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 2y8f_1_A DATA FIRST_RESID 322 DATA SEQUENCE EVITGEEAES NVLQMQCKLF VFDKTSQSWV ERGRGLLRLN DMASTDDGTL DATA SEQUENCE QSRLVMRTQG SLRLILNTKL WAQMQIDKAS EKSIRITAMD TEDQGVKVFL DATA SEQUENCE ISASSKDTGQ LYAALHHRIL ALRSRVE 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 322 E HA 0.000 nan 4.350 nan 0.000 0.291 322 E C 0.000 176.604 176.600 0.006 0.000 1.382 322 E CA 0.000 56.404 56.400 0.006 0.000 0.976 322 E CB 0.000 29.703 29.700 0.005 0.000 0.812 323 V N 1.666 121.583 119.914 0.005 0.000 2.472 323 V HA 0.695 4.801 4.120 -0.023 0.000 0.290 323 V C 0.056 176.153 176.094 0.005 0.000 1.037 323 V CA -0.819 61.483 62.300 0.004 0.000 0.908 323 V CB 1.347 33.171 31.823 0.002 0.000 0.985 323 V HN 0.414 nan 8.190 nan 0.000 0.454 324 I N 4.292 124.865 120.570 0.005 0.000 2.352 324 I HA 0.230 4.386 4.170 -0.023 0.000 0.290 324 I C 1.480 177.599 176.117 0.004 0.000 1.036 324 I CA 0.617 61.921 61.300 0.006 0.000 1.336 324 I CB 1.750 39.755 38.000 0.009 0.000 1.407 324 I HN 0.904 nan 8.210 nan 0.000 0.497 325 T N 1.100 115.656 114.554 0.003 0.000 3.015 325 T HA 0.280 4.616 4.350 -0.023 0.000 0.250 325 T C 1.392 176.093 174.700 0.002 0.000 1.057 325 T CA 0.435 62.536 62.100 0.002 0.000 1.066 325 T CB 0.221 69.090 68.868 0.002 0.000 0.959 325 T HN 0.882 nan 8.240 nan 0.000 0.488 326 G N 1.379 110.181 108.800 0.003 0.000 2.195 326 G HA2 -0.198 3.748 3.960 -0.023 0.000 0.246 326 G HA3 -0.198 3.748 3.960 -0.023 0.000 0.246 326 G C 0.594 175.496 174.900 0.003 0.000 0.984 326 G CA 0.249 45.350 45.100 0.003 0.000 0.633 326 G HN 0.512 nan 8.290 nan 0.000 0.525 327 E N 0.767 120.968 120.200 0.002 0.000 2.501 327 E HA 0.238 4.574 4.350 -0.023 0.000 0.200 327 E C 0.623 177.224 176.600 0.002 0.000 1.016 327 E CA -0.030 56.371 56.400 0.002 0.000 0.921 327 E CB 0.367 30.068 29.700 0.001 0.000 1.034 327 E HN 0.668 nan 8.360 nan 0.000 0.468 328 E N 1.275 121.477 120.200 0.003 0.000 2.437 328 E HA 0.164 4.500 4.350 -0.023 0.000 0.263 328 E C 0.077 176.679 176.600 0.003 0.000 1.030 328 E CA 0.074 56.476 56.400 0.003 0.000 0.934 328 E CB 0.499 30.202 29.700 0.005 0.000 0.943 328 E HN 0.153 nan 8.360 nan 0.000 0.444 329 A N 2.735 125.556 122.820 0.002 0.000 2.425 329 A HA 0.130 4.436 4.320 -0.023 0.000 0.242 329 A C 0.049 177.634 177.584 0.001 0.000 1.077 329 A CA -0.094 51.944 52.037 0.001 0.000 0.781 329 A CB 0.321 19.322 19.000 0.001 0.000 1.020 329 A HN 0.638 nan 8.150 nan 0.000 0.494 330 E N 0.468 120.668 120.200 0.000 0.000 2.158 330 E HA 0.421 4.757 4.350 -0.023 0.000 0.271 330 E C -1.075 175.525 176.600 -0.001 0.000 0.911 330 E CA -0.199 56.201 56.400 -0.000 0.000 0.767 330 E CB 1.179 30.878 29.700 -0.001 0.000 1.120 330 E HN 0.492 nan 8.360 nan 0.000 0.405 331 S N 4.519 120.218 115.700 -0.001 0.000 2.601 331 S HA 0.166 4.622 4.470 -0.023 0.000 0.312 331 S C -0.550 174.048 174.600 -0.004 0.000 1.107 331 S CA -0.791 57.408 58.200 -0.002 0.000 1.129 331 S CB 0.256 63.455 63.200 -0.002 0.000 0.982 331 S HN 0.613 nan 8.310 nan 0.000 0.469 332 N N 4.699 123.396 118.700 -0.005 0.000 2.431 332 N HA 0.044 4.770 4.740 -0.023 0.000 0.265 332 N C 1.068 176.573 175.510 -0.008 0.000 1.184 332 N CA -0.100 52.945 53.050 -0.007 0.000 0.943 332 N CB 0.978 39.461 38.487 -0.007 0.000 1.080 332 N HN 0.438 nan 8.380 nan 0.000 0.477 333 V N 4.066 123.974 119.914 -0.011 0.000 2.488 333 V HA -0.037 4.069 4.120 -0.023 0.000 0.246 333 V C 0.529 176.614 176.094 -0.015 0.000 1.046 333 V CA 1.115 63.407 62.300 -0.013 0.000 1.053 333 V CB -0.674 31.139 31.823 -0.017 0.000 0.679 333 V HN 0.734 nan 8.190 nan 0.000 0.458 334 L N -2.345 118.869 121.223 -0.015 0.000 2.653 334 L HA 0.686 5.012 4.340 -0.023 0.000 0.257 334 L C -1.118 175.743 176.870 -0.014 0.000 0.969 334 L CA -0.711 54.120 54.840 -0.015 0.000 0.869 334 L CB 1.996 44.044 42.059 -0.017 0.000 1.439 334 L HN -0.034 nan 8.230 nan 0.000 0.414 335 Q N 2.344 122.136 119.800 -0.013 0.000 2.304 335 Q HA 0.872 5.198 4.340 -0.023 0.000 0.270 335 Q C -1.638 174.354 176.000 -0.012 0.000 1.035 335 Q CA -0.739 55.056 55.803 -0.013 0.000 0.781 335 Q CB 2.126 30.857 28.738 -0.012 0.000 1.261 335 Q HN 0.895 nan 8.270 nan 0.000 0.444 336 M N 1.050 120.642 119.600 -0.013 0.000 2.378 336 M HA 0.456 4.922 4.480 -0.023 0.000 0.289 336 M C -1.209 175.083 176.300 -0.013 0.000 1.136 336 M CA -1.141 54.153 55.300 -0.011 0.000 0.917 336 M CB 2.129 34.724 32.600 -0.009 0.000 1.669 336 M HN 0.412 nan 8.290 nan 0.000 0.461 337 Q N 2.595 122.388 119.800 -0.011 0.000 2.313 337 Q HA 