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 2ifd_1_A DATA FIRST_RESID 376 DATA SEQUENCE MELIGDYSKA FLLQTVDGKH QDLKYISPET MVALLTGKFS NIVDKFVIVD DATA SEQUENCE CRYPYEYEGG HIKTAVNLPL ERDAESFLLK SPIAPCSLDK RVILIFHCEF DATA SEQUENCE SSERGPRMCR FIRERDLAVN 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 0.000 176.378 176.300 0.130 0.000 1.140 376 M CA 0.000 55.355 55.300 0.091 0.000 0.988 376 M CB 0.000 32.658 32.600 0.097 0.000 1.302 377 E N 2.017 122.311 120.200 0.157 0.000 2.428 377 E HA 0.303 4.661 4.350 0.013 0.000 0.257 377 E C -1.181 175.600 176.600 0.300 0.000 1.197 377 E CA -0.297 56.224 56.400 0.203 0.000 0.974 377 E CB 0.616 30.447 29.700 0.217 0.000 0.976 377 E HN 0.644 nan 8.360 nan 0.000 0.463 378 L N 0.907 122.267 121.223 0.230 0.000 2.454 378 L HA 0.360 4.707 4.340 0.013 0.000 0.256 378 L C 1.031 177.908 176.870 0.012 0.000 1.136 378 L CA -0.993 53.924 54.840 0.128 0.000 0.804 378 L CB 0.433 42.578 42.059 0.143 0.000 1.181 378 L HN 0.587 nan 8.230 nan 0.000 0.469 379 I N -1.630 118.708 120.570 -0.387 0.000 3.378 379 I HA 0.205 4.382 4.170 0.013 0.000 0.284 379 I C 1.560 177.498 176.117 -0.298 0.000 1.157 379 I CA -0.077 60.794 61.300 -0.715 0.000 1.193 379 I CB 0.098 37.628 38.000 -0.783 0.000 1.461 379 I HN 0.677 nan 8.210 nan 0.000 0.674 380 G N 1.543 110.170 108.800 -0.289 0.000 2.550 380 G HA2 -0.319 3.649 3.960 0.013 0.000 0.222 380 G HA3 -0.319 3.649 3.960 0.013 0.000 0.222 380 G C 0.813 175.311 174.900 -0.670 0.000 1.113 380 G CA 1.326 46.238 45.100 -0.313 0.000 0.748 380 G HN 0.967 nan 8.290 nan 0.000 0.585 381 D N -1.906 118.137 120.400 -0.595 0.000 2.424 381 D HA 0.085 4.733 4.640 0.013 0.000 0.220 381 D C 0.261 176.215 176.300 -0.576 0.000 1.150 381 D CA -1.147 52.439 54.000 -0.691 0.000 0.831 381 D CB -0.537 40.017 40.800 -0.409 0.000 0.981 381 D HN 0.381 nan 8.370 nan 0.000 0.500 382 Y N 0.171 120.378 120.300 -0.155 0.000 3.978 382 Y HA -0.316 4.242 4.550 0.012 0.000 0.219 382 Y C 1.859 177.694 175.900 -0.108 0.000 1.153 382 Y CA 0.247 58.277 58.100 -0.117 0.000 1.718 382 Y CB -2.956 35.441 38.460 -0.104 0.000 1.541 382 Y HN 0.308 nan 8.280 nan 0.000 0.640 383 S N -0.724 114.946 115.700 -0.050 0.000 2.425 383 S HA 0.144 4.621 4.470 0.013 0.000 0.225 383 S C 0.715 175.292 174.600 -0.040 0.000 1.024 383 S CA 0.845 59.013 58.200 -0.053 0.000 0.951 383 S CB 0.551 63.693 63.200 -0.096 0.000 0.796 383 S HN 0.677 nan 8.310 nan 0.000 0.498 384 K N -0.742 119.622 120.400 -0.061 0.000 2.617 384 K HA 0.733 5.061 4.320 0.013 0.000 0.293 384 K C -1.198 175.361 176.600 -0.068 0.000 1.034 384 K CA -0.860 55.399 56.287 -0.047 0.000 0.884 384 K CB 0.865 33.335 32.500 -0.049 0.000 1.541 384 K HN 0.066 nan 8.250 nan 0.000 0.409 385 A N 0.721 123.531 122.820 -0.016 0.000 2.332 385 A HA 0.540 4.867 4.320 0.013 0.000 0.258 385 A C -0.724 176.858 177.584 -0.003 0.000 1.087 385 A CA -0.524 51.532 52.037 0.033 0.000 0.802 385 A CB -0.299 18.757 19.000 0.094 0.000 1.042 385 A HN 0.454 nan 8.150 nan 0.000 0.489 386 F N 0.399 120.383 119.950 0.057 0.000 2.572 386 F HA 0.115 4.650 4.527 0.013 0.000 0.370 386 F C 1.335 177.190 175.800 0.092 0.000 1.103 386 F CA 0.324 58.377 58.000 0.089 0.000 1.286 386 F CB 0.694 39.765 39.000 0.118 0.000 1.105 386 F HN 0.542 nan 8.300 nan 0.000 0.583 387 L N 3.909 125.266 121.223 0.224 0.000 2.127 387 L HA 0.141 4.489 4.340 0.013 0.000 0.203 387 L C 0.309 177.163 176.870 -0.025 0.000 1.080 387 L CA 1.381 56.252 54.840 0.052 0.000 0.768 387 L CB -0.150 41.852 42.059 -0.095 0.000 0.924 387 L HN 0.353 nan 8.230 nan 0.000 0.444 388 L N 0.217 121.419 121.223 -0.034 0.000 2.375 388 L HA 0.276 4.624 4.340 0.013 0.000 0.271 388 L C 0.214 177.072 176.870 -0.020 0.000 1.107 388 L CA -0.524 54.195 54.840 -0.203 0.000 0.806 388 L CB 0.590 42.280 42.059 -0.615 0.000 1.146 388 L HN 0.096 nan 8.230 nan 0.000 0.447 389 Q N 1.146 120.937 119.800 -0.016 0.000 2.352 389 Q HA 0.237 4.584 4.340 0.013 0.000 0.260 389 Q C -0.145 175.863 176.000 0.014 0.000 0.976 389 Q CA -0.100 55.720 55.803 0.029 0.000 0.881 389 Q CB 1.174 29.934 28.738 0.038 0.000 1.235 389 Q HN 0.713 nan 8.270 nan 0.000 0.419 390 T N -1.954 112.629 114.554 0.048 0.000 2.942 390 T HA 0.741 5.099 4.350 0.013 0.000 0.289 390 T C -0.095 174.643 174.700 0.064 0.000 1.044 390 T CA -0.899 61.246 62.100 0.074 0.000 1.023 390 T CB 1.386 70.311 68.868 0.096 0.000 1.123 390 T HN 0.438 nan 8.240 nan 0.000 0.512 391 V N -1.736 118.233 119.914 0.092 0.000 3.074 391 V HA 0.710 4.838 4.120 0.013 0.000 0.314 391 V C -0.643 175.466 176.094 0.025 0.000 1.117 391 V CA -1.214 61.115 62.300 0.050 0.000 1.014 391 V CB 1.545 33.394 31.823 0.044 0.000 1.057 391 V HN 0.966 nan 8.190 nan 0.000 0.438 392 D N 0.600 120.971 120.400 -0.047 0.000 2.372 392 D HA 0.605 5.253 4.640 0.013 0.000 0.243 392 D C 0.202 176.295 176.300 -0.345 0.000 1.121 392 D CA 1.364 55.288 54.000 -0.126 0.000 0.898 392 D CB 1.304 42.045 40.800 -0.098 0.000 1.202 392 D HN 1.189 nan 8.370 nan 0.000 0.428 393 G N 1.758 110.209 108.800 -0.582 0.000 2.690 393 G HA2 0.202 4.170 3.960 0.013 0.000 0.291 393 G HA3 0.202 4.170 3.960 0.013 0.000 0.291 393 G C 0.321 174.866 174.900 -0.592 0.000 1.403 393 G CA -0.602 43.778 45.100 -1.201 0.000 0.864 393 G HN 0.491 nan 8.290 nan 0.000 0.480 394 K N -0.530 119.623 120.400 -0.412 0.000 2.034 394 K HA -0.148 4.180 4.320 0.013 0.000 0.214 394 K C 0.278 176.766 176.600 -0.187 0.000 1.051 394 K CA 1.054 57.199 56.287 -0.237 0.000 0.931 394 K CB -0.253 32.104 32.500 -0.238 0.000 0.715 394 K HN 0.543 nan 8.250 nan 0.000 0.446 395 H N 1.967 