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 2ifv_1_A DATA FIRST_RESID 376 DATA SEQUENCE MELIGDYSKA FLLQTVDGKH QDLKYISPET MVALLTGKFS NIVDKFVIVD DATA SEQUENCE CRYPYEYEGG HIKTAVNLPL ERDAESFLLK SPIAPCSLDK RVILIFHDEF DATA SEQUENCE SSERGPRMCR FIRERDRAVN DYPSLYYPEM YILKGGYKEF FPQHPNFCEP DATA SEQUENCE QDYRPMNHEA FKDELKTFRL KTRSW 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 376 M HA 0.000 nan 4.480 nan 0.000 0.227 376 M C 0.000 176.381 176.300 0.134 0.000 1.140 376 M CA 0.000 55.356 55.300 0.094 0.000 0.988 376 M CB 0.000 32.663 32.600 0.106 0.000 1.302 377 E N 3.780 124.074 120.200 0.156 0.000 2.409 377 E HA 0.273 4.630 4.350 0.012 0.000 0.257 377 E C -1.106 175.660 176.600 0.278 0.000 1.150 377 E CA -0.230 56.281 56.400 0.185 0.000 0.942 377 E CB 0.665 30.478 29.700 0.189 0.000 0.979 377 E HN 0.722 nan 8.360 nan 0.000 0.447 378 L N 1.067 122.404 121.223 0.191 0.000 2.479 378 L HA 0.265 4.612 4.340 0.012 0.000 0.248 378 L C 1.200 178.058 176.870 -0.020 0.000 1.205 378 L CA -0.797 54.101 54.840 0.098 0.000 0.817 378 L CB 0.012 42.135 42.059 0.107 0.000 1.162 378 L HN 0.579 nan 8.230 nan 0.000 0.486 379 I N -1.634 118.693 120.570 -0.404 0.000 3.437 379 I HA 0.175 4.352 4.170 0.012 0.000 0.274 379 I C 1.572 177.512 176.117 -0.295 0.000 1.215 379 I CA -0.025 60.855 61.300 -0.700 0.000 1.215 379 I CB 0.066 37.593 38.000 -0.789 0.000 1.441 379 I HN 0.666 nan 8.210 nan 0.000 0.677 380 G N 1.526 110.148 108.800 -0.296 0.000 2.507 380 G HA2 -0.311 3.656 3.960 0.012 0.000 0.221 380 G HA3 -0.311 3.656 3.960 0.012 0.000 0.221 380 G C 0.870 175.326 174.900 -0.739 0.000 1.119 380 G CA 1.263 46.159 45.100 -0.340 0.000 0.751 380 G HN 0.969 nan 8.290 nan 0.000 0.574 381 D N -1.706 118.317 120.400 -0.627 0.000 2.368 381 D HA 0.051 4.699 4.640 0.012 0.000 0.218 381 D C 0.193 176.147 176.300 -0.577 0.000 1.112 381 D CA -1.093 52.484 54.000 -0.706 0.000 0.834 381 D CB -0.566 39.983 40.800 -0.418 0.000 0.953 381 D HN 0.381 nan 8.370 nan 0.000 0.505 382 Y N 0.327 120.522 120.300 -0.175 0.000 3.721 382 Y HA -0.295 4.263 4.550 0.012 0.000 0.218 382 Y C 1.727 177.558 175.900 -0.115 0.000 1.188 382 Y CA 0.222 58.244 58.100 -0.130 0.000 1.607 382 Y CB -2.985 35.410 38.460 -0.109 0.000 1.496 382 Y HN 0.302 nan 8.280 nan 0.000 0.626 383 S N -0.956 114.712 115.700 -0.052 0.000 2.470 383 S HA 0.217 4.695 4.470 0.012 0.000 0.222 383 S C 0.660 175.233 174.600 -0.045 0.000 1.024 383 S CA 0.682 58.848 58.200 -0.057 0.000 0.931 383 S CB 0.746 63.885 63.200 -0.101 0.000 0.791 383 S HN 0.666 nan 8.310 nan 0.000 0.513 384 K N -0.732 119.628 120.400 -0.067 0.000 2.672 384 K HA 0.703 5.030 4.320 0.012 0.000 0.295 384 K C -1.205 175.348 176.600 -0.079 0.000 1.042 384 K CA -0.825 55.430 56.287 -0.054 0.000 0.869 384 K CB 0.730 33.197 32.500 -0.054 0.000 1.541 384 K HN 0.065 nan 8.250 nan 0.000 0.396 385 A N 0.728 123.533 122.820 -0.026 0.000 2.313 385 A HA 0.534 4.862 4.320 0.012 0.000 0.261 385 A C -0.706 176.868 177.584 -0.016 0.000 1.090 385 A CA -0.468 51.581 52.037 0.021 0.000 0.807 385 A CB -0.304 18.747 19.000 0.084 0.000 1.055 385 A HN 0.437 nan 8.150 nan 0.000 0.492 386 F N 0.252 120.232 119.950 0.050 0.000 2.518 386 F HA 0.149 4.683 4.527 0.013 0.000 0.359 386 F C 1.314 177.164 175.800 0.083 0.000 1.118 386 F CA 0.314 58.362 58.000 0.079 0.000 1.287 386 F CB 0.817 39.883 39.000 0.109 0.000 1.132 386 F HN 0.523 nan 8.300 nan 0.000 0.587 387 L N 3.636 124.999 121.223 0.232 0.000 2.209 387 L HA 0.173 4.521 4.340 0.012 0.000 0.207 387 L C 0.173 177.023 176.870 -0.033 0.000 1.094 387 L CA 1.323 56.195 54.840 0.054 0.000 0.790 387 L CB -0.128 41.881 42.059 -0.084 0.000 0.932 387 L HN 0.346 nan 8.230 nan 0.000 0.447 388 L N 0.230 121.439 121.223 -0.023 0.000 2.343 388 L HA 0.317 4.665 4.340 0.012 0.000 0.275 388 L C 0.157 177.011 176.870 -0.025 0.000 1.056 388 L CA -0.589 54.134 54.840 -0.195 0.000 0.804 388 L CB 0.862 42.563 42.059 -0.595 0.000 1.203 388 L HN 0.069 nan 8.230 nan 0.000 0.440 389 Q N 1.255 121.044 119.800 -0.019 0.000 2.364 389 Q HA 0.227 4.574 4.340 0.012 0.000 0.267 389 Q C -0.069 175.931 176.000 -0.000 0.000 0.999 389 Q CA -0.014 55.802 55.803 0.021 0.000 0.886 389 Q CB 1.088 29.846 28.738 0.034 0.000 1.243 389 Q HN 0.718 nan 8.270 nan 0.000 0.415 390 T N -2.018 112.555 114.554 0.031 0.000 2.942 390 T HA 0.749 5.106 4.350 0.012 0.000 0.289 390 T C -0.155 174.575 174.700 0.049 0.000 1.044 390 T CA -0.891 61.240 62.100 0.052 0.000 1.023 390 T CB 1.404 70.313 68.868 0.068 0.000 1.123 390 T HN 0.447 nan 8.240 nan 0.000 0.512 391 V N -1.642 118.317 119.914 0.075 0.000 3.074 391 V HA 0.711 4.838 4.120 0.012 0.000 0.314 391 V C -0.681 175.425 176.094 0.019 0.000 1.117 391 V CA -1.232 61.093 62.300 0.042 0.000 1.014 391 V CB 1.532 33.378 31.823 0.039 0.000 1.057 391 V HN 1.004 nan 8.190 nan 0.000 0.438 392 D N 0.864 121.238 120.400 -0.043 0.000 2.389 392 D HA 0.575 5.222 4.640 0.012 0.000 0.247 392 D C 0.249 176.364 176.300 -0.309 0.000 1.128 392 D CA 1.302 55.232 54.000 -0.116 0.000 0.884 392 D CB 1.199 41.946 40.800 -0.089 0.000 1.194 392 D HN 1.151 nan 8.370 nan 0.000 0.441 393 G N 2.258 110.718 108.800 -0.566 0.000 2.680 393 G HA2 0.212 4.179 3.960 0.012 0.000 0.290 393 G HA3 0.212 4.179 3.960 0.012 0.000 0.290 393 G C 0.374 174.905 174.900 -0.616 0.000 1.355 393 G CA -0.647 43.707 45.100 -1.243 0.000 0.903 393 G HN 0.508 nan 8.290 nan 0.000 0.474 394 K N -0.748 119.413 120.400 -0.398 0.000 2.044 394 K HA -0.109 4.218 4.320 0.012 0.000 0.210 394 K C 0.271 176.829 176.600 -0.070 0.000 1.049 394 K CA 0.970 57.191 56.287 -0.109 0.000 0.927 394 K CB -0.226 32.293 32.500 0.031 0.000 0.713 394 K HN 0.544 nan 8.250 nan 0.000 0.443 395 H N 1.524 120.686 119.070 0.153 0.000 2.911 395 H HA 0.028 4.591 4.556 0.012 0.000 0.273 395 H C 0.734 176.169 175.328 0.179 0.000 1.157 395 H CA -0.351 55.811 56.048 0.190 0.000 1.402 395 H CB 1.413 31.321 29.762 0.242 0.000 1.463 395 H HN 0.314 nan 8.280 nan 0.000 0.475 396 Q N 1.916 121.792 119.800 0.126 0.000 2.181 396 Q HA -0.141 4.206 4.340 0.012 0.000 0.205 396 Q C 1.257 177.322 176.000 