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_C 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 MSNKGMEHLY SMXXXXXXPL 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 0.000 177.604 177.584 0.033 0.000 1.274 307 A CA 0.000 52.051 52.037 0.024 0.000 0.836 307 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 308 L N 2.087 123.324 121.223 0.023 0.000 2.688 308 L HA 0.197 4.536 4.340 -0.002 0.000 0.234 308 L C 1.773 178.644 176.870 0.002 0.000 1.192 308 L CA 0.979 55.832 54.840 0.021 0.000 0.984 308 L CB 0.319 42.391 42.059 0.022 0.000 1.232 308 L HN 0.650 nan 8.230 nan 0.000 0.465 309 S N -0.947 114.751 115.700 -0.003 0.000 2.548 309 S HA 0.194 4.663 4.470 -0.002 0.000 0.215 309 S C 0.740 175.332 174.600 -0.015 0.000 0.976 309 S CA -0.382 57.813 58.200 -0.010 0.000 0.908 309 S CB -0.055 63.139 63.200 -0.010 0.000 0.781 309 S HN 0.275 nan 8.310 nan 0.000 0.519 310 L N 3.320 124.534 121.223 -0.016 0.000 2.426 310 L HA 0.282 4.620 4.340 -0.002 0.000 0.271 310 L C 1.115 177.959 176.870 -0.044 0.000 1.169 310 L CA -0.426 54.398 54.840 -0.027 0.000 0.836 310 L CB 0.529 42.572 42.059 -0.026 0.000 1.112 310 L HN 0.307 nan 8.230 nan 0.000 0.465 311 T N -0.744 113.775 114.554 -0.057 0.000 2.816 311 T HA 0.329 4.678 4.350 -0.002 0.000 0.282 311 T C 1.236 175.850 174.700 -0.143 0.000 0.993 311 T CA -0.197 61.847 62.100 -0.094 0.000 0.994 311 T CB 1.426 70.241 68.868 -0.089 0.000 1.025 311 T HN 0.642 nan 8.240 nan 0.000 0.529 312 A N 0.865 123.531 122.820 -0.257 0.000 1.917 312 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 312 A C 2.078 179.505 177.584 -0.262 0.000 1.182 312 A CA 1.949 53.774 52.037 -0.354 0.000 0.633 312 A CB -1.086 17.424 19.000 -0.816 0.000 0.819 312 A HN 0.928 nan 8.150 nan 0.000 0.448 313 D N -0.620 119.635 120.400 -0.242 0.000 2.144 313 D HA -0.129 4.509 4.640 -0.002 0.000 0.200 313 D C 2.177 178.451 176.300 -0.043 0.000 0.978 313 D CA 1.445 55.400 54.000 -0.075 0.000 0.833 313 D CB -0.391 40.401 40.800 -0.013 0.000 0.961 313 D HN 0.664 nan 8.370 nan 0.000 0.470 314 Q N -0.217 119.552 119.800 -0.051 0.000 2.224 314 Q HA -0.114 4.225 4.340 -0.002 0.000 0.203 314 Q C 2.030 178.013 176.000 -0.029 0.000 0.970 314 Q CA 0.823 56.608 55.803 -0.030 0.000 0.865 314 Q CB -0.072 28.649 28.738 -0.029 0.000 0.922 314 Q HN 0.189 nan 8.270 nan 0.000 0.445 315 M N 0.137 119.711 119.600 -0.044 0.000 2.077 315 M HA -0.114 4.364 4.480 -0.002 0.000 0.261 315 M C 1.915 178.199 176.300 -0.027 0.000 1.070 315 M CA 1.430 56.707 55.300 -0.038 0.000 1.125 315 M CB -0.215 32.356 32.600 -0.048 0.000 1.339 315 M HN -0.022 nan 8.290 nan 0.000 0.409 316 V N -0.365 119.535 119.914 -0.025 0.000 2.392 316 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 316 V C 2.466 178.561 176.094 0.002 0.000 1.059 316 V CA 2.105 64.400 62.300 -0.008 0.000 1.051 316 V CB -1.081 30.748 31.823 0.010 0.000 0.658 316 V HN 0.581 nan 8.190 nan 0.000 0.455 317 S N -0.784 114.917 115.700 0.003 0.000 2.377 317 S HA -0.010 4.459 4.470 -0.002 0.000 0.223 317 S C 2.233 176.842 174.600 0.014 0.000 1.030 317 S CA 1.081 59.289 58.200 0.012 0.000 0.970 317 S CB -0.287 62.920 63.200 0.011 0.000 0.830 317 S HN 0.628 nan 8.310 nan 0.000 0.473 318 A N 1.542 124.364 122.820 0.005 0.000 1.892 318 A HA -0.114 4.204 4.320 -0.002 0.000 0.218 318 A C 2.067 179.659 177.584 0.014 0.000 1.188 318 A CA 1.464 53.503 52.037 0.003 0.000 0.631 318 A CB -0.827 18.166 19.000 -0.012 0.000 0.822 318 A HN 0.494 nan 8.150 nan 0.000 0.447 319 L N -1.079 120.151 121.223 0.012 0.000 2.109 319 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 319 L C 2.544 179.455 176.870 0.067 0.000 1.086 319 L CA 0.796 55.659 54.840 0.038 0.000 0.760 319 L CB -0.437 41.629 42.059 0.011 0.000 0.910 319 L HN 0.356 nan 8.230 nan 0.000 0.437 320 L N -0.402 120.846 121.223 0.042 0.000 2.093 320 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 320 L C 1.957 178.868 176.870 0.068 0.000 1.085 320 L CA 1.309 56.179 54.840 0.050 0.000 0.755 320 L CB -0.374 41.708 42.059 0.039 0.000 0.904 320 L HN 0.252 nan 8.230 nan 0.000 0.435 321 D N -0.496 119.941 120.400 0.061 0.000 2.312 321 D HA -0.073 4.566 4.640 -0.002 0.000 0.211 321 D C 1.835 178.188 176.300 0.088 0.000 0.964 321 D CA 0.802 54.841 54.000 0.064 0.000 0.877 321 D CB 0.272 41.100 40.800 0.047 0.000 0.924 321 D HN 0.266 nan 8.370 nan 0.000 0.515 322 A N -0.177 122.713 122.820 0.117 0.000 2.308 322 A HA 0.083 4.402 4.320 -0.002 0.000 0.217 322 A C 0.696 178.456 177.584 0.293 0.000 1.216 322 A CA -0.113 52.032 52.037 0.180 0.000 0.864 322 A CB 0.063 19.147 19.000 0.141 0.000 0.902 322 A HN 0.007 nan 8.150 nan 0.000 0.499 323 E N 2.057 122.374 120.200 0.194 0.000 2.465 323 E HA 0.112 4.460 4.350 -0.002 0.000 0.260 323 E C -2.073 174.584 176.600 0.095 0.000 0.980 323 E CA -1.103 55.365 56.400 0.113 0.000 0.927 323 E CB 0.490 30.236 29.700 0.077 0.000 0.934 323 E HN 0.394 nan 8.360 nan 0.000 0.459 324 P HA 0.286 nan 4.420 nan 0.000 0.276 324 P C -2.445 174.860 177.300 0.008 0.000 1.252 324 P CA -1.172 61.959 63.100 0.052 0.000 0.802 324 P CB -0.033 31.660 31.700 -0.010 0.000 1.035 325 P HA 0.379 nan 4.420 nan 0.000 0.276 325 P C -0.451 176.783 177.300 -0.111 0.000 1.261 325 P CA -0.321 62.741 63.100 -0.064 0.000 0.800 325 P CB 0.599 32.248 31.700 -0.085 0.000 1.066 326 I N 0.689 121.217 120.570 -0.071 0.000 2.321 326 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 326 I C 0.460 176.517 176.117 -0.099 0.000 0.998 326 I CA -0.452 60.792 61.300 -0.094 0.000 1.227 326 I CB 0.558 38.500 38.000 -0.097 0.000 1.368 326 I HN 0.075 nan 8.210 nan 0.000 0.466 327 L N 5.901 127.059 121.223 -0.108 0.000 2.400 327 L HA 0.474 4.813 4.340 -0.002 0.000 0.264 327 L C -0.935 175.890 176.870 -0.074 0.000 1.061 327 L CA -0.912 53.913 54.840 -0.025 0.000 0.799 327 L CB 0.808 42.850 42.059 -0.029 0.000 1.240 327 L HN 0.363 nan 8.230 nan 0.000 0.461 328 Y N -0.402 119.896 120.300 -0.004 0.000 2.420 328 Y HA 0.189 4.737 4.550 -0.003 0.000 0.334 328 Y C 0.618 176.530 175.900 0.020 0.000 1.094 328 Y CA -0.145 57.962 58.100 0.010 0.000 1.126 328 Y CB 2.032 40.497 38.460 0.009 0.000 1.217 328 Y HN 0.449 nan 8.280 nan 0.000 0.462 329 S N 2.835 118.621 115.700 0.143 0.000 2.515 329 S HA 0.015 4.483 4.470 -0.002 0.000 0.285 329 S C -0.106 174.557 174.600 0.105 0.000 1.265 329 S CA -0.283 57.978 58.200 0.100 0.000 1.079 329 S CB -0.112 63.130 63.200 0.070 0.000 0.877 329 S HN 0.748 nan 8.310 nan 0.000 0.493 342 M N 4.256 123.834 119.600 -0.035 0.000 2.132 342 M HA 0.206 4.685 4.480 -0.002 0.000 0.263 342 M C 1.734 177.988 176.300 -0.078 0.000 1.065 342 M CA 1.916 57.175 55.300 -0.067 0.000 1.122 342 M CB -0.661 31.893 32.600 -0.078 0.000 1.365 342 M HN 0.823 nan 8.290 nan 0.000 0.411 343 M N -0.305 119.270 119.600 -0.042 0.000 2.132 343 M HA 0.062 4.540 4.480 -0.002 0.000 0.263 343 M C 2.003 178.302 176.300 -0.001 0.000 1.065 343 M CA 1.906 57.197 55.300 -0.015 0.000 1.122 343 M CB -1.419 31.202 32.600 0.034 0.000 1.365 343 M HN 0.336 nan 8.290 nan 0.000 0.411 344 G N 0.093 108.894 108.800 0.001 0.000 2.476 344 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 344 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 344 G C 1.572 176.471 174.900 -0.002 0.000 1.164 344 G CA 1.122 46.225 45.100 0.005 0.000 0.768 344 G HN 0.475 nan 8.290 nan 0.000 0.560 345 L N -0.163 121.048 121.223 -0.020 0.000 2.017 345 L HA -0.022 4.316 4.340 -0.002 0.000 0.208 345 L C 2.972 179.824 176.870 -0.029 0.000 1.073 345 L CA 0.837 55.663 54.840 -0.022 0.000 0.745 345 L CB -0.409 41.626 42.059 -0.039 0.000 0.894 345 L HN 0.234 nan 8.230 nan 0.000 0.432 346 L N -1.179 120.002 121.223 -0.070 0.000 2.141 346 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 346 L C 2.552 179.434 176.870 0.020 0.000 