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 2xqn_1_T DATA FIRST_RESID 297 DATA SEQUENCE EKPRCAGCDE LIFSNEYTQA ENQNWHLKHF CCFDCDSILA GEIYVMVNDK DATA SEQUENCE PVCKPCYVKN HAVVCQGCHN AIDPEVQRVT YNNFSWHAST ECFLCSCCSK DATA SEQUENCE CLIGQKFMPV EGMVFCSVEC KKRMS 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 297 E HA 0.000 nan 4.350 nan 0.000 0.291 297 E C 0.000 176.533 176.600 -0.111 0.000 1.382 297 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 297 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 298 K N 3.160 123.465 120.400 -0.158 0.000 2.205 298 K HA 0.561 4.882 4.320 0.001 0.000 0.279 298 K C -2.180 174.223 176.600 -0.328 0.000 1.027 298 K CA -1.924 54.194 56.287 -0.281 0.000 0.932 298 K CB 1.591 33.837 32.500 -0.424 0.000 1.032 298 K HN 0.537 nan 8.250 nan 0.000 0.466 299 P HA 0.182 nan 4.420 nan 0.000 0.275 299 P C -0.415 176.618 177.300 -0.445 0.000 1.227 299 P CA -0.340 62.502 63.100 -0.430 0.000 0.781 299 P CB 0.800 32.123 31.700 -0.627 0.000 0.906 300 R N 2.060 122.353 120.500 -0.345 0.000 2.404 300 R HA 0.384 4.725 4.340 0.001 0.000 0.291 300 R C -0.656 175.436 176.300 -0.346 0.000 1.025 300 R CA -0.601 55.315 56.100 -0.307 0.000 0.991 300 R CB 0.444 30.612 30.300 -0.219 0.000 1.053 300 R HN 0.618 nan 8.270 nan 0.000 0.479 301 C N 4.329 123.450 119.300 -0.299 0.000 2.325 301 C HA 0.517 4.977 4.460 0.001 0.000 0.347 301 C C 1.522 176.341 174.990 -0.285 0.000 1.263 301 C CA -0.192 58.653 59.018 -0.289 0.000 1.806 301 C CB -0.223 27.418 27.740 -0.165 0.000 2.405 301 C HN 0.952 nan 8.230 nan 0.000 0.537 302 A N 4.667 127.109 122.820 -0.630 0.000 2.119 302 A HA 0.212 4.533 4.320 0.001 0.000 0.217 302 A C 1.853 179.246 177.584 -0.318 0.000 1.153 302 A CA 1.547 53.185 52.037 -0.665 0.000 0.692 302 A CB -0.552 17.773 19.000 -1.126 0.000 0.799 302 A HN 1.194 nan 8.150 nan 0.000 0.458 303 G N -0.365 108.447 108.800 0.020 0.000 2.572 303 G HA2 -0.147 3.814 3.960 0.001 0.000 0.214 303 G HA3 -0.147 3.814 3.960 0.001 0.000 0.214 303 G C 1.622 176.599 174.900 0.128 0.000 1.246 303 G CA 1.086 46.400 45.100 0.356 0.000 0.835 303 G HN 0.948 nan 8.290 nan 0.000 0.551 304 C N -0.354 119.023 119.300 0.128 0.000 2.576 304 C HA 0.273 4.734 4.460 0.001 0.000 0.267 304 C C 1.110 176.144 174.990 0.073 0.000 1.364 304 C CA -0.173 58.873 59.018 0.047 0.000 1.723 304 C CB -0.799 27.000 27.740 0.098 0.000 1.778 304 C HN 0.557 nan 8.230 nan 0.000 0.572 305 D N 0.814 121.241 120.400 0.044 0.000 2.811 305 D HA -0.132 4.509 4.640 0.001 0.000 0.231 305 D C -0.029 176.287 176.300 0.027 0.000 1.157 305 D CA 1.381 55.384 54.000 0.005 0.000 0.716 305 D CB -0.881 39.918 40.800 -0.002 0.000 1.077 305 D HN 0.800 nan 8.370 nan 0.000 0.428 306 E N -0.780 119.462 120.200 0.070 0.000 2.423 306 E HA 0.473 4.824 4.350 0.001 0.000 0.269 306 E C 0.462 177.071 176.600 0.015 0.000 0.948 306 E CA -0.953 55.501 56.400 0.090 0.000 0.802 306 E CB 0.784 30.596 29.700 0.187 0.000 1.339 306 E HN 0.092 nan 8.360 nan 0.000 0.445 307 L N 1.045 122.248 121.223 -0.034 0.000 2.418 307 L HA 0.341 4.682 4.340 0.001 0.000 0.265 307 L C 0.267 176.878 176.870 -0.430 0.000 1.143 307 L CA -0.630 54.012 54.840 -0.330 0.000 0.809 307 L CB 0.233 41.979 42.059 -0.522 0.000 1.124 307 L HN 0.335 nan 8.230 nan 0.000 0.456 308 I N 1.547 121.730 120.570 -0.646 0.000 2.325 308 I HA 0.054 4.224 4.170 0.001 0.000 0.291 308 I C 0.189 175.943 176.117 -0.605 0.000 1.019 308 I CA 0.433 61.384 61.300 -0.581 0.000 1.302 308 I CB 0.803 38.384 38.000 -0.699 0.000 1.401 308 I HN 0.423 nan 8.210 nan 0.000 0.485 309 F N 2.506 122.474 119.950 0.030 0.000 2.678 309 F HA 0.143 4.671 4.527 0.001 0.000 0.291 309 F C 1.791 177.615 175.800 0.039 0.000 1.123 309 F CA 0.063 58.076 58.000 0.022 0.000 1.395 309 F CB -0.106 38.916 39.000 0.037 0.000 1.121 309 F HN 0.400 nan 8.300 nan 0.000 0.592 310 S N 1.492 117.315 115.700 0.206 0.000 2.560 310 S HA -0.086 4.385 4.470 0.001 0.000 0.276 310 S C 1.171 175.852 174.600 0.136 0.000 1.350 310 S CA -0.074 58.224 58.200 0.163 0.000 1.024 310 S CB 0.237 63.543 63.200 0.177 0.000 0.864 310 S HN 0.458 nan 8.310 nan 0.000 0.536 311 N N 1.890 120.669 118.700 0.132 0.000 2.268 311 N HA 0.163 4.904 4.740 0.001 0.000 0.204 311 N C -0.486 175.121 175.510 0.163 0.000 1.124 311 N CA -0.026 53.106 53.050 0.136 0.000 0.838 311 N CB 0.030 38.572 38.487 0.092 0.000 0.994 311 N HN 0.598 nan 8.380 nan 0.000 