0.108 0.000 0.980 396 Q CA 1.276 57.131 55.803 0.086 0.000 0.862 396 Q CB 0.063 28.821 28.738 0.033 0.000 0.905 396 Q HN 0.767 nan 8.270 nan 0.000 0.429 397 D N -0.866 119.612 120.400 0.131 0.000 2.350 397 D HA -0.003 4.644 4.640 0.012 0.000 0.213 397 D C 0.706 177.058 176.300 0.088 0.000 1.031 397 D CA 0.012 54.071 54.000 0.098 0.000 0.861 397 D CB 0.124 40.979 40.800 0.092 0.000 0.926 397 D HN 0.150 nan 8.370 nan 0.000 0.520 398 L N 0.374 121.684 121.223 0.146 0.000 2.375 398 L HA 0.325 4.672 4.340 0.012 0.000 0.268 398 L C 0.567 177.482 176.870 0.076 0.000 1.058 398 L CA -0.878 53.998 54.840 0.059 0.000 0.803 398 L CB 1.219 43.277 42.059 -0.003 0.000 1.212 398 L HN -0.298 nan 8.230 nan 0.000 0.451 399 K N 1.963 122.315 120.400 -0.079 0.000 2.240 399 K HA 0.388 4.716 4.320 0.012 0.000 0.271 399 K C -1.233 175.431 176.600 0.107 0.000 1.018 399 K CA -0.375 55.895 56.287 -0.028 0.000 0.874 399 K CB 1.222 33.519 32.500 -0.338 0.000 1.098 399 K HN 0.252 nan 8.250 nan 0.000 0.458 400 Y N 2.437 122.798 120.300 0.103 0.000 2.387 400 Y HA 0.462 5.019 4.550 0.011 0.000 0.336 400 Y C 0.790 176.736 175.900 0.077 0.000 1.067 400 Y CA -1.014 57.154 58.100 0.114 0.000 1.114 400 Y CB 1.221 39.728 38.460 0.078 0.000 1.208 400 Y HN 0.436 nan 8.280 nan 0.000 0.458 401 I N -0.729 119.943 120.570 0.170 0.000 2.846 401 I HA 0.801 4.978 4.170 0.012 0.000 0.307 401 I C -0.246 175.908 176.117 0.061 0.000 1.053 401 I CA -1.048 60.269 61.300 0.027 0.000 1.050 401 I CB 2.248 40.145 38.000 -0.172 0.000 1.239 401 I HN 0.529 nan 8.210 nan 0.000 0.439 402 S N 2.356 118.075 115.700 0.032 0.000 2.669 402 S HA 0.509 4.987 4.470 0.012 0.000 0.270 402 S C -2.012 172.629 174.600 0.069 0.000 1.225 402 S CA -1.057 57.175 58.200 0.054 0.000 0.991 402 S CB 1.114 64.335 63.200 0.035 0.000 0.987 402 S HN 0.590 nan 8.310 nan 0.000 0.552 403 P HA -0.089 nan 4.420 nan 0.000 0.216 403 P C 1.426 178.791 177.300 0.109 0.000 1.150 403 P CA 1.216 64.468 63.100 0.253 0.000 0.837 403 P CB 0.039 31.861 31.700 0.203 0.000 0.786 404 E N -0.894 119.344 120.200 0.063 0.000 2.077 404 E HA -0.161 4.197 4.350 0.012 0.000 0.193 404 E C 1.449 178.008 176.600 -0.068 0.000 0.989 404 E CA 1.625 58.017 56.400 -0.013 0.000 0.800 404 E CB -0.399 29.310 29.700 0.014 0.000 0.746 404 E HN 0.116 nan 8.360 nan 0.000 0.452 405 T N 0.732 115.266 114.554 -0.033 0.000 2.821 405 T HA -0.158 4.199 4.350 0.012 0.000 0.267 405 T C 1.648 176.292 174.700 -0.094 0.000 1.046 405 T CA 1.350 63.426 62.100 -0.040 0.000 1.139 405 T CB -0.192 68.632 68.868 -0.074 0.000 0.871 405 T HN 0.179 nan 8.240 nan 0.000 0.454 406 M N 1.177 120.714 119.600 -0.105 0.000 2.117 406 M HA -0.021 4.466 4.480 0.012 0.000 0.262 406 M C 2.018 178.209 176.300 -0.181 0.000 1.065 406 M CA 1.360 56.566 55.300 -0.157 0.000 1.114 406 M CB -0.547 31.987 32.600 -0.109 0.000 1.361 406 M HN 0.040 nan 8.290 nan 0.000 0.408 407 V N 0.337 120.103 119.914 -0.247 0.000 2.515 407 V HA -0.175 3.952 4.120 0.012 0.000 0.250 407 V C 2.550 178.494 176.094 -0.250 0.000 1.058 407 V CA 1.539 63.553 62.300 -0.477 0.000 1.064 407 V CB -1.557 29.705 31.823 -0.935 0.000 0.675 407 V HN 0.631 nan 8.190 nan 0.000 0.461 408 A N -0.157 122.575 122.820 -0.147 0.000 1.908 408 A HA -0.176 4.151 4.320 0.012 0.000 0.218 408 A C 2.221 179.813 177.584 0.013 0.000 1.181 408 A CA 1.802 53.797 52.037 -0.071 0.000 0.627 408 A CB -0.487 18.524 19.000 0.017 0.000 0.818 408 A HN 0.493 nan 8.150 nan 0.000 0.445 409 L N -0.884 120.349 121.223 0.016 0.000 2.027 409 L HA -0.153 4.195 4.340 0.012 0.000 0.206 409 L C 2.523 179.417 176.870 0.040 0.000 1.074 409 L CA 1.135 55.920 54.840 -0.091 0.000 0.745 409 L CB -0.452 41.193 42.059 -0.691 0.000 0.898 409 L HN 0.360 nan 8.230 nan 0.000 0.433 410 L N -0.531 120.739 121.223 0.078 0.000 2.191 410 L HA -0.161 4.187 4.340 0.012 0.000 0.212 410 L C 2.296 179.354 176.870 0.312 0.000 1.103 410 L CA 1.573 56.620 54.840 0.345 0.000 0.769 410 L CB -0.635 41.628 42.059 0.341 0.000 0.908 410 L HN 0.451 nan 8.230 nan 0.000 0.438 411 T N -4.049 110.620 114.554 0.190 0.000 3.144 411 T HA 0.276 4.634 4.350 0.012 0.000 0.249 411 T C 1.321 176.084 174.700 0.104 0.000 1.089 411 T CA 0.300 62.499 62.100 0.165 0.000 0.989 411 T CB 0.456 69.393 68.868 0.116 0.000 0.992 411 T HN 0.416 nan 8.240 nan 0.000 0.540 412 G N 2.115 110.994 108.800 0.132 0.000 2.147 412 G HA2 -0.271 3.696 3.960 0.012 0.000 0.244 412 G HA3 -0.271 3.696 3.960 0.012 0.000 0.244 412 G C 0.918 175.817 174.900 -0.003 0.000 1.005 412 G CA 0.216 45.380 45.100 0.108 0.000 0.713 412 G HN 0.438 nan 8.290 nan 0.000 0.515 413 K N -0.679 119.639 120.400 -0.137 0.000 2.280 413 K HA 0.073 4.400 4.320 0.012 0.000 0.202 413 K C 1.211 177.472 176.600 -0.566 0.000 1.047 413 K CA 0.957 56.997 56.287 -0.411 0.000 0.942 413 K CB -0.197 31.907 32.500 -0.659 0.000 0.739 413 K HN 0.565 nan 8.250 nan 0.000 0.457 414 F N 0.202 120.166 119.950 0.024 0.000 2.735 414 F HA 0.098 4.633 4.527 0.012 0.000 0.304 414 F C 1.684 177.522 175.800 0.063 0.000 1.119 414 F CA -0.321 57.698 58.000 0.032 0.000 1.280 414 F CB -0.078 38.929 39.000 0.013 0.000 0.994 414 F HN -0.114 nan 8.300 nan 0.000 0.520 415 S N 0.431 116.233 115.700 0.169 0.000 2.419 415 S HA -0.239 4.238 4.470 0.012 0.000 0.235 415 S C 1.865 176.535 174.600 0.118 0.000 1.019 415 S CA 1.545 59.834 58.200 0.148 0.000 0.982 415 S CB -0.636 62.626 63.200 0.103 0.000 0.789 415 S HN 0.587 nan 8.310 nan 0.000 0.490 416 N N 1.500 120.261 118.700 0.102 0.000 2.494 416 N HA 0.055 4.802 4.740 0.012 0.000 0.182 416 N C 1.419 176.985 175.510 0.093 0.000 1.076 416 N CA 0.842 53.940 53.050 0.081 0.000 0.908 416 N CB -0.304 38.219 38.487 0.060 0.000 0.967 416 N HN 0.572 nan 8.380 nan 0.000 0.449 417 I N -0.180 120.469 120.570 0.132 0.000 3.812 417 I HA 0.109 4.287 4.170 0.012 0.000 0.292 417 I C -0.032 176.158 176.117 0.122 0.000 1.206 417 I CA 0.084 61.457 61.300 0.121 0.000 1.370 417 I CB 0.703 38.789 38.000 0.143 0.000 1.328 417 I HN -0.196 nan 8.210 nan 0.000 0.453 418 V N 2.492 122.507 119.914 0.168 0.000 2.368 418 V HA 0.022 4.150 4.120 0.012 0.000 