121.147 119.070 0.184 0.000 3.205 395 H HA 0.013 4.576 4.556 0.012 0.000 0.262 395 H C 0.872 176.321 175.328 0.202 0.000 1.333 395 H CA -0.059 56.111 56.048 0.203 0.000 1.499 395 H CB 1.141 31.045 29.762 0.237 0.000 1.609 395 H HN 0.341 nan 8.280 nan 0.000 0.498 396 Q N 1.675 121.567 119.800 0.154 0.000 2.308 396 Q HA -0.140 4.207 4.340 0.013 0.000 0.209 396 Q C 1.187 177.256 176.000 0.116 0.000 0.985 396 Q CA 1.261 57.126 55.803 0.104 0.000 0.881 396 Q CB 0.112 28.879 28.738 0.049 0.000 0.917 396 Q HN 0.758 nan 8.270 nan 0.000 0.443 397 D N -1.058 119.423 120.400 0.135 0.000 2.350 397 D HA 0.007 4.654 4.640 0.013 0.000 0.213 397 D C 0.706 177.049 176.300 0.073 0.000 1.031 397 D CA -0.001 54.053 54.000 0.090 0.000 0.861 397 D CB 0.127 40.975 40.800 0.079 0.000 0.926 397 D HN 0.148 nan 8.370 nan 0.000 0.520 398 L N 0.233 121.533 121.223 0.130 0.000 2.387 398 L HA 0.361 4.709 4.340 0.013 0.000 0.266 398 L C 0.487 177.393 176.870 0.059 0.000 1.059 398 L CA -0.945 53.917 54.840 0.037 0.000 0.801 398 L CB 1.264 43.304 42.059 -0.032 0.000 1.223 398 L HN -0.309 nan 8.230 nan 0.000 0.456 399 K N 1.629 121.980 120.400 -0.081 0.000 2.235 399 K HA 0.427 4.755 4.320 0.013 0.000 0.266 399 K C -1.286 175.372 176.600 0.097 0.000 0.980 399 K CA -0.419 55.868 56.287 -0.000 0.000 0.849 399 K CB 1.435 33.790 32.500 -0.241 0.000 1.098 399 K HN 0.245 nan 8.250 nan 0.000 0.445 400 Y N 2.342 122.725 120.300 0.138 0.000 2.409 400 Y HA 0.491 5.048 4.550 0.012 0.000 0.339 400 Y C 0.762 176.727 175.900 0.108 0.000 1.033 400 Y CA -1.059 57.128 58.100 0.145 0.000 1.094 400 Y CB 1.280 39.800 38.460 0.100 0.000 1.210 400 Y HN 0.427 nan 8.280 nan 0.000 0.456 401 I N -0.789 119.902 120.570 0.201 0.000 2.846 401 I HA 0.819 4.997 4.170 0.013 0.000 0.307 401 I C -0.243 175.924 176.117 0.083 0.000 1.053 401 I CA -1.071 60.260 61.300 0.052 0.000 1.050 401 I CB 2.254 40.169 38.000 -0.142 0.000 1.239 401 I HN 0.533 nan 8.210 nan 0.000 0.439 402 S N 2.059 117.788 115.700 0.048 0.000 2.669 402 S HA 0.522 4.999 4.470 0.013 0.000 0.270 402 S C -2.043 172.605 174.600 0.080 0.000 1.225 402 S CA -1.129 57.111 58.200 0.067 0.000 0.991 402 S CB 1.154 64.381 63.200 0.044 0.000 0.987 402 S HN 0.579 nan 8.310 nan 0.000 0.552 403 P HA -0.060 nan 4.420 nan 0.000 0.218 403 P C 1.355 178.713 177.300 0.097 0.000 1.149 403 P CA 1.068 64.324 63.100 0.259 0.000 0.817 403 P CB 0.064 31.897 31.700 0.223 0.000 0.785 404 E N -0.885 119.341 120.200 0.044 0.000 2.072 404 E HA -0.140 4.218 4.350 0.013 0.000 0.191 404 E C 1.421 177.973 176.600 -0.080 0.000 0.985 404 E CA 1.475 57.850 56.400 -0.041 0.000 0.801 404 E CB -0.338 29.365 29.700 0.004 0.000 0.750 404 E HN 0.114 nan 8.360 nan 0.000 0.452 405 T N 0.858 115.390 114.554 -0.036 0.000 2.821 405 T HA -0.167 4.191 4.350 0.013 0.000 0.267 405 T C 1.668 176.314 174.700 -0.090 0.000 1.046 405 T CA 1.368 63.445 62.100 -0.039 0.000 1.139 405 T CB -0.193 68.634 68.868 -0.069 0.000 0.871 405 T HN 0.171 nan 8.240 nan 0.000 0.454 406 M N 1.223 120.765 119.600 -0.096 0.000 2.117 406 M HA -0.036 4.452 4.480 0.013 0.000 0.262 406 M C 2.022 178.219 176.300 -0.173 0.000 1.065 406 M CA 1.392 56.608 55.300 -0.140 0.000 1.114 406 M CB -0.553 31.997 32.600 -0.082 0.000 1.361 406 M HN 0.047 nan 8.290 nan 0.000 0.408 407 V N 0.329 120.101 119.914 -0.237 0.000 2.515 407 V HA -0.174 3.954 4.120 0.013 0.000 0.250 407 V C 2.557 178.495 176.094 -0.259 0.000 1.058 407 V CA 1.545 63.568 62.300 -0.462 0.000 1.064 407 V CB -1.604 29.684 31.823 -0.890 0.000 0.675 407 V HN 0.633 nan 8.190 nan 0.000 0.461 408 A N -0.151 122.574 122.820 -0.158 0.000 1.908 408 A HA -0.172 4.156 4.320 0.013 0.000 0.218 408 A C 2.226 179.802 177.584 -0.014 0.000 1.181 408 A CA 1.792 53.776 52.037 -0.088 0.000 0.627 408 A CB -0.477 18.518 19.000 -0.008 0.000 0.818 408 A HN 0.493 nan 8.150 nan 0.000 0.445 409 L N -0.879 120.331 121.223 -0.021 0.000 2.005 409 L HA -0.159 4.189 4.340 0.013 0.000 0.207 409 L C 2.576 179.417 176.870 -0.049 0.000 1.072 409 L CA 1.190 55.928 54.840 -0.171 0.000 0.744 409 L CB -0.490 41.106 42.059 -0.772 0.000 0.895 409 L HN 0.363 nan 8.230 nan 0.000 0.433 410 L N -0.476 120.764 121.223 0.028 0.000 2.127 410 L HA -0.192 4.156 4.340 0.013 0.000 0.211 410 L C 2.373 179.415 176.870 0.286 0.000 1.089 410 L CA 1.750 56.776 54.840 0.311 0.000 0.757 410 L CB -0.746 41.492 42.059 0.297 0.000 0.899 410 L HN 0.461 nan 8.230 nan 0.000 0.434 411 T N -3.573 111.082 114.554 0.169 0.000 3.169 411 T HA 0.240 4.598 4.350 0.013 0.000 0.250 411 T C 1.351 176.110 174.700 0.098 0.000 1.111 411 T CA 0.313 62.506 62.100 0.156 0.000 1.010 411 T CB 0.228 69.158 68.868 0.105 0.000 0.984 411 T HN 0.467 nan 8.240 nan 0.000 0.537 412 G N 2.225 111.099 108.800 0.123 0.000 2.160 412 G HA2 -0.351 3.616 3.960 0.013 0.000 0.251 412 G HA3 -0.351 3.616 3.960 0.013 0.000 0.251 412 G C 0.642 175.542 174.900 0.001 0.000 1.008 412 G CA 0.526 45.690 45.100 0.106 0.000 0.724 412 G HN 0.644 nan 8.290 nan 0.000 0.514 413 K N -0.582 119.741 120.400 -0.129 0.000 2.280 413 K HA 0.094 4.422 4.320 0.013 0.000 0.202 413 K C 0.983 177.273 176.600 -0.517 0.000 1.047 413 K CA 1.210 57.269 56.287 -0.380 0.000 0.942 413 K CB -0.167 31.961 32.500 -0.619 0.000 0.739 413 K HN 0.422 nan 8.250 nan 0.000 0.457 414 F N 0.203 120.156 119.950 0.005 0.000 2.735 414 F HA 0.148 4.683 4.527 0.013 0.000 0.304 414 F C 1.650 177.480 175.800 0.051 0.000 1.119 414 F CA -0.273 57.736 58.000 0.015 0.000 1.280 414 F CB 0.591 39.584 39.000 -0.012 0.000 0.994 414 F HN -0.003 nan 8.300 nan 0.000 0.520 415 S N 0.451 116.253 115.700 