0.576 4.902 4.340 -0.023 0.000 0.266 337 Q C -0.984 175.010 176.000 -0.011 0.000 0.989 337 Q CA 0.284 56.080 55.803 -0.012 0.000 0.890 337 Q CB 0.721 29.453 28.738 -0.009 0.000 1.200 337 Q HN 0.935 nan 8.270 nan 0.000 0.396 338 C N 1.179 120.469 119.300 -0.017 0.000 3.295 338 C HA 0.702 5.148 4.460 -0.023 0.000 0.341 338 C C -1.435 173.533 174.990 -0.037 0.000 1.418 338 C CA -1.250 57.760 59.018 -0.014 0.000 1.240 338 C CB 1.172 28.907 27.740 -0.008 0.000 1.562 338 C HN 0.841 nan 8.230 nan 0.000 0.457 339 K N 0.657 121.036 120.400 -0.036 0.000 2.182 339 K HA 0.716 5.022 4.320 -0.023 0.000 0.262 339 K C -1.393 175.097 176.600 -0.184 0.000 0.957 339 K CA -0.468 55.730 56.287 -0.148 0.000 0.842 339 K CB 2.002 34.416 32.500 -0.143 0.000 1.099 339 K HN 0.614 nan 8.250 nan 0.000 0.438 340 L N 3.738 124.786 121.223 -0.292 0.000 2.296 340 L HA 0.505 4.831 4.340 -0.023 0.000 0.286 340 L C -1.545 175.149 176.870 -0.293 0.000 1.023 340 L CA -0.191 54.562 54.840 -0.144 0.000 0.812 340 L CB 0.444 42.483 42.059 -0.033 0.000 1.223 340 L HN 0.422 nan 8.230 nan 0.000 0.421 341 F N 4.156 124.198 119.950 0.154 0.000 2.522 341 F HA 0.688 5.200 4.527 -0.024 0.000 0.324 341 F C -0.085 175.974 175.800 0.432 0.000 1.077 341 F CA -0.820 57.321 58.000 0.235 0.000 0.944 341 F CB 2.022 41.090 39.000 0.114 0.000 1.175 341 F HN 0.228 nan 8.300 nan 0.000 0.468 342 V N 3.529 123.784 119.914 0.569 0.000 2.680 342 V HA 0.470 4.576 4.120 -0.023 0.000 0.309 342 V C -1.217 175.065 176.094 0.314 0.000 1.052 342 V CA -0.985 61.489 62.300 0.289 0.000 0.908 342 V CB 1.766 33.575 31.823 -0.024 0.000 1.001 342 V HN 0.587 nan 8.190 nan 0.000 0.431 343 F N 5.363 125.262 119.950 -0.086 0.000 2.467 343 F HA 0.367 4.879 4.527 -0.025 0.000 0.362 343 F C 0.358 175.999 175.800 -0.264 0.000 1.090 343 F CA -0.228 57.506 58.000 -0.444 0.000 1.202 343 F CB 0.721 39.264 39.000 -0.762 0.000 1.113 343 F HN 0.594 nan 8.300 nan 0.000 0.541 344 D N 6.199 126.064 120.400 -0.891 0.000 2.396 344 D HA 0.062 4.688 4.640 -0.023 0.000 0.225 344 D C 0.849 176.648 176.300 -0.835 0.000 1.121 344 D CA -0.313 53.314 54.000 -0.622 0.000 0.853 344 D CB 0.994 41.556 40.800 -0.398 0.000 1.043 344 D HN 0.762 nan 8.370 nan 0.000 0.500 345 K N 1.565 121.699 120.400 -0.444 0.000 2.362 345 K HA -0.080 4.226 4.320 -0.023 0.000 0.200 345 K C 1.074 177.561 176.600 -0.188 0.000 1.046 345 K CA 1.011 57.162 56.287 -0.226 0.000 0.952 345 K CB 0.100 32.587 32.500 -0.021 0.000 0.753 345 K HN 0.128 nan 8.250 nan 0.000 0.466 346 T N 0.511 114.943 114.554 -0.203 0.000 2.894 346 T HA -0.065 4.271 4.350 -0.023 0.000 0.258 346 T C 1.874 176.483 174.700 -0.152 0.000 1.043 346 T CA 1.393 63.411 62.100 -0.136 0.000 1.141 346 T CB -0.019 68.785 68.868 -0.106 0.000 0.873 346 T HN 0.554 nan 8.240 nan 0.000 0.449 347 S N 0.377 115.942 115.700 -0.224 0.000 2.524 347 S HA 0.050 4.506 4.470 -0.023 0.000 0.215 347 S C 0.430 174.883 174.600 -0.245 0.000 0.986 347 S CA -0.222 57.861 58.200 -0.195 0.000 0.911 347 S CB 0.039 63.136 63.200 -0.173 0.000 0.805 347 S HN 0.315 nan 8.310 nan 0.000 0.501 348 Q N 1.246 120.801 119.800 -0.409 0.000 2.468 348 Q HA -0.152 4.174 4.340 -0.023 0.000 0.289 348 Q C -0.083 175.682 176.000 -0.391 0.000 1.299 348 Q CA 1.190 56.759 55.803 -0.389 0.000 0.838 348 Q CB -3.084 25.643 28.738 -0.019 0.000 1.195 348 Q HN 0.956 nan 8.270 nan 0.000 0.456 349 S N -2.655 112.643 115.700 -0.669 0.000 2.618 349 S HA 0.737 5.193 4.470 -0.023 0.000 0.277 349 S C -0.752 173.609 174.600 -0.399 0.000 1.138 349 S CA -1.108 56.879 58.200 -0.355 0.000 0.844 349 S CB 1.436 64.552 63.200 -0.140 0.000 1.127 349 S HN 0.279 nan 8.310 nan 0.000 0.474 350 W N 0.961 122.270 121.300 0.015 0.000 2.287 350 W HA 0.578 5.223 4.660 -0.025 0.000 0.313 350 W C -0.580 176.010 176.519 0.117 0.000 1.267 350 W CA -0.533 56.862 57.345 0.084 0.000 1.201 350 W CB 1.082 30.549 29.460 0.012 0.000 1.196 350 W HN 0.473 nan 8.180 nan 0.000 0.536 351 V N 3.266 123.435 119.914 0.425 0.000 2.448 351 V HA 0.127 4.233 4.120 -0.023 0.000 0.295 351 V C -0.008 176.312 176.094 0.376 0.000 1.025 351 V CA -1.346 61.140 62.300 0.310 0.000 0.859 351 V CB 1.389 33.291 31.823 0.132 0.000 0.988 351 V HN 0.504 nan 8.190 nan 0.000 0.431 352 E N 4.247 124.625 120.200 0.298 0.000 2.351 352 E HA 0.120 4.456 4.350 -0.023 0.000 0.266 352 E C 0.871 177.451 176.600 -0.034 0.000 1.031 352 E CA -0.085 56.288 56.400 -0.045 0.000 0.911 352 E CB 0.654 30.274 29.700 -0.133 0.000 0.986 352 E HN 0.583 nan 8.360 nan 0.000 0.446 353 R N 2.872 123.331 120.500 -0.068 