1.094 346 L CA 1.153 55.949 54.840 -0.073 0.000 0.763 346 L CB -0.784 41.170 42.059 -0.175 0.000 0.908 346 L HN 0.242 nan 8.230 nan 0.000 0.437 347 T N -0.576 113.995 114.554 0.028 0.000 2.777 347 T HA -0.182 4.166 4.350 -0.002 0.000 0.266 347 T C 1.691 176.420 174.700 0.048 0.000 1.040 347 T CA 1.826 63.960 62.100 0.056 0.000 1.141 347 T CB -0.236 68.662 68.868 0.049 0.000 0.868 347 T HN 0.329 nan 8.240 nan 0.000 0.444 348 N N 0.490 119.210 118.700 0.034 0.000 2.120 348 N HA -0.071 4.667 4.740 -0.002 0.000 0.188 348 N C 1.750 177.289 175.510 0.048 0.000 1.024 348 N CA 0.763 53.834 53.050 0.035 0.000 0.852 348 N CB -0.300 38.205 38.487 0.030 0.000 1.003 348 N HN 0.164 nan 8.380 nan 0.000 0.424 349 L N 0.743 121.997 121.223 0.052 0.000 1.970 349 L HA -0.029 4.310 4.340 -0.002 0.000 0.212 349 L C 2.180 179.099 176.870 0.082 0.000 1.071 349 L CA 2.211 57.091 54.840 0.067 0.000 0.751 349 L CB -1.275 40.825 42.059 0.068 0.000 0.889 349 L HN 0.235 nan 8.230 nan 0.000 0.432 350 A N -0.741 122.140 122.820 0.101 0.000 1.883 350 A HA -0.265 4.053 4.320 -0.002 0.000 0.217 350 A C 2.010 179.649 177.584 0.092 0.000 1.186 350 A CA 2.046 54.162 52.037 0.132 0.000 0.624 350 A CB -1.099 18.016 19.000 0.191 0.000 0.822 350 A HN 0.601 nan 8.150 nan 0.000 0.444 351 D N -0.751 119.683 120.400 0.055 0.000 2.149 351 D HA -0.138 4.500 4.640 -0.002 0.000 0.198 351 D C 2.162 178.483 176.300 0.035 0.000 0.990 351 D CA 1.210 55.218 54.000 0.014 0.000 0.839 351 D CB -0.277 40.527 40.800 0.005 0.000 0.948 351 D HN 0.479 nan 8.370 nan 0.000 0.460 352 R N 0.274 120.814 120.500 0.066 0.000 2.093 352 R HA 0.012 4.351 4.340 -0.002 0.000 0.224 352 R C 2.100 178.497 176.300 0.162 0.000 1.101 352 R CA 0.660 56.823 56.100 0.104 0.000 0.979 352 R CB 0.026 30.388 30.300 0.103 0.000 0.877 352 R HN 0.281 nan 8.270 nan 0.000 0.441 353 E N 0.676 120.949 120.200 0.121 0.000 2.204 353 E HA -0.197 4.151 4.350 -0.002 0.000 0.195 353 E C 1.783 178.471 176.600 0.146 0.000 0.990 353 E CA 0.647 57.120 56.400 0.122 0.000 0.821 353 E CB -0.036 29.709 29.700 0.075 0.000 0.750 353 E HN 0.114 nan 8.360 nan 0.000 0.477 354 L N 0.618 121.902 121.223 0.102 0.000 2.083 354 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 354 L C 2.169 179.067 176.870 0.047 0.000 1.083 354 L CA 1.230 56.107 54.840 0.060 0.000 0.752 354 L CB -0.134 41.904 42.059 -0.036 0.000 0.899 354 L HN -0.047 nan 8.230 nan 0.000 0.433 355 V N -0.581 119.356 119.914 0.039 0.000 2.343 355 V HA -0.332 3.786 4.120 -0.002 0.000 0.247 355 V C 2.480 178.528 176.094 -0.075 0.000 1.051 355 V CA 2.018 64.294 62.300 -0.040 0.000 1.036 355 V CB -1.044 30.733 31.823 -0.077 0.000 0.654 355 V HN 0.565 nan 8.190 nan 0.000 0.451 356 H N -1.061 118.018 119.070 0.015 0.000 2.428 356 H HA -0.056 4.500 4.556 -0.001 0.000 0.296 356 H C 2.274 177.642 175.328 0.067 0.000 1.062 356 H CA 1.771 57.838 56.048 0.032 0.000 1.350 356 H CB -0.022 29.762 29.762 0.037 0.000 1.403 356 H HN 0.386 nan 8.280 nan 0.000 0.533 357 M N 0.607 120.320 119.600 0.189 0.000 2.149 357 M HA -0.165 4.314 4.480 -0.002 0.000 0.261 357 M C 1.686 178.118 176.300 0.220 0.000 1.064 357 M CA 1.289 56.730 55.300 0.236 0.000 1.102 357 M CB 0.032 32.739 32.600 0.179 0.000 1.369 357 M HN 0.053 nan 8.290 nan 0.000 0.408 358 I N 1.426 122.024 120.570 0.046 0.000 2.179 358 I HA -0.292 3.876 4.170 -0.002 0.000 0.242 358 I C 2.035 178.023 176.117 -0.216 0.000 1.088 358 I CA 1.361 62.611 61.300 -0.084 0.000 1.357 358 I CB -1.619 36.298 38.000 -0.138 0.000 1.051 358 I HN 0.355 nan 8.210 nan 0.000 0.409 359 N N -0.433 118.127 118.700 -0.233 0.000 2.069 359 N HA -0.263 4.475 4.740 -0.002 0.000 0.191 359 N C 1.704 177.203 175.510 -0.019 0.000 1.031 359 N CA 1.440 54.358 53.050 -0.221 0.000 0.852 359 N CB -0.824 37.624 38.487 -0.064 0.000 1.018 359 N HN 0.565 nan 8.380 nan 0.000 0.423 360 W N 1.994 123.235 121.300 -0.099 0.000 2.335 360 W HA -0.121 4.538 4.660 -0.002 0.000 0.311 360 W C 2.308 178.731 176.519 -0.160 0.000 1.213 360 W CA 2.456 59.746 57.345 -0.093 0.000 1.274 360 W CB -0.588 28.824 29.460 -0.080 0.000 1.148 360 W HN 0.080 nan 8.180 nan 0.000 0.498 361 A N 0.724 123.228 122.820 -0.527 0.000 1.930 361 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 361 A C 1.970 179.101 177.584 -0.755 0.000 1.175 361 A CA 1.707 53.055 52.037 -1.149 0.000 0.627 361 A CB -0.732 17.701 19.000 -0.946 0.000 0.815 361 A HN 0.192 nan 8.150 nan 0.000 0.443 362 K N -0.051 120.189 120.400 -0.267 0.000 2.281 362 K HA -0.081 4.237 4.320 -0.002 0.000 0.203 362 K C 1.618 178.198 176.600 -0.033 0.000 1.046 362 K CA 1.103 57.407 56.287 0.029 0.000 0.938 362 K CB -0.251 32.358 32.500 0.182 0.000 0.737 362 K HN 0.532 nan 8.250 nan 0.000 0.458 363 R N 0.224 120.617 120.500 -0.177 0.000 2.334 363 R HA 0.122 4.460 4.340 -0.002 0.000 0.216 363 R C 0.045 176.204 176.300 -0.234 0.000 0.905 363 R CA -0.132 55.882 56.100 -0.144 0.000 1.064 363 R CB 0.571 30.825 30.300 -0.077 0.000 1.046 363 R HN -0.156 nan 8.270 nan 0.000 0.508 364 V N 3.951 123.608 119.914 -0.428 0.000 2.470 364 V HA 0.107 4.226 4.120 -0.002 0.000 0.276 364 V C -2.073 173.929 176.094 -0.153 0.000 1.040 364 V CA -1.692 60.377 62.300 -0.386 0.000 1.008 364 V CB 0.873 32.306 31.823 -0.649 0.000 0.990 364 V HN -0.010 nan 8.190 nan 0.000 0.477 365 P HA 0.224 nan 4.420 nan 0.000 0.264 365 P C 0.986 178.292 177.300 0.010 0.000 1.193 365 P CA 1.331 64.418 63.100 -0.021 0.000 0.763 365 P CB 0.586 32.275 31.700 -0.018 0.000 0.810 366 G N 2.432 111.267 108.800 0.058 0.000 2.258 366 G HA2 -0.366 3.592 3.960 -0.002 0.000 0.233 366 G HA3 -0.366 3.592 3.960 -0.002 0.000 0.233 366 G C 0.857 175.767 174.900 0.017 0.000 1.006 366 G CA 0.118 45.263 45.100 0.074 0.000 0.620 366 G HN 0.478 nan 8.290 nan 0.000 0.511 367 F N 1.535 121.413 119.950 -0.119 0.000 2.146 367 F HA 0.194 4.719 4.527 -0.003 0.000 0.298 367 F C 2.552 178.312 175.800 -0.066 0.000 1.096 367 F CA 2.228 60.150 58.000 -0.129 0.000 1.275 367 F CB -0.115 38.771 39.000 -0.189 0.000 1.008 367 F HN 0.090 nan 8.300 nan 0.000 0.480 368 V N 0.039 119.989 119.914 0.060 0.000 2.970 368 V HA -0.198 3.921 4.120 -0.002 0.000 0.260 368 V C 1.481 177.567 176.094 -0.014 0.000 1.100 368 V CA 1.699 64.006 62.300 0.011 0.000 1.122 368 V CB -0.607 31.250 31.823 0.056 0.000 0.721 368 V HN 0.260 nan 8.190 nan 0.000 0.483 369 D N -0.459 119.963 120.400 0.038 0.000 2.312 369 D HA 0.026 4.665 4.640 -0.002 0.000 0.211 369 D C 0.937 177.269 176.300 0.053 0.000 0.964 369 D CA 0.392 54.450 54.000 0.096 0.000 0.877 369 D CB 0.165 41.164 40.800 0.331 0.000 0.924 369 D HN 0.257 nan 8.370 nan 0.000 0.515 370 L N 0.985 122.166 121.223 -0.070 0.000 2.453 370 L HA 0.120 4.459 4.340 -0.002 0.000 0.261 370 L C 0.966 177.756 176.870 -0.132 0.000 1.179 370 L CA 0.208 54.977 54.840 -0.118 0.000 0.813 370 L CB 0.959 42.845 42.059 -0.288 0.000 1.110 370 L HN -0.143 nan 8.230 nan 0.000 0.466 371 T N 1.606 116.105 114.554 -0.093 0.000 2.900 371 T HA 0.048 4.396 4.350 -0.002 0.000 0.307 371 T C 1.134 175.750 174.700 -0.140 0.000 1.065 371 T CA -0.415 61.628 62.100 -0.094 0.000 1.105 371 T CB 0.898 69.735 68.868 -0.053 0.000 0.979 371 T HN 0.450 nan 8.240 nan 0.000 0.544 372 L N 2.495 123.623 121.223 -0.158 0.000 1.989 372 L HA -0.146 4.193 4.340 -0.002 0.000 0.211 372 L C 2.292 179.106 176.870 -0.093 0.000 1.071 372 L CA 2.047 56.787 54.840 -0.167 0.000 0.749 372 L CB -0.819 41.100 42.059 -0.233 0.000 0.890 372 L HN 0.687 nan 8.230 nan 0.000 0.431 373 H N -0.108 118.935 119.070 -0.045 0.000 2.421 373 H HA -0.110 4.444 4.556 -0.002 0.000 0.298 373 H C 2.032 177.349 175.328 -0.020 0.000 1.087 373 H CA 1.549 57.604 56.048 0.012 0.000 1.330 373 H CB -0.379 29.433 29.762 0.083 0.000 1.388 373 H HN 0.509 nan 8.280 nan 0.000 0.526 374 D N 0.646 121.049 120.400 