0.169 0.000 2.419 415 S HA -0.239 4.239 4.470 0.013 0.000 0.235 415 S C 1.856 176.529 174.600 0.121 0.000 1.019 415 S CA 1.587 59.877 58.200 0.151 0.000 0.982 415 S CB -0.605 62.659 63.200 0.107 0.000 0.789 415 S HN 0.575 nan 8.310 nan 0.000 0.490 416 N N 1.350 120.112 118.700 0.104 0.000 2.463 416 N HA 0.087 4.835 4.740 0.013 0.000 0.181 416 N C 1.349 176.915 175.510 0.094 0.000 1.078 416 N CA 0.677 53.776 53.050 0.083 0.000 0.902 416 N CB -0.303 38.220 38.487 0.061 0.000 0.970 416 N HN 0.569 nan 8.380 nan 0.000 0.451 417 I N -0.307 120.341 120.570 0.131 0.000 4.197 417 I HA 0.120 4.298 4.170 0.013 0.000 0.307 417 I C -0.144 176.043 176.117 0.116 0.000 1.236 417 I CA 0.102 61.473 61.300 0.118 0.000 1.321 417 I CB 0.901 38.985 38.000 0.140 0.000 1.309 417 I HN -0.191 nan 8.210 nan 0.000 0.450 418 V N 2.404 122.413 119.914 0.158 0.000 2.334 418 V HA 0.041 4.169 4.120 0.013 0.000 0.267 418 V C 0.607 176.806 176.094 0.175 0.000 1.040 418 V CA 0.053 62.451 62.300 0.163 0.000 0.866 418 V CB 1.140 33.081 31.823 0.196 0.000 1.019 418 V HN 0.217 nan 8.190 nan 0.000 0.468 419 D N 4.296 124.773 120.400 0.130 0.000 2.103 419 D HA -0.018 4.629 4.640 0.013 0.000 0.199 419 D C 0.579 176.941 176.300 0.104 0.000 0.978 419 D CA 1.464 55.525 54.000 0.102 0.000 0.829 419 D CB 0.409 41.249 40.800 0.067 0.000 0.981 419 D HN 0.594 nan 8.370 nan 0.000 0.464 420 K N -1.027 119.447 120.400 0.123 0.000 2.523 420 K HA 0.406 4.734 4.320 0.013 0.000 0.257 420 K C -1.310 175.400 176.600 0.183 0.000 0.932 420 K CA -0.875 55.458 56.287 0.076 0.000 0.812 420 K CB 2.388 34.907 32.500 0.030 0.000 1.326 420 K HN 0.078 nan 8.250 nan 0.000 0.433 421 F N -1.438 118.550 119.950 0.063 0.000 2.588 421 F HA 0.740 5.274 4.527 0.012 0.000 0.310 421 F C -1.228 174.588 175.800 0.028 0.000 1.082 421 F CA -1.250 56.779 58.000 0.048 0.000 0.929 421 F CB 1.209 40.233 39.000 0.039 0.000 1.254 421 F HN 0.093 nan 8.300 nan 0.000 0.455 422 V N 4.096 124.092 119.914 0.136 0.000 2.487 422 V HA 0.424 4.552 4.120 0.013 0.000 0.298 422 V C -0.135 175.959 176.094 -0.000 0.000 1.028 422 V CA -0.781 61.521 62.300 0.002 0.000 0.860 422 V CB 1.807 33.610 31.823 -0.034 0.000 0.991 422 V HN 0.754 nan 8.190 nan 0.000 0.427 423 I N 4.827 125.405 120.570 0.013 0.000 2.297 423 I HA 0.307 4.484 4.170 0.013 0.000 0.291 423 I C -0.352 175.671 176.117 -0.158 0.000 1.033 423 I CA -0.517 60.781 61.300 -0.004 0.000 1.253 423 I CB 1.510 39.578 38.000 0.113 0.000 1.396 423 I HN 0.290 nan 8.210 nan 0.000 0.476 424 V N 5.598 125.323 119.914 -0.314 0.000 2.334 424 V HA 0.131 4.259 4.120 0.013 0.000 0.267 424 V C 0.111 175.981 176.094 -0.373 0.000 1.040 424 V CA -0.432 61.634 62.300 -0.391 0.000 0.866 424 V CB 1.174 32.650 31.823 -0.577 0.000 1.019 424 V HN 0.614 nan 8.190 nan 0.000 0.468 425 D N 4.592 124.746 120.400 -0.410 0.000 2.347 425 D HA 0.143 4.790 4.640 0.013 0.000 0.235 425 D C 0.813 176.870 176.300 -0.405 0.000 1.149 425 D CA -0.464 53.191 54.000 -0.574 0.000 0.850 425 D CB 1.346 41.977 40.800 -0.282 0.000 1.061 425 D HN 0.729 nan 8.370 nan 0.000 0.487 426 C N 3.641 122.742 119.300 -0.331 0.000 2.614 426 C HA 0.444 4.911 4.460 0.013 0.000 0.299 426 C C 1.006 175.870 174.990 -0.211 0.000 1.293 426 C CA -0.923 57.983 59.018 -0.187 0.000 1.713 426 C CB -1.253 26.454 27.740 -0.054 0.000 1.890 426 C HN 0.375 nan 8.230 nan 0.000 0.602 427 R N -0.061 120.258 120.500 -0.302 0.000 2.649 427 R HA 0.370 4.718 4.340 0.013 0.000 0.270 427 R C -0.406 175.632 176.300 -0.438 0.000 1.105 427 R CA -0.269 55.582 56.100 -0.414 0.000 1.193 427 R CB 0.319 30.392 30.300 -0.377 0.000 1.120 427 R HN 0.341 nan 8.270 nan 0.000 0.561 428 Y N 0.608 120.532 120.300 -0.627 0.000 2.379 428 Y HA 0.068 4.624 4.550 0.011 0.000 0.337 428 Y C -1.327 174.124 175.900 -0.748 0.000 1.238 428 Y CA -2.427 55.092 58.100 -0.970 0.000 1.405 428 Y CB -0.372 37.527 38.460 -0.936 0.000 1.310 428 Y HN 0.460 nan 8.280 nan 0.000 0.569 429 P HA -0.255 nan 4.420 nan 0.000 0.216 429 P C 1.292 178.539 177.300 -0.088 0.000 1.157 429 P CA 2.381 65.370 63.100 -0.185 0.000 0.880 429 P CB -0.232 31.428 31.700 -0.067 0.000 0.791 430 Y N -0.209 120.047 120.300 -0.075 0.000 2.274 430 Y HA -0.103 4.453 4.550 0.011 0.000 0.290 430 Y C 1.853 177.582 175.900 -0.285 0.000 1.145 430 Y CA 0.951 58.958 58.100 -0.155 0.000 1.203 430 Y CB -1.762 36.602 38.460 -0.161 0.000 0.984 430 Y HN 0.043 nan 8.280 nan 0.000 0.533 431 E N -0.240 119.521 120.200 -0.732 0.000 2.072 431 E HA -0.207 4.151 4.350 0.013 0.000 0.191 431 E C 1.864 178.280 176.600 -0.308 0.000 0.985 431 E CA 1.362 57.440 56.400 -0.536 0.000 0.801 431 E CB -0.498 28.843 29.700 -0.599 0.000 0.750 431 E HN 0.621 nan 8.360 nan 0.000 0.452 432 Y N 2.240 122.316 120.300 -0.374 0.000 2.181 432 Y HA -0.210 4.348 4.550 0.012 0.000 0.288 432 Y C 1.779 177.616 175.900 -0.105 0.000 1.146 432 Y CA 1.817 59.753 58.100 -0.273 0.000 1.164 432 Y CB 0.053 38.324 38.460 -0.316 0.000 0.982 432 Y HN -0.019 nan 8.280 nan 0.000 0.515 433 E N -0.828 119.349 120.200 -0.039 0.000 2.268 433 E HA -0.106 4.251 4.350 0.013 0.000 0.195 433 E C 2.104 178.633 176.600 -0.119 0.000 0.995 433 E CA 0.777 57.147 56.400 -0.051 0.000 0.836 433 E CB -0.355 29.366 29.700 0.036 0.000 0.763 433 E HN 0.600 nan 8.360 nan 0.000 0.491 434 G N 0.613 109.302 108.800 -0.184 0.000 2.920 434 G HA2 0.275 4.243 3.960 0.013 0.000 0.208 434 G HA3 0.275 4.243 3.960 0.013 0.000 0.208 434 G C 0.415 175.184 174.900 -0.218 0.000 1.159 434 G CA 0.286 45.266 45.100 -0.199 0.000 0.784 434 G HN 0.337 nan 8.290 nan 0.000 0.535 435 G N 0.506 109.130 