0.266 418 V C 0.606 176.805 176.094 0.176 0.000 1.045 418 V CA 0.159 62.565 62.300 0.176 0.000 0.899 418 V CB 1.091 33.050 31.823 0.228 0.000 1.006 418 V HN 0.234 nan 8.190 nan 0.000 0.470 419 D N 3.843 124.320 120.400 0.128 0.000 2.194 419 D HA -0.004 4.643 4.640 0.012 0.000 0.204 419 D C 0.789 177.141 176.300 0.087 0.000 0.964 419 D CA 1.165 55.221 54.000 0.094 0.000 0.846 419 D CB 0.396 41.233 40.800 0.061 0.000 0.962 419 D HN 0.598 nan 8.370 nan 0.000 0.490 420 K N -1.103 119.367 120.400 0.117 0.000 2.578 420 K HA 0.375 4.702 4.320 0.012 0.000 0.269 420 K C -1.794 174.908 176.600 0.170 0.000 0.941 420 K CA -0.890 55.429 56.287 0.052 0.000 0.847 420 K CB 0.945 33.451 32.500 0.011 0.000 1.397 420 K HN -0.010 nan 8.250 nan 0.000 0.422 421 F N -0.208 119.784 119.950 0.071 0.000 2.613 421 F HA 0.758 5.292 4.527 0.012 0.000 0.310 421 F C -1.647 174.174 175.800 0.035 0.000 1.085 421 F CA -1.151 56.883 58.000 0.057 0.000 0.945 421 F CB 1.576 40.605 39.000 0.048 0.000 1.298 421 F HN 0.038 nan 8.300 nan 0.000 0.455 422 V N 3.263 123.298 119.914 0.201 0.000 2.531 422 V HA 0.421 4.549 4.120 0.012 0.000 0.301 422 V C -0.254 175.859 176.094 0.031 0.000 1.034 422 V CA -0.739 61.595 62.300 0.057 0.000 0.865 422 V CB 1.748 33.565 31.823 -0.010 0.000 0.995 422 V HN 0.731 nan 8.190 nan 0.000 0.424 423 I N 4.822 125.424 120.570 0.054 0.000 2.301 423 I HA 0.310 4.487 4.170 0.012 0.000 0.292 423 I C -0.332 175.709 176.117 -0.127 0.000 1.046 423 I CA -0.493 60.816 61.300 0.014 0.000 1.282 423 I CB 1.513 39.584 38.000 0.119 0.000 1.409 423 I HN 0.300 nan 8.210 nan 0.000 0.484 424 V N 5.623 125.365 119.914 -0.287 0.000 2.318 424 V HA 0.128 4.256 4.120 0.012 0.000 0.271 424 V C 0.123 176.015 176.094 -0.337 0.000 1.030 424 V CA -0.504 61.578 62.300 -0.363 0.000 0.844 424 V CB 1.138 32.612 31.823 -0.581 0.000 1.015 424 V HN 0.611 nan 8.190 nan 0.000 0.460 425 D N 3.844 124.021 120.400 -0.372 0.000 2.336 425 D HA 0.134 4.781 4.640 0.012 0.000 0.249 425 D C 0.617 176.670 176.300 -0.412 0.000 1.213 425 D CA -0.219 53.440 54.000 -0.568 0.000 0.870 425 D CB 1.340 41.993 40.800 -0.244 0.000 1.076 425 D HN 0.597 nan 8.370 nan 0.000 0.483 426 C N 4.604 123.682 119.300 -0.370 0.000 2.673 426 C HA 0.199 4.666 4.460 0.012 0.000 0.274 426 C C 1.266 176.108 174.990 -0.247 0.000 1.276 426 C CA -0.466 58.430 59.018 -0.204 0.000 1.701 426 C CB -1.289 26.403 27.740 -0.080 0.000 1.836 426 C HN 0.428 nan 8.230 nan 0.000 0.596 427 R N -0.006 120.287 120.500 -0.345 0.000 2.649 427 R HA 0.325 4.672 4.340 0.012 0.000 0.270 427 R C -0.524 175.482 176.300 -0.491 0.000 1.105 427 R CA -0.348 55.469 56.100 -0.472 0.000 1.193 427 R CB 0.284 30.331 30.300 -0.421 0.000 1.120 427 R HN 0.225 nan 8.270 nan 0.000 0.561 428 Y N 0.545 120.442 120.300 -0.672 0.000 2.357 428 Y HA 0.077 4.633 4.550 0.010 0.000 0.340 428 Y C -1.339 174.116 175.900 -0.742 0.000 1.260 428 Y CA -2.448 55.056 58.100 -0.992 0.000 1.425 428 Y CB -0.380 37.494 38.460 -0.977 0.000 1.326 428 Y HN 0.450 nan 8.280 nan 0.000 0.580 429 P HA -0.248 nan 4.420 nan 0.000 0.216 429 P C 1.309 178.566 177.300 -0.071 0.000 1.157 429 P CA 2.390 65.398 63.100 -0.152 0.000 0.880 429 P CB -0.234 31.456 31.700 -0.015 0.000 0.791 430 Y N -0.163 120.113 120.300 -0.041 0.000 2.274 430 Y HA -0.111 4.446 4.550 0.011 0.000 0.290 430 Y C 1.865 177.608 175.900 -0.263 0.000 1.145 430 Y CA 0.971 58.999 58.100 -0.120 0.000 1.203 430 Y CB -1.776 36.624 38.460 -0.101 0.000 0.984 430 Y HN 0.042 nan 8.280 nan 0.000 0.533 431 E N -0.196 119.549 120.200 -0.759 0.000 2.047 431 E HA -0.212 4.145 4.350 0.012 0.000 0.191 431 E C 1.894 178.301 176.600 -0.321 0.000 0.987 431 E CA 1.401 57.468 56.400 -0.554 0.000 0.799 431 E CB -0.511 28.814 29.700 -0.625 0.000 0.752 431 E HN 0.625 nan 8.360 nan 0.000 0.449 432 Y N 2.192 122.264 120.300 -0.379 0.000 2.128 432 Y HA -0.227 4.330 4.550 0.012 0.000 0.284 432 Y C 1.828 177.678 175.900 -0.083 0.000 1.154 432 Y CA 1.876 59.821 58.100 -0.259 0.000 1.149 432 Y CB 0.031 38.316 38.460 -0.293 0.000 0.976 432 Y HN -0.017 nan 8.280 nan 0.000 0.505 433 E N -0.760 119.444 120.200 0.007 0.000 2.204 433 E HA -0.128 4.229 4.350 0.012 0.000 0.195 433 E C 2.103 178.642 176.600 -0.102 0.000 0.990 433 E CA 0.814 57.207 56.400 -0.012 0.000 0.821 433 E CB -0.382 29.357 29.700 0.064 0.000 0.750 433 E HN 0.612 nan 8.360 nan 0.000 0.477 434 G N 0.456 109.150 108.800 -0.178 0.000 2.920 434 G HA2 0.267 4.235 3.960 0.012 0.000 0.208 434 G HA3 0.267 4.235 3.960 0.012 0.000 0.208 434 G C 0.405 175.166 174.900 -0.232 0.000 1.159 434 G CA 0.290 45.268 45.100 -0.203 0.000 0.784 434 G HN 0.332 nan 8.290 nan 0.000 0.535 435 G N 0.580 109.193 108.800 -0.311 0.000 2.404 435 G HA2 0.376 4.343 3.960 0.012 0.000 0.230 435 G HA3 0.376 4.343 3.960 0.012 0.000 0.230 435 G C -0.884 173.628 174.900 -0.647 0.000 1.516 435 G CA -0.467 44.405 45.100 -0.380 0.000 1.026 435 G HN 0.730 nan 8.290 nan 0.000 0.660 436 H N 1.029 119.825 119.070 -0.456 0.000 2.941 436 H HA 0.687 5.251 4.556 0.012 0.000 0.344 436 H C -0.474 174.892 175.328 0.064 0.000 1.235 436 H CA -1.196 54.597 56.048 -0.425 0.000 1.149 436 H CB 1.689 31.050 29.762 -0.669 0.000 1.885 436 H HN 0.411 nan 8.280 nan 0.000 0.558 437 I N 1.776 122.545 120.570 0.332 0.000 2.588 437 I HA 0.032 4.209 4.170 0.012 0.000 0.283 437 I C 0.611 176.903 176.117 0.292 0.000 1.119 437 I CA -0.228 61.240 61.300 0.280 0.000 1.419 437 I CB 0.547 38.562 38.000 0.024 0.000 1.394 437 I HN 0.272 nan 8.210 nan 0.000 0.562 438 K N 4.077 124.626 120.400 0.248 0.000 2.511 438 K HA -0.007 4.321 4.320 0.012 0.000 0.280 438 K C 1.024 177.755 176.600 0.218 0.000 1.008 438 K CA 1.169 57.581 56.287 0.209 0.000 1.050 438 K CB 0.180 32.775 32.500 0.158 0.000 0.889 438 K HN 1.001 nan 8.250 nan 0.000 0.484 439 T N -2.047 112.624 114.554 0.195 0.000 6.412 439 T HA -0.250 4.107 4.350 0.012 0.000 0.279 439 T C 0.296 175.066 174.700 0.117 0.000 2.177 439 T CA 0.605 62.783 62.100 0.131 0.000 3.599 439 T CB -1.686 67.233 68.868 0.084 0.000 1.259 439 T HN 0.774 nan 8.240 nan 0.000 1.146 440 A N 1.119 124.046 122.820 0.179 