0.004 0.000 2.144 374 D HA -0.115 4.523 4.640 -0.002 0.000 0.200 374 D C 2.044 178.289 176.300 -0.092 0.000 0.978 374 D CA 0.640 54.573 54.000 -0.112 0.000 0.833 374 D CB 0.047 40.760 40.800 -0.146 0.000 0.961 374 D HN 0.475 nan 8.370 nan 0.000 0.470 375 Q N 0.440 120.119 119.800 -0.201 0.000 2.077 375 Q HA -0.143 4.196 4.340 -0.002 0.000 0.206 375 Q C 2.455 178.477 176.000 0.035 0.000 0.989 375 Q CA 1.103 56.738 55.803 -0.280 0.000 0.853 375 Q CB -0.016 28.508 28.738 -0.356 0.000 0.907 375 Q HN 0.141 nan 8.270 nan 0.000 0.418 376 V N 0.053 119.963 119.914 -0.007 0.000 2.307 376 V HA -0.276 3.842 4.120 -0.002 0.000 0.245 376 V C 2.156 178.277 176.094 0.045 0.000 1.045 376 V CA 2.222 64.475 62.300 -0.078 0.000 1.024 376 V CB -0.696 30.876 31.823 -0.418 0.000 0.651 376 V HN 0.456 nan 8.190 nan 0.000 0.449 377 H N 0.205 119.324 119.070 0.080 0.000 2.352 377 H HA -0.150 4.404 4.556 -0.003 0.000 0.299 377 H C 2.013 177.438 175.328 0.161 0.000 1.097 377 H CA 2.011 58.156 56.048 0.161 0.000 1.311 377 H CB -0.344 29.439 29.762 0.035 0.000 1.377 377 H HN 0.322 nan 8.280 nan 0.000 0.504 378 L N -0.457 120.744 121.223 -0.037 0.000 2.046 378 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 378 L C 2.652 179.576 176.870 0.090 0.000 1.077 378 L CA 1.178 56.020 54.840 0.002 0.000 0.747 378 L CB -0.430 41.761 42.059 0.221 0.000 0.896 378 L HN 0.316 nan 8.230 nan 0.000 0.432 379 L N -0.456 120.874 121.223 0.178 0.000 2.093 379 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 379 L C 2.621 179.654 176.870 0.272 0.000 1.085 379 L CA 1.130 56.096 54.840 0.211 0.000 0.755 379 L CB -0.338 41.834 42.059 0.190 0.000 0.904 379 L HN 0.318 nan 8.230 nan 0.000 0.435 380 E N -0.382 119.951 120.200 0.222 0.000 2.153 380 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 380 E C 2.041 178.825 176.600 0.306 0.000 0.988 380 E CA 1.428 58.026 56.400 0.330 0.000 0.811 380 E CB 0.201 30.081 29.700 0.300 0.000 0.746 380 E HN 0.444 nan 8.360 nan 0.000 0.466 381 S N -0.082 115.676 115.700 0.097 0.000 2.425 381 S HA 0.056 4.524 4.470 -0.002 0.000 0.225 381 S C 1.787 176.380 174.600 -0.012 0.000 1.024 381 S CA 0.666 58.873 58.200 0.011 0.000 0.951 381 S CB 0.436 63.578 63.200 -0.097 0.000 0.796 381 S HN 0.377 nan 8.310 nan 0.000 0.498 382 A N 1.509 124.355 122.820 0.043 0.000 2.169 382 A HA 0.136 4.455 4.320 -0.002 0.000 0.210 382 A C 1.798 179.371 177.584 -0.017 0.000 1.168 382 A CA 0.011 52.051 52.037 0.005 0.000 0.813 382 A CB -0.656 18.382 19.000 0.063 0.000 0.861 382 A HN 0.786 nan 8.150 nan 0.000 0.481 383 W N -0.354 120.964 121.300 0.030 0.000 2.342 383 W HA -0.170 4.489 4.660 -0.001 0.000 0.297 383 W C 1.192 177.719 176.519 0.014 0.000 1.213 383 W CA 1.280 58.645 57.345 0.033 0.000 1.251 383 W CB -0.982 28.506 29.460 0.047 0.000 1.136 383 W HN 0.301 nan 8.180 nan 0.000 0.526 384 L N 1.696 122.315 121.223 -1.007 0.000 2.131 384 L HA 0.001 4.340 4.340 -0.002 0.000 0.206 384 L C 2.532 179.162 176.870 -0.400 0.000 1.087 384 L CA 1.968 56.245 54.840 -0.937 0.000 0.767 384 L CB -0.894 40.411 42.059 -1.256 0.000 0.917 384 L HN -0.082 nan 8.230 nan 0.000 0.441 385 E N -0.164 119.846 120.200 -0.316 0.000 2.058 385 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 385 E C 2.216 178.743 176.600 -0.121 0.000 0.997 385 E CA 1.964 58.255 56.400 -0.181 0.000 0.801 385 E CB -0.286 29.335 29.700 -0.132 0.000 0.746 385 E HN 0.537 nan 8.360 nan 0.000 0.450 386 I N 0.969 121.479 120.570 -0.101 0.000 2.208 386 I HA -0.305 3.863 4.170 -0.002 0.000 0.245 386 I C 2.306 178.372 176.117 -0.086 0.000 1.097 386 I CA 1.043 62.278 61.300 -0.107 0.000 1.363 386 I CB -0.190 37.757 38.000 -0.088 0.000 1.051 386 I HN 0.135 nan 8.210 nan 0.000 0.413 387 L N -0.549 120.652 121.223 -0.037 0.000 2.083 387 L HA -0.231 4.107 4.340 -0.002 0.000 0.209 387 L C 2.587 179.435 176.870 -0.037 0.000 1.083 387 L CA 1.477 56.318 54.840 0.001 0.000 0.752 387 L CB -0.392 41.720 42.059 0.089 0.000 0.899 387 L HN 0.314 nan 8.230 nan 0.000 0.433 388 M N -0.829 118.725 119.600 -0.077 0.000 2.156 388 M HA -0.206 4.273 4.480 -0.002 0.000 0.264 388 M C 2.344 178.618 176.300 -0.043 0.000 1.067 388 M CA 1.688 56.930 55.300 -0.097 0.000 1.131 388 M CB -0.210 32.306 32.600 -0.142 0.000 1.368 388 M HN 0.189 nan 8.290 nan 0.000 0.416 389 I N 0.227 120.806 120.570 0.016 0.000 2.252 389 I HA -0.162 4.006 4.170 -0.002 0.000 0.245 389 I C 2.248 178.550 176.117 0.310 0.000 1.102 389 I CA 1.561 62.967 61.300 0.178 0.000 1.385 389 I CB -0.372 37.728 38.000 0.167 0.000 1.064 389 I HN 0.269 nan 8.210 nan 0.000 0.414 390 G N 0.896 109.821 108.800 0.208 0.000 2.440 390 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.218 390 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.218 390 G C 1.578 176.522 174.900 0.073 0.000 1.154 390 G CA 1.026 46.255 45.100 0.215 0.000 0.767 390 G HN 0.426 nan 8.290 nan 0.000 0.552 391 L N 0.668 121.873 121.223 -0.031 0.000 2.046 391 L HA 0.029 4.367 4.340 -0.002 0.000 0.208 391 L C 2.761 179.525 176.870 -0.177 0.000 1.077 391 L CA 1.497 56.230 54.840 -0.179 0.000 0.747 391 L CB -0.550 41.337 42.059 -0.287 0.000 0.896 391 L HN 0.073 nan 8.230 nan 0.000 0.432 392 V N -0.891 118.988 119.914 -0.059 0.000 2.379 392 V HA -0.255 3.863 4.120 -0.002 0.000 0.245 392 V C 2.166 178.317 176.094 0.094 0.000 1.044 392 V CA 1.798 64.087 62.300 -0.018 0.000 1.036 392 V CB -0.710 31.115 31.823 0.004 0.000 0.664 392 V HN 0.744 nan 8.190 nan 0.000 0.453 393 W N 2.592 123.838 121.300 -0.089 0.000 2.298 393 W HA -0.335 4.323 4.660 -0.002 0.000 0.328 393 W C 2.614 178.959 176.519 -0.290 0.000 1.259 393 W CA 2.574 59.721 57.345 -0.331 0.000 1.251 393 W CB -0.271 28.623 29.460 -0.944 0.000 1.161 393 W HN 0.289 nan 8.180 nan 0.000 0.466 394 R N 0.473 120.748 120.500 -0.376 0.000 2.328 394 R HA -0.021 4.318 4.340 -0.002 0.000 0.207 394 R C 1.589 177.646 176.300 -0.404 0.000 1.056 394 R CA 1.629 57.460 56.100 -0.449 0.000 1.016 394 R CB -0.661 29.473 30.300 -0.276 0.000 0.872 394 R HN -0.069 nan 8.270 nan 0.000 0.471 395 S N 0.581 116.078 115.700 -0.338 0.000 2.548 395 S HA 0.144 4.612 4.470 -0.002 0.000 0.215 395 S C 1.519 176.031 174.600 -0.147 0.000 0.976 395 S CA -0.013 58.001 58.200 -0.311 0.000 0.908 395 S CB 0.067 63.080 63.200 -0.311 0.000 0.781 395 S HN 0.236 nan 8.310 nan 0.000 0.519 396 M N 1.274 120.764 119.600 -0.183 0.000 2.144 396 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 396 M C 1.200 177.457 176.300 -0.072 0.000 1.067 396 M CA 1.523 56.748 55.300 -0.125 0.000 1.095 396 M CB -0.320 32.146 32.600 -0.223 0.000 1.365 396 M HN 0.189 nan 8.290 nan 0.000 0.406 397 E N -1.368 118.812 120.200 -0.032 0.000 2.476 397 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 397 E C -0.467 176.083 176.600 -0.083 0.000 1.064 397 E CA 0.378 56.740 56.400 -0.062 0.000 0.866 397 E CB 0.018 29.630 29.700 -0.147 0.000 0.952 397 E HN 0.489 nan 8.360 nan 0.000 0.492 398 H N -0.007 118.993 119.070 -0.118 0.000 2.418 398 H HA 0.273 4.828 4.556 -0.002 0.000 0.238 398 H C -2.487 172.805 175.328 -0.060 0.000 1.403 398 H CA -3.369 52.631 56.048 -0.080 0.000 1.419 398 H CB -0.166 29.548 29.762 -0.080 0.000 1.463 398 H HN -0.027 nan 8.280 nan 0.000 0.515 399 P HA 0.062 nan 4.420 nan 0.000 0.262 399 P C 1.247 178.572 177.300 0.042 0.000 1.182 399 P CA 1.146 64.260 63.100 0.022 0.000 0.761 399 P CB 0.747 32.448 31.700 0.001 0.000 0.795 400 G N 1.830 110.658 108.800 0.046 0.000 2.179 400 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 400 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 400 G C -0.012 174.963 174.900 0.126 0.000 0.977 400 G CA 0.108 45.254 45.100 0.077 0.000 0.641 400 G HN 0.581 nan 8.290 nan 0.000 0.533 401 K N -0.480 119.978 120.400 0.096 0.000 2.426 401 K HA 0.677 4.996 4.320 -0.002 0.000 