0.489 312 E N -0.181 120.128 120.200 0.181 0.000 2.293 312 E HA 0.440 4.791 4.350 0.001 0.000 0.270 312 E C -1.386 175.351 176.600 0.229 0.000 0.879 312 E CA -0.929 55.543 56.400 0.120 0.000 0.756 312 E CB 2.016 31.750 29.700 0.056 0.000 1.208 312 E HN 0.281 nan 8.360 nan 0.000 0.428 313 Y N -1.769 118.535 120.300 0.006 0.000 2.788 313 Y HA 0.573 5.124 4.550 0.001 0.000 0.335 313 Y C -0.994 174.923 175.900 0.028 0.000 1.287 313 Y CA -1.183 56.921 58.100 0.008 0.000 1.068 313 Y CB 0.864 39.291 38.460 -0.055 0.000 1.340 313 Y HN 0.353 nan 8.280 nan 0.000 0.449 314 T N -0.364 114.276 114.554 0.144 0.000 2.856 314 T HA 0.568 4.919 4.350 0.001 0.000 0.283 314 T C -1.181 173.621 174.700 0.171 0.000 1.008 314 T CA -0.761 61.365 62.100 0.044 0.000 0.997 314 T CB 1.632 70.529 68.868 0.048 0.000 0.992 314 T HN 0.712 nan 8.240 nan 0.000 0.454 315 Q N 1.486 121.304 119.800 0.030 0.000 2.314 315 Q HA 0.673 5.014 4.340 0.001 0.000 0.259 315 Q C -0.754 175.250 176.000 0.006 0.000 0.951 315 Q CA -0.910 54.938 55.803 0.075 0.000 0.909 315 Q CB 1.824 30.582 28.738 0.033 0.000 1.236 315 Q HN 0.988 nan 8.270 nan 0.000 0.444 316 A N 2.227 125.057 122.820 0.017 0.000 2.574 316 A HA 0.479 4.800 4.320 0.001 0.000 0.297 316 A C -0.496 177.142 177.584 0.090 0.000 1.062 316 A CA -0.606 51.359 52.037 -0.120 0.000 0.686 316 A CB 1.138 19.570 19.000 -0.946 0.000 1.285 316 A HN 0.686 nan 8.150 nan 0.000 0.403 317 E N 1.270 121.566 120.200 0.159 0.000 2.883 317 E HA -0.229 4.122 4.350 0.001 0.000 0.271 317 E C 0.122 176.805 176.600 0.140 0.000 1.049 317 E CA 1.285 57.809 56.400 0.205 0.000 0.817 317 E CB -1.607 28.277 29.700 0.306 0.000 1.407 317 E HN 0.963 nan 8.360 nan 0.000 0.434 318 N N -0.498 118.255 118.700 0.087 0.000 2.926 318 N HA -0.177 4.564 4.740 0.001 0.000 0.249 318 N C -0.330 175.163 175.510 -0.027 0.000 1.100 318 N CA 1.443 54.511 53.050 0.030 0.000 0.777 318 N CB -0.444 38.059 38.487 0.025 0.000 1.112 318 N HN 0.506 nan 8.380 nan 0.000 0.552 319 Q N -0.726 119.048 119.800 -0.044 0.000 2.590 319 Q HA 0.448 4.789 4.340 0.001 0.000 0.295 319 Q C -1.220 174.583 176.000 -0.329 0.000 0.973 319 Q CA -0.769 54.880 55.803 -0.256 0.000 0.768 319 Q CB 1.277 29.745 28.738 -0.449 0.000 1.479 319 Q HN 0.095 nan 8.270 nan 0.000 0.419 320 N N -0.066 118.302 118.700 -0.553 0.000 2.404 320 N HA 0.611 5.352 4.740 0.001 0.000 0.297 320 N C -1.487 173.650 175.510 -0.622 0.000 1.163 320 N CA -0.185 52.663 53.050 -0.336 0.000 0.864 320 N CB 1.254 39.583 38.487 -0.264 0.000 1.247 320 N HN 0.377 nan 8.380 nan 0.000 0.510 321 W N -0.826 120.465 121.300 -0.015 0.000 3.296 321 W HA 0.275 4.936 4.660 0.003 0.000 0.314 321 W C -0.253 176.267 176.519 0.001 0.000 1.238 321 W CA -0.665 56.685 57.345 0.008 0.000 1.193 321 W CB 0.135 29.631 29.460 0.061 0.000 1.383 321 W HN 0.429 nan 8.180 nan 0.000 0.545 322 H N 1.969 121.186 119.070 0.245 0.000 3.016 322 H HA -0.026 4.531 4.556 0.001 0.000 0.345 322 H C 1.390 176.784 175.328 0.110 0.000 1.066 322 H CA 0.673 56.761 56.048 0.067 0.000 1.390 322 H CB 0.895 30.499 29.762 -0.262 0.000 1.344 322 H HN 0.463 nan 8.280 nan 0.000 0.605 323 L N 1.948 123.291 121.223 0.199 0.000 2.051 323 L HA -0.264 4.077 4.340 0.001 0.000 0.214 323 L C 1.804 178.737 176.870 0.104 0.000 1.076 323 L CA 1.725 56.646 54.840 0.136 0.000 0.758 323 L CB -0.294 41.818 42.059 0.088 0.000 0.890 323 L HN 0.633 nan 8.230 nan 0.000 0.433 324 K N -1.295 119.122 120.400 0.028 0.000 2.444 324 K HA 0.025 4.346 4.320 0.001 0.000 0.193 324 K C 0.599 177.267 176.600 0.114 0.000 1.024 324 K CA 0.295 56.590 56.287 0.013 0.000 1.077 324 K CB 0.044 32.525 32.500 -0.032 0.000 0.833 324 K HN 0.515 nan 8.250 nan 0.000 0.517 325 H N -0.985 118.220 119.070 0.225 0.000 2.486 325 H HA 0.139 4.695 4.556 0.001 0.000 0.284 325 H C -1.042 174.417 175.328 0.218 0.000 1.103 325 H CA -0.514 55.682 56.048 0.246 0.000 1.089 325 H CB 0.283 30.273 29.762 0.380 0.000 1.603 325 H HN -0.032 nan 8.280 nan 0.000 0.557 326 F N 1.820 121.742 119.950 -0.047 0.000 2.646 326 F HA 0.394 4.922 4.527 0.002 0.000 0.364 326 F C -1.127 174.510 175.800 -0.272 0.000 1.137 326 F CA -0.974 56.782 58.000 -0.408 0.000 1.085 326 F CB 0.457 39.001 39.000 -0.760 0.000 1.331 326 F HN 0.075 nan 8.300 nan 0.000 0.472 327 C N 2.754 121.761 119.300 -0.489 0.000 2.898 327 C HA 0.425 4.886 4.460 0.001 0.000 0.304 327 C C -0.077 174.707 174.990 -0.344 0.000 1.237 