 1.054 329 S CB 0.116 63.349 63.200 0.055 0.000 0.899 329 S HN 0.631 nan 8.310 nan 0.000 0.497 342 M N 3.236 122.822 119.600 -0.024 0.000 2.175 342 M HA 0.163 4.643 4.480 -0.000 0.000 0.264 342 M C 1.659 177.920 176.300 -0.065 0.000 1.063 342 M CA 1.903 57.175 55.300 -0.046 0.000 1.119 342 M CB -0.497 32.076 32.600 -0.045 0.000 1.377 342 M HN 0.695 nan 8.290 nan 0.000 0.415 343 M N -0.137 119.442 119.600 -0.034 0.000 2.229 343 M HA 0.101 4.581 4.480 -0.000 0.000 0.264 343 M C 1.913 178.201 176.300 -0.021 0.000 1.063 343 M CA 1.839 57.127 55.300 -0.020 0.000 1.114 343 M CB -1.297 31.321 32.600 0.031 0.000 1.387 343 M HN 0.334 nan 8.290 nan 0.000 0.420 344 G N -0.209 108.581 108.800 -0.017 0.000 2.422 344 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 344 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 344 G C 1.510 176.399 174.900 -0.019 0.000 1.140 344 G CA 0.805 45.897 45.100 -0.012 0.000 0.775 344 G HN 0.481 nan 8.290 nan 0.000 0.545 345 L N -0.208 120.995 121.223 -0.033 0.000 2.044 345 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 345 L C 2.890 179.727 176.870 -0.054 0.000 1.075 345 L CA 0.598 55.416 54.840 -0.037 0.000 0.747 345 L CB -0.395 41.635 42.059 -0.048 0.000 0.903 345 L HN 0.193 nan 8.230 nan 0.000 0.435 346 L N -0.914 120.248 121.223 -0.102 0.000 2.093 346 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 346 L C 2.592 179.444 176.870 -0.031 0.000 1.085 346 L CA 1.236 56.000 54.840 -0.127 0.000 0.755 346 L CB -0.837 41.081 42.059 -0.235 0.000 0.904 346 L HN 0.256 nan 8.230 nan 0.000 0.435 347 T N -0.558 113.987 114.554 -0.015 0.000 2.708 347 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 347 T C 1.816 176.520 174.700 0.007 0.000 1.037 347 T CA 1.641 63.745 62.100 0.008 0.000 1.146 347 T CB -0.315 68.554 68.868 0.003 0.000 0.865 347 T HN 0.378 nan 8.240 nan 0.000 0.435 348 N N 1.025 119.727 118.700 0.002 0.000 2.188 348 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 348 N C 2.086 177.606 175.510 0.017 0.000 1.018 348 N CA 0.962 54.016 53.050 0.008 0.000 0.858 348 N CB -0.243 38.250 38.487 0.009 0.000 0.989 348 N HN 0.238 nan 8.380 nan 0.000 0.426 349 L N 1.627 122.861 121.223 0.018 0.000 1.994 349 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 349 L C 2.453 179.344 176.870 0.035 0.000 1.071 349 L CA 2.135 56.992 54.840 0.028 0.000 0.745 349 L CB -1.218 40.860 42.059 0.030 0.000 0.892 349 L HN 0.208 nan 8.230 nan 0.000 0.431 350 A N -0.778 122.069 122.820 0.045 0.000 1.902 350 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 350 A C 2.002 179.604 177.584 0.030 0.000 1.181 350 A CA 1.826 53.905 52.037 0.069 0.000 0.623 350 A CB -0.931 18.137 19.000 0.114 0.000 0.818 350 A HN 0.563 nan 8.150 nan 0.000 0.443 351 D N -0.489 119.910 120.400 -0.001 0.000 2.149 351 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 351 D C 2.168 178.471 176.300 0.005 0.000 0.990 351 D CA 1.189 55.169 54.000 -0.033 0.000 0.839 351 D CB -0.326 40.456 40.800 -0.031 0.000 0.948 351 D HN 0.454 nan 8.370 nan 0.000 0.460 352 R N 0.526 121.047 120.500 0.035 0.000 2.075 352 R HA -0.030 4.309 4.340 -0.000 0.000 0.232 352 R C 2.171 178.541 176.300 0.116 0.000 1.126 352 R CA 0.743 56.892 56.100 0.083 0.000 0.963 352 R CB -0.073 30.267 30.300 0.067 0.000 0.858 352 R HN 0.298 nan 8.270 nan 0.000 0.435 353 E N 0.399 120.623 120.200 0.041 0.000 2.209 353 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 353 E C 1.687 178.339 176.600 0.088 0.000 0.993 353 E CA 0.682 57.096 56.400 0.023 0.000 0.819 353 E CB 0.037 29.745 29.700 0.014 0.000 0.745 353 E HN 0.091 nan 8.360 nan 0.000 0.477 354 L N 0.234 121.494 121.223 0.063 0.000 2.109 354 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 354 L C 2.209 179.109 176.870 0.050 0.000 1.086 354 L CA 1.184 56.038 54.840 0.024 0.000 0.760 354 L CB -0.516 41.487 42.059 -0.092 0.000 0.910 354 L HN -0.011 nan 8.230 nan 0.000 0.437 355 V N -0.724 119.236 119.914 0.077 0.000 2.358 355 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 355 V C 2.500 178.628 176.094 0.056 0.000 1.047 355 V CA 1.615 63.942 62.300 0.046 0.000 1.035 355 V CB -0.812 31.031 31.823 0.033 0.000 0.658 355 V HN 0.521 nan 8.190 nan 0.000 0.452 356 H N -1.021 118.068 119.070 0.032 0.000 2.423 356 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 356 H C 2.276 177.659 175.328 0.092 0.000 1.075 356 H CA 1.832 57.912 56.048 0.055 0.000 1.342 356 H CB 0.055 29.841 29.762 0.040 0.000 1.395 356 H HN 0.373 nan 8.280 nan 0.000 0.530 357 M N 0.693 120.412 119.600 0.198 0.000 2.132 357 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 357 M C 2.002 178.459 176.300 0.261 0.000 1.065 357 M CA 1.309 56.735 55.300 0.210 0.000 1.122 357 M CB -0.052 32.620 32.600 0.119 0.000 1.365 357 M HN 0.078 nan 8.290 nan 0.000 0.411 358 I N 1.604 122.251 120.570 0.129 0.000 2.151 358 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 358 I C 2.075 178.220 176.117 0.047 0.000 1.080 358 I CA 1.529 62.869 61.300 0.066 0.000 1.339 358 I CB -0.743 37.271 38.000 0.023 0.000 1.039 358 I HN 0.405 nan 8.210 nan 0.000 0.409 359 N N -1.018 117.720 118.700 0.064 0.000 2.331 359 N HA -0.207 4.533 4.740 -0.000 0.000 0.180 359 N C 1.669 177.221 175.510 0.069 0.000 1.019 359 N CA 1.007 54.079 53.050 0.036 0.000 0.881 359 N CB -0.321 38.167 38.487 0.002 0.000 0.972 359 N HN 0.522 nan 8.380 nan 0.000 0.435 360 W N 2.493 123.759 121.300 -0.056 0.000 2.363 360 W HA -0.031 4.629 4.660 -0.000 0.000 0.296 360 W C 2.262 178.693 176.519 -0.147 0.000 1.212 360 W CA 1.707 59.008 57.345 -0.073 0.000 1.260 360 W CB -0.294 29.131 29.460 -0.058 0.000 1.131 360 W HN 0.011 nan 8.180 nan 0.000 0.530 361 A N 0.738 123.326 122.820 -0.385 0.000 1.972 361 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 361 A C 2.017 179.144 177.584 -0.762 0.000 1.169 361 A CA 1.587 53.042 52.037 -0.970 0.000 0.635 361 A CB -0.664 17.843 19.000 -0.820 0.000 0.810 361 A HN 0.262 nan 8.150 nan 0.000 0.446 362 K N -0.435 119.784 120.400 -0.302 0.000 2.283 362 K HA -0.043 4.276 4.320 -0.000 0.000 0.202 362 K C 1.447 177.978 176.600 -0.115 0.000 1.048 362 K CA 0.739 56.988 56.287 -0.064 0.000 0.948 362 K CB -0.080 32.413 32.500 -0.011 0.000 0.742 362 K HN 0.443 nan 8.250 nan 0.000 0.458 363 R N 0.510 120.861 120.500 -0.249 0.000 2.334 363 R HA 0.124 4.464 4.340 -0.000 0.000 0.216 363 R C 0.097 176.227 176.300 -0.284 0.000 0.905 363 R CA -0.009 55.966 56.100 -0.210 0.000 1.064 363 R CB 0.536 30.740 30.300 -0.160 0.000 1.046 363 R HN -0.131 nan 8.270 nan 0.000 0.508 364 V N 4.551 124.199 119.914 -0.443 0.000 2.427 364 V HA 0.134 4.254 4.120 -0.000 0.000 0.268 364 V C -2.065 173.927 176.094 -0.171 0.000 1.046 364 V CA -1.786 60.268 62.300 -0.410 0.000 0.970 364 V CB 0.995 32.412 31.823 -0.677 0.000 1.001 364 V HN -0.019 nan 8.190 nan 0.000 0.476 365 P HA 0.180 nan 4.420 nan 0.000 0.261 365 P C 1.029 178.315 177.300 -0.023 0.000 1.183 365 P CA 1.427 64.497 63.100 -0.050 0.000 0.761 365 P CB 0.544 32.217 31.700 -0.047 0.000 0.785 366 G N 2.583 111.393 108.800 0.017 0.000 2.317 366 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.227 366 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.227 366 G C 0.887 175.793 174.900 0.010 0.000 1.042 366 G CA 0.179 45.288 45.100 0.015 0.000 0.623 366 G HN 0.474 nan 8.290 nan 0.000 0.509 367 F N 2.371 122.250 119.950 -0.119 0.000 2.102 367 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 367 F C 2.779 178.542 175.800 -0.061 0.000 1.105 367 F CA 2.982 60.912 58.000 -0.116 0.000 1.239 367 F CB -0.227 38.665 39.000 -0.179 0.000 0.991 367 F HN 0.483 nan 8.300 nan 0.000 0.474 368 V N -2.528 117.404 119.914 0.029 0.000 3.305 368 V HA -0.122 3.998 4.120 -0.000 0.000 0.269 368 V C 1.507 177.565 176.094 -0.059 0.000 1.157 368 V CA 1.654 63.934 62.300 -0.034 0.000 1.157 368 V CB -0.940 30.898 31.823 0.025 0.000 0.772 368 V HN 0.198 nan 8.190 nan 0.000 0.498 369 D N 1.060 121.447 120.400 -0.022 0.000 2.264 369 D HA 0.078 4.717 4.640 -0.000 0.000 0.208 369 D C 1.017 177.297 176.300 -0.033 0.000 0.966 369 D CA 0.708 54.714 54.000 0.010 0.000 0.864 369 D CB -0.071 40.827 40.800 0.164 0.000 0.933 369 D HN 0.463 nan 8.370 nan 0.000 0.499 370 L N 0.722 121.877 121.223 -0.113 0.000 2.466 370 L HA 0.121 4.460 4.340 -0.000 0.000 0.257 370 L C 0.980 177.770 176.870 -0.134 0.000 1.189 370 L CA -0.298 54.454 54.840 -0.147 0.000 0.813 370 L CB 0.397 42.295 42.059 -0.268 0.000 1.118 370 L HN -0.222 nan 8.230 nan 0.000 0.471 371 T N 1.354 115.851 114.554 -0.095 0.000 2.937 371 T HA -0.024 4.325 4.350 -0.000 0.000 0.316 371 T C 1.138 175.819 174.700 -0.031 0.000 1.079 371 T CA -0.354 61.726 62.100 -0.033 0.000 1.131 371 T CB 0.657 69.535 68.868 0.016 0.000 1.000 371 T HN 0.468 nan 8.240 nan 0.000 0.549 372 L N 2.908 124.123 121.223 -0.013 0.000 2.034 372 L HA -0.258 4.082 4.340 -0.000 0.000 0.217 372 L C 2.304 179.131 176.870 -0.072 0.000 1.077 372 L CA 2.032 56.829 54.840 -0.071 0.000 0.769 372 L CB -0.670 41.309 42.059 -0.134 0.000 0.890 372 L HN 0.751 nan 8.230 nan 0.000 0.435 373 H N -1.227 117.875 119.070 0.053 0.000 2.428 373 H HA -0.065 4.491 4.556 -0.000 0.000 0.296 373 H C 1.731 177.166 175.328 0.178 0.000 1.062 373 H CA 1.310 57.430 56.048 0.121 0.000 1.350 373 H CB -0.010 29.812 29.762 0.101 0.000 1.403 373 H HN 0.452 nan 8.280 nan 0.000 0.533 374 D N 0.922 121.465 120.400 0.239 0.000 2.117 374 D HA -0.110 4.529 4.640 -0.000 0.000 0.198 374 D C 2.230 178.680 176.300 0.249 0.000 0.982 374 D CA 0.741 54.921 54.000 0.300 0.000 0.828 374 D CB -0.235 40.566 40.800 0.003 0.000 0.967 374 D HN 0.408 nan 8.370 nan 0.000 0.464 375 Q N 0.129 119.932 119.800 0.006 0.000 2.096 375 Q HA -0.105 4.234 4.340 -0.000 0.000 0.204 375 Q C 2.303 178.428 176.000 0.208 0.000 0.982 375 Q CA 0.862 56.604 55.803 -0.101 0.000 0.850 375 Q CB 0.007 28.596 28.738 -0.249 0.000 0.901 375 Q HN 0.154 nan 8.270 nan 0.000 0.422 376 V N 0.055 120.067 119.914 0.163 0.000 2.295 376 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 376 V C 2.098 178.263 176.094 0.117 0.000 1.049 376 V CA 2.351 64.732 62.300 0.135 0.000 1.024 376 V CB -0.636 31.275 31.823 0.148 0.000 0.648 376 V HN 0.460 nan 8.190 nan 0.000 0.447 377 H N -0.334 118.793 119.070 0.096 0.000 2.353 377 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 377 H C 2.098 177.403 175.328 -0.037 0.000 1.090 377 H CA 1.860 57.914 56.048 0.011 0.000 1.327 377 H CB -0.094 29.678 29.762 0.017 0.000 1.383 377 H HN 0.318 nan 8.280 nan 0.000 0.508 378 L N -0.212 121.109 121.223 0.163 0.000 1.994 378 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 378 L C 2.552 179.487 176.870 0.108 0.000 1.071 378 L CA 1.173 56.094 54.840 0.136 0.000 0.745 378 L CB -0.510 41.752 42.059 0.337 0.000 0.892 378 L HN 0.342 nan 8.230 nan 0.000 0.431 379 L N -0.372 120.965 121.223 0.189 0.000 2.046 379 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 379 L C 2.614 179.578 176.870 0.156 0.000 1.077 379 L CA 1.338 56.272 54.840 0.158 0.000 0.747 379 L CB -0.440 41.710 42.059 0.152 0.000 0.896 379 L HN 0.303 nan 8.230 nan 0.000 0.432 380 E N -0.421 119.794 120.200 0.026 0.000 2.085 380 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 380 E C 2.227 178.838 176.600 0.018 0.000 0.994 380 E CA 1.643 58.066 56.400 0.038 0.000 0.801 380 E CB -0.059 29.504 29.700 -0.228 0.000 0.743 380 E HN 0.441 nan 8.360 nan 0.000 0.453 381 S N 0.396 115.990 115.700 -0.178 0.000 2.423 381 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 381 S C 1.887 176.393 174.600 -0.157 0.000 1.014 381 S CA 0.928 59.002 58.200 -0.211 0.000 0.965 381 S CB 0.171 63.202 63.200 -0.283 0.000 0.785 381 S HN 0.337 nan 8.310 nan 0.000 0.495 382 A N 1.216 123.998 122.820 -0.063 0.000 2.197 382 A HA 0.162 4.482 4.320 -0.000 0.000 0.210 382 A C 1.776 179.328 177.584 -0.052 0.000 1.180 382 A CA -0.046 51.960 52.037 -0.052 0.000 0.846 382 A CB -0.578 18.437 19.000 0.025 0.000 0.884 382 A HN 0.775 nan 8.150 nan 0.000 0.487 383 W N -0.378 120.900 121.300 -0.037 0.000 2.338 383 W HA -0.174 4.486 4.660 -0.000 0.000 0.304 383 W C 1.190 177.692 176.519 -0.028 0.000 1.212 383 W CA 1.251 58.580 57.345 -0.026 0.000 1.264 383 W CB -1.025 28.418 29.460 -0.029 0.000 1.142 383 W HN 0.280 nan 8.180 nan 0.000 0.512 384 L N 1.911 122.662 121.223 -0.787 0.000 2.156 384 L HA -0.058 4.281 4.340 -0.000 0.000 0.208 384 L C 2.482 179.178 176.870 -0.290 0.000 1.095 384 L CA 1.953 56.367 54.840 -0.710 0.000 0.770 384 L CB -0.898 40.447 42.059 -1.189 0.000 0.914 384 L HN -0.037 nan 8.230 nan 0.000 0.439 385 E N -0.450 119.603 120.200 -0.245 0.000 2.110 385 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 385 E C 2.215 178.778 176.600 -0.062 0.000 0.988 385 E CA 1.624 57.949 56.400 -0.124 0.000 0.804 385 E CB -0.155 29.486 29.700 -0.098 0.000 0.745 385 E HN 0.552 nan 8.360 nan 0.000 0.458 386 I N 0.826 121.365 120.570 -0.051 0.000 2.286 386 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 386 I C 2.317 178.412 176.117 -0.036 0.000 1.104 386 I CA 0.837 62.099 61.300 -0.064 0.000 1.397 386 I CB -0.281 37.673 38.000 -0.076 0.000 1.072 386 I HN 0.110 nan 8.210 nan 0.000 0.417 387 L N 0.030 121.266 121.223 0.022 0.000 2.012 387 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 387 L C 2.695 179.587 176.870 0.036 0.000 1.073 387 L CA 1.652 56.526 54.840 0.055 0.000 0.748 387 L CB -0.458 41.682 42.059 0.135 0.000 0.891 387 L HN 0.285 nan 8.230 nan 0.000 0.431 388 M N -0.909 118.695 119.600 0.007 0.000 2.175 388 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 388 M C 2.342 178.671 176.300 0.049 0.000 1.063 388 M CA 1.683 56.980 55.300 -0.004 0.000 1.119 388 M CB -0.190 32.382 32.600 -0.047 0.000 1.377 388 M HN 0.239 nan 8.290 nan 0.000 0.415 389 I N -0.019 120.610 120.570 0.099 0.000 2.439 389 I HA -0.111 4.058 4.170 -0.000 0.000 0.251 389 I C 2.153 178.490 176.117 0.366 0.000 1.139 389 I CA 1.028 62.478 61.300 0.249 0.000 1.438 389 I CB -0.268 37.868 38.000 0.228 0.000 1.085 389 I HN 0.253 nan 8.210 nan 