108.800 -0.293 0.000 2.380 435 G HA2 0.395 4.363 3.960 0.013 0.000 0.250 435 G HA3 0.395 4.363 3.960 0.013 0.000 0.250 435 G C -0.912 173.584 174.900 -0.674 0.000 1.578 435 G CA -0.440 44.441 45.100 -0.364 0.000 0.974 435 G HN 0.768 nan 8.290 nan 0.000 0.680 436 H N 0.889 119.658 119.070 -0.502 0.000 2.960 436 H HA 0.671 5.235 4.556 0.013 0.000 0.338 436 H C -0.550 174.809 175.328 0.052 0.000 1.261 436 H CA -1.177 54.583 56.048 -0.479 0.000 1.136 436 H CB 1.536 30.932 29.762 -0.610 0.000 1.875 436 H HN 0.447 nan 8.280 nan 0.000 0.550 437 I N 1.713 122.471 120.570 0.314 0.000 2.529 437 I HA 0.046 4.224 4.170 0.013 0.000 0.284 437 I C 0.584 176.867 176.117 0.276 0.000 1.082 437 I CA -0.252 61.212 61.300 0.273 0.000 1.406 437 I CB 0.551 38.576 38.000 0.041 0.000 1.405 437 I HN 0.272 nan 8.210 nan 0.000 0.548 438 K N 3.988 124.530 120.400 0.236 0.000 2.511 438 K HA -0.007 4.321 4.320 0.013 0.000 0.280 438 K C 1.021 177.747 176.600 0.210 0.000 1.008 438 K CA 1.203 57.609 56.287 0.199 0.000 1.050 438 K CB 0.200 32.803 32.500 0.171 0.000 0.889 438 K HN 0.996 nan 8.250 nan 0.000 0.484 439 T N -1.902 112.763 114.554 0.186 0.000 7.013 439 T HA -0.252 4.106 4.350 0.013 0.000 0.288 439 T C 0.303 175.064 174.700 0.101 0.000 2.146 439 T CA 0.563 62.733 62.100 0.117 0.000 3.498 439 T CB -1.660 67.245 68.868 0.060 0.000 1.517 439 T HN 0.769 nan 8.240 nan 0.000 1.113 440 A N 1.235 124.159 122.820 0.174 0.000 2.483 440 A HA 0.612 4.940 4.320 0.013 0.000 0.238 440 A C 0.795 178.389 177.584 0.015 0.000 1.070 440 A CA 0.050 52.158 52.037 0.117 0.000 0.770 440 A CB 0.377 19.518 19.000 0.234 0.000 1.008 440 A HN 1.867 nan 8.150 nan 0.000 0.497 441 V N 1.104 120.907 119.914 -0.184 0.000 2.459 441 V HA 0.443 4.570 4.120 0.013 0.000 0.295 441 V C 0.081 175.828 176.094 -0.580 0.000 1.029 441 V CA -0.955 61.097 62.300 -0.414 0.000 0.874 441 V CB 1.418 32.861 31.823 -0.634 0.000 0.985 441 V HN 0.874 nan 8.190 nan 0.000 0.438 442 N N 4.196 122.369 118.700 -0.878 0.000 2.415 442 N HA 0.442 5.190 4.740 0.013 0.000 0.246 442 N C -0.846 174.328 175.510 -0.560 0.000 1.078 442 N CA -0.463 52.029 53.050 -0.930 0.000 0.942 442 N CB 0.587 38.161 38.487 -1.521 0.000 1.140 442 N HN 0.785 nan 8.380 nan 0.000 0.501 443 L N 6.511 127.494 121.223 -0.400 0.000 2.594 443 L HA 0.338 4.685 4.340 0.013 0.000 0.245 443 L C -1.601 175.205 176.870 -0.108 0.000 1.460 443 L CA -1.251 53.447 54.840 -0.236 0.000 0.865 443 L CB 1.504 43.424 42.059 -0.231 0.000 1.131 443 L HN 0.447 nan 8.230 nan 0.000 0.506 444 P HA -0.086 nan 4.420 nan 0.000 0.222 444 P C 0.470 177.897 177.300 0.212 0.000 1.153 444 P CA 0.818 63.963 63.100 0.074 0.000 0.798 444 P CB 0.673 32.379 31.700 0.010 0.000 0.796 445 L N 0.548 121.876 121.223 0.176 0.000 2.312 445 L HA 0.213 4.560 4.340 0.013 0.000 0.281 445 L C 1.857 178.710 176.870 -0.028 0.000 1.070 445 L CA -0.542 54.342 54.840 0.072 0.000 0.805 445 L CB 0.893 42.975 42.059 0.038 0.000 1.174 445 L HN -0.162 nan 8.230 nan 0.000 0.434 446 E N 2.547 122.646 120.200 -0.169 0.000 2.085 446 E HA -0.254 4.104 4.350 0.013 0.000 0.194 446 E C 1.918 178.461 176.600 -0.096 0.000 0.994 446 E CA 1.549 57.730 56.400 -0.366 0.000 0.801 446 E CB -0.004 29.081 29.700 -1.025 0.000 0.743 446 E HN 0.597 nan 8.360 nan 0.000 0.453 447 R N 0.995 121.457 120.500 -0.063 0.000 2.120 447 R HA -0.127 4.221 4.340 0.013 0.000 0.234 447 R C 1.249 177.597 176.300 0.080 0.000 1.123 447 R CA 1.607 57.732 56.100 0.042 0.000 0.975 447 R CB -0.216 30.088 30.300 0.006 0.000 0.866 447 R HN 0.067 nan 8.270 nan 0.000 0.446 448 D N 1.271 121.706 120.400 0.058 0.000 2.194 448 D HA 0.028 4.676 4.640 0.013 0.000 0.204 448 D C 1.973 178.343 176.300 0.117 0.000 0.964 448 D CA 1.396 55.440 54.000 0.073 0.000 0.846 448 D CB -0.044 40.778 40.800 0.036 0.000 0.962 448 D HN 0.387 nan 8.370 nan 0.000 0.490 449 A N 1.007 123.901 122.820 0.123 0.000 1.930 449 A HA -0.181 4.147 4.320 0.013 0.000 0.217 449 A C 2.100 179.832 177.584 0.247 0.000 1.175 449 A CA 1.402 53.542 52.037 0.171 0.000 0.627 449 A CB -0.448 18.674 19.000 0.204 0.000 0.815 449 A HN 0.186 nan 8.150 nan 0.000 0.443 450 E N -0.407 119.967 120.200 0.290 0.000 2.072 450 E HA -0.162 4.196 4.350 0.013 0.000 0.191 450 E C 2.244 178.940 176.600 0.160 0.000 0.985 450 E CA 1.217 57.766 56.400 0.249 0.000 0.801 450 E CB -0.134 29.748 29.700 0.303 0.000 0.750 450 E HN 0.570 nan 8.360 nan 0.000 0.452 451 S N -0.377 115.412 115.700 0.149 0.000 2.356 451 S HA -0.187 4.291 4.470 0.013 0.000 0.223 451 S C 1.766 176.425 174.600 0.100 0.000 1.032 451 S CA 1.250 59.511 58.200 0.101 0.000 1.005 451 S CB -0.484 62.772 63.200 0.093 0.000 0.867 451 S HN 0.445 nan 8.310 nan 0.000 0.449 452 F N 1.456 121.411 119.950 0.008 0.000 2.171 452 F HA 0.094 4.629 4.527 0.013 0.000 0.300 452 F C 1.746 177.540 175.800 -0.010 0.000 1.090 452 F CA 1.464 59.455 58.000 -0.014 0.000 1.293 452 F CB -0.093 38.885 39.000 -0.036 0.000 1.013 452 F HN 0.211 nan 8.300 nan 0.000 0.486 453 L N -0.957 120.379 121.223 0.189 0.000 2.253 453 L HA 0.018 4.365 4.340 0.013 0.000 0.205 453 L C 1.732 178.697 176.870 0.157 0.000 1.078 453 L CA 0.567 55.484 54.840 0.127 0.000 0.805 453 L CB -0.196 41.895 42.059 0.053 0.000 0.963 453 L HN 0.113 nan 8.230 nan 0.000 0.459 454 L N -0.984 120.292 121.223 0.088 0.000 2.701 454 L HA 0.096 4.444 4.340 0.013 0.000 0.238 454 L C 2.230 179.044 176.870 -0.093 0.000 1.106 454 L CA 0.079 54.918 54.840 -0.001 0.000 0.898 454 L CB 0.094 42.184 42.059 0.051 0.000 1.188 454 L HN 0.097 nan 8.230 nan 0.000 0.508 455 K N 0.287 120.648 120.400 -0.064 0.000 