327 C CA -1.447 57.388 59.018 -0.305 0.000 1.529 327 C CB 1.221 28.871 27.740 -0.149 0.000 2.021 327 C HN 0.906 nan 8.230 nan 0.000 0.474 328 C N 2.224 121.393 119.300 -0.219 0.000 2.590 328 C HA 0.099 4.560 4.460 0.001 0.000 0.411 328 C C 1.603 176.539 174.990 -0.090 0.000 1.420 328 C CA 0.187 59.124 59.018 -0.136 0.000 1.643 328 C CB -1.477 26.230 27.740 -0.055 0.000 2.528 328 C HN 0.933 nan 8.230 nan 0.000 0.606 329 F N 3.181 123.030 119.950 -0.169 0.000 2.333 329 F HA -0.018 4.509 4.527 0.000 0.000 0.300 329 F C 1.595 177.363 175.800 -0.052 0.000 1.083 329 F CA 2.087 60.019 58.000 -0.113 0.000 1.395 329 F CB 0.080 39.014 39.000 -0.110 0.000 1.056 329 F HN 0.692 nan 8.300 nan 0.000 0.529 330 D N -1.432 119.034 120.400 0.111 0.000 2.338 330 D HA -0.017 4.624 4.640 0.001 0.000 0.224 330 D C 2.067 178.365 176.300 -0.003 0.000 0.967 330 D CA 1.450 55.509 54.000 0.099 0.000 0.896 330 D CB -0.394 40.508 40.800 0.169 0.000 1.028 330 D HN 0.396 nan 8.370 nan 0.000 0.493 331 C N -0.927 118.364 119.300 -0.016 0.000 3.336 331 C HA 0.331 4.792 4.460 0.001 0.000 0.291 331 C C 0.192 175.149 174.990 -0.056 0.000 1.363 331 C CA -0.476 58.525 59.018 -0.028 0.000 1.737 331 C CB 0.171 27.908 27.740 -0.004 0.000 2.274 331 C HN 0.133 nan 8.230 nan 0.000 0.663 332 D N 1.858 122.205 120.400 -0.088 0.000 3.079 332 D HA -0.157 4.484 4.640 0.001 0.000 0.214 332 D C 0.440 176.697 176.300 -0.071 0.000 1.145 332 D CA 1.660 55.599 54.000 -0.101 0.000 0.958 332 D CB -1.705 39.037 40.800 -0.098 0.000 1.117 332 D HN 0.830 nan 8.370 nan 0.000 0.416 333 S N -0.069 115.599 115.700 -0.054 0.000 2.579 333 S HA 0.367 4.838 4.470 0.001 0.000 0.275 333 S C 0.458 175.026 174.600 -0.053 0.000 1.345 333 S CA -0.731 57.446 58.200 -0.039 0.000 1.031 333 S CB 1.464 64.653 63.200 -0.018 0.000 0.892 333 S HN 0.142 nan 8.310 nan 0.000 0.529 334 I N 2.207 122.760 120.570 -0.029 0.000 2.505 334 I HA 0.085 4.255 4.170 0.001 0.000 0.287 334 I C 1.102 177.212 176.117 -0.011 0.000 1.104 334 I CA 0.052 61.341 61.300 -0.018 0.000 1.387 334 I CB 0.118 38.121 38.000 0.005 0.000 1.404 334 I HN 0.707 nan 8.210 nan 0.000 0.528 335 L N 6.395 127.602 121.223 -0.027 0.000 2.376 335 L HA 0.071 4.412 4.340 0.001 0.000 0.219 335 L C 1.447 178.362 176.870 0.074 0.000 1.133 335 L CA 0.002 54.847 54.840 0.008 0.000 0.816 335 L CB -0.462 41.540 42.059 -0.094 0.000 0.933 335 L HN 0.742 nan 8.230 nan 0.000 0.449 336 A N 0.487 123.347 122.820 0.067 0.000 2.580 336 A HA 0.277 4.598 4.320 0.001 0.000 0.244 336 A C 1.479 179.088 177.584 0.043 0.000 1.045 336 A CA 0.903 52.971 52.037 0.052 0.000 0.761 336 A CB -0.456 18.564 19.000 0.033 0.000 0.962 336 A HN 0.621 nan 8.150 nan 0.000 0.512 337 G N 1.476 110.302 108.800 0.043 0.000 2.241 337 G HA2 -0.179 3.782 3.960 0.001 0.000 0.244 337 G HA3 -0.179 3.782 3.960 0.001 0.000 0.244 337 G C 0.098 175.030 174.900 0.054 0.000 0.998 337 G CA 0.484 45.604 45.100 0.034 0.000 0.621 337 G HN 0.823 nan 8.290 nan 0.000 0.519 338 E N 0.254 120.505 120.200 0.085 0.000 2.235 338 E HA 0.593 4.943 4.350 0.001 0.000 0.265 338 E C 0.586 177.268 176.600 0.137 0.000 0.940 338 E CA -0.939 55.515 56.400 0.089 0.000 0.819 338 E CB 1.231 30.980 29.700 0.080 0.000 1.206 338 E HN 0.197 nan 8.360 nan 0.000 0.409 339 I N 2.518 123.139 120.570 0.085 0.000 2.588 339 I HA 0.073 4.244 4.170 0.001 0.000 0.283 339 I C 0.176 176.363 176.117 0.117 0.000 1.119 339 I CA 0.121 61.450 61.300 0.049 0.000 1.419 339 I CB -0.642 37.344 38.000 -0.022 0.000 1.394 339 I HN 0.488 nan 8.210 nan 0.000 0.562 340 Y N 4.407 124.696 120.300 -0.018 0.000 2.677 340 Y HA 0.831 5.381 4.550 0.001 0.000 0.334 340 Y C -1.305 174.545 175.900 -0.084 0.000 1.154 340 Y CA -1.178 56.898 58.100 -0.039 0.000 1.070 340 Y CB 1.189 39.640 38.460 -0.016 0.000 1.294 340 Y HN 0.146 nan 8.280 nan 0.000 0.475 341 V N 2.529 122.431 119.914 -0.020 0.000 2.888 341 V HA 0.349 4.470 4.120 0.001 0.000 0.309 341 V C -0.707 175.425 176.094 0.063 0.000 1.114 341 V CA -1.065 61.123 62.300 -0.188 0.000 0.940 341 V CB 2.003 33.553 31.823 -0.455 0.000 1.021 341 V HN 0.761 nan 8.190 nan 0.000 0.426 342 M N 4.607 124.235 119.600 0.045 0.000 2.135 342 M HA 0.401 4.882 4.480 0.001 0.000 0.345 342 M C -0.483 175.817 176.300 -0.001 0.000 1.340 342 M CA -0.122 55.221 55.300 0.073 0.000 1.162 342 M CB 0.759 33.424 32.600 0.109 0.000 1.570 342 M HN 0.629 nan 8.290 nan 0.000 0.454 343 V N 