0.000 0.427 390 G N 1.199 110.151 108.800 0.253 0.000 2.433 390 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 390 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 390 G C 1.534 176.511 174.900 0.129 0.000 1.186 390 G CA 0.893 46.141 45.100 0.246 0.000 0.779 390 G HN 0.376 nan 8.290 nan 0.000 0.543 391 L N 0.806 122.050 121.223 0.035 0.000 2.021 391 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 391 L C 2.878 179.688 176.870 -0.101 0.000 1.074 391 L CA 1.686 56.467 54.840 -0.099 0.000 0.760 391 L CB -0.719 41.224 42.059 -0.192 0.000 0.889 391 L HN 0.093 nan 8.230 nan 0.000 0.433 392 V N -0.873 119.044 119.914 0.005 0.000 2.427 392 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 392 V C 2.169 178.343 176.094 0.135 0.000 1.051 392 V CA 1.902 64.232 62.300 0.050 0.000 1.048 392 V CB -0.765 31.135 31.823 0.127 0.000 0.666 392 V HN 0.762 nan 8.190 nan 0.000 0.456 393 W N 2.468 123.730 121.300 -0.062 0.000 2.317 393 W HA -0.281 4.378 4.660 -0.001 0.000 0.318 393 W C 2.541 178.892 176.519 -0.280 0.000 1.227 393 W CA 2.276 59.442 57.345 -0.297 0.000 1.269 393 W CB -0.128 28.830 29.460 -0.837 0.000 1.155 393 W HN 0.291 nan 8.180 nan 0.000 0.484 394 R N 0.084 120.372 120.500 -0.354 0.000 2.299 394 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 394 R C 1.525 177.669 176.300 -0.260 0.000 0.971 394 R CA 1.274 57.116 56.100 -0.430 0.000 1.030 394 R CB -0.659 29.506 30.300 -0.226 0.000 0.932 394 R HN -0.102 nan 8.270 nan 0.000 0.477 395 S N 0.793 116.377 115.700 -0.194 0.000 2.593 395 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 395 S C 1.430 175.959 174.600 -0.119 0.000 0.966 395 S CA 0.010 58.150 58.200 -0.100 0.000 0.914 395 S CB 0.080 63.186 63.200 -0.157 0.000 0.776 395 S HN 0.299 nan 8.310 nan 0.000 0.523 396 M N 1.387 120.844 119.600 -0.238 0.000 2.099 396 M HA -0.070 4.409 4.480 -0.000 0.000 0.262 396 M C 0.772 176.930 176.300 -0.237 0.000 1.067 396 M CA 1.525 56.699 55.300 -0.210 0.000 1.124 396 M CB -0.072 32.350 32.600 -0.296 0.000 1.353 396 M HN 0.052 nan 8.290 nan 0.000 0.410 397 E N -0.499 119.463 120.200 -0.397 0.000 2.321 397 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 397 E C -0.715 175.571 176.600 -0.524 0.000 1.125 397 E CA 0.374 56.510 56.400 -0.440 0.000 1.005 397 E CB -0.347 29.046 29.700 -0.513 0.000 1.140 397 E HN 0.545 nan 8.360 nan 0.000 0.457 398 H N -0.808 118.193 119.070 -0.115 0.000 2.439 398 H HA 0.208 4.764 4.556 -0.001 0.000 0.228 398 H C -2.444 172.847 175.328 -0.062 0.000 1.423 398 H CA -2.453 53.544 56.048 -0.086 0.000 1.386 398 H CB 0.493 30.196 29.762 -0.098 0.000 1.641 398 H HN -0.007 nan 8.280 nan 0.000 0.508 399 P HA -0.154 nan 4.420 nan 0.000 0.260 399 P C 1.201 178.527 177.300 0.044 0.000 1.147 399 P CA 1.950 65.067 63.100 0.028 0.000 0.758 399 P CB 0.423 32.132 31.700 0.016 0.000 0.744 400 G N 2.027 110.853 108.800 0.044 0.000 2.179 400 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 400 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 400 G C -0.003 174.962 174.900 0.108 0.000 0.977 400 G CA 0.265 45.404 45.100 0.065 0.000 0.641 400 G HN 0.577 nan 8.290 nan 0.000 0.533 401 K N -0.717 119.735 120.400 0.086 0.000 2.482 401 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 401 K C -0.566 176.028 176.600 -0.009 0.000 0.969 401 K CA -0.991 55.355 56.287 0.098 0.000 0.842 401 K CB 2.030 34.545 32.500 0.025 0.000 1.359 401 K HN 0.075 nan 8.250 nan 0.000 0.441 402 L N 2.461 123.641 121.223 -0.071 0.000 2.280 402 L HA 0.323 4.663 4.340 -0.000 0.000 0.287 402 L C -0.390 176.281 176.870 -0.332 0.000 1.023 402 L CA -0.843 53.772 54.840 -0.376 0.000 0.819 402 L CB 1.172 42.725 42.059 -0.843 0.000 1.212 402 L HN 0.389 nan 8.230 nan 0.000 0.420 403 L N 4.139 125.185 121.223 -0.295 0.000 2.384 403 L HA 0.125 4.465 4.340 -0.000 0.000 0.258 403 L C 0.679 177.422 176.870 -0.213 0.000 1.266 403 L CA 0.432 55.156 54.840 -0.194 0.000 1.162 403 L CB -0.256 41.735 42.059 -0.113 0.000 1.375 403 L HN 0.622 nan 8.230 nan 0.000 0.420 404 F N 2.045 121.946 119.950 -0.081 0.000 2.126 404 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 404 F C 1.534 177.276 175.800 -0.096 0.000 1.096 404 F CA 1.383 59.339 58.000 -0.073 0.000 1.255 404 F CB -0.114 38.859 39.000 -0.045 0.000 0.997 404 F HN 0.558 nan 8.300 nan 0.000 0.479 405 A N -1.744 121.107 122.820 0.051 0.000 2.569 405 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 405 A C -2.071 175.398 177.584 -0.191 0.000 1.136 405 A CA -1.143 50.820 52.037 -0.124 0.000 0.710 405 A CB 0.470 19.398 19.000 -0.120 0.000 1.303 405 A HN -0.141 nan 8.150 nan 0.000 0.413 406 P HA -0.088 nan 4.420 nan 0.000 0.222 406 P C 0.480 177.706 177.300 -0.122 0.000 1.147 406 P CA 1.557 64.498 63.100 -0.265 0.000 0.790 406 P CB 0.079 31.546 31.700 -0.390 0.000 0.780 407 N N -1.027 117.621 118.700 -0.087 0.000 2.275 407 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 407 N C -0.411 175.114 175.510 0.026 0.000 1.154 407 N CA -0.195 52.874 53.050 0.032 0.000 0.866 407 N CB -0.104 38.475 38.487 0.154 0.000 1.093 407 N HN 0.038 nan 8.380 nan 0.000 0.515 408 L N 0.741 121.970 121.223 0.010 0.000 2.534 408 L HA 0.486 4.825 4.340 -0.000 0.000 0.259 408 L C -1.882 175.048 176.870 0.101 0.000 1.108 408 L CA -0.679 54.196 54.840 0.059 0.000 0.905 408 L CB 1.226 43.328 42.059 0.072 0.000 1.138 408 L HN 0.108 nan 8.230 nan 0.000 0.475 409 L N 4.550 125.806 121.223 0.055 0.000 2.319 409 L HA 0.699 5.038 4.340 -0.000 0.000 0.281 409 L C -1.527 175.401 176.870 0.097 0.000 1.005 409 L CA -0.192 54.666 54.840 0.031 0.000 0.828 409 L CB 1.365 43.362 42.059 -0.103 0.000 1.227 409 L HN 0.391 nan 8.230 nan 0.000 0.415 410 L N 4.001 125.353 121.223 0.215 0.000 2.346 410 L HA 0.586 4.926 4.340 -0.000 0.000 0.276 410 L C -0.754 176.302 176.870 0.311 0.000 1.006 410 L CA -1.032 53.974 54.840 0.277 0.000 0.817 410 L CB 1.829 44.160 42.059 0.455 0.000 1.272 410 L HN 0.599 nan 8.230 nan 0.000 0.421 411 D N 1.058 121.543 120.400 0.142 0.000 2.437 411 D HA 0.283 4.923 4.640 -0.000 0.000 0.259 411 D C 0.916 177.127 176.300 -0.147 0.000 1.118 411 D CA -0.729 53.319 54.000 0.079 0.000 1.017 411 D CB 0.958 41.766 40.800 0.013 0.000 1.120 411 D HN 0.291 nan 8.370 nan 0.000 0.541 412 R N -0.302 120.099 120.500 -0.165 0.000 2.133 412 R HA -0.208 4.131 4.340 -0.000 0.000 0.245 412 R C 1.744 177.768 176.300 -0.461 0.000 1.137 412 R CA 1.679 57.544 56.100 -0.393 0.000 0.947 412 R CB -0.504 29.710 30.300 -0.144 0.000 0.865 412 R HN 0.563 nan 8.270 nan 0.000 0.437 413 N N 0.692 119.243 118.700 -0.248 0.000 2.039 413 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 413 N C 1.857 177.246 175.510 -0.201 0.000 1.044 413 N CA 1.531 54.470 53.050 -0.185 0.000 0.847 413 N CB -0.161 38.262 38.487 -0.106 0.000 1.030 413 N HN 0.399 nan 8.380 nan 0.000 0.422 414 Q N -0.154 119.543 119.800 -0.172 0.000 2.124 414 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 414 Q C 2.150 178.047 176.000 -0.171 0.000 0.977 414 Q CA 1.286 