0.000 2.445 440 A HA 0.623 4.950 4.320 0.012 0.000 0.242 440 A C 0.811 178.419 177.584 0.040 0.000 1.075 440 A CA 0.027 52.143 52.037 0.131 0.000 0.777 440 A CB 0.433 19.578 19.000 0.241 0.000 1.013 440 A HN 1.884 nan 8.150 nan 0.000 0.493 441 V N 1.045 120.869 119.914 -0.150 0.000 2.459 441 V HA 0.454 4.581 4.120 0.012 0.000 0.295 441 V C 0.044 175.810 176.094 -0.546 0.000 1.029 441 V CA -0.939 61.128 62.300 -0.389 0.000 0.874 441 V CB 1.429 32.883 31.823 -0.616 0.000 0.985 441 V HN 0.874 nan 8.190 nan 0.000 0.438 442 N N 4.218 122.405 118.700 -0.854 0.000 2.415 442 N HA 0.456 5.203 4.740 0.012 0.000 0.246 442 N C -0.809 174.371 175.510 -0.549 0.000 1.078 442 N CA -0.481 52.028 53.050 -0.902 0.000 0.942 442 N CB 0.652 38.232 38.487 -1.510 0.000 1.140 442 N HN 0.799 nan 8.380 nan 0.000 0.501 443 L N 6.411 127.404 121.223 -0.383 0.000 2.678 443 L HA 0.333 4.680 4.340 0.012 0.000 0.250 443 L C -1.571 175.243 176.870 -0.093 0.000 1.455 443 L CA -1.181 53.525 54.840 -0.223 0.000 0.823 443 L CB 1.452 43.382 42.059 -0.216 0.000 1.107 443 L HN 0.454 nan 8.230 nan 0.000 0.514 444 P HA -0.090 nan 4.420 nan 0.000 0.221 444 P C 0.459 177.891 177.300 0.221 0.000 1.150 444 P CA 0.821 63.966 63.100 0.074 0.000 0.800 444 P CB 0.645 32.340 31.700 -0.009 0.000 0.787 445 L N 0.454 121.787 121.223 0.183 0.000 2.292 445 L HA 0.212 4.560 4.340 0.012 0.000 0.284 445 L C 1.874 178.729 176.870 -0.024 0.000 1.065 445 L CA -0.568 54.319 54.840 0.079 0.000 0.806 445 L CB 0.936 43.019 42.059 0.041 0.000 1.175 445 L HN -0.176 nan 8.230 nan 0.000 0.431 446 E N 2.627 122.724 120.200 -0.171 0.000 2.070 446 E HA -0.284 4.073 4.350 0.012 0.000 0.197 446 E C 1.956 178.516 176.600 -0.066 0.000 1.004 446 E CA 1.892 58.063 56.400 -0.380 0.000 0.805 446 E CB -0.026 29.078 29.700 -0.993 0.000 0.744 446 E HN 0.603 nan 8.360 nan 0.000 0.451 447 R N 0.916 121.389 120.500 -0.045 0.000 2.120 447 R HA -0.146 4.202 4.340 0.012 0.000 0.234 447 R C 1.305 177.659 176.300 0.091 0.000 1.123 447 R CA 1.714 57.849 56.100 0.057 0.000 0.975 447 R CB -0.259 30.050 30.300 0.015 0.000 0.866 447 R HN 0.098 nan 8.270 nan 0.000 0.446 448 D N 1.273 121.712 120.400 0.066 0.000 2.162 448 D HA 0.020 4.667 4.640 0.012 0.000 0.203 448 D C 2.004 178.377 176.300 0.121 0.000 0.967 448 D CA 1.426 55.472 54.000 0.078 0.000 0.840 448 D CB -0.096 40.726 40.800 0.036 0.000 0.972 448 D HN 0.388 nan 8.370 nan 0.000 0.482 449 A N 1.115 124.013 122.820 0.130 0.000 1.898 449 A HA -0.198 4.130 4.320 0.012 0.000 0.216 449 A C 2.116 179.848 177.584 0.247 0.000 1.181 449 A CA 1.689 53.832 52.037 0.177 0.000 0.620 449 A CB -0.527 18.607 19.000 0.222 0.000 0.819 449 A HN 0.249 nan 8.150 nan 0.000 0.442 450 E N -0.438 119.939 120.200 0.297 0.000 2.072 450 E HA -0.159 4.198 4.350 0.012 0.000 0.191 450 E C 2.163 178.858 176.600 0.158 0.000 0.985 450 E CA 1.292 57.837 56.400 0.241 0.000 0.801 450 E CB -0.182 29.698 29.700 0.299 0.000 0.750 450 E HN 0.537 nan 8.360 nan 0.000 0.452 451 S N -0.590 115.201 115.700 0.151 0.000 2.355 451 S HA -0.172 4.305 4.470 0.012 0.000 0.222 451 S C 1.709 176.372 174.600 0.106 0.000 1.031 451 S CA 1.178 59.441 58.200 0.104 0.000 0.993 451 S CB -0.515 62.742 63.200 0.096 0.000 0.859 451 S HN 0.485 nan 8.310 nan 0.000 0.453 452 F N 1.550 121.505 119.950 0.009 0.000 2.171 452 F HA 0.069 4.604 4.527 0.013 0.000 0.300 452 F C 1.751 177.546 175.800 -0.009 0.000 1.090 452 F CA 1.478 59.471 58.000 -0.012 0.000 1.293 452 F CB -0.101 38.880 39.000 -0.032 0.000 1.013 452 F HN 0.208 nan 8.300 nan 0.000 0.486 453 L N -0.936 120.407 121.223 0.200 0.000 2.253 453 L HA 0.005 4.352 4.340 0.012 0.000 0.205 453 L C 1.727 178.692 176.870 0.158 0.000 1.078 453 L CA 0.603 55.520 54.840 0.129 0.000 0.805 453 L CB -0.202 41.878 42.059 0.036 0.000 0.963 453 L HN 0.118 nan 8.230 nan 0.000 0.459 454 L N -0.989 120.285 121.223 0.085 0.000 2.731 454 L HA 0.094 4.441 4.340 0.012 0.000 0.240 454 L C 2.210 179.020 176.870 -0.100 0.000 1.120 454 L CA 0.056 54.892 54.840 -0.007 0.000 0.913 454 L CB 0.121 42.209 42.059 0.047 0.000 1.213 454 L HN 0.103 nan 8.230 nan 0.000 0.515 455 K N 0.324 120.683 120.400 -0.068 0.000 2.001 455 K HA -0.092 4.235 4.320 0.012 0.000 0.208 455 K C 0.943 177.464 176.600 -0.132 0.000 1.048 455 K CA 1.244 57.485 56.287 -0.077 0.000 0.932 455 K CB 0.150 32.619 32.500 -0.052 0.000 0.715 455 K HN 0.085 nan 8.250 nan 0.000 0.437 456 S N 1.382 116.984 115.700 -0.164 0.000 2.158 456 S HA 0.344 4.822 4.470 0.012 0.000 0.160 456 S C -2.726 171.738 174.600 -0.226 0.000 1.693 456 S CA -1.686 56.402 58.200 -0.187 0.000 1.251 456 S CB 0.882 63.991 63.200 -0.152 0.000 1.153 456 S HN 0.046 nan 8.310 nan 0.000 0.439 457 P HA -0.038 nan 4.420 nan 0.000 0.259 457 P C -0.547 176.640 177.300 -0.188 0.000 1.155 457 P CA 0.502 63.378 63.100 -0.373 0.000 0.759 457 P CB 0.101 31.226 31.700 -0.958 0.000 0.753 458 I N 2.573 123.135 120.570 -0.014 0.000 2.406 458 I HA 0.219 4.397 4.170 0.012 0.000 0.293 458 I C 0.909 177.026 176.117 -0.001 0.000 1.101 458 I CA 0.080 61.392 61.300 0.020 0.000 1.334 458 I CB 0.070 38.151 38.000 0.134 0.000 1.421 458 I HN 0.346 nan 8.210 nan 0.000 0.513 459 A N 9.654 132.454 122.820 -0.033 0.000 2.322 459 A HA 0.868 5.195 4.320 0.012 0.000 0.327 459 A C -2.450 175.133 177.584 -0.002 0.000 1.134 459 A CA -1.492 50.531 52.037 -0.024 0.000 0.831 459 A CB 0.896 19.878 19.000 -0.030 0.000 1.288 459 A HN 0.463 nan 8.150 nan 0.000 0.472 460 P HA 0.197 nan 4.420 nan 0.000 0.276 460 P C 0.758 178.061 177.300 0.004 0.000 1.244 460 P CA -0.366 62.742 63.100 0.014 0.000 0.801 460 P CB 0.878 32.590 31.700 0.020 0.000 1.006 461 C N -0.821 118.484 119.300 0.008 0.000 2.539 461 C HA 0.256 4.723 4.460 0.012 0.000 0.271 461 C C 0.985 175.977 174.990 0.004 0.000 1.412 461 C CA -0.109 58.911 59.018 0.003 0.000 1.729 461 C CB -1.770 25.974 27.740 0.006 0.000 1.739 461 C HN 0.610 nan 8.230 nan 0.000 0.570 462 S N -0.479 115.225 115.700 0.007 0.000 2.603 462 S HA 0.510 4.987 4.470 0.012 0.000 0.274 462 S C -0.679 173.922 174.600 0.002 0.000 1.168 462 S CA -0.515 57.688 58.200 0.005 0.000 