0.000 2.206 353 R HA 0.192 4.518 4.340 -0.023 0.000 0.198 353 R C 0.304 176.577 176.300 -0.044 0.000 0.986 353 R CA 0.872 56.975 56.100 0.005 0.000 1.029 353 R CB 0.466 30.827 30.300 0.102 0.000 0.966 353 R HN 0.669 nan 8.270 nan 0.000 0.487 354 G N -0.100 108.625 108.800 -0.125 0.000 2.341 354 G HA2 0.149 4.094 3.960 -0.023 0.000 0.293 354 G HA3 0.149 4.094 3.960 -0.023 0.000 0.293 354 G C -1.840 172.972 174.900 -0.145 0.000 1.298 354 G CA -0.917 44.118 45.100 -0.109 0.000 0.868 354 G HN 0.227 nan 8.290 nan 0.000 0.540 355 R N -0.769 119.673 120.500 -0.097 0.000 2.740 355 R HA 0.910 5.236 4.340 -0.023 0.000 0.273 355 R C 0.142 176.411 176.300 -0.053 0.000 0.998 355 R CA -0.337 55.712 56.100 -0.085 0.000 0.900 355 R CB 1.949 32.202 30.300 -0.078 0.000 1.223 355 R HN 2.363 nan 8.270 nan 0.000 0.466 356 G N 1.165 109.939 108.800 -0.044 0.000 2.398 356 G HA2 0.146 4.092 3.960 -0.023 0.000 0.251 356 G HA3 0.146 4.092 3.960 -0.023 0.000 0.251 356 G C -1.686 173.197 174.900 -0.028 0.000 1.277 356 G CA -1.105 43.976 45.100 -0.031 0.000 0.927 356 G HN 0.392 nan 8.290 nan 0.000 0.477 357 L N 1.133 122.341 121.223 -0.024 0.000 2.260 357 L HA 0.554 4.880 4.340 -0.023 0.000 0.289 357 L C -0.081 176.774 176.870 -0.026 0.000 1.057 357 L CA -0.655 54.172 54.840 -0.022 0.000 0.811 357 L CB 1.257 43.305 42.059 -0.017 0.000 1.184 357 L HN 0.506 nan 8.230 nan 0.000 0.429 358 L N 5.078 126.285 121.223 -0.027 0.000 2.312 358 L HA 0.450 4.776 4.340 -0.023 0.000 0.281 358 L C -0.345 176.510 176.870 -0.026 0.000 1.070 358 L CA 0.191 55.012 54.840 -0.031 0.000 0.805 358 L CB 0.918 42.958 42.059 -0.032 0.000 1.174 358 L HN 0.495 nan 8.230 nan 0.000 0.434 359 R N 4.262 124.746 120.500 -0.027 0.000 2.561 359 R HA 0.610 4.936 4.340 -0.023 0.000 0.297 359 R C -1.591 174.696 176.300 -0.022 0.000 0.969 359 R CA -0.839 55.248 56.100 -0.022 0.000 0.879 359 R CB 1.806 32.096 30.300 -0.018 0.000 1.178 359 R HN 0.588 nan 8.270 nan 0.000 0.445 360 L N 3.240 124.451 121.223 -0.019 0.000 2.287 360 L HA 0.497 4.823 4.340 -0.023 0.000 0.287 360 L C -1.217 175.645 176.870 -0.013 0.000 1.022 360 L CA -0.240 54.589 54.840 -0.018 0.000 0.814 360 L CB 1.154 43.200 42.059 -0.022 0.000 1.217 360 L HN 0.534 nan 8.230 nan 0.000 0.420 361 N N 3.265 121.960 118.700 -0.009 0.000 2.284 361 N HA 0.377 5.103 4.740 -0.023 0.000 0.300 361 N C -1.496 174.013 175.510 -0.001 0.000 1.047 361 N CA -0.590 52.457 53.050 -0.005 0.000 0.821 361 N CB 2.024 40.510 38.487 -0.003 0.000 1.337 361 N HN 0.518 nan 8.380 nan 0.000 0.482 362 D N 1.737 122.136 120.400 -0.001 0.000 2.274 362 D HA 0.294 4.920 4.640 -0.023 0.000 0.239 362 D C 0.120 176.422 176.300 0.003 0.000 1.104 362 D CA -0.228 53.773 54.000 0.002 0.000 0.840 362 D CB 0.999 41.799 40.800 0.000 0.000 1.100 362 D HN 0.190 nan 8.370 nan 0.000 0.477 363 M N 1.719 121.323 119.600 0.007 0.000 2.113 363 M HA 0.476 4.942 4.480 -0.023 0.000 0.352 363 M C 0.041 176.344 176.300 0.006 0.000 1.170 363 M CA -1.033 54.271 55.300 0.007 0.000 1.053 363 M CB 0.682 33.288 32.600 0.010 0.000 1.601 363 M HN 0.232 nan 8.290 nan 0.000 0.459 364 A N 3.076 125.899 122.820 0.004 0.000 2.301 364 A HA 0.686 4.992 4.320 -0.023 0.000 0.312 364 A C 0.529 178.115 177.584 0.004 0.000 1.182 364 A CA -0.525 51.514 52.037 0.004 0.000 0.826 364 A CB 0.511 19.512 19.000 0.002 0.000 1.134 364 A HN 0.888 nan 8.150 nan 0.000 0.501 365 S N 0.850 116.552 115.700 0.004 0.000 2.661 365 S HA 0.300 4.756 4.470 -0.023 0.000 0.265 365 S C 1.272 175.873 174.600 0.002 0.000 1.225 365 S CA 0.354 58.556 58.200 0.003 0.000 0.986 365 S CB 0.331 63.533 63.200 0.004 0.000 1.008 365 S HN 1.330 nan 8.310 nan 0.000 0.565 366 T N -2.465 112.090 114.554 0.002 0.000 3.051 366 T HA 0.011 4.347 4.350 -0.023 0.000 0.269 366 T C 0.408 175.108 174.700 0.001 0.000 1.127 366 T CA 0.930 63.031 62.100 0.002 0.000 1.107 366 T CB -0.551 68.318 68.868 0.001 0.000 0.898 366 T HN 0.601 nan 8.240 nan 0.000 0.517 367 D N 1.026 121.427 120.400 0.002 0.000 2.363 367 D HA 0.117 4.742 4.640 -0.023 0.000 0.214 367 D C 0.236 176.537 176.300 0.001 0.000 1.093 367 D CA 0.028 54.029 54.000 0.001 0.000 0.837 367 D CB 0.113 40.914 40.800 0.001 0.000 0.948 367 D HN 0.236 nan 8.370 nan 0.000 0.507 368 D N 0.006 120.407 120.400 0.001 0.000 3.046 368 D HA -0.121 4.505 4.640 -0.023 0.000 0.210 368 D C 0.787 177.088 176.300 0.002 0.000 1.124 368 D CA 1.118 55.119 54.000 0.001 0.000 0.986 368 D CB -1.278 39.523 40.800 0.001 0.000 1.118 368 D HN 0.369 nan 8.370 nan 0.000 0.416 369 G N -0.319 108.483 108.800 