2.026 455 K HA -0.097 4.231 4.320 0.013 0.000 0.208 455 K C 0.886 177.409 176.600 -0.129 0.000 1.048 455 K CA 1.224 57.466 56.287 -0.075 0.000 0.929 455 K CB 0.163 32.632 32.500 -0.051 0.000 0.713 455 K HN 0.089 nan 8.250 nan 0.000 0.439 456 S N 1.239 116.841 115.700 -0.163 0.000 2.279 456 S HA 0.342 4.819 4.470 0.013 0.000 0.176 456 S C -2.753 171.712 174.600 -0.224 0.000 1.554 456 S CA -1.651 56.436 58.200 -0.189 0.000 1.242 456 S CB 0.886 63.993 63.200 -0.153 0.000 1.163 456 S HN 0.025 nan 8.310 nan 0.000 0.449 457 P HA -0.010 nan 4.420 nan 0.000 0.261 457 P C -0.651 176.539 177.300 -0.184 0.000 1.158 457 P CA 0.048 62.934 63.100 -0.356 0.000 0.758 457 P CB 0.112 31.266 31.700 -0.909 0.000 0.763 458 I N 2.810 123.368 120.570 -0.021 0.000 2.421 458 I HA 0.257 4.435 4.170 0.013 0.000 0.291 458 I C 0.856 176.966 176.117 -0.012 0.000 1.089 458 I CA 0.489 61.799 61.300 0.017 0.000 1.354 458 I CB -0.179 37.908 38.000 0.145 0.000 1.413 458 I HN 0.299 nan 8.210 nan 0.000 0.513 459 A N 9.197 131.999 122.820 -0.031 0.000 2.320 459 A HA 0.893 5.220 4.320 0.013 0.000 0.334 459 A C -2.444 175.140 177.584 0.001 0.000 1.147 459 A CA -1.489 50.535 52.037 -0.021 0.000 0.820 459 A CB 0.643 19.627 19.000 -0.026 0.000 1.218 459 A HN 0.492 nan 8.150 nan 0.000 0.482 460 P HA 0.164 nan 4.420 nan 0.000 0.276 460 P C 1.143 178.449 177.300 0.010 0.000 1.252 460 P CA -0.218 62.893 63.100 0.019 0.000 0.802 460 P CB 0.763 32.477 31.700 0.023 0.000 1.035 461 C N -0.013 119.296 119.300 0.016 0.000 2.413 461 C HA -0.005 4.463 4.460 0.013 0.000 0.276 461 C C 1.397 176.391 174.990 0.007 0.000 1.248 461 C CA 1.223 60.248 59.018 0.011 0.000 1.742 461 C CB -1.855 25.895 27.740 0.017 0.000 2.017 461 C HN 0.741 nan 8.230 nan 0.000 0.481 462 S N -0.527 115.179 115.700 0.010 0.000 2.740 462 S HA 0.656 5.133 4.470 0.013 0.000 0.300 462 S C 0.057 174.658 174.600 0.002 0.000 1.147 462 S CA -0.767 57.436 58.200 0.005 0.000 0.871 462 S CB 0.835 64.040 63.200 0.009 0.000 1.173 462 S HN 0.373 nan 8.310 nan 0.000 0.510 463 L N 0.516 121.737 121.223 -0.003 0.000 2.599 463 L HA 0.177 4.524 4.340 0.013 0.000 0.230 463 L C 0.947 177.812 176.870 -0.007 0.000 1.141 463 L CA 0.427 55.260 54.840 -0.011 0.000 0.877 463 L CB -0.560 41.489 42.059 -0.016 0.000 1.009 463 L HN 0.641 nan 8.230 nan 0.000 0.447 464 D N 0.325 120.727 120.400 0.003 0.000 2.301 464 D HA 0.043 4.690 4.640 0.013 0.000 0.206 464 D C 0.726 177.037 176.300 0.017 0.000 0.979 464 D CA 0.658 54.663 54.000 0.009 0.000 0.874 464 D CB 0.500 41.308 40.800 0.014 0.000 0.968 464 D HN 0.299 nan 8.370 nan 0.000 0.510 465 K N 0.941 121.355 120.400 0.023 0.000 2.095 465 K HA 0.468 4.795 4.320 0.013 0.000 0.252 465 K C 0.281 176.901 176.600 0.033 0.000 0.977 465 K CA -0.508 55.801 56.287 0.037 0.000 0.900 465 K CB 1.822 34.351 32.500 0.049 0.000 1.060 465 K HN -0.175 nan 8.250 nan 0.000 0.449 466 R N 0.366 120.895 120.500 0.048 0.000 2.674 466 R HA 0.506 4.853 4.340 0.013 0.000 0.266 466 R C -0.741 175.610 176.300 0.084 0.000 1.016 466 R CA -0.947 55.182 56.100 0.047 0.000 1.062 466 R CB 1.211 31.534 30.300 0.038 0.000 1.142 466 R HN 0.192 nan 8.270 nan 0.000 0.517 467 V N 3.080 123.049 119.914 0.092 0.000 2.487 467 V HA 0.480 4.607 4.120 0.013 0.000 0.298 467 V C -0.335 175.872 176.094 0.188 0.000 1.028 467 V CA -0.560 61.830 62.300 0.151 0.000 0.860 467 V CB 1.654 33.569 31.823 0.154 0.000 0.991 467 V HN 0.560 nan 8.190 nan 0.000 0.427 468 I N 5.315 126.021 120.570 0.227 0.000 2.647 468 I HA 0.521 4.699 4.170 0.013 0.000 0.295 468 I C -0.931 175.313 176.117 0.212 0.000 1.078 468 I CA -0.633 60.806 61.300 0.232 0.000 1.048 468 I CB 2.325 40.461 38.000 0.227 0.000 1.239 468 I HN 0.313 nan 8.210 nan 0.000 0.421 469 L N 5.880 127.197 121.223 0.156 0.000 2.329 469 L HA 0.586 4.934 4.340 0.013 0.000 0.279 469 L C -0.919 175.965 176.870 0.023 0.000 1.014 469 L CA -0.882 53.940 54.840 -0.031 0.000 0.814 469 L CB 2.046 43.975 42.059 -0.217 0.000 1.257 469 L HN 0.332 nan 8.230 nan 0.000 0.424 470 I N 2.810 123.315 120.570 -0.108 0.000 2.418 470 I HA 0.389 4.566 4.170 0.013 0.000 0.287 470 I C -0.532 175.492 176.117 -0.155 0.000 1.008 470 I CA -0.320 60.987 61.300 0.012 0.000 1.104 470 I CB 1.443 39.473 38.000 0.049 0.000 1.264 470 I HN 0.318 nan 8.210 nan 0.000 0.438 471 F N 5.183 125.161 119.950 0.046 0.000 2.458 471 F HA 0.590 5.125 4.527 0.014 0.000 0.330 471 F C 0.445 176.285 175.800 0.065 0.000 1.082 471 F CA -0.280 57.718 58.000 -0.003 0.000 0.995 471 F CB 1.293 40.269 39.000 -0.039 0.000 1.170 471 F HN 0.620 nan 8.300 nan 0.000 0.478 472 H N -0.414 118.748 119.070 0.154 0.000 3.037 472 H HA 0.645 5.209 4.556 0.012 0.000 0.336 472 H C -1.542 173.823 175.328 0.060 0.000 1.323 472 H CA -1.261 54.846 56.048 0.098 0.000 1.159 472 H CB 1.047 30.844 29.762 0.059 0.000 1.882 472 H HN 0.787 nan 8.280 nan 0.000 0.535 473 C N 0.596 120.041 119.300 0.242 0.000 3.955 473 C HA 0.339 4.807 4.460 0.013 0.000 0.320 473 C C 1.906 176.999 174.990 0.172 0.000 4.237 473 C CA 0.224 59.294 59.018 0.086 0.000 1.624 473 C CB 1.313 29.063 27.740 0.017 0.000 4.845 473 C HN 1.084 nan 8.230 nan 0.000 0.538 474 E N -0.632 119.529 120.200 -0.065 0.000 2.028 474 E HA -0.063 4.295 4.350 0.013 0.000 0.190 474 E C 0.856 177.222 176.600 -0.391 0.000 0.984 474 E CA 1.828 58.056 56.400 -0.287 0.000 0.800 474 E CB -0.054 29.281 29.700 -0.608 0.000 0.758 474 E HN 0.646 nan 8.360 nan 0.000 0.448 475 F N -0.362 119.679 119.950 0.151 0.000 2.682 475 F HA 0.341 4.876 4.527 0.014 0.000 0.308 475 F C 0.681 176.580 175.800 0.164 0.000 1.093 475 F CA -0.130 57.952 58.000 0.137 0.000 1.244 475 F CB 0.739 39.810 39.000 0.117 0.000 1.052 475 F HN -0.226 nan 8.300 nan 0.000 0.573 476 S N 0.320 116.199 115.700 0.298 0.000 3.614 476 S HA -0.250 4.227 4.470 0.013 0.000 0.360 476 S C 1.597 176.398 174.600 0.335 0.000 1.023 476 S CA 0.855 59.229 58.200 0.290 0.000 1.114 476 S CB -1.453 61.929 63.200 0.304 0.000 0.907 476 S HN 0.504 nan 8.310 nan 0.000 0.470 477 S N -0.759 115.133 115.700 0.321 0.000 2.566 477 S HA 0.163 4.640 4.470 0.013 0.000 0.234 477 S C 1.519 176.301 174.600 0.303 0.000 1.075 477 S CA 0.488 58.870 58.200 0.303 0.000 0.926 477 S CB 0.222 63.569 63.200 0.243 0.000 0.811 477 S HN 0.469 nan 8.310 nan 0.000 0.518 478 E N 0.891 121.233 120.200 0.237 0.000 2.756 478 E HA 0.280 4.638 4.350 0.013 0.000 0.192 478 E C 2.151 178.821 176.600 0.117 0.000 1.022 478 E CA 0.115 56.630 56.400 0.191 0.000 1.224 478 E CB -0.506 29.297 29.700 0.171 0.000 1.252 478 E HN 0.282 nan 8.360 nan 0.000 0.494 479 R N 0.963 121.522 120.500 0.098 0.000 2.091 479 R HA -0.064 4.283 4.340 0.013 0.000 0.238 479 R C 2.356 178.671 176.300 0.026 0.000 1.136 479 R CA 1.540 57.674 56.100 0.056 0.000 0.959 479 R CB -0.575 29.740 30.300 0.025 0.000 0.856 479 R HN 0.190 nan 8.270 nan 0.000 0.437 480 G N 1.635 110.462 108.800 0.045 0.000 2.453 480 G HA2 -0.182 3.786 3.960 0.013 0.000 0.215 480 G HA3 -0.182 3.786 3.960 0.013 0.000 0.215 480 G C -0.939 173.918 174.900 -0.072 0.000 1.201 480 G CA 0.505 45.629 45.100 0.040 0.000 0.784 480 G HN 0.249 nan 8.290 nan 0.000 0.545 481 P HA -0.076 nan 4.420 nan 0.000 0.216 481 P C 1.854 178.988 177.300 -0.277 0.000 1.150 481 P CA 1.245 64.191 63.100 -0.257 0.000 0.837 481 P CB -0.037 31.436 31.700 -0.379 0.000 0.786 482 R N -0.896 119.508 120.500 -0.159 0.000 2.081 482 R HA -0.134 4.213 4.340 0.013 0.000 0.235 482 R C 2.140 178.379 176.300 -0.101 0.000 1.131 482 R CA 1.699 57.737 56.100 -0.102 0.000 0.960 482 R CB -0.748 29.535 30.300 -0.028 0.000 0.856 482 R HN 0.028 nan 8.270 nan 0.000 0.436 483 M N 0.129 119.649 119.600 -0.133 0.000 2.175 483 M HA -0.126 4.362 4.480 0.013 0.000 0.264 483 M C 2.269 178.310 176.300 -0.431 0.000 1.063 483 M CA 1.474 56.702 55.300 -0.119 0.000 1.119 483 M CB -0.612 31.979 32.600 -0.016 0.000 1.377 483 M HN 0.352 nan 8.290 nan 0.000 0.415 484 C N 0.504 119.282 119.300 -0.870 0.000 2.413 484 C HA -0.166 4.302 4.460 0.013 0.000 0.276 484 C C 2.750 177.443 174.990 -0.494 0.000 1.236 484 C CA 1.395 59.690 59.018 -1.204 0.000 1.735 484 C CB -0.951 26.263 27.740 -0.876 0.000 2.031 484 C HN 0.596 nan 8.230 nan 0.000 0.474 485 R N -0.848 119.477 120.500 -0.292 0.000 2.081 485 R HA -0.111 4.236 4.340 0.013 0.000 0.235 485 R C 2.130 178.391 176.300 -0.064 0.000 1.131 485 R CA 1.897 57.911 56.100 -0.143 0.000 0.960 485 R CB -0.776 29.463 30.300 -0.102 0.000 0.856 485 R HN 0.676 nan 8.270 nan 0.000 0.436 486 F N 1.743 121.601 119.950 -0.154 0.000 2.134 486 F HA -0.200 4.335 4.527 0.013 0.000 0.299 486 F C 1.965 177.737 175.800 -0.046 0.000 1.097 486 F CA 1.283 59.234 58.000 -0.082 0.000 1.264 486 F CB -0.086 38.874 39.000 -0.067 0.000 1.001 486 F HN -0.139 nan 8.300 nan 0.000 0.479 487 I N 0.532 120.980 120.570 -0.203 0.000 2.226 487 I HA -0.231 3.946 4.170 0.013 0.000 0.245 487 I C 2.499 178.526 176.117 -0.150 0.000 1.100 487 I CA 1.275 62.455 61.300 -0.199 0.000 1.374 487 I CB -1.380 36.661 38.000 0.067 0.000 1.057 487 I HN 0.168 nan 8.210 nan 0.000 0.413 488 R N 1.570 122.006 120.500 -0.107 0.000 2.081 488 R HA -0.200 4.147 4.340 0.013 0.000 0.235 488 R C 2.163 178.412 176.300 -0.085 0.000 1.131 488 R CA 1.817 57.884 56.100 -0.054 0.000 0.960 488 R CB -0.709 29.563 30.300 -0.046 0.000 0.856 488 R HN 0.486 nan 8.270 nan 0.000 0.436 489 E N -0.234 119.883 120.200 -0.139 0.000 2.058 489 E HA -0.239 4.119 4.350 0.013 0.000 0.194 489 E C 1.603 178.104 176.600 -0.164 0.000 0.997 489 E CA 1.175 57.496 56.400 -0.132 0.000 0.801 489 E CB 0.007 29.629 29.700 -0.130 0.000 0.746 489 E HN 0.166 nan 8.360 nan 0.000 0.450 490 R N 0.823 121.141 120.500 -0.303 0.000 2.092 490 R HA -0.087 4.260 4.340 0.013 0.000 0.231 490 R C 2.037 178.292 176.300 -0.074 0.000 1.119 490 R CA 1.181 57.139 56.100 -0.237 0.000 0.970 490 R CB -0.936 29.124 30.300 -0.398 0.000 0.864 490 R HN 0.346 nan 8.270 nan 0.000 0.440 491 D N 0.911 121.293 120.400 -0.030 0.000 2.097 491 D HA -0.101 4.546 4.640 0.013 0.000 0.195 491 D C 2.069 178.372 176.300 0.005 0.000 0.989 491 D CA 0.937 54.975 54.000 0.062 0.000 0.827 491 D CB -0.029 40.828 40.800 0.096 0.000 0.966 491 D HN 0.101 nan 8.370 nan 0.000 0.456 492 L N 0.294 121.505 121.223 -0.019 0.000 2.046 492 L HA -0.164 4.183 4.340 0.013 0.000 0.208 492 L C 2.661 179.528 176.870 -0.005 0.000 1.077 492 L CA 1.238 56.071 54.840 -0.012 0.000 0.747 492 L CB -0.444 41.617 42.059 0.003 0.000 0.896 492 L HN 0.002 nan 8.230 nan 0.000 0.432 493 A N -0.031 122.782 122.820 -0.013 0.000 1.908 493 A HA -0.161 4.166 4.320 0.013 0.000 0.218 493 A C 2.016 179.604 177.584 0.008 0.000 1.181 493 A CA 1.954 53.988 52.037 -0.006 0.000 0.627 493 A CB -0.804 18.185 19.000 -0.018 0.000 0.818 493 A HN 0.358 nan 8.150 nan 0.000 0.445 494 V N -3.190 116.738 119.914 0.024 0.000 3.577 494 V HA 0.275 4.403 4.120 0.013 0.000 0.294 494 V C 0.014 176.122 176.094 0.023 0.000 1.317 494 V CA -0.321 62.011 62.300 0.052 0.000 1.169 494 V CB -0.977 30.918 31.823 0.119 0.000 1.011 494 V HN 0.384 nan 8.190 nan 0.000 0.426 495 N N 0.734 119.414 118.700 -0.032 0.000 2.312 495 N HA 0.416 5.164 4.740 0.013 0.000 0.296 495 N C -1.452 174.026 175.510 -0.053 0.000 