4.491 124.372 119.914 -0.055 0.000 2.448 343 V HA 0.491 4.612 4.120 0.001 0.000 0.295 343 V C 0.293 176.307 176.094 -0.133 0.000 1.025 343 V CA -0.521 61.725 62.300 -0.090 0.000 0.859 343 V CB 1.241 32.951 31.823 -0.189 0.000 0.988 343 V HN 1.015 nan 8.190 nan 0.000 0.431 344 N N 4.178 122.828 118.700 -0.082 0.000 2.716 344 N HA -0.229 4.512 4.740 0.001 0.000 0.250 344 N C 0.012 175.458 175.510 -0.106 0.000 1.033 344 N CA 0.933 53.928 53.050 -0.092 0.000 0.727 344 N CB -1.085 37.330 38.487 -0.121 0.000 0.950 344 N HN 1.122 nan 8.380 nan 0.000 0.541 345 D N -3.700 116.664 120.400 -0.059 0.000 3.077 345 D HA -0.193 4.448 4.640 0.001 0.000 0.217 345 D C -0.752 175.519 176.300 -0.049 0.000 1.162 345 D CA 1.544 55.530 54.000 -0.023 0.000 0.943 345 D CB -0.756 40.042 40.800 -0.004 0.000 1.122 345 D HN 0.321 nan 8.370 nan 0.000 0.413 346 K N 0.007 120.330 120.400 -0.127 0.000 2.270 346 K HA 0.601 4.922 4.320 0.001 0.000 0.255 346 K C -2.618 173.899 176.600 -0.137 0.000 0.936 346 K CA -1.592 54.600 56.287 -0.158 0.000 0.809 346 K CB 2.115 34.403 32.500 -0.353 0.000 1.131 346 K HN -0.008 nan 8.250 nan 0.000 0.427 347 P HA 0.356 nan 4.420 nan 0.000 0.281 347 P C -0.733 176.474 177.300 -0.156 0.000 1.252 347 P CA -0.344 62.610 63.100 -0.243 0.000 0.778 347 P CB 0.926 32.104 31.700 -0.869 0.000 0.895 348 V N 3.606 123.507 119.914 -0.021 0.000 2.864 348 V HA 0.305 4.426 4.120 0.001 0.000 0.314 348 V C 0.989 177.130 176.094 0.078 0.000 1.073 348 V CA -0.561 61.750 62.300 0.019 0.000 0.956 348 V CB 2.057 33.891 31.823 0.018 0.000 1.023 348 V HN 0.871 nan 8.190 nan 0.000 0.435 349 C N 2.693 122.037 119.300 0.072 0.000 2.553 349 C HA 0.468 4.929 4.460 0.001 0.000 0.345 349 C C 2.006 177.065 174.990 0.116 0.000 1.369 349 C CA -0.276 58.795 59.018 0.089 0.000 2.447 349 C CB 0.316 28.089 27.740 0.054 0.000 2.358 349 C HN 1.013 nan 8.230 nan 0.000 0.676 350 K N 1.315 121.770 120.400 0.092 0.000 2.002 350 K HA -0.002 4.319 4.320 0.001 0.000 0.209 350 K C -0.730 175.953 176.600 0.139 0.000 1.048 350 K CA 2.363 58.707 56.287 0.095 0.000 0.930 350 K CB -1.578 30.952 32.500 0.049 0.000 0.714 350 K HN 0.617 nan 8.250 nan 0.000 0.438 351 P HA -0.028 nan 4.420 nan 0.000 0.219 351 P C 0.894 178.255 177.300 0.102 0.000 1.150 351 P CA 1.013 64.165 63.100 0.088 0.000 0.814 351 P CB -0.039 31.695 31.700 0.057 0.000 0.787 352 C N -2.366 117.006 119.300 0.120 0.000 2.440 352 C HA -0.137 4.324 4.460 0.001 0.000 0.278 352 C C 2.552 177.669 174.990 0.212 0.000 1.295 352 C CA 0.336 59.440 59.018 0.143 0.000 1.738 352 C CB -1.876 25.955 27.740 0.152 0.000 1.987 352 C HN 0.222 nan 8.230 nan 0.000 0.492 353 Y N 1.582 121.953 120.300 0.118 0.000 2.070 353 Y HA -0.222 4.330 4.550 0.003 0.000 0.280 353 Y C 2.487 178.444 175.900 0.096 0.000 1.148 353 Y CA 2.011 60.192 58.100 0.136 0.000 1.125 353 Y CB -0.706 37.787 38.460 0.055 0.000 0.975 353 Y HN 0.072 nan 8.280 nan 0.000 0.492 354 V N 0.337 120.356 119.914 0.175 0.000 2.278 354 V HA -0.376 3.745 4.120 0.001 0.000 0.251 354 V C 2.541 178.607 176.094 -0.048 0.000 1.062 354 V CA 2.581 64.914 62.300 0.056 0.000 1.038 354 V CB -0.991 30.893 31.823 0.102 0.000 0.646 354 V HN 0.404 nan 8.190 nan 0.000 0.447 355 K N 0.053 120.442 120.400 -0.018 0.000 2.155 355 K HA -0.032 4.289 4.320 0.001 0.000 0.203 355 K C 1.279 177.810 176.600 -0.115 0.000 1.052 355 K CA 1.517 57.776 56.287 -0.046 0.000 0.948 355 K CB -0.290 32.204 32.500 -0.010 0.000 0.728 355 K HN 0.887 nan 8.250 nan 0.000 0.448 356 N N -1.689 116.906 118.700 -0.174 0.000 2.082 356 N HA 0.074 4.815 4.740 0.001 0.000 0.228 356 N C -0.097 175.014 175.510 -0.666 0.000 1.341 356 N CA -0.227 52.605 53.050 -0.365 0.000 0.873 356 N CB 0.546 38.800 38.487 -0.389 0.000 1.137 356 N HN 0.367 nan 8.380 nan 0.000 0.505 357 H N 0.540 119.392 119.070 -0.364 0.000 2.567 357 H HA 0.511 5.069 4.556 0.003 0.000 0.267 357 H C 1.186 176.086 175.328 -0.714 0.000 1.148 357 H CA 0.429 56.185 56.048 -0.486 0.000 1.031 357 H CB 1.294 30.817 29.762 -0.397 0.000 1.691 357 H HN 0.279 nan 8.280 nan 0.000 0.588 358 A N 0.479 123.003 122.820 -0.493 0.000 5.255 358 A HA -0.315 4.006 4.320 0.001 0.000 0.295 358 A C 0.704 178.120 177.584 -0.281 0.000 2.040 358 A CA 0.681 52.532 52.037 -0.311 0.000 0.716 358 A CB -1.797 17.080 19.000 -0.205 0.000 1.229 358 A HN 0.428 nan 8.150 nan 0.000 0.358 359 V N -1.524 118.301 119.914 -0.148 0.000 5.008 