0.002 0.000 2.483 369 G HA2 0.391 4.337 3.960 -0.023 0.000 0.248 369 G HA3 0.391 4.337 3.960 -0.023 0.000 0.248 369 G C 0.140 175.042 174.900 0.004 0.000 1.248 369 G CA 0.090 45.191 45.100 0.003 0.000 0.838 369 G HN 0.078 nan 8.290 nan 0.000 0.566 370 T N 3.282 117.839 114.554 0.005 0.000 2.891 370 T HA 0.183 4.519 4.350 -0.023 0.000 0.315 370 T C 1.725 176.431 174.700 0.010 0.000 1.054 370 T CA -0.266 61.837 62.100 0.006 0.000 0.958 370 T CB 0.604 69.475 68.868 0.005 0.000 1.008 370 T HN 0.344 nan 8.240 nan 0.000 0.521 371 L N 1.959 123.189 121.223 0.011 0.000 2.156 371 L HA 0.048 4.374 4.340 -0.023 0.000 0.208 371 L C 1.343 178.226 176.870 0.022 0.000 1.095 371 L CA 0.936 55.784 54.840 0.015 0.000 0.770 371 L CB -0.103 41.963 42.059 0.013 0.000 0.914 371 L HN 0.681 nan 8.230 nan 0.000 0.439 372 Q N -2.360 117.454 119.800 0.023 0.000 2.633 372 Q HA 0.417 4.743 4.340 -0.023 0.000 0.289 372 Q C -1.466 174.550 176.000 0.028 0.000 0.940 372 Q CA -0.792 55.031 55.803 0.033 0.000 0.785 372 Q CB 1.646 30.410 28.738 0.043 0.000 1.467 372 Q HN -0.173 nan 8.270 nan 0.000 0.401 373 S N 0.062 115.782 115.700 0.035 0.000 2.532 373 S HA 0.731 5.187 4.470 -0.023 0.000 0.301 373 S C -0.999 173.621 174.600 0.034 0.000 1.083 373 S CA -0.841 57.373 58.200 0.024 0.000 1.025 373 S CB 1.266 64.473 63.200 0.012 0.000 1.056 373 S HN 0.473 nan 8.310 nan 0.000 0.494 374 R N 1.117 121.630 120.500 0.021 0.000 2.686 374 R HA 0.510 4.836 4.340 -0.023 0.000 0.283 374 R C -1.426 174.876 176.300 0.004 0.000 0.978 374 R CA -0.706 55.408 56.100 0.023 0.000 0.897 374 R CB 1.576 31.888 30.300 0.019 0.000 1.192 374 R HN 0.463 nan 8.270 nan 0.000 0.457 375 L N 2.998 124.220 121.223 -0.002 0.000 2.265 375 L HA 0.505 4.831 4.340 -0.023 0.000 0.289 375 L C -0.721 176.124 176.870 -0.040 0.000 1.033 375 L CA -0.847 53.976 54.840 -0.028 0.000 0.814 375 L CB 1.673 43.705 42.059 -0.046 0.000 1.203 375 L HN 0.269 nan 8.230 nan 0.000 0.423 376 V N 4.725 124.617 119.914 -0.038 0.000 2.656 376 V HA 0.561 4.667 4.120 -0.023 0.000 0.307 376 V C -0.320 175.748 176.094 -0.044 0.000 1.051 376 V CA -0.527 61.750 62.300 -0.038 0.000 0.893 376 V CB 2.114 33.923 31.823 -0.022 0.000 0.999 376 V HN 0.781 nan 8.190 nan 0.000 0.426 377 M N 4.662 124.232 119.600 -0.050 0.000 2.324 377 M HA 0.605 5.070 4.480 -0.023 0.000 0.288 377 M C -1.392 174.886 176.300 -0.036 0.000 1.097 377 M CA -0.442 54.830 55.300 -0.047 0.000 0.928 377 M CB 2.231 34.793 32.600 -0.064 0.000 1.648 377 M HN 0.635 nan 8.290 nan 0.000 0.460 378 R N 1.920 122.403 120.500 -0.028 0.000 2.562 378 R HA 0.432 4.758 4.340 -0.023 0.000 0.298 378 R C -0.504 175.782 176.300 -0.024 0.000 0.961 378 R CA -0.759 55.329 56.100 -0.021 0.000 0.881 378 R CB 2.215 32.506 30.300 -0.016 0.000 1.159 378 R HN 0.663 nan 8.270 nan 0.000 0.450 379 T N 2.343 116.884 114.554 -0.022 0.000 2.901 379 T HA 0.012 4.348 4.350 -0.023 0.000 0.301 379 T C 0.146 174.834 174.700 -0.020 0.000 1.012 379 T CA -0.355 61.730 62.100 -0.025 0.000 1.135 379 T CB 0.533 69.386 68.868 -0.024 0.000 0.936 379 T HN 0.534 nan 8.240 nan 0.000 0.539 380 Q N 3.690 123.477 119.800 -0.022 0.000 2.432 380 Q HA 0.448 4.774 4.340 -0.023 0.000 0.264 380 Q C 1.209 177.201 176.000 -0.013 0.000 1.035 380 Q CA -0.207 55.586 55.803 -0.016 0.000 0.908 380 Q CB 0.365 29.093 28.738 -0.016 0.000 1.280 380 Q HN 0.948 nan 8.270 nan 0.000 0.455 381 G N 1.701 110.496 108.800 -0.010 0.000 4.933 381 G HA2 -0.451 3.495 3.960 -0.023 0.000 0.285 381 G HA3 -0.451 3.495 3.960 -0.023 0.000 0.285 381 G C 1.065 175.961 174.900 -0.006 0.000 1.596 381 G CA 0.830 45.925 45.100 -0.007 0.000 1.081 381 G HN 1.232 nan 8.290 nan 0.000 0.710 382 S N 1.148 116.844 115.700 -0.006 0.000 2.428 382 S HA 0.304 4.760 4.470 -0.023 0.000 0.230 382 S C 1.692 176.289 174.600 -0.005 0.000 1.014 382 S CA 1.459 59.656 58.200 -0.004 0.000 0.957 382 S CB -0.170 63.028 63.200 -0.003 0.000 0.784 382 S HN 1.692 nan 8.310 nan 0.000 0.499 383 L N -0.055 121.164 121.223 -0.007 0.000 4.040 383 L HA -0.193 4.133 4.340 -0.023 0.000 0.410 383 L C 0.597 177.463 176.870 -0.006 0.000 1.187 383 L CA 0.223 55.058 54.840 -0.008 0.000 0.956 383 L CB -1.496 40.559 42.059 -0.007 0.000 2.022 383 L HN 0.450 nan 8.230 nan 0.000 0.897 384 R N 0.892 121.389 120.500 -0.005 0.000 2.489 384 R HA 0.274 4.600 4.340 -0.023 0.000 0.287 384 R C 0.170 176.468 176.300 -0.002 0.000 1.053 384 R CA -0.589 55.510 56.100 -0.001 0.000 1.036 384 R CB 0.647 30.948 30.300 0.002 0.000 0.966 384 R HN 0.162 nan 8.270 nan 0.000 0.432 385 L N 7.159 128.382 