57.017 55.803 -0.121 0.000 0.850 414 Q CB -0.305 28.405 28.738 -0.046 0.000 0.901 414 Q HN 0.395 nan 8.270 nan 0.000 0.429 415 G N 2.513 111.066 108.800 -0.411 0.000 2.422 415 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.218 415 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.218 415 G C 1.384 176.092 174.900 -0.321 0.000 1.146 415 G CA 1.131 45.886 45.100 -0.576 0.000 0.769 415 G HN 0.398 nan 8.290 nan 0.000 0.547 416 K N 1.147 121.332 120.400 -0.359 0.000 2.063 416 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 416 K C 2.483 179.022 176.600 -0.101 0.000 1.048 416 K CA 2.140 58.317 56.287 -0.182 0.000 0.928 416 K CB -0.603 31.798 32.500 -0.166 0.000 0.713 416 K HN 0.388 nan 8.250 nan 0.000 0.442 417 S N 0.909 116.552 115.700 -0.095 0.000 2.419 417 S HA -0.023 4.447 4.470 -0.000 0.000 0.233 417 S C 1.033 175.609 174.600 -0.040 0.000 1.016 417 S CA 0.480 58.644 58.200 -0.059 0.000 0.974 417 S CB -0.605 62.563 63.200 -0.052 0.000 0.786 417 S HN 0.132 nan 8.310 nan 0.000 0.492 418 V N 3.058 122.953 119.914 -0.031 0.000 2.572 418 V HA 0.178 4.298 4.120 -0.000 0.000 0.291 418 V C 0.507 176.575 176.094 -0.043 0.000 1.039 418 V CA -0.302 61.990 62.300 -0.014 0.000 1.055 418 V CB 0.442 32.273 31.823 0.013 0.000 0.969 418 V HN 0.440 nan 8.190 nan 0.000 0.482 419 E N 2.842 123.004 120.200 -0.063 0.000 2.366 419 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 419 E C 1.274 177.551 176.600 -0.538 0.000 1.051 419 E CA 0.636 56.915 56.400 -0.201 0.000 0.884 419 E CB 0.932 30.570 29.700 -0.104 0.000 1.006 419 E HN 0.943 nan 8.360 nan 0.000 0.417 420 G N 2.389 110.748 108.800 -0.733 0.000 2.550 420 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.233 420 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.233 420 G C 1.031 175.819 174.900 -0.186 0.000 1.170 420 G CA 0.673 45.351 45.100 -0.703 0.000 0.693 420 G HN 0.549 nan 8.290 nan 0.000 0.512 421 M N 0.976 120.526 119.600 -0.084 0.000 2.279 421 M HA 0.230 4.710 4.480 -0.000 0.000 0.264 421 M C 2.435 178.792 176.300 0.095 0.000 1.062 421 M CA 2.050 57.399 55.300 0.081 0.000 1.099 421 M CB -0.376 32.325 32.600 0.168 0.000 1.394 421 M HN 0.558 nan 8.290 nan 0.000 0.426 422 V N -0.177 119.736 119.914 -0.001 0.000 2.250 422 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 422 V C 2.146 178.256 176.094 0.027 0.000 1.060 422 V CA 2.698 64.996 62.300 -0.004 0.000 1.030 422 V CB -0.339 31.458 31.823 -0.044 0.000 0.643 422 V HN 0.646 nan 8.190 nan 0.000 0.445 423 E N -0.398 119.808 120.200 0.010 0.000 2.072 423 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 423 E C 1.979 178.597 176.600 0.029 0.000 0.982 423 E CA 1.597 58.005 56.400 0.014 0.000 0.803 423 E CB -0.210 29.486 29.700 -0.007 0.000 0.755 423 E HN 0.858 nan 8.360 nan 0.000 0.453 424 I N -1.992 118.597 120.570 0.031 0.000 3.059 424 I HA 0.039 4.209 4.170 -0.000 0.000 0.270 424 I C 1.868 178.018 176.117 0.055 0.000 1.238 424 I CA 0.211 61.512 61.300 0.001 0.000 1.478 424 I CB -0.168 37.809 38.000 -0.040 0.000 1.097 424 I HN -0.015 nan 8.210 nan 0.000 0.455 425 F N 2.919 122.870 119.950 0.001 0.000 2.095 425 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 425 F C 2.043 177.845 175.800 0.004 0.000 1.104 425 F CA 1.988 60.003 58.000 0.024 0.000 1.232 425 F CB -0.216 38.805 39.000 0.035 0.000 0.987 425 F HN 0.115 nan 8.300 nan 0.000 0.475 426 D N -0.464 120.105 120.400 0.281 0.000 2.183 426 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 426 D C 2.418 178.766 176.300 0.080 0.000 0.969 426 D CA 1.129 55.231 54.000 0.171 0.000 0.842 426 D CB -0.280 40.585 40.800 0.107 0.000 0.957 426 D HN 0.321 nan 8.370 nan 0.000 0.484 427 M N -0.064 119.577 119.600 0.068 0.000 2.159 427 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 427 M C 2.170 178.527 176.300 0.094 0.000 1.063 427 M CA 1.020 56.383 55.300 0.105 0.000 1.110 427 M CB -0.150 32.486 32.600 0.060 0.000 1.374 427 M HN 0.014 nan 8.290 nan 0.000 0.411 428 L N -0.132 121.079 121.223 -0.020 0.000 2.072 428 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 428 L C 2.304 179.104 176.870 -0.117 0.000 1.079 428 L CA 0.904 55.683 54.840 -0.102 0.000 0.752 428 L CB -0.529 41.388 42.059 -0.236 0.000 0.906 428 L HN 0.299 nan 8.230 nan 0.000 0.436 429 L N -0.393 120.775 121.223 -0.091 0.000 2.046 429 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 429 L C 2.856 179.690 176.870 -0.059 0.000 1.077 429 L CA 1.210 56.018 54.840 -0.053 0.000 0.747 429 L CB -0.818 41.263 42.059 0.037 0.000 0.896 429 L HN 0.242 nan 8.230 nan 0.000 0.432 430 A N -0.336 122.449 122.820 -0.059 0.000 1.930 430 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 430 A C 2.373 179.849 177.584 -0.179 0.000 1.175 430 A CA 2.176 54.149 52.037 -0.105 0.000 0.627 430 A CB -0.819 18.110 19.000 -0.119 0.000 0.815 430 A HN 0.408 nan 8.150 nan 0.000 0.443 431 T N -0.682 113.757 114.554 -0.192 0.000 2.737 431 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 431 T C 2.258 176.752 174.700 -0.344 0.000 1.038 431 T CA 1.589 63.501 62.100 -0.313 0.000 1.144 431 T CB -0.393 68.361 68.868 -0.190 0.000 0.866 431 T HN 0.487 nan 8.240 nan 0.000 0.434 432 S N 1.525 117.126 115.700 -0.165 0.000 2.353 432 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 432 S C 2.394 176.975 174.600 -0.031 0.000 1.035 432 S CA 2.007 60.173 58.200 -0.057 0.000 1.025 432 S CB -0.562 62.603 63.200 -0.059 0.000 0.902 432 S HN 0.687 nan 8.310 nan 0.000 0.440 433 S N 0.953 116.617 115.700 -0.059 0.000 2.423 433 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 433 S C 1.849 176.429 174.600 -0.033 0.000 1.014 433 S CA 1.037 59.215 58.200 -0.036 0.000 0.965 433 S CB -0.510 62.669 63.200 -0.036 0.000 0.785 433 S HN 0.478 nan 8.310 nan 0.000 0.495 434 R N 1.126 121.571 120.500 -0.093 0.000 2.073 434 R HA 0.058 4.398 4.340 -0.000 0.000 0.234 434 R C 1.686 178.014 176.300 0.047 0.000 1.134 434 R CA 1.610 57.659 56.100 -0.086 0.000 0.952 434 R CB -1.284 28.893 30.300 -0.206 0.000 0.850 434 R HN 0.422 nan 8.270 nan 0.000 0.433 435 F N 0.925 120.887 119.950 0.020 0.000 2.171 435 F HA -0.014 4.513 4.527 0.000 0.000 0.300 435 F C 2.430 178.244 175.800 0.023 0.000 1.090 435 F CA 1.273 59.304 58.000 0.052 0.000 1.293 435 F CB -0.782 38.278 39.000 0.100 0.000 1.013 435 F HN 0.112 nan 8.300 nan 0.000 0.486 436 R N 0.183 120.785 120.500 0.171 0.000 2.080 436 R HA -0.210 4.129 4.340 -0.000 0.000 0.236 436 R C 2.118 178.447 176.300 0.049 0.000 1.137 436 R CA 1.915 58.050 56.100 0.057 0.000 0.943 436 R CB -0.366 29.934 30.300 -0.000 0.000 0.846 436 R HN 0.242 nan 8.270 nan 0.000 0.431 437 M N -0.390 119.239 119.600 0.049 0.000 2.394 437 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 437 M C 2.002 178.334 176.300 0.053 0.000 1.073 437 M CA 1.301 56.622 55.300 0.035 0.000 1.111 437 M CB 0.077 32.689 32.600 0.020 0.000 1.401 437 M HN 0.177 nan 8.290 nan 0.000 0.448 438 M N -0.551 119.105 119.600 0.094 0.000 2.558 438 M HA 0.036 4.516 4.480 -0.000 0.000 0.255 438 