359 V HA -0.089 4.032 4.120 0.001 0.000 0.396 359 V C 0.221 176.244 176.094 -0.119 0.000 0.688 359 V CA 0.829 63.081 62.300 -0.080 0.000 1.527 359 V CB -1.748 30.080 31.823 0.008 0.000 1.817 359 V HN 1.699 nan 8.190 nan 0.000 0.473 360 V N 5.591 125.413 119.914 -0.152 0.000 2.398 360 V HA 0.303 4.424 4.120 0.001 0.000 0.286 360 V C 0.673 176.660 176.094 -0.178 0.000 1.026 360 V CA -0.152 62.036 62.300 -0.187 0.000 0.868 360 V CB 1.705 33.373 31.823 -0.257 0.000 0.982 360 V HN 1.085 nan 8.190 nan 0.000 0.443 361 C N 5.409 124.605 119.300 -0.174 0.000 2.648 361 C HA 0.101 4.562 4.460 0.001 0.000 0.406 361 C C 2.045 176.965 174.990 -0.117 0.000 1.406 361 C CA -0.143 58.769 59.018 -0.177 0.000 1.610 361 C CB -0.165 27.521 27.740 -0.091 0.000 2.451 361 C HN 1.054 nan 8.230 nan 0.000 0.608 362 Q N 4.878 124.489 119.800 -0.315 0.000 2.242 362 Q HA -0.073 4.267 4.340 0.001 0.000 0.211 362 Q C 1.870 177.872 176.000 0.003 0.000 0.992 362 Q CA 2.772 58.419 55.803 -0.261 0.000 0.889 362 Q CB -0.371 27.943 28.738 -0.707 0.000 0.913 362 Q HN 1.001 nan 8.270 nan 0.000 0.422 363 G N -0.982 107.917 108.800 0.166 0.000 2.439 363 G HA2 -0.172 3.789 3.960 0.001 0.000 0.212 363 G HA3 -0.172 3.789 3.960 0.001 0.000 0.212 363 G C 1.478 176.511 174.900 0.222 0.000 1.199 363 G CA 0.685 45.984 45.100 0.332 0.000 0.807 363 G HN 0.627 nan 8.290 nan 0.000 0.537 364 C N -2.442 116.999 119.300 0.236 0.000 2.926 364 C HA 0.452 4.912 4.460 0.001 0.000 0.272 364 C C 1.311 176.433 174.990 0.220 0.000 1.249 364 C CA 0.007 59.143 59.018 0.197 0.000 1.691 364 C CB -1.037 26.812 27.740 0.182 0.000 1.983 364 C HN 0.654 nan 8.230 nan 0.000 0.615 365 H N 1.400 120.517 119.070 0.079 0.000 2.958 365 H HA -0.134 4.421 4.556 -0.002 0.000 0.274 365 H C -0.428 174.933 175.328 0.055 0.000 1.184 365 H CA 1.190 57.265 56.048 0.045 0.000 1.143 365 H CB -1.973 27.808 29.762 0.031 0.000 1.297 365 H HN 0.705 nan 8.280 nan 0.000 0.356 366 N N -0.288 118.439 118.700 0.045 0.000 2.404 366 N HA 0.627 5.368 4.740 0.001 0.000 0.297 366 N C 0.053 175.584 175.510 0.036 0.000 1.163 366 N CA -0.022 53.050 53.050 0.036 0.000 0.864 366 N CB 1.383 39.941 38.487 0.119 0.000 1.247 366 N HN 0.358 nan 8.380 nan 0.000 0.510 367 A N 1.016 123.838 122.820 0.002 0.000 2.483 367 A HA 0.236 4.557 4.320 0.001 0.000 0.238 367 A C 0.366 177.986 177.584 0.059 0.000 1.070 367 A CA 0.056 52.085 52.037 -0.014 0.000 0.770 367 A CB -0.287 18.706 19.000 -0.012 0.000 1.008 367 A HN 0.617 nan 8.150 nan 0.000 0.497 368 I N 2.493 123.032 120.570 -0.053 0.000 2.297 368 I HA 0.081 4.252 4.170 0.001 0.000 0.291 368 I C 0.268 176.433 176.117 0.079 0.000 1.033 368 I CA -0.555 60.696 61.300 -0.081 0.000 1.253 368 I CB 0.887 38.736 38.000 -0.251 0.000 1.396 368 I HN 0.667 nan 8.210 nan 0.000 0.476 369 D N 10.229 130.705 120.400 0.128 0.000 2.662 369 D HA -0.059 4.581 4.640 0.001 0.000 0.233 369 D C -1.249 175.077 176.300 0.043 0.000 1.129 369 D CA -0.895 53.168 54.000 0.105 0.000 0.851 369 D CB 1.288 42.140 40.800 0.087 0.000 1.152 369 D HN 0.337 nan 8.370 nan 0.000 0.507 370 P HA -0.121 nan 4.420 nan 0.000 0.228 370 P C 0.625 177.834 177.300 -0.152 0.000 1.151 370 P CA 0.976 63.964 63.100 -0.187 0.000 0.770 370 P CB 0.316 31.668 31.700 -0.579 0.000 0.786 371 E N 0.043 120.190 120.200 -0.089 0.000 2.170 371 E HA 0.011 4.362 4.350 0.001 0.000 0.191 371 E C 1.116 177.691 176.600 -0.043 0.000 0.981 371 E CA 0.323 56.679 56.400 -0.073 0.000 0.830 371 E CB -0.110 29.560 29.700 -0.051 0.000 0.775 371 E HN 0.215 nan 8.360 nan 0.000 0.470 372 V N -0.058 119.848 119.914 -0.013 0.000 2.953 372 V HA 0.155 4.276 4.120 0.001 0.000 0.304 372 V C 0.018 176.112 176.094 -0.001 0.000 1.073 372 V CA -0.970 61.334 62.300 0.008 0.000 1.064 372 V CB 1.161 33.014 31.823 0.049 0.000 1.047 372 V HN -0.013 nan 8.190 nan 0.000 0.478 373 Q N 2.914 122.716 119.800 0.002 0.000 2.417 373 Q HA 0.482 4.823 4.340 0.001 0.000 0.241 373 Q C -0.163 175.839 176.000 0.003 0.000 1.008 373 Q CA -0.401 55.398 55.803 -0.006 0.000 0.901 373 Q CB 0.777 29.510 28.738 -0.008 0.000 1.259 373 Q HN 0.882 nan 8.270 nan 0.000 0.489 374 R N -0.793 119.697 120.500 -0.016 0.000 2.764 374 R HA 0.532 4.873 4.340 0.001 0.000 0.270 374 R C -1.820 174.453 176.300 -0.045 0.000 1.014 374 R CA -0.756 55.333 56.100 -0.018 0.000 0.904 374 R CB 0.496 30.775 30.300 -0.035 0.000 1.236 374 R HN 0.377 nan 8.270 nan 0.000 0.466 375 