0.251 401 K C -0.441 176.138 176.600 -0.035 0.000 0.941 401 K CA -0.923 55.432 56.287 0.114 0.000 0.808 401 K CB 2.049 34.623 32.500 0.124 0.000 1.265 401 K HN 0.078 nan 8.250 nan 0.000 0.432 402 L N 3.448 124.627 121.223 -0.073 0.000 2.262 402 L HA 0.299 4.637 4.340 -0.002 0.000 0.288 402 L C -0.241 176.441 176.870 -0.315 0.000 1.035 402 L CA -0.874 53.744 54.840 -0.371 0.000 0.820 402 L CB 0.755 42.387 42.059 -0.712 0.000 1.204 402 L HN 0.367 nan 8.230 nan 0.000 0.424 403 L N 3.857 124.817 121.223 -0.440 0.000 2.382 403 L HA 0.132 4.471 4.340 -0.002 0.000 0.259 403 L C 0.718 177.379 176.870 -0.348 0.000 1.291 403 L CA 0.640 55.238 54.840 -0.403 0.000 1.176 403 L CB -0.533 41.147 42.059 -0.630 0.000 1.373 403 L HN 0.390 nan 8.230 nan 0.000 0.426 404 F N 2.148 122.008 119.950 -0.151 0.000 2.126 404 F HA 0.011 4.536 4.527 -0.003 0.000 0.299 404 F C 1.504 177.226 175.800 -0.131 0.000 1.096 404 F CA 1.174 59.106 58.000 -0.114 0.000 1.255 404 F CB -0.230 38.734 39.000 -0.061 0.000 0.997 404 F HN 0.538 nan 8.300 nan 0.000 0.479 405 A N -1.794 121.038 122.820 0.019 0.000 2.606 405 A HA 0.522 4.840 4.320 -0.002 0.000 0.293 405 A C -2.100 175.365 177.584 -0.198 0.000 1.082 405 A CA -1.137 50.821 52.037 -0.132 0.000 0.685 405 A CB 0.533 19.475 19.000 -0.096 0.000 1.284 405 A HN -0.156 nan 8.150 nan 0.000 0.408 406 P HA -0.134 nan 4.420 nan 0.000 0.218 406 P C 0.662 177.911 177.300 -0.086 0.000 1.146 406 P CA 1.698 64.643 63.100 -0.259 0.000 0.813 406 P CB 0.081 31.532 31.700 -0.416 0.000 0.778 407 N N -0.774 117.893 118.700 -0.054 0.000 2.279 407 N HA 0.098 4.837 4.740 -0.002 0.000 0.226 407 N C -0.329 175.220 175.510 0.063 0.000 1.126 407 N CA -0.082 53.023 53.050 0.091 0.000 0.846 407 N CB -0.075 38.557 38.487 0.243 0.000 1.050 407 N HN 0.065 nan 8.380 nan 0.000 0.502 408 L N 0.626 121.871 121.223 0.037 0.000 2.549 408 L HA 0.451 4.789 4.340 -0.002 0.000 0.260 408 L C -1.984 174.949 176.870 0.104 0.000 1.109 408 L CA -0.587 54.295 54.840 0.071 0.000 0.900 408 L CB 1.215 43.319 42.059 0.075 0.000 1.119 408 L HN 0.049 nan 8.230 nan 0.000 0.471 409 L N 4.491 125.770 121.223 0.092 0.000 2.298 409 L HA 0.690 5.028 4.340 -0.002 0.000 0.284 409 L C -1.400 175.561 176.870 0.151 0.000 1.013 409 L CA -0.126 54.774 54.840 0.099 0.000 0.824 409 L CB 1.310 43.412 42.059 0.073 0.000 1.221 409 L HN 0.450 nan 8.230 nan 0.000 0.418 410 L N 4.208 125.579 121.223 0.247 0.000 2.341 410 L HA 0.538 4.877 4.340 -0.002 0.000 0.278 410 L C -0.435 176.642 176.870 0.345 0.000 1.005 410 L CA -1.001 54.014 54.840 0.292 0.000 0.818 410 L CB 1.686 44.003 42.059 0.429 0.000 1.259 410 L HN 0.622 nan 8.230 nan 0.000 0.418 411 D N 1.267 121.776 120.400 0.182 0.000 2.469 411 D HA 0.188 4.827 4.640 -0.002 0.000 0.278 411 D C 0.970 177.250 176.300 -0.033 0.000 1.231 411 D CA -0.534 53.548 54.000 0.136 0.000 1.075 411 D CB 0.854 41.688 40.800 0.056 0.000 1.121 411 D HN 0.279 nan 8.370 nan 0.000 0.571 412 R N -0.917 119.535 120.500 -0.080 0.000 2.075 412 R HA 0.022 4.361 4.340 -0.002 0.000 0.232 412 R C 1.929 177.990 176.300 -0.398 0.000 1.126 412 R CA 1.135 57.059 56.100 -0.292 0.000 0.963 412 R CB -0.236 30.018 30.300 -0.078 0.000 0.858 412 R HN 0.435 nan 8.270 nan 0.000 0.435 413 N N 0.183 118.755 118.700 -0.213 0.000 2.188 413 N HA -0.169 4.570 4.740 -0.002 0.000 0.184 413 N C 1.591 176.987 175.510 -0.190 0.000 1.018 413 N CA 1.204 54.151 53.050 -0.171 0.000 0.858 413 N CB 0.032 38.463 38.487 -0.094 0.000 0.989 413 N HN 0.399 nan 8.380 nan 0.000 0.426 414 Q N 0.043 119.732 119.800 -0.184 0.000 2.124 414 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 414 Q C 2.156 178.018 176.000 -0.230 0.000 0.977 414 Q CA 1.256 56.973 55.803 -0.145 0.000 0.850 414 Q CB -0.240 28.461 28.738 -0.061 0.000 0.901 414 Q HN 0.356 nan 8.270 nan 0.000 0.429 415 G N 1.237 109.724 108.800 -0.522 0.000 2.448 415 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 415 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 415 G C 1.198 175.874 174.900 -0.372 0.000 1.127 415 G CA 0.478 45.136 45.100 -0.736 0.000 0.766 415 G HN 0.218 nan 8.290 nan 0.000 0.552 416 K N 0.815 121.033 120.400 -0.303 0.000 2.148 416 K HA -0.072 4.246 4.320 -0.002 0.000 0.204 416 K C 2.775 179.310 176.600 -0.110 0.000 1.050 416 K CA 1.374 57.561 56.287 -0.167 0.000 0.942 416 K CB -0.105 32.314 32.500 -0.135 0.000 0.724 416 K HN 0.426 nan 8.250 nan 0.000 0.446 417 S N 0.524 116.160 115.700 -0.107 0.000 2.522 417 S HA -0.013 4.456 4.470 -0.002 0.000 0.227 417 S C 0.818 175.382 174.600 -0.059 0.000 0.986 417 S CA -0.117 58.041 58.200 -0.069 0.000 0.929 417 S CB 0.015 63.179 63.200 -0.061 0.000 0.769 417 S HN -0.059 nan 8.310 nan 0.000 0.529 418 V N 3.659 123.531 119.914 -0.071 0.000 2.287 418 V HA 0.218 4.336 4.120 -0.002 0.000 0.246 418 V C 0.285 176.334 176.094 -0.075 0.000 1.165 418 V CA -0.416 61.848 62.300 -0.060 0.000 1.088 418 V CB -0.414 31.381 31.823 -0.046 0.000 1.242 418 V HN 0.462 nan 8.190 nan 0.000 0.497 419 E N 3.318 123.486 120.200 -0.053 0.000 2.480 419 E HA 0.284 4.633 4.350 -0.002 0.000 0.258 419 E C 1.260 177.756 176.600 -0.173 0.000 0.984 419 E CA 0.873 57.242 56.400 -0.051 0.000 0.930 419 E CB 0.744 30.456 29.700 0.019 0.000 0.936 419 E HN 0.923 nan 8.360 nan 0.000 0.466 420 G N 3.320 111.946 108.800 -0.291 0.000 2.179 420 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.220 420 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.220 420 G C 0.439 175.064 174.900 -0.459 0.000 0.990 420 G CA 0.229 44.834 45.100 -0.825 0.000 0.646 420 G HN 0.561 nan 8.290 nan 0.000 0.517 421 M N 0.618 120.104 119.600 -0.191 0.000 2.625 421 M HA 0.422 4.901 4.480 -0.002 0.000 0.396 421 M C 1.603 177.924 176.300 0.035 0.000 1.174 421 M CA 0.168 55.449 55.300 -0.033 0.000 0.898 421 M CB 0.746 33.383 32.600 0.062 0.000 1.450 421 M HN 0.184 nan 8.290 nan 0.000 0.522 422 V N 0.738 120.644 119.914 -0.013 0.000 2.323 422 V HA -0.194 3.924 4.120 -0.002 0.000 0.244 422 V C 1.536 177.649 176.094 0.032 0.000 1.041 422 V CA 2.513 64.814 62.300 0.002 0.000 1.025 422 V CB 0.100 31.915 31.823 -0.013 0.000 0.656 422 V HN 0.594 nan 8.190 nan 0.000 0.451 423 E N 0.677 120.889 120.200 0.020 0.000 2.051 423 E HA -0.094 4.255 4.350 -0.002 0.000 0.189 423 E C 1.981 178.605 176.600 0.040 0.000 0.979 423 E CA 1.886 58.299 56.400 0.022 0.000 0.803 423 E CB -0.334 29.361 29.700 -0.008 0.000 0.761 423 E HN 0.856 nan 8.360 nan 0.000 0.451 424 I N -2.108 118.480 120.570 0.030 0.000 2.876 424 I HA 0.040 4.208 4.170 -0.002 0.000 0.264 424 I C 1.982 178.120 176.117 0.036 0.000 1.204 424 I CA 0.361 61.660 61.300 -0.002 0.000 1.485 424 I CB -0.157 37.811 38.000 -0.054 0.000 1.103 424 I HN -0.094 nan 8.210 nan 0.000 0.446 425 F N 2.939 122.882 119.950 -0.012 0.000 2.091 425 F HA -0.271 4.254 4.527 -0.002 0.000 0.299 425 F C 2.139 177.937 175.800 -0.003 0.000 1.103 425 F CA 2.189 60.194 58.000 0.009 0.000 1.228 425 F CB -0.239 38.774 39.000 0.023 0.000 0.984 425 F HN 0.123 nan 8.300 nan 0.000 0.477 426 D N -0.378 120.173 120.400 0.252 0.000 2.178 426 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 426 D C 2.388 178.736 176.300 0.081 0.000 0.974 426 D CA 1.316 55.408 54.000 0.153 0.000 0.841 426 D CB -0.352 40.521 40.800 0.120 0.000 0.953 426 D HN 0.351 nan 8.370 nan 0.000 0.478 427 M N 0.125 119.772 119.600 0.078 0.000 2.086 427 M HA -0.128 4.350 4.480 -0.002 0.000 0.261 427 M C 2.317 178.638 176.300 0.036 0.000 1.067 427 M CA 1.163 56.549 55.300 0.142 0.000 1.116 427 M CB -0.267 32.397 32.600 0.106 0.000 1.348 427 M HN -0.020 nan 8.290 nan 0.000 0.407 428 L N -0.053 121.103 121.223 -0.112 0.000 2.046 428 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 428 L C 2.381 179.138 176.870 -0.188 0.000 1.077 428 L CA 1.148 55.862 54.840 -0.211 0.000 0.747 