121.223 0.000 0.000 2.477 385 L HA 0.075 4.400 4.340 -0.023 0.000 0.272 385 L C 0.690 177.562 176.870 0.004 0.000 1.157 385 L CA 0.728 55.567 54.840 -0.002 0.000 0.889 385 L CB 0.651 42.710 42.059 0.000 0.000 1.158 385 L HN 0.797 nan 8.230 nan 0.000 0.473 386 I N 2.367 122.934 120.570 -0.005 0.000 4.288 386 I HA 0.383 4.539 4.170 -0.023 0.000 0.331 386 I C -0.521 175.586 176.117 -0.017 0.000 1.322 386 I CA -0.184 61.122 61.300 0.010 0.000 1.149 386 I CB 0.684 38.689 38.000 0.008 0.000 1.112 386 I HN 0.434 nan 8.210 nan 0.000 0.403 387 L N 1.963 123.149 121.223 -0.063 0.000 2.526 387 L HA 0.601 4.927 4.340 -0.023 0.000 0.263 387 L C -1.780 175.039 176.870 -0.085 0.000 0.943 387 L CA -0.270 54.486 54.840 -0.140 0.000 0.859 387 L CB 1.976 43.882 42.059 -0.255 0.000 1.313 387 L HN 0.191 nan 8.230 nan 0.000 0.406 388 N N 2.257 120.918 118.700 -0.064 0.000 2.839 388 N HA 0.348 5.074 4.740 -0.023 0.000 0.230 388 N C -1.821 173.690 175.510 0.002 0.000 1.388 388 N CA -0.030 53.006 53.050 -0.025 0.000 0.747 388 N CB 1.081 39.563 38.487 -0.007 0.000 1.411 388 N HN 0.636 nan 8.380 nan 0.000 0.556 389 T N 0.527 115.086 114.554 0.009 0.000 2.893 389 T HA 0.511 4.847 4.350 -0.023 0.000 0.291 389 T C -0.581 174.180 174.700 0.102 0.000 1.028 389 T CA -0.673 61.472 62.100 0.076 0.000 0.995 389 T CB 0.797 69.738 68.868 0.122 0.000 1.051 389 T HN 0.446 nan 8.240 nan 0.000 0.470 390 K N 3.701 124.190 120.400 0.149 0.000 2.168 390 K HA 0.557 4.863 4.320 -0.023 0.000 0.258 390 K C -0.340 176.429 176.600 0.283 0.000 1.010 390 K CA -0.837 55.551 56.287 0.168 0.000 0.929 390 K CB 0.634 33.223 32.500 0.148 0.000 0.998 390 K HN 0.447 nan 8.250 nan 0.000 0.479 391 L N 1.697 123.038 121.223 0.196 0.000 2.375 391 L HA 0.500 4.826 4.340 -0.023 0.000 0.271 391 L C -0.588 176.461 176.870 0.297 0.000 1.107 391 L CA -0.705 54.226 54.840 0.152 0.000 0.806 391 L CB 0.307 42.380 42.059 0.023 0.000 1.146 391 L HN 0.869 nan 8.230 nan 0.000 0.447 392 W N 0.565 121.876 121.300 0.018 0.000 3.031 392 W HA 0.713 5.379 4.660 0.009 0.000 0.337 392 W C 0.288 176.817 176.519 0.017 0.000 1.187 392 W CA -0.654 56.701 57.345 0.017 0.000 1.166 392 W CB 1.296 30.769 29.460 0.021 0.000 1.437 392 W HN 0.499 nan 8.180 nan 0.000 0.551 393 A N 0.844 123.753 122.820 0.148 0.000 1.940 393 A HA -0.222 4.084 4.320 -0.023 0.000 0.219 393 A C 1.613 179.171 177.584 -0.044 0.000 1.176 393 A CA 2.065 54.120 52.037 0.029 0.000 0.631 393 A CB -0.539 18.508 19.000 0.078 0.000 0.814 393 A HN 0.761 nan 8.150 nan 0.000 0.446 394 Q N -0.894 118.928 119.800 0.038 0.000 2.403 394 Q HA 0.307 4.633 4.340 -0.023 0.000 0.203 394 Q C 0.556 176.438 176.000 -0.197 0.000 0.932 394 Q CA -0.155 55.669 55.803 0.036 0.000 0.945 394 Q CB -0.280 28.620 28.738 0.270 0.000 1.045 394 Q HN 0.713 nan 8.270 nan 0.000 0.511 395 M N 1.464 120.641 119.600 -0.704 0.000 2.248 395 M HA -0.066 4.400 4.480 -0.023 0.000 0.343 395 M C -0.444 175.661 176.300 -0.324 0.000 1.243 395 M CA 0.654 55.443 55.300 -0.851 0.000 1.025 395 M CB 0.491 32.482 32.600 -1.014 0.000 1.759 395 M HN 0.056 nan 8.290 nan 0.000 0.452 396 Q N 5.288 124.971 119.800 -0.195 0.000 2.314 396 Q HA 0.528 4.854 4.340 -0.023 0.000 0.259 396 Q C -0.962 175.022 176.000 -0.027 0.000 0.951 396 Q CA -0.139 55.628 55.803 -0.060 0.000 0.909 396 Q CB 1.949 30.688 28.738 0.001 0.000 1.236 396 Q HN 0.754 nan 8.270 nan 0.000 0.444 397 I N 2.743 123.321 120.570 0.012 0.000 2.647 397 I HA 0.412 4.568 4.170 -0.023 0.000 0.295 397 I C -1.568 174.639 176.117 0.150 0.000 1.078 397 I CA -0.503 60.842 61.300 0.074 0.000 1.048 397 I CB 2.060 40.087 38.000 0.045 0.000 1.239 397 I HN 0.653 nan 8.210 nan 0.000 0.421 398 D N 6.293 126.786 120.400 0.155 0.000 2.859 398 D HA 0.147 4.773 4.640 -0.023 0.000 0.223 398 D C -1.360 174.923 176.300 -0.028 0.000 1.218 398 D CA -0.821 53.228 54.000 0.082 0.000 0.850 398 D CB 2.122 42.931 40.800 0.015 0.000 1.656 398 D HN 0.399 nan 8.370 nan 0.000 0.484 399 K N 1.364 121.582 120.400 -0.304 0.000 2.167 399 K HA 0.337 4.643 4.320 -0.023 0.000 0.275 399 K C 1.111 177.593 176.600 -0.197 0.000 1.103 399 K CA -0.170 55.904 56.287 -0.355 0.000 0.963 399 K CB 0.228 32.326 32.500 -0.670 0.000 1.243 399 K HN 0.519 nan 8.250 nan 0.000 0.407 400 A N 2.728 125.478 122.820 -0.116 0.000 1.978 400 A HA -0.105 4.201 4.320 -0.023 0.000 0.220 400 A C 0.758 178.285 177.584 -0.095 0.000 1.170 400 A CA 1.711 53.697 52.037 -0.086 0.000 0.636 400 A CB -0.187 18.770 19.000 -0.072 0.000 0.810 400 A HN 0.723 nan 8.150 nan 0.000 0.448 401 S N -3.577 