M C 0.287 176.638 176.300 0.085 0.000 1.113 438 M CA 0.137 55.499 55.300 0.103 0.000 1.097 438 M CB -0.270 32.429 32.600 0.166 0.000 1.426 438 M HN 0.224 nan 8.290 nan 0.000 0.488 439 N N 2.117 120.862 118.700 0.075 0.000 2.714 439 N HA -0.169 4.570 4.740 -0.000 0.000 0.253 439 N C -0.781 174.774 175.510 0.075 0.000 1.024 439 N CA 0.158 53.241 53.050 0.054 0.000 0.726 439 N CB -1.112 37.394 38.487 0.030 0.000 0.908 439 N HN 0.286 nan 8.380 nan 0.000 0.542 440 L N 0.780 122.066 121.223 0.105 0.000 2.601 440 L HA 0.012 4.352 4.340 -0.000 0.000 0.277 440 L C 0.566 177.545 176.870 0.181 0.000 1.219 440 L CA 0.834 55.726 54.840 0.087 0.000 0.915 440 L CB 0.444 42.477 42.059 -0.043 0.000 1.160 440 L HN 0.196 nan 8.230 nan 0.000 0.494 441 Q N 3.569 123.438 119.800 0.115 0.000 2.260 441 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 441 Q C 1.103 177.158 176.000 0.092 0.000 0.932 441 Q CA 0.458 56.348 55.803 0.145 0.000 0.891 441 Q CB 1.270 30.048 28.738 0.067 0.000 1.222 441 Q HN 0.872 nan 8.270 nan 0.000 0.453 442 G N 1.499 110.397 108.800 0.163 0.000 2.450 442 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.220 442 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.220 442 G C 0.968 175.823 174.900 -0.075 0.000 1.130 442 G CA 0.770 45.838 45.100 -0.053 0.000 0.760 442 G HN 0.547 nan 8.290 nan 0.000 0.557 443 E N 0.450 120.640 120.200 -0.016 0.000 2.107 443 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 443 E C 2.413 178.976 176.600 -0.062 0.000 0.982 443 E CA 0.951 57.338 56.400 -0.022 0.000 0.809 443 E CB -0.065 29.642 29.700 0.013 0.000 0.756 443 E HN 0.581 nan 8.360 nan 0.000 0.459 444 E N -0.032 120.127 120.200 -0.068 0.000 2.028 444 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 444 E C 1.822 178.316 176.600 -0.177 0.000 0.988 444 E CA 0.852 57.196 56.400 -0.093 0.000 0.799 444 E CB -0.255 29.404 29.700 -0.068 0.000 0.755 444 E HN 0.212 nan 8.360 nan 0.000 0.447 445 F N 2.157 121.838 119.950 -0.448 0.000 2.063 445 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 445 F C 2.249 177.795 175.800 -0.423 0.000 1.109 445 F CA 1.936 59.558 58.000 -0.629 0.000 1.212 445 F CB -0.583 37.634 39.000 -1.305 0.000 0.973 445 F HN -0.066 nan 8.300 nan 0.000 0.480 446 V N -1.613 117.958 119.914 -0.570 0.000 2.427 446 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 446 V C 2.415 178.346 176.094 -0.273 0.000 1.051 446 V CA 1.640 63.653 62.300 -0.479 0.000 1.048 446 V CB -1.935 29.784 31.823 -0.173 0.000 0.666 446 V HN 0.555 nan 8.190 nan 0.000 0.456 447 C N 0.580 119.762 119.300 -0.196 0.000 2.432 447 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 447 C C 2.767 177.680 174.990 -0.129 0.000 1.249 447 C CA 1.287 60.233 59.018 -0.120 0.000 1.725 447 C CB -1.305 26.388 27.740 -0.078 0.000 2.028 447 C HN 0.608 nan 8.230 nan 0.000 0.477 448 L N 0.548 121.660 121.223 -0.184 0.000 2.079 448 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 448 L C 2.591 179.368 176.870 -0.156 0.000 1.081 448 L CA 1.576 56.333 54.840 -0.139 0.000 0.752 448 L CB -0.716 41.269 42.059 -0.123 0.000 0.896 448 L HN 0.379 nan 8.230 nan 0.000 0.433 449 K N -0.236 119.983 120.400 -0.302 0.000 2.097 449 K HA -0.106 4.213 4.320 -0.000 0.000 0.205 449 K C 2.283 178.928 176.600 0.075 0.000 1.050 449 K CA 1.366 57.528 56.287 -0.208 0.000 0.938 449 K CB 0.067 32.285 32.500 -0.471 0.000 0.718 449 K HN 0.108 nan 8.250 nan 0.000 0.442 450 S N 0.575 116.313 115.700 0.063 0.000 2.406 450 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 450 S C 1.779 176.379 174.600 0.000 0.000 1.020 450 S CA 0.771 58.997 58.200 0.043 0.000 0.965 450 S CB -0.088 63.091 63.200 -0.035 0.000 0.798 450 S HN 0.218 nan 8.310 nan 0.000 0.488 451 I N 1.316 121.880 120.570 -0.010 0.000 2.202 451 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 451 I C 2.011 178.135 176.117 0.011 0.000 1.091 451 I CA 0.995 62.293 61.300 -0.004 0.000 1.368 451 I CB -0.353 37.648 38.000 0.002 0.000 1.058 451 I HN 0.239 nan 8.210 nan 0.000 0.410 452 I N 0.395 120.975 120.570 0.016 0.000 2.074 452 I HA -0.391 3.779 4.170 -0.000 0.000 0.238 452 I C 2.625 178.762 176.117 0.033 0.000 1.037 452 I CA 1.730 63.044 61.300 0.023 0.000 1.301 452 I CB -0.497 37.511 38.000 0.013 0.000 1.016 452 I HN 0.259 nan 8.210 nan 0.000 0.400 453 L N 0.549 121.811 121.223 0.066 0.000 2.051 453 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 453 L C 2.271 179.187 176.870 0.077 0.000 1.076 453 L CA 1.946 56.828 54.840 0.071 0.000 0.758 453 L CB -0.355 41.722 42.059 0.031 0.000 0.890 453 L HN 0.180 nan 8.230 nan 0.000 0.433 454 L N -1.066 120.182 121.223 0.042 0.000 2.209 454 L HA -0.079 4.260 4.340 -0.000 0.000 0.207 454 L C 2.127 178.971 176.870 -0.043 0.000 1.094 454 L CA 1.231 56.082 54.840 0.019 0.000 0.790 454 L CB -0.461 41.578 42.059 -0.032 0.000 0.932 454 L HN 0.401 nan 8.230 nan 0.000 0.447 455 N N -0.912 117.765 118.700 -0.038 0.000 2.368 455 N HA -0.131 4.609 4.740 -0.000 0.000 0.176 455 N C 1.946 177.431 175.510 -0.042 0.000 1.021 455 N CA 0.822 53.834 53.050 -0.062 0.000 0.888 455 N CB 0.231 38.723 38.487 0.009 0.000 0.995 455 N HN -0.031 nan 8.380 nan 0.000 0.437 456 S N -1.445 114.244 115.700 -0.017 0.000 2.383 456 S HA -0.035 4.434 4.470 -0.000 0.000 0.229 456 S C 1.565 176.138 174.600 -0.046 0.000 1.030 456 S CA 1.553 59.742 58.200 -0.019 0.000 1.002 456 S CB -0.583 62.596 63.200 -0.035 0.000 0.829 456 S HN 0.564 nan 8.310 nan 0.000 0.467 457 G N -0.538 108.209 108.800 -0.088 0.000 3.159 457 G HA2 0.167 4.127 3.960 -0.000 0.000 0.232 457 G HA3 0.167 4.127 3.960 -0.000 0.000 0.232 457 G C 1.139 175.918 174.900 -0.200 0.000 1.116 457 G CA 0.389 45.405 45.100 -0.139 0.000 0.767 457 G HN 0.390 nan 8.290 nan 0.000 0.547 458 V N 0.212 120.005 119.914 -0.200 0.000 2.427 458 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 458 V C 1.943 177.920 176.094 -0.196 0.000 1.051 458 V CA 1.336 63.510 62.300 -0.209 0.000 1.048 458 V CB -0.388 31.180 31.823 -0.425 0.000 0.666 458 V HN 0.469 nan 8.190 nan 0.000 0.456 459 Y N 0.703 121.054 120.300 0.084 0.000 2.490 459 Y HA 0.121 4.671 4.550 -0.000 0.000 0.281 459 Y C 2.037 177.978 175.900 0.069 0.000 1.174 459 Y CA 0.832 58.990 58.100 0.097 0.000 1.295 459 Y CB -0.584 37.926 38.460 0.083 0.000 1.062 459 Y HN 0.474 nan 8.280 nan 0.000 0.522 460 T N -3.985 110.637 114.554 0.112 0.000 3.085 460 T HA 0.226 4.576 4.350 -0.000 0.000 0.264 460 T C 0.250 174.926 174.700 -0.040 0.000 1.019 460 T CA -0.223 61.935 62.100 0.098 0.000 0.910 460 T CB -0.549 68.406 68.868 0.145 0.000 1.059 460 T HN -0.161 nan 8.240 nan 0.000 0.542 465 T N 1.144 115.692 114.554 -0.011 0.000 2.938 465 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 465 T C 1.451 176.138 174.700 -0.022 0.000 1.028 465 T CA -0.956 61.133 62.100 -0.019 0.000 1.005 465 T CB 0.878 69.727 68.868 -0.031 0.000 1.157 465 T HN 0.341 nan 8.240 nan 0.000 0.550 466 L N 0.550 121.759 121.223 -0.023 0.000 2.012 466 L HA -0.086 4.253 4.340 -0.000 0.000 