V N 1.576 121.451 119.914 -0.066 0.000 2.394 375 V HA 0.471 4.592 4.120 0.001 0.000 0.282 375 V C 0.328 176.460 176.094 0.064 0.000 1.031 375 V CA -0.320 61.880 62.300 -0.167 0.000 0.881 375 V CB 1.349 32.759 31.823 -0.689 0.000 0.982 375 V HN 0.958 nan 8.190 nan 0.000 0.451 376 T N 1.975 116.590 114.554 0.101 0.000 2.912 376 T HA 0.740 5.091 4.350 0.001 0.000 0.288 376 T C -1.181 173.763 174.700 0.408 0.000 1.030 376 T CA -0.718 61.517 62.100 0.226 0.000 1.020 376 T CB 1.831 70.763 68.868 0.107 0.000 1.056 376 T HN 0.566 nan 8.240 nan 0.000 0.480 377 Y N 2.367 122.888 120.300 0.369 0.000 2.358 377 Y HA 0.321 4.872 4.550 0.001 0.000 0.324 377 Y C 0.355 176.479 175.900 0.374 0.000 1.123 377 Y CA -0.404 57.948 58.100 0.420 0.000 1.067 377 Y CB 0.980 39.824 38.460 0.639 0.000 1.230 377 Y HN 1.040 nan 8.280 nan 0.000 0.429 378 N N 1.780 120.401 118.700 -0.131 0.000 1.188 378 N HA -0.358 4.383 4.740 0.001 0.000 0.128 378 N C -0.017 175.466 175.510 -0.046 0.000 0.759 378 N CA 1.693 54.701 53.050 -0.070 0.000 0.905 378 N CB -0.758 37.766 38.487 0.061 0.000 1.156 378 N HN 0.787 nan 8.380 nan 0.000 0.553 379 N N 0.798 119.397 118.700 -0.168 0.000 2.322 379 N HA 0.194 4.935 4.740 0.001 0.000 0.194 379 N C -0.434 174.825 175.510 -0.418 0.000 1.126 379 N CA 0.299 53.152 53.050 -0.327 0.000 0.845 379 N CB -0.152 38.079 38.487 -0.427 0.000 0.976 379 N HN 0.223 nan 8.380 nan 0.000 0.475 380 F N 0.326 120.239 119.950 -0.061 0.000 2.470 380 F HA 0.458 4.985 4.527 0.000 0.000 0.329 380 F C 0.738 176.320 175.800 -0.363 0.000 1.072 380 F CA -0.889 56.934 58.000 -0.296 0.000 0.989 380 F CB 1.535 40.294 39.000 -0.401 0.000 1.193 380 F HN -0.229 nan 8.300 nan 0.000 0.481 381 S N 0.933 116.405 115.700 -0.379 0.000 2.541 381 S HA 0.623 5.094 4.470 0.001 0.000 0.271 381 S C -1.893 172.459 174.600 -0.413 0.000 1.133 381 S CA -0.989 57.046 58.200 -0.274 0.000 0.876 381 S CB 1.586 64.732 63.200 -0.089 0.000 1.105 381 S HN 0.606 nan 8.310 nan 0.000 0.470 382 W N 0.839 122.120 121.300 -0.032 0.000 2.819 382 W HA 0.356 5.017 4.660 0.002 0.000 0.337 382 W C -0.209 176.265 176.519 -0.075 0.000 1.077 382 W CA -0.660 56.683 57.345 -0.004 0.000 1.226 382 W CB 1.304 30.844 29.460 0.132 0.000 1.419 382 W HN 0.840 nan 8.180 nan 0.000 0.502 383 H N 0.899 120.109 119.070 0.233 0.000 3.038 383 H HA 0.093 4.650 4.556 0.000 0.000 0.338 383 H C 0.710 176.113 175.328 0.124 0.000 1.041 383 H CA 0.788 56.917 56.048 0.136 0.000 1.394 383 H CB 0.694 30.524 29.762 0.113 0.000 1.357 383 H HN 0.421 nan 8.280 nan 0.000 0.600 384 A N 3.234 126.158 122.820 0.175 0.000 2.981 384 A HA 0.312 4.632 4.320 0.001 0.000 0.280 384 A C 0.097 177.745 177.584 0.108 0.000 1.743 384 A CA 0.305 52.392 52.037 0.084 0.000 1.430 384 A CB -0.418 18.600 19.000 0.030 0.000 1.085 384 A HN 0.472 nan 8.150 nan 0.000 0.597 385 S N 0.661 116.444 115.700 0.139 0.000 2.546 385 S HA 0.411 4.882 4.470 0.001 0.000 0.272 385 S C 1.129 175.780 174.600 0.085 0.000 1.140 385 S CA 0.217 58.476 58.200 0.098 0.000 0.920 385 S CB 1.113 64.368 63.200 0.092 0.000 1.083 385 S HN 1.049 nan 8.310 nan 0.000 0.476 386 T N 1.131 115.712 114.554 0.045 0.000 2.946 386 T HA -0.029 4.322 4.350 0.001 0.000 0.271 386 T C 0.950 175.660 174.700 0.016 0.000 1.104 386 T CA 1.484 63.599 62.100 0.024 0.000 1.114 386 T CB -0.436 68.437 68.868 0.008 0.000 0.867 386 T HN 0.742 nan 8.240 nan 0.000 0.513 387 E N -0.667 119.552 120.200 0.032 0.000 2.442 387 E HA 0.130 4.481 4.350 0.001 0.000 0.195 387 E C 1.599 178.243 176.600 0.073 0.000 1.030 387 E CA 0.377 56.797 56.400 0.034 0.000 0.869 387 E CB 0.093 29.806 29.700 0.023 0.000 0.857 387 E HN 0.629 nan 8.360 nan 0.000 0.505 388 C N -0.471 118.906 119.300 0.129 0.000 2.341 388 C HA 0.202 4.663 4.460 0.001 0.000 0.372 388 C C 0.757 175.855 174.990 0.180 0.000 1.430 388 C CA -0.556 58.607 59.018 0.242 0.000 2.316 388 C CB -0.197 27.782 27.740 0.399 0.000 2.416 388 C HN 0.251 nan 8.230 nan 0.000 0.583 389 F N 4.734 124.625 119.950 -0.098 0.000 2.395 389 F HA 0.587 5.114 4.527 0.000 0.000 0.347 389 F C -0.355 175.251 175.800 -0.325 0.000 1.157 389 F CA -0.969 56.792 58.000 -0.399 0.000 1.272 389 F CB -0.329 38.426 39.000 -0.408 0.000 1.607 389 F HN 0.083 nan 8.300 nan 0.000 0.571 390 L N 1.608 122.514 121.223 -0.530 0.000 2.301 390 L HA 0.566 4.907 4.340 0.001 0.000 0.249 390 L C -0.568 176.020 176.870 -0.470 0.000 1.069 390 L CA -2.194 