428 L CB -0.698 41.167 42.059 -0.323 0.000 0.896 428 L HN 0.316 nan 8.230 nan 0.000 0.432 429 L N -0.338 120.793 121.223 -0.154 0.000 2.012 429 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 429 L C 2.881 179.722 176.870 -0.049 0.000 1.073 429 L CA 1.355 56.143 54.840 -0.085 0.000 0.748 429 L CB -0.796 41.269 42.059 0.010 0.000 0.891 429 L HN 0.269 nan 8.230 nan 0.000 0.431 430 A N -0.607 122.206 122.820 -0.011 0.000 1.972 430 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 430 A C 2.346 179.904 177.584 -0.043 0.000 1.169 430 A CA 2.290 54.323 52.037 -0.008 0.000 0.635 430 A CB -0.830 18.179 19.000 0.014 0.000 0.810 430 A HN 0.434 nan 8.150 nan 0.000 0.446 431 T N -0.276 114.240 114.554 -0.065 0.000 2.812 431 T HA -0.122 4.227 4.350 -0.002 0.000 0.264 431 T C 2.368 176.878 174.700 -0.318 0.000 1.042 431 T CA 1.803 63.766 62.100 -0.228 0.000 1.140 431 T CB -0.362 68.326 68.868 -0.299 0.000 0.870 431 T HN 0.719 nan 8.240 nan 0.000 0.445 432 S N 1.425 117.016 115.700 -0.182 0.000 2.368 432 S HA -0.120 4.348 4.470 -0.002 0.000 0.224 432 S C 2.341 176.930 174.600 -0.019 0.000 1.029 432 S CA 1.705 59.855 58.200 -0.082 0.000 0.988 432 S CB -0.696 62.450 63.200 -0.090 0.000 0.838 432 S HN 0.403 nan 8.310 nan 0.000 0.462 433 S N 1.522 117.200 115.700 -0.037 0.000 2.387 433 S HA -0.197 4.271 4.470 -0.002 0.000 0.230 433 S C 2.109 176.717 174.600 0.014 0.000 1.035 433 S CA 1.728 59.923 58.200 -0.008 0.000 1.014 433 S CB -0.618 62.574 63.200 -0.013 0.000 0.836 433 S HN 0.693 nan 8.310 nan 0.000 0.466 434 R N -0.416 120.074 120.500 -0.017 0.000 2.119 434 R HA 0.132 4.470 4.340 -0.002 0.000 0.222 434 R C 1.799 178.192 176.300 0.155 0.000 1.088 434 R CA 1.413 57.524 56.100 0.019 0.000 0.984 434 R CB -0.836 29.438 30.300 -0.042 0.000 0.884 434 R HN 0.433 nan 8.270 nan 0.000 0.447 435 F N 0.889 120.868 119.950 0.049 0.000 2.216 435 F HA 0.008 4.534 4.527 -0.003 0.000 0.300 435 F C 2.332 178.159 175.800 0.046 0.000 1.085 435 F CA 1.217 59.260 58.000 0.071 0.000 1.326 435 F CB -0.686 38.377 39.000 0.105 0.000 1.027 435 F HN 0.119 nan 8.300 nan 0.000 0.497 436 R N -0.215 120.401 120.500 0.194 0.000 2.057 436 R HA -0.177 4.161 4.340 -0.002 0.000 0.229 436 R C 2.222 178.564 176.300 0.070 0.000 1.136 436 R CA 1.430 57.582 56.100 0.086 0.000 0.952 436 R CB -0.402 29.919 30.300 0.034 0.000 0.848 436 R HN 0.165 nan 8.270 nan 0.000 0.430 437 M N 0.101 119.743 119.600 0.069 0.000 2.213 437 M HA -0.080 4.398 4.480 -0.002 0.000 0.263 437 M C 1.883 178.223 176.300 0.067 0.000 1.062 437 M CA 1.626 56.958 55.300 0.053 0.000 1.105 437 M CB 0.124 32.749 32.600 0.042 0.000 1.385 437 M HN 0.216 nan 8.290 nan 0.000 0.417 438 M N -0.836 118.827 119.600 0.105 0.000 2.562 438 M HA -0.012 4.467 4.480 -0.002 0.000 0.257 438 M C 0.465 176.816 176.300 0.085 0.000 1.099 438 M CA 0.340 55.704 55.300 0.107 0.000 1.099 438 M CB -0.108 32.592 32.600 0.166 0.000 1.427 438 M HN 0.408 nan 8.290 nan 0.000 0.489 439 N N 1.495 120.244 118.700 0.082 0.000 2.738 439 N HA -0.174 4.565 4.740 -0.002 0.000 0.249 439 N C -0.806 174.746 175.510 0.070 0.000 1.047 439 N CA 0.122 53.208 53.050 0.060 0.000 0.707 439 N CB -1.327 37.183 38.487 0.039 0.000 0.937 439 N HN 0.264 nan 8.380 nan 0.000 0.545 440 L N 0.453 121.728 121.223 0.086 0.000 2.514 440 L HA 0.121 4.460 4.340 -0.002 0.000 0.280 440 L C 0.580 177.534 176.870 0.139 0.000 1.223 440 L CA 0.926 55.788 54.840 0.038 0.000 0.864 440 L CB 0.502 42.475 42.059 -0.143 0.000 1.118 440 L HN 0.243 nan 8.230 nan 0.000 0.494 441 Q N 2.960 122.807 119.800 0.079 0.000 2.248 441 Q HA 0.333 4.672 4.340 -0.002 0.000 0.263 441 Q C 0.912 176.920 176.000 0.014 0.000 1.007 441 Q CA 0.157 56.034 55.803 0.123 0.000 0.877 441 Q CB 1.487 30.258 28.738 0.056 0.000 1.315 441 Q HN 0.869 nan 8.270 nan 0.000 0.454 442 G N 0.965 109.799 108.800 0.058 0.000 2.432 442 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.219 442 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.219 442 G C 0.916 175.733 174.900 -0.138 0.000 1.135 442 G CA 0.773 45.755 45.100 -0.198 0.000 0.767 442 G HN 0.499 nan 8.290 nan 0.000 0.550 443 E N 0.652 120.821 120.200 -0.051 0.000 2.150 443 E HA -0.004 4.344 4.350 -0.002 0.000 0.193 443 E C 2.441 178.996 176.600 -0.075 0.000 0.985 443 E CA 1.020 57.395 56.400 -0.041 0.000 0.814 443 E CB -0.094 29.605 29.700 -0.001 0.000 0.752 443 E HN 0.622 nan 8.360 nan 0.000 0.466 444 E N -0.272 119.876 120.200 -0.087 0.000 2.051 444 E HA -0.112 4.236 4.350 -0.002 0.000 0.189 444 E C 1.802 178.299 176.600 -0.172 0.000 0.979 444 E CA 0.542 56.880 56.400 -0.103 0.000 0.803 444 E CB -0.268 29.382 29.700 -0.083 0.000 0.761 444 E HN 0.208 nan 8.360 nan 0.000 0.451 445 F N 2.653 122.337 119.950 -0.443 0.000 2.063 445 F HA -0.310 4.215 4.527 -0.002 0.000 0.298 445 F C 2.257 177.819 175.800 -0.395 0.000 1.105 445 F CA 2.030 59.682 58.000 -0.580 0.000 1.215 445 F CB -0.622 37.699 39.000 -1.132 0.000 0.972 445 F HN -0.074 nan 8.300 nan 0.000 0.483 446 V N -1.530 118.060 119.914 -0.541 0.000 2.343 446 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 446 V C 2.485 178.394 176.094 -0.308 0.000 1.051 446 V CA 1.699 63.697 62.300 -0.504 0.000 1.036 446 V CB -2.001 29.700 31.823 -0.204 0.000 0.654 446 V HN 0.560 nan 8.190 nan 0.000 0.451 447 C N 0.527 119.702 119.300 -0.207 0.000 2.401 447 C HA -0.095 4.364 4.460 -0.002 0.000 0.276 447 C C 2.744 177.651 174.990 -0.139 0.000 1.233 447 C CA 1.583 60.522 59.018 -0.132 0.000 1.753 447 C CB -1.405 26.282 27.740 -0.088 0.000 2.029 447 C HN 0.630 nan 8.230 nan 0.000 0.478 448 L N 0.293 121.400 121.223 -0.193 0.000 2.217 448 L HA -0.091 4.248 4.340 -0.002 0.000 0.211 448 L C 2.561 179.339 176.870 -0.153 0.000 1.107 448 L CA 1.267 56.026 54.840 -0.134 0.000 0.783 448 L CB -0.591 41.411 42.059 -0.094 0.000 0.919 448 L HN 0.347 nan 8.230 nan 0.000 0.442 449 K N -0.123 120.095 120.400 -0.302 0.000 2.103 449 K HA -0.106 4.212 4.320 -0.002 0.000 0.204 449 K C 2.256 178.893 176.600 0.062 0.000 1.052 449 K CA 1.322 57.457 56.287 -0.253 0.000 0.945 449 K CB 0.121 32.248 32.500 -0.621 0.000 0.722 449 K HN 0.127 nan 8.250 nan 0.000 0.443 450 S N 1.083 116.831 115.700 0.080 0.000 2.355 450 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 450 S C 1.871 176.471 174.600 0.001 0.000 1.031 450 S CA 1.244 59.483 58.200 0.066 0.000 0.993 450 S CB -0.260 62.929 63.200 -0.018 0.000 0.859 450 S HN 0.243 nan 8.310 nan 0.000 0.453 451 I N 1.455 122.011 120.570 -0.024 0.000 2.113 451 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 451 I C 2.123 178.232 176.117 -0.013 0.000 1.064 451 I CA 1.455 62.739 61.300 -0.028 0.000 1.320 451 I CB -0.426 37.556 38.000 -0.029 0.000 1.028 451 I HN 0.248 nan 8.210 nan 0.000 0.406 452 I N -0.193 120.376 120.570 -0.002 0.000 2.151 452 I HA -0.345 3.823 4.170 -0.002 0.000 0.243 452 I C 2.492 178.625 176.117 0.027 0.000 1.080 452 I CA 1.315 62.619 61.300 0.008 0.000 1.339 452 I CB -0.357 37.642 38.000 -0.002 0.000 1.039 452 I HN 0.248 nan 8.210 nan 0.000 0.409 453 L N 0.573 121.836 121.223 0.066 0.000 1.997 453 L HA -0.252 4.086 4.340 -0.002 0.000 0.216 453 L C 2.248 179.151 176.870 0.055 0.000 1.074 453 L CA 2.051 56.926 54.840 0.059 0.000 0.763 453 L CB -0.472 41.573 42.059 -0.023 0.000 0.890 453 L HN 0.165 nan 8.230 nan 0.000 0.434 454 L N -1.114 120.122 121.223 0.023 0.000 2.240 454 L HA -0.078 4.261 4.340 -0.002 0.000 0.211 454 L C 2.118 178.966 176.870 -0.037 0.000 1.106 454 L CA 1.102 55.953 54.840 0.017 0.000 0.793 454 L CB -0.435 41.606 42.059 -0.029 0.000 0.927 454 L HN 0.411 nan 8.230 nan 0.000 0.446 455 N N -0.837 117.830 118.700 -0.054 0.000 2.368 455 N HA -0.086 4.652 4.740 -0.002 0.000 0.178 455 N C 1.874 177.344 175.510 -0.067 0.000 1.021 455 N CA 0.931 53.920 53.050 -0.102 0.000 