0.963 462 S CB 0.961 64.167 63.200 0.011 0.000 1.078 462 S HN 0.297 nan 8.310 nan 0.000 0.477 463 L N 4.085 125.304 121.223 -0.006 0.000 2.801 463 L HA 0.443 4.790 4.340 0.012 0.000 0.250 463 L C 0.612 177.475 176.870 -0.011 0.000 1.222 463 L CA 1.076 55.908 54.840 -0.014 0.000 1.054 463 L CB -0.611 41.435 42.059 -0.022 0.000 1.330 463 L HN 0.724 nan 8.230 nan 0.000 0.426 464 D N -1.314 119.086 120.400 -0.001 0.000 2.479 464 D HA 0.099 4.746 4.640 0.012 0.000 0.221 464 D C 0.376 176.683 176.300 0.013 0.000 1.104 464 D CA 0.176 54.178 54.000 0.004 0.000 0.849 464 D CB 0.929 41.734 40.800 0.008 0.000 1.072 464 D HN 0.343 nan 8.370 nan 0.000 0.502 465 K N 0.747 121.158 120.400 0.019 0.000 2.139 465 K HA 0.528 4.855 4.320 0.012 0.000 0.243 465 K C 0.153 176.772 176.600 0.031 0.000 0.983 465 K CA -0.558 55.750 56.287 0.035 0.000 0.890 465 K CB 1.987 34.514 32.500 0.045 0.000 1.090 465 K HN -0.222 nan 8.250 nan 0.000 0.445 466 R N 0.289 120.819 120.500 0.049 0.000 2.643 466 R HA 0.503 4.851 4.340 0.012 0.000 0.272 466 R C -0.792 175.560 176.300 0.087 0.000 0.995 466 R CA -0.912 55.218 56.100 0.049 0.000 1.032 466 R CB 1.350 31.677 30.300 0.045 0.000 1.126 466 R HN 0.198 nan 8.270 nan 0.000 0.505 467 V N 3.335 123.305 119.914 0.094 0.000 2.540 467 V HA 0.500 4.628 4.120 0.012 0.000 0.302 467 V C -0.271 175.940 176.094 0.195 0.000 1.035 467 V CA -0.602 61.792 62.300 0.156 0.000 0.873 467 V CB 1.731 33.646 31.823 0.153 0.000 0.992 467 V HN 0.574 nan 8.190 nan 0.000 0.428 468 I N 5.065 125.781 120.570 0.243 0.000 2.647 468 I HA 0.523 4.701 4.170 0.012 0.000 0.295 468 I C -0.957 175.294 176.117 0.224 0.000 1.078 468 I CA -0.626 60.819 61.300 0.242 0.000 1.048 468 I CB 2.343 40.484 38.000 0.236 0.000 1.239 468 I HN 0.316 nan 8.210 nan 0.000 0.421 469 L N 6.019 127.336 121.223 0.156 0.000 2.346 469 L HA 0.614 4.961 4.340 0.012 0.000 0.274 469 L C -1.163 175.709 176.870 0.003 0.000 1.007 469 L CA -0.830 53.988 54.840 -0.038 0.000 0.818 469 L CB 2.132 44.061 42.059 -0.217 0.000 1.284 469 L HN 0.390 nan 8.230 nan 0.000 0.424 470 I N 2.403 122.890 120.570 -0.139 0.000 2.439 470 I HA 0.378 4.556 4.170 0.012 0.000 0.285 470 I C -0.643 175.369 176.117 -0.176 0.000 1.021 470 I CA 0.069 61.357 61.300 -0.019 0.000 1.091 470 I CB 1.391 39.397 38.000 0.009 0.000 1.242 470 I HN 0.185 nan 8.210 nan 0.000 0.439 471 F N 4.995 124.957 119.950 0.019 0.000 2.425 471 F HA 0.689 5.224 4.527 0.013 0.000 0.331 471 F C 0.387 176.206 175.800 0.031 0.000 1.085 471 F CA -0.323 57.661 58.000 -0.027 0.000 1.028 471 F CB 1.194 40.154 39.000 -0.068 0.000 1.177 471 F HN 0.620 nan 8.300 nan 0.000 0.487 472 H N -0.924 118.217 119.070 0.118 0.000 3.037 472 H HA 0.658 5.222 4.556 0.012 0.000 0.355 472 H C -1.819 173.531 175.328 0.037 0.000 1.263 472 H CA -1.156 54.929 56.048 0.063 0.000 1.129 472 H CB 1.624 31.402 29.762 0.025 0.000 1.861 472 H HN 0.473 nan 8.280 nan 0.000 0.546 473 D N -0.138 120.374 120.400 0.188 0.000 3.035 473 D HA 0.170 4.817 4.640 0.012 0.000 0.248 473 D C 0.900 177.290 176.300 0.150 0.000 1.260 473 D CA -0.467 53.564 54.000 0.052 0.000 1.058 473 D CB 0.391 41.197 40.800 0.010 0.000 1.262 473 D HN 0.661 nan 8.370 nan 0.000 0.633 474 E N -1.084 119.095 120.200 -0.035 0.000 2.045 474 E HA 0.019 4.376 4.350 0.012 0.000 0.190 474 E C 0.679 177.150 176.600 -0.215 0.000 0.968 474 E CA 0.496 56.783 56.400 -0.188 0.000 0.813 474 E CB -0.056 29.341 29.700 -0.505 0.000 0.780 474 E HN 0.372 nan 8.360 nan 0.000 0.455 475 F N 0.710 120.741 119.950 0.135 0.000 2.647 475 F HA 0.317 4.852 4.527 0.013 0.000 0.300 475 F C 0.508 176.385 175.800 0.129 0.000 1.106 475 F CA 0.169 58.242 58.000 0.122 0.000 1.313 475 F CB 0.678 39.744 39.000 0.111 0.000 1.007 475 F HN -0.121 nan 8.300 nan 0.000 0.536 476 S N -0.421 115.449 115.700 0.283 0.000 3.697 476 S HA -0.238 4.240 4.470 0.012 0.000 0.388 476 S C 0.865 175.645 174.600 0.300 0.000 0.941 476 S CA 0.577 58.950 58.200 0.288 0.000 1.247 476 S CB -1.250 62.118 63.200 0.279 0.000 0.904 476 S HN 0.503 nan 8.310 nan 0.000 0.518 477 S N 0.161 116.027 115.700 0.277 0.000 3.200 477 S HA 0.477 4.955 4.470 0.012 0.000 0.173 477 S C 1.201 175.951 174.600 0.251 0.000 0.768 477 S CA 0.288 58.645 58.200 0.260 0.000 1.018 477 S CB 0.212 63.570 63.200 0.263 0.000 0.769 477 S HN 0.556 nan 8.310 nan 0.000 0.736 478 E N 0.519 120.836 120.200 0.195 0.000 2.364 478 E HA 0.275 4.632 4.350 0.012 0.000 0.203 478 E C 2.155 178.798 176.600 0.073 0.000 0.888 478 E CA 0.030 56.528 56.400 0.163 0.000 0.989 478 E CB -0.247 29.556 29.700 0.172 0.000 0.985 478 E HN 0.356 nan 8.360 nan 0.000 0.499 479 R N 0.765 121.304 120.500 0.064 0.000 2.091 479 R HA -0.081 4.266 4.340 0.012 0.000 0.238 479 R C 2.337 178.630 176.300 -0.013 0.000 1.136 479 R CA 1.523 57.638 56.100 0.024 0.000 0.959 479 R CB -0.449 29.843 30.300 -0.013 0.000 0.856 479 R HN 0.147 nan 8.270 nan 0.000 0.437 480 G N 1.501 110.297 108.800 -0.005 0.000 2.434 480 G HA2 -0.165 3.803 3.960 0.012 0.000 0.214 480 G HA3 -0.165 3.803 3.960 0.012 0.000 0.214 480 G C -0.974 173.838 174.900 -0.146 0.000 1.202 480 G CA 0.392 45.485 45.100 -0.012 0.000 0.788 480 G HN 0.241 nan 8.290 nan 0.000 0.539 481 P HA -0.095 nan 4.420 nan 0.000 0.215 481 P C 1.905 179.013 177.300 -0.320 0.000 1.153 481 P CA 1.162 64.034 63.100 -0.379 0.000 0.853 481 P CB -0.055 31.233 31.700 -0.687 0.000 0.788 482 R N -0.858 119.529 120.500 -0.188 0.000 2.083 482 R HA -0.163 4.184 4.340 0.012 0.000 0.237 482 R C 2.126 178.362 176.300 -0.106 0.000 1.137 482 R CA 1.884 57.924 56.100 -0.100 0.000 0.951 482 R CB -0.735 29.550 30.300 -0.025 0.000 0.851 482 R HN 0.064 nan 8.270 nan 0.000 0.434 483 M N 0.148 119.656 119.600 -0.154 0.000 2.175 483 M HA -0.135 4.353 4.480 0.012 0.000 0.264 483 M C 2.308 178.331 176.300 -0.461 0.000 1.063 483 M CA 1.412 56.628 55.300 -0.140 0.000 1.119 483 M CB -0.614 31.962 32.600 -0.039 0.000 1.377 483 M HN 0.329 nan 8.290 nan 0.000 0.415 484 C N 0.439 119.187 119.300 -0.919 0.000 2.413 484 C HA -0.149 4.318 4.460 0.012 0.000 0.276 484 C C 2.742 177.447 174.990 -0.474 0.000 1.236 484 