52.400 54.840 -0.410 0.000 0.865 390 L CB -0.074 41.867 42.059 -0.196 0.000 1.467 390 L HN 0.121 nan 8.230 nan 0.000 0.419 391 C N 0.151 119.265 119.300 -0.311 0.000 2.632 391 C HA 0.354 4.815 4.460 0.001 0.000 0.415 391 C C 2.024 176.892 174.990 -0.202 0.000 1.332 391 C CA 0.402 59.270 59.018 -0.250 0.000 1.874 391 C CB -0.003 27.674 27.740 -0.104 0.000 2.596 391 C HN 0.857 nan 8.230 nan 0.000 0.590 392 S N 2.602 118.139 115.700 -0.272 0.000 2.402 392 S HA -0.150 4.321 4.470 0.001 0.000 0.229 392 S C 1.854 176.456 174.600 0.004 0.000 1.021 392 S CA 1.520 59.609 58.200 -0.184 0.000 0.974 392 S CB -0.222 62.770 63.200 -0.347 0.000 0.800 392 S HN 0.980 nan 8.310 nan 0.000 0.484 393 C N 1.036 120.409 119.300 0.123 0.000 2.543 393 C HA 0.044 4.505 4.460 0.001 0.000 0.281 393 C C 2.689 177.703 174.990 0.039 0.000 1.276 393 C CA 0.874 59.962 59.018 0.118 0.000 1.700 393 C CB -1.149 26.684 27.740 0.156 0.000 2.093 393 C HN 0.766 nan 8.230 nan 0.000 0.488 394 C N -0.228 119.083 119.300 0.018 0.000 3.243 394 C HA 0.556 5.017 4.460 0.001 0.000 0.286 394 C C 1.426 176.401 174.990 -0.024 0.000 1.373 394 C CA 0.516 59.532 59.018 -0.003 0.000 1.749 394 C CB -1.114 26.626 27.740 -0.000 0.000 2.313 394 C HN 0.675 nan 8.230 nan 0.000 0.644 395 S N 0.209 115.882 115.700 -0.044 0.000 2.981 395 S HA -0.255 4.216 4.470 0.001 0.000 0.274 395 S C 0.433 174.991 174.600 -0.071 0.000 1.297 395 S CA 1.543 59.707 58.200 -0.060 0.000 1.266 395 S CB -1.390 61.788 63.200 -0.038 0.000 1.542 395 S HN 0.942 nan 8.310 nan 0.000 0.674 396 K N 1.842 122.202 120.400 -0.067 0.000 2.472 396 K HA 0.145 4.466 4.320 0.001 0.000 0.280 396 K C 0.610 177.150 176.600 -0.099 0.000 1.028 396 K CA 0.228 56.477 56.287 -0.064 0.000 1.045 396 K CB 0.209 32.682 32.500 -0.046 0.000 0.902 396 K HN 0.474 nan 8.250 nan 0.000 0.478 397 C N 5.738 124.996 119.300 -0.070 0.000 2.611 397 C HA 0.061 4.522 4.460 0.001 0.000 0.416 397 C C 1.364 176.310 174.990 -0.073 0.000 1.366 397 C CA -0.223 58.755 59.018 -0.067 0.000 1.761 397 C CB -1.016 26.712 27.740 -0.019 0.000 2.619 397 C HN 0.935 nan 8.230 nan 0.000 0.606 398 L N 6.636 127.797 121.223 -0.103 0.000 2.766 398 L HA 0.272 4.613 4.340 0.001 0.000 0.242 398 L C 0.647 177.628 176.870 0.185 0.000 1.136 398 L CA -0.332 54.469 54.840 -0.065 0.000 0.933 398 L CB -0.419 41.370 42.059 -0.451 0.000 1.241 398 L HN 0.618 nan 8.230 nan 0.000 0.522 399 I N 1.929 122.622 120.570 0.204 0.000 2.828 399 I HA -0.045 4.126 4.170 0.001 0.000 0.292 399 I C 1.566 177.718 176.117 0.059 0.000 1.206 399 I CA 1.136 62.492 61.300 0.092 0.000 1.420 399 I CB -0.777 37.249 38.000 0.042 0.000 1.368 399 I HN 0.461 nan 8.210 nan 0.000 0.556 400 G N 4.845 113.670 108.800 0.041 0.000 2.212 400 G HA2 -0.238 3.723 3.960 0.001 0.000 0.267 400 G HA3 -0.238 3.723 3.960 0.001 0.000 0.267 400 G C 0.317 175.263 174.900 0.076 0.000 1.002 400 G CA 0.089 45.220 45.100 0.053 0.000 0.729 400 G HN 0.651 nan 8.290 nan 0.000 0.517 401 Q N -0.474 119.387 119.800 0.101 0.000 2.204 401 Q HA 0.530 4.871 4.340 0.001 0.000 0.254 401 Q C 0.487 176.595 176.000 0.180 0.000 0.981 401 Q CA -0.715 55.150 55.803 0.104 0.000 0.897 401 Q CB 0.896 29.674 28.738 0.068 0.000 1.273 401 Q HN 0.405 nan 8.270 nan 0.000 0.464 402 K N 0.965 121.450 120.400 0.141 0.000 2.401 402 K HA 0.270 4.591 4.320 0.001 0.000 0.278 402 K C -0.307 176.417 176.600 0.206 0.000 1.018 402 K CA 0.214 56.591 56.287 0.149 0.000 0.981 402 K CB 0.233 32.767 32.500 0.058 0.000 0.933 402 K HN 0.443 nan 8.250 nan 0.000 0.477 403 F N 0.110 120.035 119.950 -0.041 0.000 2.754 403 F HA 0.599 5.127 4.527 0.002 0.000 0.320 403 F C -1.299 174.451 175.800 -0.083 0.000 1.156 403 F CA -1.490 56.455 58.000 -0.092 0.000 0.950 403 F CB 1.339 40.234 39.000 -0.174 0.000 1.388 403 F HN 0.329 nan 8.300 nan 0.000 0.485 404 M N 3.908 123.439 119.600 -0.116 0.000 2.149 404 M HA 0.466 4.947 4.480 0.001 0.000 0.273 404 M C -3.157 173.175 176.300 0.054 0.000 0.972 404 M CA -1.837 53.356 55.300 -0.179 0.000 0.984 404 M CB 2.409 35.010 32.600 0.003 0.000 1.699 404 M HN 0.449 nan 8.290 nan 0.000 0.462 405 P HA 0.316 nan 4.420 nan 0.000 0.284 405 P C -1.265 176.116 177.300 0.135 0.000 1.253 405 P CA -0.400 62.742 63.100 0.070 0.000 0.800 405 P CB 1.629 33.362 31.700 0.056 0.000 0.961 406 V N 3.587 123.580 119.914 0.132 0.000 2.439 406 V HA 0.115 4.236 4.120 0.001 0.000 0.277 406 V C 0.807 176.959 