0.875 455 N CB 0.196 38.643 38.487 -0.066 0.000 1.020 455 N HN -0.056 nan 8.380 nan 0.000 0.433 456 S N -0.912 114.777 115.700 -0.019 0.000 2.387 456 S HA -0.073 4.396 4.470 -0.002 0.000 0.230 456 S C 1.704 176.308 174.600 0.006 0.000 1.035 456 S CA 1.384 59.584 58.200 -0.001 0.000 1.014 456 S CB -0.710 62.484 63.200 -0.010 0.000 0.836 456 S HN 0.609 nan 8.310 nan 0.000 0.466 457 G N -0.114 108.674 108.800 -0.019 0.000 2.939 457 G HA2 0.068 4.026 3.960 -0.002 0.000 0.210 457 G HA3 0.068 4.026 3.960 -0.002 0.000 0.210 457 G C 1.191 176.236 174.900 0.240 0.000 1.160 457 G CA 0.109 45.198 45.100 -0.018 0.000 0.770 457 G HN 0.394 nan 8.290 nan 0.000 0.543 458 V N 0.040 119.946 119.914 -0.013 0.000 2.667 458 V HA 0.013 4.132 4.120 -0.002 0.000 0.252 458 V C 1.437 177.281 176.094 -0.416 0.000 1.065 458 V CA 1.001 63.133 62.300 -0.279 0.000 1.083 458 V CB -0.373 31.128 31.823 -0.538 0.000 0.692 458 V HN 0.469 nan 8.190 nan 0.000 0.468 459 Y N 0.441 120.811 120.300 0.118 0.000 2.583 459 Y HA 0.282 4.831 4.550 -0.002 0.000 0.294 459 Y C 1.554 177.559 175.900 0.175 0.000 1.170 459 Y CA 0.350 58.514 58.100 0.107 0.000 1.265 459 Y CB -0.429 38.074 38.460 0.073 0.000 1.119 459 Y HN 0.405 nan 8.280 nan 0.000 0.522 460 T N -4.220 110.569 114.554 0.392 0.000 3.288 460 T HA 0.264 4.613 4.350 -0.002 0.000 0.293 460 T C 0.121 175.009 174.700 0.314 0.000 1.008 460 T CA -0.267 62.051 62.100 0.363 0.000 0.929 460 T CB -0.652 68.447 68.868 0.385 0.000 1.152 460 T HN -0.153 nan 8.240 nan 0.000 0.517 465 T N 0.133 114.716 114.554 0.049 0.000 2.949 465 T HA 0.689 5.037 4.350 -0.002 0.000 0.287 465 T C 1.303 176.026 174.700 0.039 0.000 1.034 465 T CA -1.127 60.995 62.100 0.038 0.000 1.018 465 T CB 1.052 69.942 68.868 0.037 0.000 1.135 465 T HN 0.334 nan 8.240 nan 0.000 0.532 466 L N 0.531 121.771 121.223 0.028 0.000 2.141 466 L HA -0.001 4.337 4.340 -0.002 0.000 0.209 466 L C 2.956 179.844 176.870 0.031 0.000 1.094 466 L CA 1.295 56.149 54.840 0.023 0.000 0.763 466 L CB -0.452 41.616 42.059 0.015 0.000 0.908 466 L HN 0.820 nan 8.230 nan 0.000 0.437 467 K N -0.097 120.326 120.400 0.038 0.000 2.026 467 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 467 K C 2.333 178.979 176.600 0.077 0.000 1.048 467 K CA 1.910 58.224 56.287 0.046 0.000 0.929 467 K CB -0.147 32.377 32.500 0.040 0.000 0.713 467 K HN 0.147 nan 8.250 nan 0.000 0.439 468 S N 0.669 116.428 115.700 0.098 0.000 2.402 468 S HA -0.040 4.428 4.470 -0.002 0.000 0.229 468 S C 2.036 176.719 174.600 0.138 0.000 1.021 468 S CA 0.624 58.931 58.200 0.178 0.000 0.974 468 S CB -0.209 63.114 63.200 0.205 0.000 0.800 468 S HN 0.380 nan 8.310 nan 0.000 0.484 469 L N 0.762 122.024 121.223 0.065 0.000 2.131 469 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 469 L C 2.661 179.529 176.870 -0.002 0.000 1.092 469 L CA 1.414 56.258 54.840 0.007 0.000 0.759 469 L CB -0.374 41.684 42.059 -0.002 0.000 0.903 469 L HN 0.375 nan 8.230 nan 0.000 0.435 470 E N -0.582 119.638 120.200 0.034 0.000 2.076 470 E HA -0.160 4.189 4.350 -0.002 0.000 0.190 470 E C 2.146 178.796 176.600 0.083 0.000 0.979 470 E CA 0.527 56.950 56.400 0.039 0.000 0.807 470 E CB 0.156 29.877 29.700 0.036 0.000 0.761 470 E HN 0.323 nan 8.360 nan 0.000 0.454 471 E N 1.015 121.293 120.200 0.129 0.000 2.070 471 E HA -0.232 4.116 4.350 -0.002 0.000 0.197 471 E C 1.902 178.586 176.600 0.140 0.000 1.004 471 E CA 1.018 57.536 56.400 0.197 0.000 0.805 471 E CB -0.147 29.737 29.700 0.308 0.000 0.744 471 E HN 0.120 nan 8.360 nan 0.000 0.451 472 K N 0.710 121.114 120.400 0.007 0.000 2.057 472 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 472 K C 1.835 178.351 176.600 -0.139 0.000 1.050 472 K CA 1.395 57.547 56.287 -0.225 0.000 0.935 472 K CB -0.167 32.080 32.500 -0.421 0.000 0.715 472 K HN 0.016 nan 8.250 nan 0.000 0.439 473 D N -0.426 119.910 120.400 -0.106 0.000 2.144 473 D HA -0.205 4.433 4.640 -0.002 0.000 0.199 473 D C 1.924 178.286 176.300 0.104 0.000 0.984 473 D CA 1.265 55.227 54.000 -0.063 0.000 0.834 473 D CB 0.027 40.804 40.800 -0.038 0.000 0.955 473 D HN 0.380 nan 8.370 nan 0.000 0.465 474 H N -0.420 118.658 119.070 0.013 0.000 2.357 474 H HA -0.045 4.509 4.556 -0.003 0.000 0.301 474 H C 2.204 177.568 175.328 0.061 0.000 1.082 474 H CA 0.916 56.985 56.048 0.034 0.000 1.342 474 H CB 0.064 29.842 29.762 0.026 0.000 1.389 474 H HN 0.196 nan 8.280 nan 0.000 0.511 475 I N 0.489 121.066 120.570 0.012 0.000 2.208 475 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 475 I C 2.205 178.347 176.117 0.042 0.000 1.097 475 I CA 1.419 62.690 61.300 -0.049 0.000 1.363 475 I CB -0.360 37.633 38.000 -0.011 0.000 1.051 475 I HN 0.375 nan 8.210 nan 0.000 0.413 476 H N 0.542 119.582 119.070 -0.050 0.000 2.423 476 H HA -0.048 4.506 4.556 -0.003 0.000 0.297 476 H C 2.235 177.571 175.328 0.013 0.000 1.075 476 H CA 1.028 57.063 56.048 -0.022 0.000 1.342 476 H CB -0.030 29.726 29.762 -0.011 0.000 1.395 476 H HN 0.110 nan 8.280 nan 0.000 0.530 477 R N -0.091 120.507 120.500 0.164 0.000 2.093 477 R HA 0.010 4.348 4.340 -0.002 0.000 0.224 477 R C 2.341 178.697 176.300 0.092 0.000 1.101 477 R CA 0.567 56.740 56.100 0.122 0.000 0.979 477 R CB -0.879 29.499 30.300 0.129 0.000 0.877 477 R HN 0.239 nan 8.270 nan 0.000 0.441 478 V N 1.780 121.751 119.914 0.095 0.000 2.343 478 V HA -0.190 3.928 4.120 -0.002 0.000 0.247 478 V C 2.512 178.607 176.094 0.002 0.000 1.051 478 V CA 1.428 63.754 62.300 0.044 0.000 1.036 478 V CB -0.572 31.245 31.823 -0.010 0.000 0.654 478 V HN 0.143 nan 8.190 nan 0.000 0.451 479 L N -0.129 121.081 121.223 -0.021 0.000 2.042 479 L HA -0.225 4.113 4.340 -0.002 0.000 0.210 479 L C 2.426 179.285 176.870 -0.017 0.000 1.076 479 L CA 1.696 56.511 54.840 -0.043 0.000 0.749 479 L CB -0.745 41.252 42.059 -0.104 0.000 0.893 479 L HN 0.343 nan 8.230 nan 0.000 0.432 480 D N -0.157 120.246 120.400 0.005 0.000 2.144 480 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 480 D C 2.214 178.523 176.300 0.014 0.000 0.984 480 D CA 1.030 55.041 54.000 0.018 0.000 0.834 480 D CB -0.062 40.761 40.800 0.037 0.000 0.955 480 D HN 0.154 nan 8.370 nan 0.000 0.465 481 K N 0.399 120.807 120.400 0.013 0.000 2.211 481 K HA 0.009 4.327 4.320 -0.002 0.000 0.203 481 K C 2.251 178.846 176.600 -0.008 0.000 1.050 481 K CA 0.216 56.505 56.287 0.004 0.000 0.945 481 K CB -0.096 32.407 32.500 0.006 0.000 0.732 481 K HN 0.294 nan 8.250 nan 0.000 0.451 482 I N 0.636 121.200 120.570 -0.011 0.000 2.439 482 I HA -0.206 3.963 4.170 -0.002 0.000 0.251 482 I C 2.021 178.132 176.117 -0.010 0.000 1.139 482 I CA 1.013 62.302 61.300 -0.018 0.000 1.438 482 I CB -0.414 37.569 38.000 -0.028 0.000 1.085 482 I HN 0.059 nan 8.210 nan 0.000 0.427 483 T N 0.202 114.755 114.554 -0.002 0.000 2.737 483 T HA -0.158 4.191 4.350 -0.002 0.000 0.265 483 T C 1.494 176.204 174.700 0.018 0.000 1.038 483 T CA 1.482 63.588 62.100 0.010 0.000 1.144 483 T CB -0.299 68.579 68.868 0.016 0.000 0.866 483 T HN 0.298 nan 8.240 nan 0.000 0.434 484 D N 1.075 121.485 120.400 0.016 0.000 2.133 484 D HA -0.101 4.538 4.640 -0.002 0.000 0.192 484 D C 2.287 178.605 176.300 0.030 0.000 1.001 484 D CA 1.408 55.420 54.000 0.020 0.000 0.844 484 D CB -0.710 40.093 40.800 0.005 0.000 0.944 484 D HN 0.318 nan 8.370 nan 0.000 0.447 485 T N 0.888 115.445 114.554 0.006 0.000 2.777 485 T HA -0.040 4.309 4.350 -0.002 0.000 0.266 485 T C 2.212 176.944 174.700 0.052 0.000 1.040 485 T CA 0.391 62.495 62.100 0.006 0.000 1.141 485 T CB -0.242 68.610 68.868 -0.026 0.000 0.868 485 T HN 0.108 nan 8.240 nan 0.000 0.444 486 L N -0.000 121.239 121.223 0.026 0.000 2.046 486 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 486 L C 2.331 179.220 176.870 0.031 0.000 1.077 486 L CA 1.144 55.997 54.840 0.021 0.000 0.747 486 L CB -0.376 41.686 42.059 0.005 0.000 