0.210 466 L C 2.468 179.316 176.870 -0.036 0.000 1.073 466 L CA 2.105 56.931 54.840 -0.024 0.000 0.748 466 L CB -0.829 41.216 42.059 -0.023 0.000 0.891 466 L HN 0.922 nan 8.230 nan 0.000 0.431 467 K N -0.470 119.901 120.400 -0.048 0.000 2.074 467 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 467 K C 2.139 178.684 176.600 -0.092 0.000 1.048 467 K CA 1.896 58.142 56.287 -0.068 0.000 0.926 467 K CB -0.022 32.434 32.500 -0.073 0.000 0.713 467 K HN 0.288 nan 8.250 nan 0.000 0.444 468 S N 0.962 116.605 115.700 -0.095 0.000 2.370 468 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 468 S C 1.808 176.354 174.600 -0.089 0.000 1.033 468 S CA 1.192 59.316 58.200 -0.127 0.000 1.011 468 S CB -0.191 62.958 63.200 -0.084 0.000 0.852 468 S HN 0.267 nan 8.310 nan 0.000 0.457 469 L N 1.002 122.202 121.223 -0.038 0.000 2.012 469 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 469 L C 2.685 179.552 176.870 -0.005 0.000 1.073 469 L CA 1.953 56.791 54.840 -0.004 0.000 0.748 469 L CB -0.659 41.404 42.059 0.006 0.000 0.891 469 L HN 0.494 nan 8.230 nan 0.000 0.431 470 E N -0.711 119.475 120.200 -0.024 0.000 2.106 470 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 470 E C 1.849 178.442 176.600 -0.011 0.000 0.984 470 E CA 1.052 57.443 56.400 -0.016 0.000 0.806 470 E CB -0.255 29.425 29.700 -0.033 0.000 0.750 470 E HN 0.314 nan 8.360 nan 0.000 0.458 471 E N 1.298 121.459 120.200 -0.065 0.000 2.058 471 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 471 E C 1.912 178.467 176.600 -0.074 0.000 0.997 471 E CA 1.348 57.694 56.400 -0.090 0.000 0.801 471 E CB -0.261 29.288 29.700 -0.251 0.000 0.746 471 E HN 0.413 nan 8.360 nan 0.000 0.450 472 K N 0.567 120.916 120.400 -0.084 0.000 2.097 472 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 472 K C 1.568 178.224 176.600 0.093 0.000 1.050 472 K CA 1.392 57.667 56.287 -0.020 0.000 0.938 472 K CB 0.117 32.643 32.500 0.044 0.000 0.718 472 K HN -0.069 nan 8.250 nan 0.000 0.442 473 D N -0.369 120.098 120.400 0.111 0.000 2.117 473 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 473 D C 1.738 178.133 176.300 0.159 0.000 0.982 473 D CA 1.003 55.091 54.000 0.146 0.000 0.828 473 D CB -0.302 40.550 40.800 0.086 0.000 0.967 473 D HN 0.431 nan 8.370 nan 0.000 0.464 474 H N 0.474 119.543 119.070 -0.001 0.000 2.290 474 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 474 H C 2.347 177.658 175.328 -0.028 0.000 1.087 474 H CA 1.061 57.096 56.048 -0.023 0.000 1.291 474 H CB -0.094 29.633 29.762 -0.059 0.000 1.369 474 H HN 0.064 nan 8.280 nan 0.000 0.492 475 I N 0.449 120.883 120.570 -0.227 0.000 2.264 475 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 475 I C 2.462 178.438 176.117 -0.236 0.000 1.111 475 I CA 1.094 62.193 61.300 -0.335 0.000 1.382 475 I CB -0.416 37.416 38.000 -0.280 0.000 1.060 475 I HN 0.447 nan 8.210 nan 0.000 0.418 476 H N 0.456 119.495 119.070 -0.052 0.000 2.423 476 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 476 H C 2.392 177.721 175.328 0.001 0.000 1.075 476 H CA 1.256 57.296 56.048 -0.013 0.000 1.342 476 H CB -0.040 29.732 29.762 0.017 0.000 1.395 476 H HN 0.179 nan 8.280 nan 0.000 0.530 477 R N 0.066 120.638 120.500 0.120 0.000 2.092 477 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 477 R C 2.549 178.877 176.300 0.047 0.000 1.119 477 R CA 0.651 56.807 56.100 0.094 0.000 0.970 477 R CB -0.529 29.847 30.300 0.127 0.000 0.864 477 R HN 0.070 nan 8.270 nan 0.000 0.440 478 V N 0.676 120.581 119.914 -0.015 0.000 2.407 478 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 478 V C 2.145 178.221 176.094 -0.029 0.000 1.055 478 V CA 1.582 63.854 62.300 -0.048 0.000 1.049 478 V CB -0.440 31.294 31.823 -0.148 0.000 0.662 478 V HN 0.256 nan 8.190 nan 0.000 0.455 479 L N -0.287 120.923 121.223 -0.022 0.000 2.056 479 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 479 L C 2.429 179.320 176.870 0.035 0.000 1.078 479 L CA 1.502 56.345 54.840 0.006 0.000 0.749 479 L CB -0.743 41.331 42.059 0.024 0.000 0.901 479 L HN 0.322 nan 8.230 nan 0.000 0.433 480 D N 0.142 120.575 120.400 0.055 0.000 2.123 480 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 480 D C 2.103 178.420 176.300 0.029 0.000 0.992 480 D CA 1.275 55.306 54.000 0.050 0.000 0.833 480 D CB -0.043 40.791 40.800 0.056 0.000 0.954 480 D HN 0.107 nan 8.370 nan 0.000 0.455 481 K N 0.444 120.855 120.400 0.018 0.000 2.057 481 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 481 K C 2.105 178.701 176.600 -0.007 0.000 1.049 481 K CA 0.704 56.993 56.287 0.003 0.000 0.931 481 K CB -0.208 32.291 32.500 -0.002 0.000 0.714 481 K HN 0.122 nan 8.250 nan 0.000 0.440 482 I N -0.059 120.506 120.570 -0.007 0.000 2.353 482 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 482 I C 1.891 178.009 176.117 0.001 0.000 1.119 482 I CA 1.142 62.435 61.300 -0.012 0.000 1.417 482 I CB -0.436 37.553 38.000 -0.019 0.000 1.078 482 I HN 0.180 nan 8.210 nan 0.000 0.421 483 T N 0.582 115.144 114.554 0.014 0.000 2.597 483 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 483 T C 1.527 176.239 174.700 0.020 0.000 1.053 483 T CA 1.975 64.089 62.100 0.023 0.000 1.165 483 T CB -0.441 68.448 68.868 0.037 0.000 0.863 483 T HN 0.334 nan 8.240 nan 0.000 0.427 484 D N 0.844 121.255 120.400 0.019 0.000 2.133 484 D HA -0.100 4.540 4.640 -0.000 0.000 0.192 484 D C 2.314 178.633 176.300 0.032 0.000 1.001 484 D CA 1.523 55.536 54.000 0.021 0.000 0.844 484 D CB -0.777 40.028 40.800 0.008 0.000 0.944 484 D HN 0.361 nan 8.370 nan 0.000 0.447 485 T N 0.975 115.533 114.554 0.007 0.000 2.833 485 T HA -0.054 4.295 4.350 -0.000 0.000 0.269 485 T C 2.126 176.862 174.700 0.060 0.000 1.054 485 T CA 0.336 62.438 62.100 0.005 0.000 1.135 485 T CB -0.107 68.743 68.868 -0.030 0.000 0.869 485 T HN 0.125 nan 8.240 nan 0.000 0.466 486 L N 0.615 121.859 121.223 0.034 0.000 2.095 486 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 486 L C 2.366 179.253 176.870 0.028 0.000 1.080 486 L CA 1.071 55.926 54.840 0.025 0.000 0.759 486 L CB -0.287 41.777 42.059 0.008 0.000 0.914 486 L HN 0.349 nan 8.230 nan 0.000 0.439 487 I N -3.189 117.395 120.570 0.022 0.000 2.676 487 I HA -0.226 3.944 4.170 -0.000 0.000 0.259 487 I C 2.342 178.470 176.117 0.018 0.000 1.194 487 I CA 1.439 62.733 61.300 -0.009 0.000 1.473 487 I CB -0.604 37.364 38.000 -0.054 0.000 1.096 487 I HN 0.205 nan 8.210 nan 0.000 0.443 488 H N 1.290 120.342 119.070 -0.031 0.000 2.357 488 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 488 H C 1.909 177.226 175.328 -0.019 0.000 1.082 488 H CA 2.053 58.087 56.048 -0.022 0.000 1.342 488 H CB -0.217 29.536 29.762 -0.015 0.000 1.389 488 H HN 0.367 nan 8.280 nan 0.000 0.511 489 L N -0.201 121.061 121.223 0.065 0.000 2.127 489 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 489 L C 2.564 179.394 176.870 -0.067 0.000 1.089 489 L CA 1.458 56.294 54.840 -0.007 0.000 0.757 489 L CB -0.343 41.749 42.059 0.055 0.000 0.899 489 L HN 0.458 nan 8.230 nan 0.000 0.434 490 M N -1.033 118.536 