176.094 0.096 0.000 1.008 406 V CA -0.294 62.108 62.300 0.171 0.000 0.846 406 V CB 0.179 32.178 31.823 0.292 0.000 1.031 406 V HN 0.739 nan 8.190 nan 0.000 0.441 407 E N 2.640 122.920 120.200 0.134 0.000 3.296 407 E HA -0.359 3.992 4.350 0.001 0.000 0.422 407 E C 1.611 178.042 176.600 -0.282 0.000 1.557 407 E CA 1.703 58.183 56.400 0.132 0.000 1.302 407 E CB -1.147 28.645 29.700 0.155 0.000 1.497 407 E HN 0.773 nan 8.360 nan 0.000 0.467 408 G N 1.123 109.747 108.800 -0.293 0.000 2.404 408 G HA2 0.024 3.985 3.960 0.001 0.000 0.213 408 G HA3 0.024 3.985 3.960 0.001 0.000 0.213 408 G C 0.872 175.621 174.900 -0.252 0.000 1.189 408 G CA 0.797 45.585 45.100 -0.520 0.000 0.796 408 G HN 0.168 nan 8.290 nan 0.000 0.532 409 M N -0.023 119.464 119.600 -0.188 0.000 2.243 409 M HA 0.357 4.838 4.480 0.001 0.000 0.309 409 M C -0.551 175.452 176.300 -0.496 0.000 1.050 409 M CA 0.503 55.603 55.300 -0.332 0.000 1.139 409 M CB 1.236 33.628 32.600 -0.346 0.000 1.457 409 M HN -0.013 nan 8.290 nan 0.000 0.440 410 V N 2.566 121.955 119.914 -0.876 0.000 2.852 410 V HA 0.602 4.723 4.120 0.001 0.000 0.300 410 V C -1.797 173.739 176.094 -0.930 0.000 1.205 410 V CA -0.509 61.357 62.300 -0.724 0.000 0.940 410 V CB 1.975 33.357 31.823 -0.735 0.000 1.047 410 V HN 0.708 nan 8.190 nan 0.000 0.429 411 F N 3.901 123.778 119.950 -0.121 0.000 2.603 411 F HA 0.455 4.983 4.527 0.002 0.000 0.317 411 F C 1.165 176.916 175.800 -0.082 0.000 1.066 411 F CA -0.391 57.541 58.000 -0.114 0.000 0.941 411 F CB 1.412 40.365 39.000 -0.079 0.000 1.291 411 F HN 0.659 nan 8.300 nan 0.000 0.472 412 C N -1.342 118.029 119.300 0.118 0.000 2.539 412 C HA 0.460 4.921 4.460 0.001 0.000 0.268 412 C C 0.609 175.630 174.990 0.052 0.000 1.395 412 C CA 0.170 59.219 59.018 0.053 0.000 1.757 412 C CB -1.731 26.016 27.740 0.011 0.000 1.851 412 C HN 0.744 nan 8.230 nan 0.000 0.545 413 S N -1.724 114.009 115.700 0.056 0.000 2.595 413 S HA 0.450 4.921 4.470 0.001 0.000 0.270 413 S C 0.022 174.592 174.600 -0.049 0.000 1.145 413 S CA 0.077 58.276 58.200 -0.001 0.000 0.825 413 S CB 1.056 64.249 63.200 -0.011 0.000 1.107 413 S HN 0.181 nan 8.310 nan 0.000 0.461 414 V N 1.412 121.284 119.914 -0.070 0.000 2.343 414 V HA -0.132 3.989 4.120 0.001 0.000 0.247 414 V C 2.541 178.549 176.094 -0.143 0.000 1.051 414 V CA 2.493 64.728 62.300 -0.109 0.000 1.036 414 V CB -1.393 30.383 31.823 -0.079 0.000 0.654 414 V HN 0.911 nan 8.190 nan 0.000 0.451 415 E N -0.124 120.014 120.200 -0.102 0.000 2.065 415 E HA -0.243 4.108 4.350 0.001 0.000 0.201 415 E C 2.205 178.720 176.600 -0.141 0.000 1.016 415 E CA 2.168 58.510 56.400 -0.097 0.000 0.818 415 E CB -0.939 28.725 29.700 -0.060 0.000 0.749 415 E HN 0.609 nan 8.360 nan 0.000 0.453 416 C N 0.545 119.760 119.300 -0.142 0.000 2.446 416 C HA -0.036 4.425 4.460 0.001 0.000 0.277 416 C C 2.485 177.182 174.990 -0.490 0.000 1.275 416 C CA 0.438 59.367 59.018 -0.148 0.000 1.727 416 C CB -0.570 27.185 27.740 0.025 0.000 2.010 416 C HN 0.398 nan 8.230 nan 0.000 0.486 417 K N 1.156 121.049 120.400 -0.844 0.000 2.103 417 K HA -0.178 4.143 4.320 0.001 0.000 0.207 417 K C 1.963 178.193 176.600 -0.616 0.000 1.048 417 K CA 1.499 57.007 56.287 -1.297 0.000 0.930 417 K CB -0.205 31.800 32.500 -0.825 0.000 0.716 417 K HN 0.486 nan 8.250 nan 0.000 0.444 418 K N 0.083 120.271 120.400 -0.352 0.000 2.103 418 K HA -0.039 4.282 4.320 0.001 0.000 0.204 418 K C 1.142 177.648 176.600 -0.156 0.000 1.052 418 K CA 0.457 56.621 56.287 -0.204 0.000 0.945 418 K CB 0.079 32.496 32.500 -0.138 0.000 0.722 418 K HN 0.038 nan 8.250 nan 0.000 0.443 419 R N 0.440 120.850 120.500 -0.150 0.000 2.995 419 R HA -0.012 4.329 4.340 0.001 0.000 0.287 419 R C 1.015 177.245 176.300 -0.116 0.000 1.168 419 R CA 0.379 56.419 56.100 -0.100 0.000 1.183 419 R CB -0.072 30.188 30.300 -0.067 0.000 1.157 419 R HN 0.186 nan 8.270 nan 0.000 0.577 420 M N -1.164 118.410 119.600 -0.043 0.000 2.762 420 M HA -0.295 4.186 4.480 0.001 0.000 0.190 420 M C 0.397 176.684 176.300 -0.022 0.000 0.586 420 M CA 1.304 56.606 55.300 0.003 0.000 0.620 420 M CB -3.019 29.628 32.600 0.079 0.000 2.269 420 M HN 1.009 nan 8.290 nan 0.000 0.563 421 S N 0.000 115.674 115.700 -0.044 0.000 2.498 421 S HA 0.000 4.471 4.470 0.001 0.000 0.327 421 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 421 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 421 S HN 0.000 nan 8.310 nan 0.000 0.517