112.058 115.700 -0.108 0.000 2.727 401 S HA 0.441 4.897 4.470 -0.023 0.000 0.278 401 S C 0.027 174.566 174.600 -0.100 0.000 1.186 401 S CA -0.331 57.812 58.200 -0.096 0.000 0.836 401 S CB 0.538 63.689 63.200 -0.082 0.000 1.186 401 S HN 0.007 nan 8.310 nan 0.000 0.499 402 E N 0.787 120.939 120.200 -0.081 0.000 2.265 402 E HA 0.020 4.356 4.350 -0.023 0.000 0.196 402 E C 0.640 177.205 176.600 -0.059 0.000 0.996 402 E CA 0.996 57.353 56.400 -0.071 0.000 0.832 402 E CB -0.153 29.515 29.700 -0.053 0.000 0.756 402 E HN 0.574 nan 8.360 nan 0.000 0.491 403 K N 0.201 120.567 120.400 -0.057 0.000 2.469 403 K HA 0.147 4.453 4.320 -0.023 0.000 0.204 403 K C 0.145 176.717 176.600 -0.046 0.000 1.047 403 K CA 0.019 56.281 56.287 -0.042 0.000 1.072 403 K CB 1.052 33.532 32.500 -0.033 0.000 0.863 403 K HN 0.002 nan 8.250 nan 0.000 0.530 404 S N 0.126 115.786 115.700 -0.067 0.000 2.541 404 S HA 0.619 5.075 4.470 -0.023 0.000 0.271 404 S C -0.715 173.844 174.600 -0.069 0.000 1.133 404 S CA -0.876 57.278 58.200 -0.076 0.000 0.876 404 S CB 1.702 64.821 63.200 -0.135 0.000 1.105 404 S HN 0.084 nan 8.310 nan 0.000 0.470 405 I N 1.656 122.204 120.570 -0.037 0.000 2.498 405 I HA 0.525 4.680 4.170 -0.023 0.000 0.290 405 I C -0.136 175.992 176.117 0.018 0.000 1.032 405 I CA -0.685 60.620 61.300 0.009 0.000 1.073 405 I CB 2.230 40.275 38.000 0.076 0.000 1.251 405 I HN 0.700 nan 8.210 nan 0.000 0.426 406 R N 6.710 127.237 120.500 0.045 0.000 2.338 406 R HA 0.772 5.098 4.340 -0.023 0.000 0.317 406 R C -1.546 174.837 176.300 0.139 0.000 0.968 406 R CA -0.412 55.749 56.100 0.102 0.000 0.849 406 R CB 0.972 31.343 30.300 0.119 0.000 1.128 406 R HN 0.599 nan 8.270 nan 0.000 0.448 407 I N 0.439 121.127 120.570 0.198 0.000 2.802 407 I HA 0.365 4.521 4.170 -0.023 0.000 0.298 407 I C -0.233 176.032 176.117 0.247 0.000 1.176 407 I CA -0.920 60.479 61.300 0.166 0.000 1.025 407 I CB 2.179 40.244 38.000 0.109 0.000 1.243 407 I HN 0.550 nan 8.210 nan 0.000 0.424 408 T N 1.534 116.182 114.554 0.157 0.000 2.832 408 T HA 0.880 5.216 4.350 -0.023 0.000 0.296 408 T C -0.127 174.762 174.700 0.316 0.000 0.968 408 T CA -0.282 61.964 62.100 0.244 0.000 1.107 408 T CB 0.996 69.980 68.868 0.192 0.000 0.916 408 T HN 1.161 nan 8.240 nan 0.000 0.517 409 A N 4.352 127.514 122.820 0.570 0.000 2.587 409 A HA 0.709 5.015 4.320 -0.023 0.000 0.293 409 A C -0.322 177.619 177.584 0.595 0.000 1.087 409 A CA -1.181 51.223 52.037 0.612 0.000 0.692 409 A CB 1.383 20.581 19.000 0.330 0.000 1.291 409 A HN 0.738 nan 8.150 nan 0.000 0.407 410 M N 2.005 121.865 119.600 0.433 0.000 2.200 410 M HA 0.230 4.696 4.480 -0.023 0.000 0.355 410 M C -0.169 176.264 176.300 0.222 0.000 1.283 410 M CA -0.121 55.300 55.300 0.202 0.000 1.124 410 M CB 0.165 32.785 32.600 0.033 0.000 1.625 410 M HN 0.825 nan 8.290 nan 0.000 0.463 411 D N 0.911 121.442 120.400 0.219 0.000 2.423 411 D HA 0.174 4.800 4.640 -0.023 0.000 0.255 411 D C 0.969 177.347 176.300 0.129 0.000 1.174 411 D CA -0.019 54.124 54.000 0.239 0.000 1.008 411 D CB 1.250 42.209 40.800 0.264 0.000 1.101 411 D HN 0.682 nan 8.370 nan 0.000 0.516 412 T N -0.243 114.384 114.554 0.122 0.000 2.904 412 T HA -0.029 4.307 4.350 -0.023 0.000 0.267 412 T C 0.670 175.399 174.700 0.049 0.000 1.059 412 T CA 1.762 63.904 62.100 0.070 0.000 1.137 412 T CB -0.127 68.781 68.868 0.066 0.000 0.879 412 T HN 0.436 nan 8.240 nan 0.000 0.467 413 E N 0.887 121.118 120.200 0.051 0.000 3.012 413 E HA 0.411 4.746 4.350 -0.023 0.000 0.228 413 E C 0.204 176.821 176.600 0.028 0.000 1.184 413 E CA 0.323 56.743 56.400 0.034 0.000 1.407 413 E CB -0.982 28.736 29.700 0.031 0.000 1.438 413 E HN 0.536 nan 8.360 nan 0.000 0.435 414 D N -0.029 120.385 120.400 0.025 0.000 2.751 414 D HA -0.204 4.422 4.640 -0.023 0.000 0.233 414 D C 1.120 177.430 176.300 0.017 0.000 1.149 414 D CA 1.297 55.305 54.000 0.013 0.000 0.682 414 D CB -0.587 40.215 40.800 0.004 0.000 1.068 414 D HN 0.405 nan 8.370 nan 0.000 0.429 415 Q N -0.287 119.535 119.800 0.036 0.000 2.356 415 Q HA 0.420 4.746 4.340 -0.023 0.000 0.205 415 Q C 1.286 177.309 176.000 0.038 0.000 0.901 415 Q CA 1.056 56.882 55.803 0.038 0.000 0.938 415 Q CB 0.845 29.614 28.738 0.052 0.000 1.081 415 Q HN 0.641 nan 8.270 nan 0.000 0.517 416 G N -0.679 108.143 108.800 0.037 0.000 2.422 416 G HA2 -0.149 3.797 3.960 -0.023 0.000 0.607 416 G HA3 -0.149 3.797 3.960 -0.023 0.000 0.607 416 G C -1.217 173.726 174.900 0.072 0.000 1.270 416 G CA -0.600 44.517 45.100 0.029 0.000 0.992 416 G HN -0.063 nan 8.290 nan 0.000 0.499 417 V N 1.432 121.391 