119.600 -0.052 0.000 2.156 490 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 490 M C 2.533 178.788 176.300 -0.075 0.000 1.067 490 M CA 1.576 56.845 55.300 -0.051 0.000 1.131 490 M CB -0.403 32.172 32.600 -0.042 0.000 1.368 490 M HN 0.286 nan 8.290 nan 0.000 0.416 491 A N 0.952 123.709 122.820 -0.105 0.000 1.902 491 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 491 A C 2.130 179.637 177.584 -0.129 0.000 1.181 491 A CA 2.019 53.991 52.037 -0.108 0.000 0.623 491 A CB -0.671 18.262 19.000 -0.111 0.000 0.818 491 A HN 0.505 nan 8.150 nan 0.000 0.443 492 K N -0.049 120.229 120.400 -0.203 0.000 2.097 492 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 492 K C 1.634 178.178 176.600 -0.095 0.000 1.049 492 K CA 1.319 57.497 56.287 -0.181 0.000 0.933 492 K CB -0.320 32.024 32.500 -0.260 0.000 0.717 492 K HN 0.299 nan 8.250 nan 0.000 0.442 493 A N 0.218 122.993 122.820 -0.075 0.000 2.259 493 A HA 0.252 4.572 4.320 -0.000 0.000 0.208 493 A C 1.194 178.760 177.584 -0.031 0.000 1.201 493 A CA 0.572 52.585 52.037 -0.040 0.000 0.824 493 A CB -0.461 18.524 19.000 -0.026 0.000 0.838 493 A HN 0.640 nan 8.150 nan 0.000 0.485 494 G N -1.731 107.046 108.800 -0.039 0.000 2.131 494 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.223 494 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.223 494 G C -0.202 174.686 174.900 -0.019 0.000 0.990 494 G CA 0.054 45.138 45.100 -0.026 0.000 0.671 494 G HN 0.321 nan 8.290 nan 0.000 0.521 495 L N 2.070 123.279 121.223 -0.023 0.000 2.349 495 L HA 0.599 4.938 4.340 -0.000 0.000 0.275 495 L C 1.592 178.455 176.870 -0.011 0.000 1.115 495 L CA 0.506 55.337 54.840 -0.014 0.000 0.820 495 L CB 1.115 43.164 42.059 -0.017 0.000 1.135 495 L HN 0.428 nan 8.230 nan 0.000 0.445 496 T N -0.148 114.409 114.554 0.005 0.000 2.766 496 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 496 T C 1.495 176.212 174.700 0.029 0.000 1.024 496 T CA -0.458 61.653 62.100 0.018 0.000 1.018 496 T CB 0.368 69.253 68.868 0.029 0.000 1.002 496 T HN 0.441 nan 8.240 nan 0.000 0.532 497 L N 0.321 121.578 121.223 0.058 0.000 2.043 497 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 497 L C 3.300 180.338 176.870 0.280 0.000 1.075 497 L CA 1.739 56.647 54.840 0.115 0.000 0.752 497 L CB -0.598 41.577 42.059 0.194 0.000 0.891 497 L HN 0.821 nan 8.230 nan 0.000 0.432 498 Q N -0.386 119.543 119.800 0.215 0.000 2.079 498 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 498 Q C 2.228 178.324 176.000 0.159 0.000 0.974 498 Q CA 1.541 57.466 55.803 0.204 0.000 0.840 498 Q CB 0.053 28.844 28.738 0.089 0.000 0.898 498 Q HN 0.576 nan 8.270 nan 0.000 0.430 499 Q N -0.395 119.459 119.800 0.090 0.000 2.167 499 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 499 Q C 2.021 178.041 176.000 0.034 0.000 0.970 499 Q CA 1.133 56.969 55.803 0.054 0.000 0.855 499 Q CB 0.118 28.875 28.738 0.031 0.000 0.911 499 Q HN 0.443 nan 8.270 nan 0.000 0.438 500 Q N -0.492 119.302 119.800 -0.009 0.000 2.020 500 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 500 Q C 1.765 177.704 176.000 -0.103 0.000 0.974 500 Q CA 1.432 57.176 55.803 -0.099 0.000 0.829 500 Q CB -0.102 28.510 28.738 -0.210 0.000 0.894 500 Q HN 0.539 nan 8.270 nan 0.000 0.433 501 H N 0.424 119.507 119.070 0.022 0.000 2.289 501 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 501 H C 2.180 177.524 175.328 0.027 0.000 1.091 501 H CA 1.819 57.882 56.048 0.024 0.000 1.274 501 H CB -0.032 29.742 29.762 0.021 0.000 1.364 501 H HN 0.257 nan 8.280 nan 0.000 0.490 502 Q N -0.059 119.832 119.800 0.151 0.000 2.084 502 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 502 Q C 2.476 178.519 176.000 0.071 0.000 0.978 502 Q CA 1.380 57.241 55.803 0.095 0.000 0.844 502 Q CB -0.037 28.747 28.738 0.076 0.000 0.898 502 Q HN 0.371 nan 8.270 nan 0.000 0.426 503 R N 0.317 120.852 120.500 0.058 0.000 2.090 503 R HA -0.139 4.201 4.340 -0.000 0.000 0.228 503 R C 2.214 178.548 176.300 0.056 0.000 1.110 503 R CA 0.744 56.875 56.100 0.053 0.000 0.973 503 R CB -0.205 30.118 30.300 0.038 0.000 0.869 503 R HN 0.203 nan 8.270 nan 0.000 0.440 504 L N 0.774 122.023 121.223 0.044 0.000 2.012 504 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 504 L C 2.249 179.158 176.870 0.065 0.000 1.073 504 L CA 2.257 57.124 54.840 0.046 0.000 0.748 504 L CB -0.707 41.371 42.059 0.032 0.000 0.891 504 L HN 0.265 nan 8.230 nan 0.000 0.431 505 A N -1.159 121.704 122.820 0.072 0.000 1.902 505 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 505 A C 2.190 179.817 177.584 0.072 0.000 1.181 505 A CA 1.906 53.986 52.037 0.071 0.000 0.623 505 A CB -0.630 18.412 19.000 0.070 0.000 0.818 505 A HN 0.661 nan 8.150 nan 0.000 0.443 506 Q N -0.990 118.854 119.800 0.074 0.000 2.084 506 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 506 Q C 1.942 178.007 176.000 0.109 0.000 0.978 506 Q CA 1.245 57.095 55.803 0.079 0.000 0.844 506 Q CB -0.263 28.523 28.738 0.080 0.000 0.898 506 Q HN 0.477 nan 8.270 nan 0.000 0.426 507 L N 0.090 121.388 121.223 0.124 0.000 2.027 507 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 507 L C 2.032 178.990 176.870 0.147 0.000 1.074 507 L CA 1.657 56.597 54.840 0.167 0.000 0.745 507 L CB -0.837 41.294 42.059 0.119 0.000 0.898 507 L HN 0.272 nan 8.230 nan 0.000 0.433 508 L N -1.666 119.620 121.223 0.106 0.000 2.217 508 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 508 L C 2.360 179.285 176.870 0.093 0.000 1.107 508 L CA 0.601 55.497 54.840 0.095 0.000 0.783 508 L CB -0.379 41.729 42.059 0.081 0.000 0.919 508 L HN 0.236 nan 8.230 nan 0.000 0.442 509 L N -0.366 120.908 121.223 0.085 0.000 2.217 509 L HA -0.147 4.192 4.340 -0.000 0.000 0.211 509 L C 2.400 179.320 176.870 0.083 0.000 1.107 509 L CA 0.940 55.824 54.840 0.074 0.000 0.783 509 L CB -0.175 41.917 42.059 0.056 0.000 0.919 509 L HN 0.215 nan 8.230 nan 0.000 0.442 510 I N -0.295 120.330 120.570 0.091 0.000 2.361 510 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 510 I C 2.278 178.470 176.117 0.125 0.000 1.133 510 I CA 1.129 62.478 61.300 0.082 0.000 1.413 510 I CB -0.188 37.843 38.000 0.052 0.000 1.073 510 I HN 0.217 nan 8.210 nan 0.000 0.424 511 L N 0.365 121.663 121.223 0.125 0.000 2.127 511 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 511 L C 2.753 179.674 176.870 0.085 0.000 1.089 511 L CA 1.676 56.578 54.840 0.104 0.000 0.757 511 L CB -0.862 41.253 42.059 0.093 0.000 0.899 511 L HN 0.412 nan 8.230 nan 0.000 0.434 512 S N -1.484 114.272 115.700 0.094 0.000 2.406 512 S HA -0.244 4.225 4.470 -0.000 0.000 0.228 512 S C 1.888 176.553 174.600 0.110 0.000 1.020 512 S CA 1.080 59.331 58.200 0.085 0.000 0.965 512 S CB -0.499 62.746 63.200 0.075 0.000 0.798 512 S HN 0.556 nan 8.310 nan 0.000 0.488 513 H N 1.556 120.655 119.070 0.048 0.000 2.395 513 H HA 0.225 4.781 4.556 -0.000 0.000 0.299 513 H C 1.746 177.084 175.328 0.018 0.000 1.070 513 H CA 1.709 57.787 56.048 0.050 0.000 1.356 513 H CB -0.409 29.350 29.762 -0.004 0.000 1.401 513 H HN 0.418 nan 8.280 