C CA 1.302 59.596 59.018 -1.207 0.000 1.735 484 C CB -0.931 26.269 27.740 -0.899 0.000 2.031 484 C HN 0.586 nan 8.230 nan 0.000 0.474 485 R N -0.878 119.458 120.500 -0.274 0.000 2.092 485 R HA -0.085 4.262 4.340 0.012 0.000 0.231 485 R C 2.112 178.388 176.300 -0.040 0.000 1.119 485 R CA 1.784 57.815 56.100 -0.115 0.000 0.970 485 R CB -0.714 29.550 30.300 -0.060 0.000 0.864 485 R HN 0.677 nan 8.270 nan 0.000 0.440 486 F N 1.783 121.649 119.950 -0.140 0.000 2.102 486 F HA -0.191 4.344 4.527 0.013 0.000 0.298 486 F C 1.984 177.761 175.800 -0.038 0.000 1.105 486 F CA 1.288 59.245 58.000 -0.071 0.000 1.239 486 F CB -0.136 38.827 39.000 -0.061 0.000 0.991 486 F HN -0.159 nan 8.300 nan 0.000 0.474 487 I N 0.646 121.083 120.570 -0.222 0.000 2.226 487 I HA -0.249 3.929 4.170 0.012 0.000 0.245 487 I C 2.496 178.520 176.117 -0.154 0.000 1.100 487 I CA 1.319 62.486 61.300 -0.221 0.000 1.374 487 I CB -1.343 36.692 38.000 0.060 0.000 1.057 487 I HN 0.189 nan 8.210 nan 0.000 0.413 488 R N 1.580 122.017 120.500 -0.105 0.000 2.081 488 R HA -0.203 4.144 4.340 0.012 0.000 0.235 488 R C 2.186 178.443 176.300 -0.073 0.000 1.131 488 R CA 1.920 57.990 56.100 -0.049 0.000 0.960 488 R CB -0.689 29.590 30.300 -0.035 0.000 0.856 488 R HN 0.523 nan 8.270 nan 0.000 0.436 489 E N -0.260 119.868 120.200 -0.121 0.000 2.058 489 E HA -0.233 4.124 4.350 0.012 0.000 0.194 489 E C 1.589 178.103 176.600 -0.143 0.000 0.997 489 E CA 1.052 57.389 56.400 -0.106 0.000 0.801 489 E CB -0.015 29.631 29.700 -0.090 0.000 0.746 489 E HN 0.145 nan 8.360 nan 0.000 0.450 490 R N 0.862 121.190 120.500 -0.286 0.000 2.092 490 R HA -0.089 4.258 4.340 0.012 0.000 0.231 490 R C 2.056 178.312 176.300 -0.073 0.000 1.119 490 R CA 1.317 57.276 56.100 -0.233 0.000 0.970 490 R CB -0.978 29.069 30.300 -0.421 0.000 0.864 490 R HN 0.357 nan 8.270 nan 0.000 0.440 491 D N 0.666 121.048 120.400 -0.031 0.000 2.104 491 D HA -0.136 4.512 4.640 0.012 0.000 0.194 491 D C 1.866 178.174 176.300 0.013 0.000 0.994 491 D CA 1.019 55.059 54.000 0.066 0.000 0.830 491 D CB 0.165 41.025 40.800 0.101 0.000 0.959 491 D HN -0.037 nan 8.370 nan 0.000 0.452 492 R N 0.339 120.834 120.500 -0.008 0.000 2.081 492 R HA -0.023 4.324 4.340 0.012 0.000 0.235 492 R C 2.236 178.544 176.300 0.013 0.000 1.131 492 R CA 1.073 57.177 56.100 0.007 0.000 0.960 492 R CB -0.944 29.377 30.300 0.036 0.000 0.856 492 R HN 0.197 nan 8.270 nan 0.000 0.436 493 A N 0.883 123.704 122.820 0.002 0.000 1.972 493 A HA -0.104 4.224 4.320 0.012 0.000 0.219 493 A C 2.008 179.602 177.584 0.017 0.000 1.169 493 A CA 1.656 53.697 52.037 0.006 0.000 0.635 493 A CB -0.285 18.710 19.000 -0.008 0.000 0.810 493 A HN 0.227 nan 8.150 nan 0.000 0.446 494 V N -3.421 116.512 119.914 0.031 0.000 3.444 494 V HA 0.313 4.440 4.120 0.012 0.000 0.308 494 V C -0.050 176.064 176.094 0.033 0.000 1.371 494 V CA -0.484 61.850 62.300 0.057 0.000 1.141 494 V CB -0.892 31.002 31.823 0.119 0.000 1.037 494 V HN 0.371 nan 8.190 nan 0.000 0.433 495 N N 0.539 119.227 118.700 -0.020 0.000 2.405 495 N HA 0.423 5.170 4.740 0.012 0.000 0.285 495 N C -1.510 173.975 175.510 -0.042 0.000 1.262 495 N CA -0.533 52.464 53.050 -0.088 0.000 0.773 495 N CB 2.194 40.565 38.487 -0.194 0.000 1.490 495 N HN 0.226 nan 8.380 nan 0.000 0.486 496 D N 1.153 121.519 120.400 -0.058 0.000 2.280 496 D HA 0.087 4.734 4.640 0.012 0.000 0.243 496 D C -0.230 176.076 176.300 0.009 0.000 1.129 496 D CA -0.010 53.987 54.000 -0.005 0.000 0.848 496 D CB 0.771 41.560 40.800 -0.018 0.000 1.107 496 D HN 0.359 nan 8.370 nan 0.000 0.471 497 Y N 4.468 124.733 120.300 -0.057 0.000 2.811 497 Y HA -0.006 4.552 4.550 0.012 0.000 0.334 497 Y C -1.023 174.853 175.900 -0.040 0.000 1.247 497 Y CA -0.519 57.551 58.100 -0.050 0.000 1.526 497 Y CB 0.798 39.251 38.460 -0.011 0.000 1.284 497 Y HN 0.301 nan 8.280 nan 0.000 0.586 498 P HA 0.151 nan 4.420 nan 0.000 0.269 498 P C -0.649 176.293 177.300 -0.596 0.000 1.478 498 P CA -0.060 62.425 63.100 -1.025 0.000 1.045 498 P CB 0.304 31.272 31.700 -1.220 0.000 1.512 499 S N 0.684 116.163 115.700 -0.368 0.000 2.568 499 S HA 0.296 4.774 4.470 0.012 0.000 0.282 499 S C 0.279 174.663 174.600 -0.360 0.000 1.338 499 S CA 0.307 58.303 58.200 -0.340 0.000 1.045 499 S CB 0.235 63.263 63.200 -0.286 0.000 0.873 499 S HN 0.153 nan 8.310 nan 0.000 0.516 500 L N 1.315 122.310 121.223 -0.381 0.000 2.465 500 L HA 0.369 4.717 4.340 0.012 0.000 0.257 500 L C -0.394 176.238 176.870 -0.398 0.000 0.988 500 L CA -0.764 53.868 54.840 -0.346 0.000 0.827 500 L CB 1.408 43.329 42.059 -0.230 0.000 1.397 500 L HN 0.604 nan 8.230 nan 0.000 0.410 501 Y N 0.076 120.220 120.300 -0.261 0.000 2.365 501 Y HA 0.033 4.590 4.550 0.012 0.000 0.293 501 Y C 0.236 175.707 175.900 -0.716 0.000 1.119 501 Y CA 0.733 58.528 58.100 -0.508 0.000 1.203 501 Y CB 0.178 38.261 38.460 -0.629 0.000 1.026 501 Y HN 0.313 nan 8.280 nan 0.000 0.549 502 Y N 0.433 120.786 120.300 0.089 0.000 2.658 502 Y HA 0.321 4.878 4.550 0.013 0.000 0.362 502 Y C -1.864 174.024 175.900 -0.021 0.000 1.017 502 Y CA -3.280 54.851 58.100 0.050 0.000 1.134 502 Y CB 0.444 38.963 38.460 0.100 0.000 1.144 502 Y HN -0.052 nan 8.280 nan 0.000 0.655 503 P HA -0.133 nan 4.420 nan 0.000 0.226 503 P C 0.084 177.301 177.300 -0.139 0.000 1.153 503 P CA 1.009 64.037 63.100 -0.120 0.000 0.777 503 P CB 0.835 32.409 31.700 -0.210 0.000 0.794 504 E N 0.375 120.533 120.200 -0.071 0.000 2.186 504 E HA 0.448 4.805 4.350 0.012 0.000 0.255 504 E C -0.842 175.750 176.600 -0.013 0.000 0.881 504 E CA -0.434 55.891 56.400 -0.125 0.000 0.752 504 E CB 0.585 30.206 29.700 -0.131 0.000 1.176 504 E HN -0.030 nan 8.360 nan 0.000 0.421 505 M N 3.492 123.053 119.600 -0.065 0.000 2.457 505 M HA 0.437 4.924 4.480 0.012 0.000 0.300 505 M C -1.437 174.756 176.300 -0.179 0.000 1.141 505 M CA -0.782 54.536 55.300 0.030 0.000 0.901 505 M CB 1.871 34.604 32.600 0.222 0.000 1.687 505 M HN 0.422 nan 8.290 nan 0.000 0.449 506 Y N 1.479 121.871 120.300 0.154 0.000 2.633 506 Y HA 0.682 5.239 4.550 0.012 0.000 0.339 506 Y C -0.368 175.539 175.900 0.012 0.000 1.045 506 Y CA -1.106 57.016 