1.193 495 N CA -0.518 52.470 53.050 -0.104 0.000 0.773 495 N CB 2.156 40.520 38.487 -0.206 0.000 1.435 495 N HN 0.268 nan 8.380 nan 0.000 0.484 496 D N 1.271 121.631 120.400 -0.066 0.000 2.280 496 D HA 0.065 4.712 4.640 0.013 0.000 0.243 496 D C -0.129 176.173 176.300 0.004 0.000 1.129 496 D CA -0.058 53.937 54.000 -0.010 0.000 0.848 496 D CB 0.833 41.621 40.800 -0.020 0.000 1.107 496 D HN 0.381 nan 8.370 nan 0.000 0.471 497 Y N 4.784 125.048 120.300 -0.060 0.000 2.904 497 Y HA -0.023 4.534 4.550 0.013 0.000 0.336 497 Y C -1.151 174.725 175.900 -0.040 0.000 1.263 497 Y CA -0.503 57.567 58.100 -0.050 0.000 1.547 497 Y CB 0.760 39.212 38.460 -0.013 0.000 1.272 497 Y HN 0.295 nan 8.280 nan 0.000 0.596 498 P HA 0.165 nan 4.420 nan 0.000 0.269 498 P C -0.648 176.321 177.300 -0.552 0.000 1.478 498 P CA -0.085 62.414 63.100 -1.002 0.000 1.045 498 P CB 0.320 31.252 31.700 -1.280 0.000 1.512 499 S N 0.630 116.113 115.700 -0.362 0.000 2.568 499 S HA 0.356 4.834 4.470 0.013 0.000 0.282 499 S C 0.249 174.638 174.600 -0.351 0.000 1.338 499 S CA 0.284 58.282 58.200 -0.336 0.000 1.045 499 S CB 0.260 63.285 63.200 -0.292 0.000 0.873 499 S HN 0.142 nan 8.310 nan 0.000 0.516 500 L N 1.063 122.059 121.223 -0.378 0.000 2.506 500 L HA 0.350 4.698 4.340 0.013 0.000 0.257 500 L C -0.474 176.155 176.870 -0.400 0.000 0.964 500 L CA -0.746 53.884 54.840 -0.350 0.000 0.836 500 L CB 1.374 43.299 42.059 -0.224 0.000 1.384 500 L HN 0.603 nan 8.230 nan 0.000 0.410 501 Y N 0.073 120.213 120.300 -0.267 0.000 2.365 501 Y HA 0.036 4.594 4.550 0.012 0.000 0.293 501 Y C 0.300 175.775 175.900 -0.709 0.000 1.119 501 Y CA 0.746 58.536 58.100 -0.515 0.000 1.203 501 Y CB 0.162 38.231 38.460 -0.652 0.000 1.026 501 Y HN 0.315 nan 8.280 nan 0.000 0.549 502 Y N 0.505 120.861 120.300 0.093 0.000 2.658 502 Y HA 0.323 4.881 4.550 0.013 0.000 0.362 502 Y C -1.827 174.063 175.900 -0.017 0.000 1.017 502 Y CA -3.372 54.760 58.100 0.053 0.000 1.134 502 Y CB 0.344 38.865 38.460 0.103 0.000 1.144 502 Y HN -0.040 nan 8.280 nan 0.000 0.655 503 P HA -0.148 nan 4.420 nan 0.000 0.223 503 P C 0.099 177.317 177.300 -0.136 0.000 1.151 503 P CA 1.062 64.093 63.100 -0.114 0.000 0.787 503 P CB 0.808 32.385 31.700 -0.205 0.000 0.788 504 E N 0.329 120.486 120.200 -0.072 0.000 2.186 504 E HA 0.456 4.813 4.350 0.013 0.000 0.255 504 E C -0.859 175.736 176.600 -0.007 0.000 0.881 504 E CA -0.450 55.871 56.400 -0.130 0.000 0.752 504 E CB 0.593 30.206 29.700 -0.145 0.000 1.176 504 E HN -0.040 nan 8.360 nan 0.000 0.421 505 M N 3.534 123.094 119.600 -0.066 0.000 2.446 505 M HA 0.439 4.926 4.480 0.013 0.000 0.294 505 M C -1.456 174.751 176.300 -0.155 0.000 1.158 505 M CA -0.780 54.548 55.300 0.048 0.000 0.899 505 M CB 1.918 34.654 32.600 0.227 0.000 1.687 505 M HN 0.428 nan 8.290 nan 0.000 0.455 506 Y N 1.378 121.785 120.300 0.177 0.000 2.634 506 Y HA 0.674 5.232 4.550 0.012 0.000 0.340 506 Y C -0.403 175.534 175.900 0.061 0.000 1.058 506 Y CA -1.117 57.026 58.100 0.072 0.000 1.081 506 Y CB 1.706 40.192 38.460 0.043 0.000 1.295 506 Y HN 0.410 nan 8.280 nan 0.000 0.487 507 I N 2.596 123.207 120.570 0.069 0.000 2.433 507 I HA 0.203 4.381 4.170 0.013 0.000 0.292 507 I C -0.847 175.306 176.117 0.060 0.000 1.001 507 I CA -0.834 60.441 61.300 -0.042 0.000 1.119 507 I CB 1.624 39.316 38.000 -0.514 0.000 1.289 507 I HN 0.412 nan 8.210 nan 0.000 0.438 508 L N 6.885 128.197 121.223 0.149 0.000 2.385 508 L HA 0.211 4.558 4.340 0.013 0.000 0.281 508 L C 0.344 177.352 176.870 0.229 0.000 1.106 508 L CA -0.218 54.711 54.840 0.148 0.000 0.856 508 L CB 0.017 42.120 42.059 0.073 0.000 1.186 508 L HN 0.430 nan 8.230 nan 0.000 0.453 509 K N 4.611 125.184 120.400 0.288 0.000 2.453 509 K HA 0.410 4.738 4.320 0.013 0.000 0.280 509 K C 1.126 177.852 176.600 0.209 0.000 1.045 509 K CA 1.172 57.655 56.287 0.326 0.000 1.059 509 K CB 0.019 32.665 32.500 0.242 0.000 0.901 509 K HN 0.870 nan 8.250 nan 0.000 0.475 510 G N 2.477 111.408 108.800 0.218 0.000 2.217 510 G HA2 -0.205 3.763 3.960 0.013 0.000 0.246 510 G HA3 -0.205 3.763 3.960 0.013 0.000 0.246 510 G C 0.898 175.903 174.900 0.176 0.000 0.990 510 G CA 0.156 45.366 45.100 0.182 0.000 0.627 510 G HN 1.516 nan 8.290 nan 0.000 0.522 511 G N -0.889 108.011 108.800 0.166 0.000 2.641 511 G HA2 -0.118 3.850 3.960 0.013 0.000 0.254 511 G HA3 -0.118 3.850 3.960 0.013 0.000 0.254 511 G C 0.483 175.382 174.900 -0.001 0.000 1.315 511 G CA 0.875 46.049 45.100 0.123 0.000 0.907 511 G HN 1.520 nan 8.290 nan 0.000 0.572 512 Y N 1.424 121.634 120.300 -0.150 0.000 2.293 512 Y HA -0.023 4.534 4.550 0.012 0.000 0.291 512 Y C 2.876 178.640 175.900 -0.226 0.000 1.137 512 Y CA 2.505 60.498 58.100 -0.179 0.000 1.202 512 Y CB -0.088 38.311 38.460 -0.103 0.000 0.990 512 Y HN 0.553 nan 8.280 nan 0.000 0.537 513 K N 0.548 120.748 120.400 -0.333 0.000 2.113 513 K HA -0.203 4.124 4.320 0.013 0.000 0.208 513 K C 1.390 177.830 176.600 -0.265 0.000 1.047 513 K CA 1.966 57.938 56.287 -0.525 0.000 0.928 513 K CB -0.048 32.338 32.500 -0.190 0.000 0.716 513 K HN 0.384 nan 8.250 nan 0.000 0.446 514 E N -0.849 119.289 120.200 -0.103 0.000 2.340 514 E HA -0.038 4.319 4.350 0.013 0.000 0.194 514 E C 1.684 178.229 176.600 -0.091 0.000 0.996 514 E CA 0.170 56.535 56.400 -0.058 0.000 0.869 514 E CB -0.198 29.516 29.700 0.024 0.000 0.835 514 E HN 0.260 nan 8.360 nan 0.000 0.493 515 F N 0.664 120.473 119.950 -0.235 0.000 2.128 515 F HA -0.124 4.411 4.527 0.012 0.000 0.295 515 F C 2.078 177.727 175.800 -0.250 0.000 1.100 515 F CA 0.744 58.621 58.000 -0.206 0.000 1.260 515 F CB -0.215 38.654 39.000 -0.218 