nan 0.000 0.524 514 I N -0.112 120.437 120.570 -0.035 0.000 2.226 514 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 514 I C 2.596 178.650 176.117 -0.105 0.000 1.100 514 I CA 1.262 62.511 61.300 -0.086 0.000 1.374 514 I CB -0.257 37.752 38.000 0.014 0.000 1.057 514 I HN 0.185 nan 8.210 nan 0.000 0.413 515 R N 0.628 121.102 120.500 -0.043 0.000 2.096 515 R HA -0.270 4.070 4.340 -0.000 0.000 0.240 515 R C 2.463 178.752 176.300 -0.018 0.000 1.139 515 R CA 1.923 58.003 56.100 -0.034 0.000 0.952 515 R CB -0.815 29.487 30.300 0.003 0.000 0.854 515 R HN 0.415 nan 8.270 nan 0.000 0.436 516 H N 0.086 119.065 119.070 -0.151 0.000 2.290 516 H HA -0.068 4.487 4.556 -0.001 0.000 0.298 516 H C 1.851 177.060 175.328 -0.198 0.000 1.087 516 H CA 2.515 58.467 56.048 -0.159 0.000 1.291 516 H CB -0.402 29.265 29.762 -0.159 0.000 1.369 516 H HN 0.213 nan 8.280 nan 0.000 0.492 517 M N -0.685 118.679 119.600 -0.393 0.000 2.082 517 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 517 M C 2.681 178.855 176.300 -0.210 0.000 1.069 517 M CA 2.039 57.107 55.300 -0.387 0.000 1.102 517 M CB -0.397 31.968 32.600 -0.392 0.000 1.336 517 M HN 0.315 nan 8.290 nan 0.000 0.404 518 S N 0.432 116.026 115.700 -0.177 0.000 2.368 518 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 518 S C 1.414 175.927 174.600 -0.146 0.000 1.030 518 S CA 1.831 59.920 58.200 -0.185 0.000 0.999 518 S CB -0.465 62.609 63.200 -0.211 0.000 0.844 518 S HN 0.536 nan 8.310 nan 0.000 0.459 519 N N 0.574 119.225 118.700 -0.081 0.000 2.084 519 N HA -0.079 4.660 4.740 -0.000 0.000 0.190 519 N C 1.949 177.454 175.510 -0.009 0.000 1.030 519 N CA 1.220 54.250 53.050 -0.033 0.000 0.849 519 N CB -0.080 38.419 38.487 0.020 0.000 1.012 519 N HN 0.347 nan 8.380 nan 0.000 0.423 520 K N 0.555 120.956 120.400 0.002 0.000 2.032 520 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 520 K C 2.241 178.838 176.600 -0.005 0.000 1.048 520 K CA 1.318 57.603 56.287 -0.003 0.000 0.927 520 K CB -0.617 31.856 32.500 -0.046 0.000 0.712 520 K HN 0.263 nan 8.250 nan 0.000 0.441 521 G N 1.454 110.231 108.800 -0.039 0.000 2.469 521 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 521 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 521 G C 1.485 176.393 174.900 0.014 0.000 1.150 521 G CA 0.685 45.780 45.100 -0.007 0.000 0.763 521 G HN 0.120 nan 8.290 nan 0.000 0.561 522 M N 0.388 119.963 119.600 -0.042 0.000 2.319 522 M HA 0.058 4.537 4.480 -0.000 0.000 0.265 522 M C 2.300 178.613 176.300 0.022 0.000 1.068 522 M CA 0.704 55.983 55.300 -0.034 0.000 1.118 522 M CB -0.808 31.743 32.600 -0.082 0.000 1.395 522 M HN 0.388 nan 8.290 nan 0.000 0.435 523 E N -0.643 119.579 120.200 0.037 0.000 2.058 523 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 523 E C 2.018 178.681 176.600 0.104 0.000 0.997 523 E CA 1.171 57.607 56.400 0.060 0.000 0.801 523 E CB -0.324 29.411 29.700 0.059 0.000 0.746 523 E HN 0.617 nan 8.360 nan 0.000 0.450 524 H N 0.645 119.724 119.070 0.014 0.000 2.321 524 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 524 H C 1.146 176.495 175.328 0.034 0.000 1.087 524 H CA 0.496 56.557 56.048 0.022 0.000 1.319 524 H CB 0.043 29.818 29.762 0.021 0.000 1.379 524 H HN -0.041 nan 8.280 nan 0.000 0.501 536 L N 1.658 122.834 121.223 -0.079 0.000 2.079 536 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 536 L C 1.831 178.654 176.870 -0.079 0.000 1.081 536 L CA 1.877 56.614 54.840 -0.172 0.000 0.752 536 L CB -0.849 40.991 42.059 -0.365 0.000 0.896 536 L HN 0.574 nan 8.230 nan 0.000 0.433 537 Y N 0.644 120.913 120.300 -0.051 0.000 2.114 537 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 537 Y C 2.433 178.322 175.900 -0.018 0.000 1.165 537 Y CA 2.128 60.219 58.100 -0.015 0.000 1.148 537 Y CB -0.446 38.022 38.460 0.013 0.000 0.972 537 Y HN 0.350 nan 8.280 nan 0.000 0.504 538 D N -0.597 119.918 120.400 0.190 0.000 2.183 538 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 538 D C 2.293 178.624 176.300 0.052 0.000 0.969 538 D CA 0.862 54.922 54.000 0.100 0.000 0.842 538 D CB -0.523 40.313 40.800 0.060 0.000 0.957 538 D HN 0.383 nan 8.370 nan 0.000 0.484 539 L N 0.190 121.426 121.223 0.021 0.000 2.072 539 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 539 L C 2.236 179.094 176.870 -0.019 0.000 1.079 539 L CA 0.721 55.552 54.840 -0.014 0.000 0.752 539 L CB -0.072 41.957 42.059 -0.049 0.000 0.906 539 L HN -0.044 nan 8.230 nan 0.000 0.436 540 L N -0.673 120.537 121.223 -0.020 0.000 1.989 540 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 540 L C 2.555 179.435 176.870 0.017 0.000 1.071 540 L CA 1.300 56.133 54.840 -0.012 0.000 0.749 540 L CB -0.611 41.421 42.059 -0.045 0.000 0.890 540 L HN 0.330 nan 8.230 nan 0.000 0.431 541 L N 0.006 121.263 121.223 0.056 0.000 2.042 541 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 541 L C 2.488 179.349 176.870 -0.014 0.000 1.076 541 L CA 1.928 56.784 54.840 0.028 0.000 0.749 541 L CB -0.395 41.704 42.059 0.067 0.000 0.893 541 L HN 0.300 nan 8.230 nan 0.000 0.432 542 E N -1.160 119.034 120.200 -0.010 0.000 2.051 542 E HA -0.230 4.120 4.350 -0.000 0.000 0.189 542 E C 2.272 178.808 176.600 -0.107 0.000 0.979 542 E CA 1.142 57.520 56.400 -0.036 0.000 0.803 542 E CB -0.197 29.499 29.700 -0.006 0.000 0.761 542 E HN 0.507 nan 8.360 nan 0.000 0.451 543 M N 0.027 119.574 119.600 -0.089 0.000 2.099 543 M HA -0.122 4.357 4.480 -0.000 0.000 0.262 543 M C 1.775 178.022 176.300 -0.089 0.000 1.067 543 M CA 0.858 56.090 55.300 -0.113 0.000 1.124 543 M CB 0.095 32.654 32.600 -0.067 0.000 1.353 543 M HN 0.214 nan 8.290 nan 0.000 0.410 544 L N 0.183 121.382 121.223 -0.041 0.000 2.141 544 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 544 L C 1.871 178.717 176.870 -0.039 0.000 1.094 544 L CA 1.828 56.662 54.840 -0.010 0.000 0.763 544 L CB -1.266 40.810 42.059 0.029 0.000 0.908 544 L HN 0.323 nan 8.230 nan 0.000 0.437 545 D N 0.031 120.392 120.400 -0.065 0.000 2.269 545 D HA -0.007 4.632 4.640 -0.000 0.000 0.208 545 D C 0.902 177.160 176.300 -0.070 0.000 0.963 545 D CA 0.849 54.812 54.000 -0.061 0.000 0.864 545 D CB 0.073 40.843 40.800 -0.051 0.000 0.936 545 D HN 0.260 nan 8.370 nan 0.000 0.505 546 A N 0.603 123.339 122.820 -0.139 0.000 2.237 546 A HA -0.195 4.125 4.320 -0.000 0.000 0.281 546 A C -0.367 177.160 177.584 -0.096 0.000 1.414 546 A CA 0.780 52.725 52.037 -0.153 0.000 0.733 546 A CB -2.820 16.141 19.000 -0.066 0.000 1.168 546 A HN 0.633 nan 8.150 nan 0.000 0.347 547 H N 0.200 119.271 119.070 0.001 0.000 3.629 547 H HA 0.663 5.219 4.556 -0.000 0.000 0.245 547 H C 0.568 175.896 175.328 -0.000 0.000 1.599 547 H CA 0.524 56.572 56.048 0.000 0.000 1.557 547 H CB -0.088 29.675 29.762 0.000 0.000 1.823 547 H HN 0.909 nan 8.280 nan 0.000 0.614 548 R N 0.000 120.566 120.500 0.109 0.000 2.786 548 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 548 R CA 0.000 56.140 56.100 0.067 0.000 0.921 548 R CB 0.000 30.350 30.300 0.083 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535