58.100 0.036 0.000 1.098 506 Y CB 1.653 40.116 38.460 0.004 0.000 1.296 506 Y HN 0.398 nan 8.280 nan 0.000 0.494 507 I N 2.504 123.076 120.570 0.004 0.000 2.474 507 I HA 0.223 4.400 4.170 0.012 0.000 0.294 507 I C -0.857 175.244 176.117 -0.026 0.000 1.005 507 I CA -0.890 60.322 61.300 -0.146 0.000 1.113 507 I CB 1.613 39.165 38.000 -0.747 0.000 1.289 507 I HN 0.405 nan 8.210 nan 0.000 0.436 508 L N 6.452 127.725 121.223 0.083 0.000 2.325 508 L HA 0.250 4.598 4.340 0.012 0.000 0.284 508 L C 0.298 177.289 176.870 0.200 0.000 1.089 508 L CA -0.257 54.644 54.840 0.103 0.000 0.836 508 L CB 0.063 42.140 42.059 0.030 0.000 1.184 508 L HN 0.448 nan 8.230 nan 0.000 0.444 509 K N 4.567 125.130 120.400 0.272 0.000 2.447 509 K HA 0.446 4.773 4.320 0.012 0.000 0.281 509 K C 1.065 177.779 176.600 0.189 0.000 1.031 509 K CA 1.099 57.575 56.287 0.316 0.000 1.019 509 K CB 0.120 32.762 32.500 0.237 0.000 0.918 509 K HN 0.855 nan 8.250 nan 0.000 0.476 510 G N 2.429 111.343 108.800 0.189 0.000 2.213 510 G HA2 -0.172 3.796 3.960 0.012 0.000 0.236 510 G HA3 -0.172 3.796 3.960 0.012 0.000 0.236 510 G C 0.873 175.855 174.900 0.136 0.000 0.991 510 G CA 0.107 45.293 45.100 0.143 0.000 0.629 510 G HN 1.501 nan 8.290 nan 0.000 0.517 511 G N -0.884 108.003 108.800 0.145 0.000 2.641 511 G HA2 -0.111 3.856 3.960 0.012 0.000 0.254 511 G HA3 -0.111 3.856 3.960 0.012 0.000 0.254 511 G C 0.474 175.389 174.900 0.024 0.000 1.315 511 G CA 0.816 45.992 45.100 0.126 0.000 0.907 511 G HN 1.522 nan 8.290 nan 0.000 0.572 512 Y N 1.189 121.423 120.300 -0.109 0.000 2.293 512 Y HA -0.040 4.517 4.550 0.012 0.000 0.291 512 Y C 2.924 178.682 175.900 -0.237 0.000 1.137 512 Y CA 2.606 60.607 58.100 -0.166 0.000 1.202 512 Y CB -0.172 38.222 38.460 -0.111 0.000 0.990 512 Y HN 0.646 nan 8.280 nan 0.000 0.537 513 K N -0.037 120.171 120.400 -0.320 0.000 2.103 513 K HA -0.203 4.125 4.320 0.012 0.000 0.207 513 K C 1.526 177.969 176.600 -0.262 0.000 1.048 513 K CA 1.902 57.878 56.287 -0.520 0.000 0.930 513 K CB -0.002 32.391 32.500 -0.178 0.000 0.716 513 K HN 0.266 nan 8.250 nan 0.000 0.444 514 E N -0.605 119.526 120.200 -0.114 0.000 2.340 514 E HA -0.059 4.298 4.350 0.012 0.000 0.194 514 E C 1.518 178.059 176.600 -0.099 0.000 0.996 514 E CA 0.301 56.660 56.400 -0.069 0.000 0.869 514 E CB -0.047 29.657 29.700 0.008 0.000 0.835 514 E HN 0.300 nan 8.360 nan 0.000 0.493 515 F N 0.637 120.434 119.950 -0.254 0.000 2.149 515 F HA -0.105 4.430 4.527 0.012 0.000 0.294 515 F C 2.064 177.708 175.800 -0.261 0.000 1.095 515 F CA 0.680 58.543 58.000 -0.229 0.000 1.276 515 F CB -0.228 38.618 39.000 -0.256 0.000 1.023 515 F HN -0.045 nan 8.300 nan 0.000 0.480 516 F N 3.025 122.651 119.950 -0.540 0.000 2.091 516 F HA -0.111 4.423 4.527 0.012 0.000 0.299 516 F C -0.732 174.851 175.800 -0.362 0.000 1.103 516 F CA 1.333 59.018 58.000 -0.525 0.000 1.228 516 F CB -1.999 36.583 39.000 -0.696 0.000 0.984 516 F HN -0.040 nan 8.300 nan 0.000 0.477 517 P HA -0.140 nan 4.420 nan 0.000 0.226 517 P C 1.101 178.095 177.300 -0.511 0.000 1.153 517 P CA 1.256 64.044 63.100 -0.520 0.000 0.777 517 P CB -0.045 31.495 31.700 -0.267 0.000 0.794 518 Q N -0.973 118.478 119.800 -0.581 0.000 2.226 518 Q HA 0.008 4.355 4.340 0.012 0.000 0.199 518 Q C 0.584 175.951 176.000 -1.056 0.000 0.945 518 Q CA 1.127 56.475 55.803 -0.757 0.000 0.861 518 Q CB 0.172 28.462 28.738 -0.746 0.000 0.953 518 Q HN 0.544 nan 8.270 nan 0.000 0.490 519 H N -0.010 118.679 119.070 -0.635 0.000 2.439 519 H HA 0.186 4.750 4.556 0.012 0.000 0.228 519 H C -1.773 173.425 175.328 -0.218 0.000 1.423 519 H CA -1.454 54.334 56.048 -0.433 0.000 1.386 519 H CB 1.230 30.581 29.762 -0.685 0.000 1.641 519 H HN 0.087 nan 8.280 nan 0.000 0.508 520 P HA -0.153 nan 4.420 nan 0.000 0.218 520 P C 1.235 178.617 177.300 0.136 0.000 1.148 520 P CA 1.038 64.083 63.100 -0.092 0.000 0.822 520 P CB 0.631 32.131 31.700 -0.334 0.000 0.784 521 N N -1.153 117.614 118.700 0.111 0.000 2.521 521 N HA -0.019 4.729 4.740 0.012 0.000 0.188 521 N C 0.551 176.035 175.510 -0.045 0.000 1.146 521 N CA 0.272 53.339 53.050 0.029 0.000 0.893 521 N CB -0.736 37.719 38.487 -0.054 0.000 0.975 521 N HN 0.062 nan 8.380 nan 0.000 0.451 522 F N -0.823 119.216 119.950 0.149 0.000 2.641 522 F HA 0.319 4.854 4.527 0.012 0.000 0.302 522 F C 0.223 176.198 175.800 0.293 0.000 1.098 522 F CA -0.384 57.750 58.000 0.224 0.000 1.318 522 F CB 0.147 39.334 39.000 0.311 0.000 1.035 522 F HN -0.082 nan 8.300 nan 0.000 0.551 523 C N 0.256 119.769 119.300 0.355 0.000 2.779 523 C HA 0.725 5.193 4.460 0.012 0.000 0.314 523 C C -0.453 174.584 174.990 0.079 0.000 1.231 523 C CA -1.001 58.196 59.018 0.298 0.000 1.652 523 C CB 1.662 29.702 27.740 0.500 0.000 2.198 523 C HN 0.530 nan 8.230 nan 0.000 0.483 524 E N 1.398 121.504 120.200 -0.158 0.000 2.343 524 E HA 0.427 4.784 4.350 0.012 0.000 0.286 524 E C -3.166 173.114 176.600 -0.533 0.000 0.915 524 E CA -1.184 55.062 56.400 -0.258 0.000 0.784 524 E CB 1.942 31.524 29.700 -0.196 0.000 1.251 524 E HN 0.384 nan 8.360 nan 0.000 0.407 525 P HA -0.000 nan 4.420 nan 0.000 0.275 525 P C -0.522 176.748 177.300 -0.051 0.000 1.266 525 P CA -0.306 62.721 63.100 -0.122 0.000 0.793 525 P CB 0.605 32.252 31.700 -0.087 0.000 1.074 526 Q N 0.787 120.621 119.800 0.057 0.000 3.026 526 Q HA 0.184 4.532 4.340 0.012 0.000 0.258 526 Q C -0.311 175.787 176.000 0.162 0.000 1.388 526 Q CA 0.469 56.417 55.803 0.242 0.000 1.000 526 Q CB -0.173 28.729 28.738 0.272 0.000 1.634 526 Q HN 0.371 nan 8.270 nan 0.000 0.571 527 D N 0.081 120.333 120.400 -0.247 0.000 2.692 527 D HA 0.279 4.926 4.640 0.012 0.000 0.303 527 D C -1.986 173.938 176.300 -0.627 0.000 1.278 527 D CA -0.576 53.191 54.000 -0.389 0.000 0.852 527 D CB 1.686 42.418 40.800 -0.112 0.000 1.375 527 D HN 0.130 nan 8.370 nan 0.000 0.453 528 Y N 1.317 121.337 120.300 -0.467 0.000 2.332 528 Y HA 0.466 5.023 4.550 0.012 0.000 0.325 528 Y C -1.546 174.303 175.900 -0.086 0.000 1.054 528 Y CA -0.896 57.072 58.100 -0.219 0.000 1.119 528 Y CB 1.043 39.408 38.460 -0.158 0.000 1.168 528 Y HN 0.355 nan 8.280 nan 0.000 0.439 529 R N 8.131 