0.896 486 L HN 0.249 nan 8.230 nan 0.000 0.432 487 I N -1.127 119.465 120.570 0.037 0.000 2.439 487 I HA -0.301 3.868 4.170 -0.002 0.000 0.251 487 I C 2.475 178.616 176.117 0.040 0.000 1.139 487 I CA 1.145 62.456 61.300 0.018 0.000 1.438 487 I CB -0.159 37.844 38.000 0.006 0.000 1.085 487 I HN 0.295 nan 8.210 nan 0.000 0.427 488 H N 0.593 119.648 119.070 -0.024 0.000 2.363 488 H HA -0.079 4.476 4.556 -0.002 0.000 0.301 488 H C 2.159 177.475 175.328 -0.019 0.000 1.074 488 H CA 1.486 57.522 56.048 -0.020 0.000 1.354 488 H CB -0.053 29.701 29.762 -0.014 0.000 1.397 488 H HN 0.189 nan 8.280 nan 0.000 0.516 489 L N -0.168 121.112 121.223 0.094 0.000 2.129 489 L HA -0.234 4.104 4.340 -0.002 0.000 0.212 489 L C 2.378 179.213 176.870 -0.059 0.000 1.087 489 L CA 1.688 56.533 54.840 0.008 0.000 0.757 489 L CB -0.313 41.774 42.059 0.045 0.000 0.896 489 L HN 0.499 nan 8.230 nan 0.000 0.434 490 M N -1.697 117.873 119.600 -0.050 0.000 2.394 490 M HA -0.007 4.472 4.480 -0.002 0.000 0.266 490 M C 2.431 178.684 176.300 -0.079 0.000 1.098 490 M CA 1.139 56.406 55.300 -0.054 0.000 1.149 490 M CB -0.238 32.336 32.600 -0.043 0.000 1.369 490 M HN 0.233 nan 8.290 nan 0.000 0.450 491 A N 1.008 123.766 122.820 -0.103 0.000 1.898 491 A HA -0.177 4.141 4.320 -0.002 0.000 0.216 491 A C 2.142 179.646 177.584 -0.133 0.000 1.181 491 A CA 1.825 53.795 52.037 -0.111 0.000 0.620 491 A CB -0.619 18.317 19.000 -0.107 0.000 0.819 491 A HN 0.462 nan 8.150 nan 0.000 0.442 492 K N -0.075 120.199 120.400 -0.209 0.000 2.209 492 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 492 K C 1.729 178.265 176.600 -0.108 0.000 1.048 492 K CA 1.214 57.382 56.287 -0.198 0.000 0.940 492 K CB -0.274 32.033 32.500 -0.321 0.000 0.729 492 K HN 0.339 nan 8.250 nan 0.000 0.451 493 A N 0.061 122.830 122.820 -0.086 0.000 2.208 493 A HA 0.208 4.526 4.320 -0.002 0.000 0.209 493 A C 1.435 178.995 177.584 -0.040 0.000 1.161 493 A CA 0.847 52.854 52.037 -0.049 0.000 0.782 493 A CB -0.262 18.717 19.000 -0.035 0.000 0.816 493 A HN 0.597 nan 8.150 nan 0.000 0.477 494 G N -1.998 106.773 108.800 -0.048 0.000 2.179 494 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.220 494 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.220 494 G C -0.075 174.806 174.900 -0.032 0.000 0.990 494 G CA 0.003 45.081 45.100 -0.036 0.000 0.646 494 G HN 0.306 nan 8.290 nan 0.000 0.517 495 L N 2.506 123.707 121.223 -0.036 0.000 2.483 495 L HA 0.457 4.795 4.340 -0.002 0.000 0.276 495 L C 1.790 178.637 176.870 -0.039 0.000 1.213 495 L CA 0.940 55.761 54.840 -0.032 0.000 0.843 495 L CB 0.363 42.400 42.059 -0.036 0.000 1.107 495 L HN 0.474 nan 8.230 nan 0.000 0.487 496 T N -0.333 114.205 114.554 -0.028 0.000 2.802 496 T HA 0.173 4.522 4.350 -0.002 0.000 0.305 496 T C 1.535 176.201 174.700 -0.057 0.000 1.053 496 T CA -0.569 61.514 62.100 -0.027 0.000 1.058 496 T CB 0.366 69.231 68.868 -0.004 0.000 0.988 496 T HN 0.458 nan 8.240 nan 0.000 0.539 497 L N 0.516 121.703 121.223 -0.060 0.000 2.043 497 L HA -0.202 4.136 4.340 -0.002 0.000 0.212 497 L C 3.226 180.006 176.870 -0.150 0.000 1.075 497 L CA 2.146 56.901 54.840 -0.143 0.000 0.752 497 L CB -0.591 41.455 42.059 -0.022 0.000 0.891 497 L HN 0.908 nan 8.230 nan 0.000 0.432 498 Q N -0.229 119.611 119.800 0.067 0.000 2.084 498 Q HA -0.271 4.068 4.340 -0.002 0.000 0.202 498 Q C 2.119 178.177 176.000 0.097 0.000 0.978 498 Q CA 1.700 57.613 55.803 0.182 0.000 0.844 498 Q CB -0.033 28.773 28.738 0.113 0.000 0.898 498 Q HN 0.553 nan 8.270 nan 0.000 0.426 499 Q N -0.218 119.596 119.800 0.024 0.000 2.167 499 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 499 Q C 2.091 178.083 176.000 -0.014 0.000 0.970 499 Q CA 1.401 57.210 55.803 0.011 0.000 0.855 499 Q CB 0.094 28.832 28.738 -0.001 0.000 0.911 499 Q HN 0.515 nan 8.270 nan 0.000 0.438 500 Q N -0.655 119.092 119.800 -0.088 0.000 2.083 500 Q HA -0.162 4.177 4.340 -0.002 0.000 0.198 500 Q C 1.638 177.580 176.000 -0.096 0.000 0.969 500 Q CA 1.313 57.037 55.803 -0.131 0.000 0.838 500 Q CB 0.002 28.594 28.738 -0.243 0.000 0.900 500 Q HN 0.583 nan 8.270 nan 0.000 0.436 501 H N -0.013 119.066 119.070 0.015 0.000 2.326 501 H HA -0.091 4.464 4.556 -0.002 0.000 0.301 501 H C 2.097 177.436 175.328 0.019 0.000 1.081 501 H CA 1.268 57.326 56.048 0.016 0.000 1.334 501 H CB 0.167 29.937 29.762 0.014 0.000 1.385 501 H HN 0.227 nan 8.280 nan 0.000 0.504 502 Q N 0.172 120.059 119.800 0.145 0.000 2.119 502 Q HA -0.129 4.210 4.340 -0.002 0.000 0.201 502 Q C 2.340 178.382 176.000 0.069 0.000 0.972 502 Q CA 0.982 56.839 55.803 0.091 0.000 0.847 502 Q CB 0.068 28.848 28.738 0.070 0.000 0.903 502 Q HN 0.359 nan 8.270 nan 0.000 0.433 503 R N 0.360 120.893 120.500 0.055 0.000 2.073 503 R HA -0.117 4.221 4.340 -0.002 0.000 0.229 503 R C 2.260 178.592 176.300 0.054 0.000 1.120 503 R CA 0.650 56.780 56.100 0.049 0.000 0.967 503 R CB -0.177 30.142 30.300 0.031 0.000 0.862 503 R HN 0.195 nan 8.270 nan 0.000 0.436 504 L N 1.013 122.265 121.223 0.048 0.000 1.990 504 L HA -0.164 4.175 4.340 -0.002 0.000 0.213 504 L C 2.280 179.187 176.870 0.062 0.000 1.072 504 L CA 2.381 57.252 54.840 0.051 0.000 0.755 504 L CB -0.838 41.252 42.059 0.052 0.000 0.889 504 L HN 0.240 nan 8.230 nan 0.000 0.432 505 A N -1.076 121.785 122.820 0.069 0.000 1.892 505 A HA -0.321 3.997 4.320 -0.002 0.000 0.218 505 A C 2.185 179.807 177.584 0.063 0.000 1.188 505 A CA 2.166 54.241 52.037 0.062 0.000 0.631 505 A CB -0.785 18.250 19.000 0.059 0.000 0.822 505 A HN 0.705 nan 8.150 nan 0.000 0.447 506 Q N -0.616 119.225 119.800 0.068 0.000 2.170 506 Q HA -0.059 4.280 4.340 -0.002 0.000 0.203 506 Q C 2.041 178.103 176.000 0.104 0.000 0.976 506 Q CA 1.355 57.204 55.803 0.076 0.000 0.858 506 Q CB -0.281 28.504 28.738 0.079 0.000 0.907 506 Q HN 0.690 nan 8.270 nan 0.000 0.433 507 L N -0.190 121.100 121.223 0.111 0.000 2.095 507 L HA -0.115 4.223 4.340 -0.002 0.000 0.204 507 L C 2.113 179.063 176.870 0.133 0.000 1.080 507 L CA 0.724 55.654 54.840 0.151 0.000 0.759 507 L CB -0.191 41.933 42.059 0.108 0.000 0.914 507 L HN 0.262 nan 8.230 nan 0.000 0.439 508 L N -0.590 120.687 121.223 0.089 0.000 2.156 508 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 508 L C 2.386 179.298 176.870 0.069 0.000 1.095 508 L CA 0.872 55.755 54.840 0.071 0.000 0.770 508 L CB -0.291 41.800 42.059 0.052 0.000 0.914 508 L HN 0.283 nan 8.230 nan 0.000 0.439 509 L N -0.687 120.577 121.223 0.068 0.000 2.217 509 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 509 L C 2.478 179.392 176.870 0.073 0.000 1.107 509 L CA 0.538 55.413 54.840 0.058 0.000 0.783 509 L CB -0.268 41.818 42.059 0.044 0.000 0.919 509 L HN 0.226 nan 8.230 nan 0.000 0.442 510 I N 0.176 120.803 120.570 0.095 0.000 2.286 510 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 510 I C 2.470 178.643 176.117 0.093 0.000 1.115 510 I CA 1.539 62.898 61.300 0.099 0.000 1.392 510 I CB -0.693 37.379 38.000 0.120 0.000 1.065 510 I HN 0.297 nan 8.210 nan 0.000 0.418 511 L N -0.194 121.085 121.223 0.093 0.000 2.081 511 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 511 L C 2.639 179.541 176.870 0.053 0.000 1.080 511 L CA 1.144 56.023 54.840 0.064 0.000 0.754 511 L CB -0.815 41.278 42.059 0.057 0.000 0.893 511 L HN 0.189 nan 8.230 nan 0.000 0.433 512 S N -1.086 114.654 115.700 0.068 0.000 2.359 512 S HA -0.251 4.217 4.470 -0.002 0.000 0.224 512 S C 1.995 176.666 174.600 0.119 0.000 1.035 512 S CA 1.526 59.769 58.200 0.071 0.000 1.018 512 S CB -0.319 62.914 63.200 0.055 0.000 0.876 512 S HN 0.538 nan 8.310 nan 0.000 0.448 513 H N 1.231 120.315 119.070 0.023 0.000 2.389 513 H HA 0.125 4.680 4.556 -0.002 0.000 0.299 513 H C 1.798 177.145 175.328 0.032 0.000 1.081 513 H CA 1.427 57.502 56.048 0.044 0.000 1.345 513 H CB -0.430 29.332 29.762 -0.001 0.000 1.393 