119.914 0.075 0.000 2.461 417 V HA 0.531 4.637 4.120 -0.023 0.000 0.275 417 V C 0.598 176.785 176.094 0.154 0.000 1.047 417 V CA 0.326 62.721 62.300 0.160 0.000 0.955 417 V CB 0.989 32.920 31.823 0.179 0.000 0.988 417 V HN 0.720 nan 8.190 nan 0.000 0.471 418 K N 3.202 123.722 120.400 0.200 0.000 2.395 418 K HA 0.722 5.028 4.320 -0.023 0.000 0.247 418 K C -1.363 175.254 176.600 0.029 0.000 0.973 418 K CA -0.871 55.434 56.287 0.030 0.000 0.828 418 K CB 2.606 35.005 32.500 -0.168 0.000 1.272 418 K HN 0.364 nan 8.250 nan 0.000 0.439 419 V N 2.805 122.682 119.914 -0.061 0.000 2.407 419 V HA 0.388 4.494 4.120 -0.023 0.000 0.278 419 V C -0.772 175.374 176.094 0.087 0.000 1.037 419 V CA -0.439 61.909 62.300 0.080 0.000 0.900 419 V CB 0.106 31.951 31.823 0.038 0.000 0.983 419 V HN 0.508 nan 8.190 nan 0.000 0.459 420 F N 4.338 124.524 119.950 0.394 0.000 2.523 420 F HA 0.717 5.228 4.527 -0.027 0.000 0.329 420 F C -0.241 175.713 175.800 0.257 0.000 1.061 420 F CA -0.933 57.310 58.000 0.404 0.000 0.967 420 F CB 1.872 41.011 39.000 0.232 0.000 1.218 420 F HN 0.271 nan 8.300 nan 0.000 0.480 421 L N 3.168 124.538 121.223 0.245 0.000 2.343 421 L HA 0.577 4.903 4.340 -0.023 0.000 0.278 421 L C -1.091 175.833 176.870 0.090 0.000 0.996 421 L CA -0.309 54.431 54.840 -0.168 0.000 0.831 421 L CB 1.035 42.472 42.059 -1.036 0.000 1.232 421 L HN 0.417 nan 8.230 nan 0.000 0.413 422 I N 3.650 124.254 120.570 0.057 0.000 2.312 422 I HA 0.339 4.495 4.170 -0.023 0.000 0.290 422 I C 0.068 176.213 176.117 0.047 0.000 1.008 422 I CA -0.234 61.107 61.300 0.069 0.000 1.226 422 I CB 1.577 39.603 38.000 0.043 0.000 1.371 422 I HN 0.588 nan 8.210 nan 0.000 0.468 423 S N 5.443 121.200 115.700 0.095 0.000 2.437 423 S HA 0.890 5.345 4.470 -0.023 0.000 0.305 423 S C -0.439 174.189 174.600 0.047 0.000 1.109 423 S CA -0.211 58.035 58.200 0.077 0.000 1.099 423 S CB 0.997 64.311 63.200 0.191 0.000 1.004 423 S HN 0.767 nan 8.310 nan 0.000 0.475 424 A N 2.987 125.819 122.820 0.020 0.000 2.515 424 A HA 0.795 5.101 4.320 -0.023 0.000 0.299 424 A C -0.064 177.521 177.584 0.002 0.000 1.179 424 A CA -0.425 51.618 52.037 0.011 0.000 0.656 424 A CB 0.329 19.332 19.000 0.006 0.000 1.306 424 A HN 1.397 nan 8.150 nan 0.000 0.459 425 S N -0.038 115.662 115.700 -0.000 0.000 2.576 425 S HA 0.245 4.701 4.470 -0.023 0.000 0.272 425 S C 1.239 175.835 174.600 -0.008 0.000 1.352 425 S CA 0.627 58.825 58.200 -0.004 0.000 1.021 425 S CB 0.979 64.177 63.200 -0.003 0.000 0.887 425 S HN 1.706 nan 8.310 nan 0.000 0.542 426 S N 1.180 116.873 115.700 -0.011 0.000 2.370 426 S HA -0.187 4.269 4.470 -0.023 0.000 0.226 426 S C 1.850 176.443 174.600 -0.012 0.000 1.033 426 S CA 1.806 59.996 58.200 -0.016 0.000 1.011 426 S CB -0.662 62.528 63.200 -0.018 0.000 0.852 426 S HN 0.848 nan 8.310 nan 0.000 0.457 427 K N 0.293 120.689 120.400 -0.008 0.000 2.025 427 K HA -0.106 4.200 4.320 -0.023 0.000 0.207 427 K C 1.617 178.216 176.600 -0.002 0.000 1.049 427 K CA 1.817 58.101 56.287 -0.005 0.000 0.933 427 K CB -0.260 32.237 32.500 -0.005 0.000 0.714 427 K HN 0.260 nan 8.250 nan 0.000 0.438 428 D N 0.031 120.430 120.400 -0.002 0.000 2.117 428 D HA -0.123 4.503 4.640 -0.023 0.000 0.197 428 D C 1.807 178.111 176.300 0.007 0.000 0.987 428 D CA 1.514 55.514 54.000 0.000 0.000 0.829 428 D CB -0.521 40.278 40.800 -0.001 0.000 0.961 428 D HN 0.263 nan 8.370 nan 0.000 0.460 429 T N 0.007 114.565 114.554 0.006 0.000 2.684 429 T HA -0.129 4.206 4.350 -0.023 0.000 0.267 429 T C 1.989 176.712 174.700 0.038 0.000 1.036 429 T CA 1.627 63.736 62.100 0.015 0.000 1.148 429 T CB -0.739 68.124 68.868 -0.008 0.000 0.863 429 T HN 0.280 nan 8.240 nan 0.000 0.436 430 G N 0.848 109.660 108.800 0.020 0.000 2.421 430 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.216 430 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.216 430 G C 1.528 176.459 174.900 0.053 0.000 1.171 430 G CA 0.674 45.795 45.100 0.036 0.000 0.775 430 G HN 0.499 nan 8.290 nan 0.000 0.543 431 Q N -0.653 119.159 119.800 0.020 0.000 2.079 431 Q HA 0.010 4.336 4.340 -0.023 0.000 0.200 431 Q C 2.482 178.476 176.000 -0.010 0.000 0.974 431 Q CA 0.985 56.785 55.803 -0.005 0.000 0.840 431 Q CB -0.239 28.493 28.738 -0.011 0.000 0.898 431 Q HN 0.423 nan 8.270 nan 0.000 0.430 432 L N -0.249 120.983 121.223 0.014 0.000 2.056 432 L HA -0.189 4.137 4.340 -0.023 0.000 0.207 432 L C 2.197 179.078 176.870 0.020 0.000 1.078 432 L CA 1.725 56.571 54.840 0.009 0.000 0.749 432 L CB -0.693 41.378 42.059 0.021 0.000 0.901 432 L HN 0.191 nan 8.230 nan 0.000 