128.519 120.500 -0.187 0.000 2.275 529 R HA 0.536 4.884 4.340 0.012 0.000 0.326 529 R C -2.918 173.184 176.300 -0.330 0.000 0.973 529 R CA -1.901 54.017 56.100 -0.302 0.000 0.854 529 R CB 1.074 31.171 30.300 -0.340 0.000 1.156 529 R HN 0.435 nan 8.270 nan 0.000 0.487 530 P HA -0.039 nan 4.420 nan 0.000 0.269 530 P C 0.599 177.899 177.300 0.001 0.000 1.215 530 P CA -0.084 62.876 63.100 -0.233 0.000 0.780 530 P CB 0.674 32.264 31.700 -0.184 0.000 0.898 531 M N 2.276 121.872 119.600 -0.005 0.000 2.149 531 M HA -0.176 4.312 4.480 0.012 0.000 0.261 531 M C 0.536 177.028 176.300 0.320 0.000 1.064 531 M CA 1.895 57.258 55.300 0.105 0.000 1.102 531 M CB -0.154 32.434 32.600 -0.020 0.000 1.369 531 M HN 0.234 nan 8.290 nan 0.000 0.408 532 N N 0.243 119.092 118.700 0.247 0.000 2.346 532 N HA -0.021 4.727 4.740 0.012 0.000 0.225 532 N C -0.365 175.275 175.510 0.216 0.000 1.144 532 N CA 0.083 53.274 53.050 0.236 0.000 0.837 532 N CB -0.518 38.089 38.487 0.200 0.000 1.069 532 N HN 0.407 nan 8.380 nan 0.000 0.487 533 H N 1.901 121.063 119.070 0.152 0.000 3.034 533 H HA -0.017 4.546 4.556 0.012 0.000 0.324 533 H C 0.835 176.267 175.328 0.173 0.000 1.015 533 H CA 0.919 57.053 56.048 0.142 0.000 1.429 533 H CB 0.840 30.695 29.762 0.155 0.000 1.429 533 H HN 0.247 nan 8.280 nan 0.000 0.585 534 E N 3.280 123.553 120.200 0.122 0.000 2.209 534 E HA -0.156 4.201 4.350 0.012 0.000 0.196 534 E C 1.497 178.221 176.600 0.207 0.000 0.993 534 E CA 1.112 57.593 56.400 0.135 0.000 0.819 534 E CB 0.156 29.864 29.700 0.014 0.000 0.745 534 E HN 0.671 nan 8.360 nan 0.000 0.477 535 A N -0.224 122.869 122.820 0.456 0.000 2.251 535 A HA 0.060 4.387 4.320 0.012 0.000 0.209 535 A C 0.804 178.165 177.584 -0.373 0.000 1.187 535 A CA 0.161 52.218 52.037 0.033 0.000 0.823 535 A CB 0.046 19.026 19.000 -0.033 0.000 0.846 535 A HN 0.120 nan 8.150 nan 0.000 0.486 536 F N -0.442 119.470 119.950 -0.064 0.000 2.805 536 F HA 0.280 4.813 4.527 0.011 0.000 0.317 536 F C 1.424 177.058 175.800 -0.277 0.000 1.146 536 F CA -0.503 57.313 58.000 -0.306 0.000 1.265 536 F CB 0.360 38.980 39.000 -0.635 0.000 0.992 536 F HN 0.038 nan 8.300 nan 0.000 0.511 537 K N 0.226 120.619 120.400 -0.012 0.000 2.097 537 K HA -0.152 4.175 4.320 0.012 0.000 0.206 537 K C 1.115 177.697 176.600 -0.030 0.000 1.049 537 K CA 1.655 57.946 56.287 0.007 0.000 0.933 537 K CB -0.029 32.480 32.500 0.014 0.000 0.717 537 K HN 0.201 nan 8.250 nan 0.000 0.442 538 D N 0.788 121.144 120.400 -0.074 0.000 2.183 538 D HA -0.100 4.547 4.640 0.012 0.000 0.203 538 D C 1.718 177.982 176.300 -0.060 0.000 0.969 538 D CA 1.002 54.962 54.000 -0.066 0.000 0.842 538 D CB 0.057 40.809 40.800 -0.080 0.000 0.957 538 D HN 0.163 nan 8.370 nan 0.000 0.484 539 E N 0.859 120.991 120.200 -0.113 0.000 2.106 539 E HA -0.082 4.275 4.350 0.012 0.000 0.192 539 E C 2.106 178.723 176.600 0.029 0.000 0.984 539 E CA 0.114 56.465 56.400 -0.083 0.000 0.806 539 E CB -0.258 29.302 29.700 -0.233 0.000 0.750 539 E HN 0.239 nan 8.360 nan 0.000 0.458 540 L N 0.696 121.923 121.223 0.007 0.000 2.017 540 L HA -0.232 4.115 4.340 0.012 0.000 0.208 540 L C 1.858 178.793 176.870 0.109 0.000 1.073 540 L CA 1.620 56.603 54.840 0.239 0.000 0.745 540 L CB -0.045 42.184 42.059 0.285 0.000 0.894 540 L HN 0.023 nan 8.230 nan 0.000 0.432 541 K N -0.872 119.551 120.400 0.037 0.000 2.057 541 K HA -0.152 4.176 4.320 0.012 0.000 0.207 541 K C 1.935 178.511 176.600 -0.041 0.000 1.049 541 K CA 1.973 58.244 56.287 -0.027 0.000 0.931 541 K CB -0.383 32.089 32.500 -0.046 0.000 0.714 541 K HN 0.377 nan 8.250 nan 0.000 0.440 542 T N 1.118 115.671 114.554 -0.003 0.000 2.720 542 T HA -0.181 4.176 4.350 0.012 0.000 0.268 542 T C 1.477 176.176 174.700 -0.002 0.000 1.037 542 T CA 1.414 63.514 62.100 0.001 0.000 1.144 542 T CB -0.329 68.559 68.868 0.034 0.000 0.864 542 T HN 0.201 nan 8.240 nan 0.000 0.444 543 F N 2.286 122.184 119.950 -0.087 0.000 2.113 543 F HA -0.038 4.496 4.527 0.011 0.000 0.297 543 F C 2.429 178.113 175.800 -0.194 0.000 1.103 543 F CA 1.050 58.957 58.000 -0.155 0.000 1.248 543 F CB -0.119 38.712 39.000 -0.282 0.000 0.999 543 F HN -0.139 nan 8.300 nan 0.000 0.475 544 R N 0.701 121.075 120.500 -0.210 0.000 2.117 544 R HA -0.161 4.187 4.340 0.012 0.000 0.243 544 R C 2.141 178.353 176.300 -0.147 0.000 1.143 544 R CA 1.519 57.503 56.100 -0.194 0.000 0.968 544 R CB -1.311 28.912 30.300 -0.129 0.000 0.863 544 R HN 0.397 nan 8.270 nan 0.000 0.444 545 L N 0.685 121.814 121.223 -0.158 0.000 2.622 545 L HA -0.064 4.283 4.340 0.012 0.000 0.233 545 L C 1.554 178.429 176.870 0.008 0.000 1.156 545 L CA 0.905 55.730 54.840 -0.025 0.000 0.866 545 L CB -0.154 41.862 42.059 -0.072 0.000 0.980 545 L HN 0.102 nan 8.230 nan 0.000 0.448 546 K N -0.652 119.629 120.400 -0.197 0.000 2.355 546 K HA 0.079 4.407 4.320 0.012 0.000 0.198 546 K C 0.928 177.372 176.600 -0.261 0.000 1.039 546 K CA 0.012 56.150 56.287 -0.248 0.000 1.075 546 K CB 0.492 32.759 32.500 -0.388 0.000 0.870 546 K HN 0.277 nan 8.250 nan 0.000 0.540 547 T N -1.371 113.052 114.554 -0.219 0.000 2.868 547 T HA 0.136 4.493 4.350 0.012 0.000 0.292 547 T C 1.060 175.675 174.700 -0.141 0.000 1.028 547 T CA -0.638 61.367 62.100 -0.157 0.000 1.059 547 T CB 1.990 70.831 68.868 -0.044 0.000 0.991 547 T HN 0.067 nan 8.240 nan 0.000 0.531 548 R N 0.473 120.869 120.500 -0.173 0.000 2.115 548 R HA 0.067 4.414 4.340 0.012 0.000 0.226 548 R C 0.627 176.732 176.300 -0.325 0.000 1.100 548 R CA 0.848 56.816 56.100 -0.221 0.000 0.980 548 R CB -0.159 30.027 30.300 -0.190 0.000 0.875 548 R HN 0.686 nan 8.270 nan 0.000 0.445 549 S N -1.551 113.973 115.700 -0.292 0.000 2.547 549 S HA 0.513 4.990 4.470 0.012 0.000 0.270 549 S C -1.980 172.529 174.600 -0.151 0.000 1.150 549 S CA -0.993 56.971 58.200 -0.394 0.000 0.850 549 S CB 0.769 63.827 63.200 -0.237 0.000 1.118 549 S HN 0.360 nan 8.310 nan 0.000 0.461 550 W N 0.000 121.293 121.300 -0.012 0.000 2.388 550 W HA 0.000 4.665 4.660 0.008 0.000 0.303 550 W CA 0.000 57.350 57.345 0.008 0.000 1.226 550 W CB 0.000 29.462 29.460 0.004 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535