513 H HN 0.378 nan 8.280 nan 0.000 0.520 514 I N -0.308 120.197 120.570 -0.108 0.000 2.252 514 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 514 I C 2.629 178.674 176.117 -0.120 0.000 1.102 514 I CA 1.225 62.417 61.300 -0.179 0.000 1.385 514 I CB -0.247 37.695 38.000 -0.096 0.000 1.064 514 I HN 0.165 nan 8.210 nan 0.000 0.414 515 R N 0.544 121.022 120.500 -0.037 0.000 2.083 515 R HA -0.269 4.069 4.340 -0.002 0.000 0.237 515 R C 2.453 178.763 176.300 0.017 0.000 1.137 515 R CA 1.884 57.975 56.100 -0.016 0.000 0.951 515 R CB -0.684 29.631 30.300 0.024 0.000 0.851 515 R HN 0.360 nan 8.270 nan 0.000 0.434 516 H N -0.153 118.888 119.070 -0.047 0.000 2.289 516 H HA -0.107 4.448 4.556 -0.002 0.000 0.296 516 H C 1.856 177.146 175.328 -0.065 0.000 1.091 516 H CA 2.593 58.630 56.048 -0.019 0.000 1.274 516 H CB -0.241 29.564 29.762 0.072 0.000 1.364 516 H HN 0.201 nan 8.280 nan 0.000 0.490 517 M N -1.022 118.448 119.600 -0.217 0.000 2.086 517 M HA -0.199 4.279 4.480 -0.002 0.000 0.261 517 M C 2.670 178.839 176.300 -0.218 0.000 1.067 517 M CA 1.835 56.961 55.300 -0.289 0.000 1.116 517 M CB -0.338 32.050 32.600 -0.352 0.000 1.348 517 M HN 0.302 nan 8.290 nan 0.000 0.407 518 S N 0.644 116.227 115.700 -0.195 0.000 2.370 518 S HA -0.173 4.296 4.470 -0.002 0.000 0.226 518 S C 1.386 175.881 174.600 -0.176 0.000 1.033 518 S CA 1.983 60.057 58.200 -0.209 0.000 1.011 518 S CB -0.535 62.529 63.200 -0.226 0.000 0.852 518 S HN 0.548 nan 8.310 nan 0.000 0.457 519 N N 0.386 119.013 118.700 -0.122 0.000 2.120 519 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 519 N C 1.873 177.331 175.510 -0.087 0.000 1.024 519 N CA 1.060 54.058 53.050 -0.087 0.000 0.852 519 N CB -0.071 38.409 38.487 -0.013 0.000 1.003 519 N HN 0.223 nan 8.380 nan 0.000 0.424 520 K N 0.940 121.268 120.400 -0.121 0.000 2.002 520 K HA -0.059 4.260 4.320 -0.002 0.000 0.209 520 K C 2.261 178.833 176.600 -0.047 0.000 1.048 520 K CA 1.253 57.479 56.287 -0.101 0.000 0.930 520 K CB -1.078 31.313 32.500 -0.183 0.000 0.714 520 K HN 0.251 nan 8.250 nan 0.000 0.438 521 G N 1.551 110.309 108.800 -0.070 0.000 2.469 521 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 521 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 521 G C 1.529 176.447 174.900 0.030 0.000 1.150 521 G CA 0.985 46.074 45.100 -0.018 0.000 0.763 521 G HN 0.159 nan 8.290 nan 0.000 0.561 522 M N 0.340 119.906 119.600 -0.056 0.000 2.229 522 M HA 0.024 4.502 4.480 -0.002 0.000 0.264 522 M C 2.314 178.608 176.300 -0.009 0.000 1.063 522 M CA 0.816 56.073 55.300 -0.073 0.000 1.114 522 M CB -0.915 31.536 32.600 -0.248 0.000 1.387 522 M HN 0.384 nan 8.290 nan 0.000 0.420 523 E N -0.656 119.549 120.200 0.008 0.000 2.130 523 E HA -0.250 4.099 4.350 -0.002 0.000 0.196 523 E C 2.060 178.733 176.600 0.122 0.000 0.998 523 E CA 1.135 57.572 56.400 0.061 0.000 0.806 523 E CB -0.233 29.499 29.700 0.054 0.000 0.738 523 E HN 0.565 nan 8.360 nan 0.000 0.459 524 H N 0.789 119.895 119.070 0.060 0.000 2.284 524 H HA -0.035 4.519 4.556 -0.002 0.000 0.304 524 H C 2.283 177.687 175.328 0.125 0.000 1.069 524 H CA 1.121 57.215 56.048 0.078 0.000 1.327 524 H CB -0.058 29.737 29.762 0.055 0.000 1.387 524 H HN 0.105 nan 8.280 nan 0.000 0.498 525 L N -0.202 121.119 121.223 0.164 0.000 2.127 525 L HA -0.236 4.103 4.340 -0.002 0.000 0.211 525 L C 2.452 179.461 176.870 0.231 0.000 1.089 525 L CA 1.246 56.203 54.840 0.194 0.000 0.757 525 L CB -0.682 41.581 42.059 0.340 0.000 0.899 525 L HN 0.332 nan 8.230 nan 0.000 0.434 526 Y N -0.284 120.032 120.300 0.026 0.000 2.439 526 Y HA -0.162 4.387 4.550 -0.002 0.000 0.292 526 Y C 2.651 178.540 175.900 -0.019 0.000 1.130 526 Y CA 0.791 58.907 58.100 0.027 0.000 1.254 526 Y CB 0.221 38.713 38.460 0.054 0.000 1.000 526 Y HN 0.270 nan 8.280 nan 0.000 0.554 527 S N -1.109 114.618 115.700 0.045 0.000 2.557 527 S HA 0.188 4.657 4.470 -0.002 0.000 0.223 527 S C 0.432 174.970 174.600 -0.102 0.000 0.969 527 S CA -0.436 57.747 58.200 -0.027 0.000 0.927 527 S CB -0.223 62.973 63.200 -0.007 0.000 0.806 527 S HN 0.173 nan 8.310 nan 0.000 0.489 536 L N 1.122 122.379 121.223 0.056 0.000 2.051 536 L HA -0.248 4.090 4.340 -0.002 0.000 0.214 536 L C 2.259 179.174 176.870 0.076 0.000 1.076 536 L CA 2.003 56.873 54.840 0.049 0.000 0.758 536 L CB -0.627 41.511 42.059 0.130 0.000 0.890 536 L HN 0.641 nan 8.230 nan 0.000 0.433 537 Y N 0.415 120.746 120.300 0.051 0.000 2.165 537 Y HA -0.325 4.223 4.550 -0.003 0.000 0.286 537 Y C 2.329 178.242 175.900 0.022 0.000 1.155 537 Y CA 2.131 60.260 58.100 0.049 0.000 1.164 537 Y CB -0.247 38.241 38.460 0.046 0.000 0.978 537 Y HN 0.307 nan 8.280 nan 0.000 0.513 538 D N -0.322 120.172 120.400 0.157 0.000 2.194 538 D HA -0.126 4.512 4.640 -0.002 0.000 0.204 538 D C 2.064 178.360 176.300 -0.006 0.000 0.964 538 D CA 1.059 55.108 54.000 0.082 0.000 0.846 538 D CB -0.098 40.765 40.800 0.104 0.000 0.962 538 D HN 0.366 nan 8.370 nan 0.000 0.490 539 L N 1.123 122.332 121.223 -0.024 0.000 2.056 539 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 539 L C 2.128 178.949 176.870 -0.083 0.000 1.078 539 L CA 1.358 56.164 54.840 -0.056 0.000 0.749 539 L CB -0.544 41.469 42.059 -0.077 0.000 0.901 539 L HN -0.041 nan 8.230 nan 0.000 0.433 540 L N -1.437 119.718 121.223 -0.113 0.000 2.156 540 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 540 L C 2.384 179.183 176.870 -0.118 0.000 1.095 540 L CA 0.417 55.185 54.840 -0.120 0.000 0.770 540 L CB -0.588 41.395 42.059 -0.126 0.000 0.914 540 L HN 0.331 nan 8.230 nan 0.000 0.439 541 L N 0.353 121.476 121.223 -0.167 0.000 2.042 541 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 541 L C 2.397 179.240 176.870 -0.045 0.000 1.076 541 L CA 1.898 56.663 54.840 -0.125 0.000 0.749 541 L CB -0.589 41.404 42.059 -0.111 0.000 0.893 541 L HN 0.157 nan 8.230 nan 0.000 0.432 542 E N -0.800 119.380 120.200 -0.034 0.000 2.152 542 E HA -0.155 4.193 4.350 -0.002 0.000 0.192 542 E C 2.110 178.703 176.600 -0.012 0.000 0.983 542 E CA 1.356 57.748 56.400 -0.014 0.000 0.818 542 E CB -0.204 29.490 29.700 -0.010 0.000 0.758 542 E HN 0.551 nan 8.360 nan 0.000 0.467 543 M N -0.455 119.130 119.600 -0.026 0.000 2.159 543 M HA -0.117 4.362 4.480 -0.002 0.000 0.263 543 M C 2.108 178.413 176.300 0.009 0.000 1.063 543 M CA 1.196 56.484 55.300 -0.019 0.000 1.110 543 M CB -0.388 32.186 32.600 -0.044 0.000 1.374 543 M HN 0.095 nan 8.290 nan 0.000 0.411 544 L N -0.045 121.184 121.223 0.010 0.000 2.156 544 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 544 L C 1.996 178.906 176.870 0.067 0.000 1.095 544 L CA 0.829 55.700 54.840 0.051 0.000 0.770 544 L CB -0.589 41.492 42.059 0.037 0.000 0.914 544 L HN 0.207 nan 8.230 nan 0.000 0.439 545 D N 0.159 120.576 120.400 0.029 0.000 2.144 545 D HA -0.124 4.515 4.640 -0.002 0.000 0.200 545 D C 2.143 178.461 176.300 0.029 0.000 0.978 545 D CA 1.364 55.376 54.000 0.019 0.000 0.833 545 D CB 0.109 40.913 40.800 0.006 0.000 0.961 545 D HN 0.279 nan 8.370 nan 0.000 0.470 546 A N -0.850 121.995 122.820 0.040 0.000 2.119 546 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 546 A C 1.876 179.508 177.584 0.081 0.000 1.152 546 A CA 0.745 52.806 52.037 0.040 0.000 0.708 546 A CB -0.665 18.351 19.000 0.026 0.000 0.805 546 A HN 0.386 nan 8.150 nan 0.000 0.460 547 H N -0.426 118.635 119.070 -0.015 0.000 2.502 547 H HA 0.123 4.678 4.556 -0.002 0.000 0.283 547 H C 1.037 176.359 175.328 -0.010 0.000 1.015 547 H CA 0.082 56.123 56.048 -0.012 0.000 1.298 547 H CB 0.102 29.862 29.762 -0.004 0.000 1.411 547 H HN 0.395 nan 8.280 nan 0.000 0.556 548 R N 0.000 120.477 120.500 -0.038 0.000 2.786 548 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 548 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 548 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535