0.433 433 Y N 0.252 120.526 120.300 -0.042 0.000 2.165 433 Y HA -0.231 4.305 4.550 -0.023 0.000 0.286 433 Y C 2.347 178.232 175.900 -0.025 0.000 1.155 433 Y CA 1.933 60.013 58.100 -0.034 0.000 1.164 433 Y CB -0.566 37.866 38.460 -0.045 0.000 0.978 433 Y HN 0.262 nan 8.280 nan 0.000 0.513 434 A N 0.461 123.235 122.820 -0.078 0.000 1.898 434 A HA -0.081 4.225 4.320 -0.023 0.000 0.216 434 A C 2.434 179.766 177.584 -0.419 0.000 1.181 434 A CA 1.825 53.690 52.037 -0.286 0.000 0.620 434 A CB -1.513 17.333 19.000 -0.255 0.000 0.819 434 A HN 0.608 nan 8.150 nan 0.000 0.442 435 A N -0.226 122.448 122.820 -0.243 0.000 1.902 435 A HA -0.053 4.253 4.320 -0.023 0.000 0.217 435 A C 2.196 179.705 177.584 -0.124 0.000 1.181 435 A CA 1.567 53.502 52.037 -0.169 0.000 0.623 435 A CB -0.602 18.339 19.000 -0.097 0.000 0.818 435 A HN 0.472 nan 8.150 nan 0.000 0.443 436 L N -1.791 119.352 121.223 -0.134 0.000 2.027 436 L HA -0.171 4.155 4.340 -0.023 0.000 0.206 436 L C 2.703 179.500 176.870 -0.121 0.000 1.074 436 L CA 1.643 56.412 54.840 -0.118 0.000 0.745 436 L CB -0.807 41.182 42.059 -0.117 0.000 0.898 436 L HN 0.631 nan 8.230 nan 0.000 0.433 437 H N -0.270 118.596 119.070 -0.341 0.000 2.319 437 H HA -0.206 4.336 4.556 -0.024 0.000 0.299 437 H C 2.233 177.537 175.328 -0.039 0.000 1.092 437 H CA 2.051 57.922 56.048 -0.294 0.000 1.302 437 H CB 0.044 29.487 29.762 -0.532 0.000 1.373 437 H HN 0.483 nan 8.280 nan 0.000 0.497 438 H N -0.079 118.832 119.070 -0.265 0.000 2.387 438 H HA -0.068 4.474 4.556 -0.024 0.000 0.299 438 H C 2.596 177.810 175.328 -0.189 0.000 1.090 438 H CA 0.597 56.494 56.048 -0.251 0.000 1.332 438 H CB 0.243 29.924 29.762 -0.136 0.000 1.386 438 H HN 0.328 nan 8.280 nan 0.000 0.516 439 R N 0.397 120.889 120.500 -0.013 0.000 2.092 439 R HA -0.071 4.255 4.340 -0.023 0.000 0.231 439 R C 2.356 178.616 176.300 -0.067 0.000 1.119 439 R CA 0.928 57.005 56.100 -0.037 0.000 0.970 439 R CB -0.032 30.248 30.300 -0.032 0.000 0.864 439 R HN 0.284 nan 8.270 nan 0.000 0.440 440 I N 0.696 121.206 120.570 -0.100 0.000 2.226 440 I HA -0.293 3.863 4.170 -0.023 0.000 0.245 440 I C 2.105 178.152 176.117 -0.117 0.000 1.100 440 I CA 1.257 62.490 61.300 -0.111 0.000 1.374 440 I CB -0.201 37.727 38.000 -0.119 0.000 1.057 440 I HN 0.159 nan 8.210 nan 0.000 0.413 441 L N 0.413 121.525 121.223 -0.184 0.000 2.046 441 L HA -0.213 4.113 4.340 -0.023 0.000 0.208 441 L C 2.844 179.643 176.870 -0.118 0.000 1.077 441 L CA 1.395 56.125 54.840 -0.184 0.000 0.747 441 L CB -0.783 41.094 42.059 -0.304 0.000 0.896 441 L HN 0.260 nan 8.230 nan 0.000 0.432 442 A N 0.038 122.796 122.820 -0.103 0.000 1.933 442 A HA -0.146 4.160 4.320 -0.023 0.000 0.218 442 A C 2.243 179.804 177.584 -0.039 0.000 1.175 442 A CA 1.244 53.242 52.037 -0.065 0.000 0.628 442 A CB -0.588 18.383 19.000 -0.049 0.000 0.814 442 A HN 0.362 nan 8.150 nan 0.000 0.444 443 L N -1.217 119.987 121.223 -0.032 0.000 2.141 443 L HA -0.151 4.175 4.340 -0.023 0.000 0.209 443 L C 2.736 179.606 176.870 -0.000 0.000 1.094 443 L CA 1.202 56.039 54.840 -0.005 0.000 0.763 443 L CB -0.368 41.697 42.059 0.009 0.000 0.908 443 L HN 0.340 nan 8.230 nan 0.000 0.437 444 R N -0.353 120.137 120.500 -0.018 0.000 2.189 444 R HA -0.095 4.231 4.340 -0.023 0.000 0.223 444 R C 2.358 178.651 176.300 -0.011 0.000 1.092 444 R CA 1.294 57.388 56.100 -0.010 0.000 0.989 444 R CB -0.205 30.081 30.300 -0.023 0.000 0.876 444 R HN 0.400 nan 8.270 nan 0.000 0.457 445 S N 0.280 115.968 115.700 -0.021 0.000 2.603 445 S HA 0.020 4.476 4.470 -0.023 0.000 0.220 445 S C 1.049 175.644 174.600 -0.008 0.000 0.967 445 S CA 0.031 58.220 58.200 -0.019 0.000 0.920 445 S CB 0.142 63.324 63.200 -0.029 0.000 0.773 445 S HN 0.170 nan 8.310 nan 0.000 0.529 446 R N 2.150 122.650 120.500 -0.001 0.000 4.609 446 R HA 0.228 4.554 4.340 -0.023 0.000 0.235 446 R C -0.257 176.049 176.300 0.010 0.000 1.836 446 R CA -0.114 55.990 56.100 0.006 0.000 1.564 446 R CB 0.018 30.325 30.300 0.012 0.000 1.382 446 R HN 0.477 nan 8.270 nan 0.000 0.776 447 V N -2.575 117.343 119.914 0.006 0.000 2.398 447 V HA 0.686 4.792 4.120 -0.023 0.000 0.286 447 V C 0.231 176.328 176.094 0.005 0.000 1.026 447 V CA -0.826 61.479 62.300 0.008 0.000 0.868 447 V CB 1.303 33.131 31.823 0.008 0.000 0.982 447 V HN 0.325 nan 8.190 nan 0.000 0.443 448 E N 0.000 120.204 120.200 0.006 0.000 2.725 448 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 448 E CA 0.000 56.403 56.400 0.004 0.000 0.976 448 E CB 0.000 29.703 29.700 0.004 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440