0.000 1.009 515 F HN -0.046 nan 8.300 nan 0.000 0.476 516 F N 3.026 122.666 119.950 -0.517 0.000 2.091 516 F HA -0.102 4.433 4.527 0.013 0.000 0.299 516 F C -0.709 174.871 175.800 -0.367 0.000 1.103 516 F CA 1.303 58.986 58.000 -0.529 0.000 1.228 516 F CB -2.000 36.547 39.000 -0.754 0.000 0.984 516 F HN -0.045 nan 8.300 nan 0.000 0.477 517 P HA -0.149 nan 4.420 nan 0.000 0.225 517 P C 1.054 178.040 177.300 -0.524 0.000 1.148 517 P CA 1.303 64.083 63.100 -0.533 0.000 0.779 517 P CB -0.047 31.493 31.700 -0.266 0.000 0.780 518 Q N -1.002 118.442 119.800 -0.593 0.000 2.226 518 Q HA 0.012 4.360 4.340 0.013 0.000 0.199 518 Q C 0.637 175.995 176.000 -1.070 0.000 0.945 518 Q CA 1.120 56.463 55.803 -0.767 0.000 0.861 518 Q CB 0.158 28.445 28.738 -0.752 0.000 0.953 518 Q HN 0.553 nan 8.270 nan 0.000 0.490 519 H N 0.075 118.768 119.070 -0.629 0.000 2.439 519 H HA 0.190 4.754 4.556 0.013 0.000 0.228 519 H C -1.771 173.430 175.328 -0.212 0.000 1.423 519 H CA -1.448 54.351 56.048 -0.415 0.000 1.386 519 H CB 1.182 30.557 29.762 -0.646 0.000 1.641 519 H HN 0.095 nan 8.280 nan 0.000 0.508 520 P HA -0.148 nan 4.420 nan 0.000 0.218 520 P C 1.206 178.580 177.300 0.124 0.000 1.148 520 P CA 1.034 64.059 63.100 -0.124 0.000 0.822 520 P CB 0.605 32.069 31.700 -0.394 0.000 0.784 521 N N -1.159 117.597 118.700 0.093 0.000 2.521 521 N HA -0.008 4.739 4.740 0.013 0.000 0.188 521 N C 0.526 175.995 175.510 -0.069 0.000 1.146 521 N CA 0.240 53.295 53.050 0.009 0.000 0.893 521 N CB -0.729 37.710 38.487 -0.079 0.000 0.975 521 N HN 0.058 nan 8.380 nan 0.000 0.451 522 F N -0.896 119.148 119.950 0.157 0.000 2.639 522 F HA 0.333 4.867 4.527 0.013 0.000 0.302 522 F C 0.221 176.200 175.800 0.298 0.000 1.097 522 F CA -0.406 57.733 58.000 0.231 0.000 1.294 522 F CB 0.205 39.399 39.000 0.324 0.000 1.027 522 F HN -0.068 nan 8.300 nan 0.000 0.550 523 C N 0.291 119.816 119.300 0.375 0.000 2.667 523 C HA 0.713 5.181 4.460 0.013 0.000 0.323 523 C C -0.317 174.724 174.990 0.085 0.000 1.214 523 C CA -0.950 58.260 59.018 0.319 0.000 1.721 523 C CB 1.613 29.678 27.740 0.541 0.000 2.275 523 C HN 0.521 nan 8.230 nan 0.000 0.491 524 E N 1.820 121.923 120.200 -0.162 0.000 2.343 524 E HA 0.408 4.765 4.350 0.013 0.000 0.288 524 E C -3.133 173.146 176.600 -0.535 0.000 0.907 524 E CA -1.072 55.170 56.400 -0.264 0.000 0.792 524 E CB 2.126 31.704 29.700 -0.204 0.000 1.275 524 E HN 0.406 nan 8.360 nan 0.000 0.402 525 P HA 0.021 nan 4.420 nan 0.000 0.275 525 P C -0.487 176.788 177.300 -0.041 0.000 1.266 525 P CA -0.304 62.726 63.100 -0.117 0.000 0.793 525 P CB 0.624 32.275 31.700 -0.082 0.000 1.074 526 Q N 0.678 120.514 119.800 0.061 0.000 3.004 526 Q HA 0.147 4.494 4.340 0.013 0.000 0.256 526 Q C -0.273 175.831 176.000 0.172 0.000 1.387 526 Q CA 0.556 56.502 55.803 0.239 0.000 0.962 526 Q CB -0.243 28.644 28.738 0.249 0.000 1.676 526 Q HN 0.359 nan 8.270 nan 0.000 0.568 527 D N -0.173 120.112 120.400 -0.192 0.000 2.643 527 D HA 0.251 4.899 4.640 0.013 0.000 0.283 527 D C -1.952 173.977 176.300 -0.617 0.000 1.242 527 D CA -0.562 53.219 54.000 -0.366 0.000 0.863 527 D CB 1.786 42.520 40.800 -0.108 0.000 1.382 527 D HN 0.111 nan 8.370 nan 0.000 0.444 528 Y N 1.452 121.450 120.300 -0.503 0.000 2.332 528 Y HA 0.449 5.006 4.550 0.012 0.000 0.325 528 Y C -1.456 174.394 175.900 -0.084 0.000 1.054 528 Y CA -0.876 57.078 58.100 -0.243 0.000 1.119 528 Y CB 1.016 39.339 38.460 -0.227 0.000 1.168 528 Y HN 0.329 nan 8.280 nan 0.000 0.439 529 R N 8.148 128.517 120.500 -0.218 0.000 2.275 529 R HA 0.542 4.889 4.340 0.013 0.000 0.326 529 R C -2.949 173.123 176.300 -0.381 0.000 0.973 529 R CA -1.923 53.980 56.100 -0.328 0.000 0.854 529 R CB 1.182 31.283 30.300 -0.331 0.000 1.156 529 R HN 0.434 nan 8.270 nan 0.000 0.487 530 P HA -0.012 nan 4.420 nan 0.000 0.272 530 P C 0.570 177.862 177.300 -0.013 0.000 1.223 530 P CA -0.185 62.759 63.100 -0.261 0.000 0.784 530 P CB 0.694 32.270 31.700 -0.208 0.000 0.923 531 M N 2.763 122.359 119.600 -0.006 0.000 2.108 531 M HA -0.201 4.286 4.480 0.013 0.000 0.261 531 M C 0.934 177.418 176.300 0.307 0.000 1.066 531 M CA 2.069 57.423 55.300 0.090 0.000 1.107 531 M CB -0.419 32.163 32.600 -0.029 0.000 1.356 531 M HN 0.289 nan 8.290 nan 0.000 0.406 532 N N -0.638 118.195 118.700 0.222 0.000 2.362 532 N HA -0.089 4.658 4.740 0.013 0.000 0.211 532 N C -0.061 175.569 175.510 0.198 0.000 1.170 532 N CA 0.009 53.187 53.050 0.212 0.000 0.828 532 N CB -1.038 37.548 38.487 0.166 0.000 1.034 532 N HN 0.395 nan 8.380 nan 0.000 0.475 533 H N 1.523 120.683 119.070 0.151 0.000 3.070 533 H HA 0.001 4.565 4.556 0.013 0.000 0.313 533 H C 0.539 175.970 175.328 0.172 0.000 0.997 533 H CA 0.753 56.888 56.048 0.145 0.000 1.438 533 H CB 0.878 30.740 29.762 0.167 0.000 1.455 533 H HN 0.326 nan 8.280 nan 0.000 0.575 534 E N 3.338 123.580 120.200 0.070 0.000 2.130 534 E HA -0.193 4.165 4.350 0.013 0.000 0.196 534 E C 1.582 178.294 176.600 0.187 0.000 0.998 534 E CA 1.356 57.818 56.400 0.104 0.000 0.806 534 E CB 0.101 29.795 29.700 -0.011 0.000 0.738 534 E HN 0.712 nan 8.360 nan 0.000 0.459 535 A N -0.338 122.728 122.820 0.410 0.000 2.238 535 A HA 0.014 4.342 4.320 0.013 0.000 0.208 535 A C 0.788 178.158 177.584 -0.356 0.000 1.177 535 A CA 0.295 52.345 52.037 0.022 0.000 0.804 535 A CB -0.014 18.956 19.000 -0.050 0.000 0.823 535 A HN 0.132 nan 8.150 nan 0.000 0.482 536 F N -0.525 119.393 119.950 -0.054 0.000 2.805 536 F HA 0.278 4.812 4.527 0.012 0.000 0.317 536 F C 1.404 177.035 175.800 -0.281 0.000 1.146 536 F CA -0.484 57.332 58.000 -0.306 0.000 1.265 536 F CB 0.365 38.969 39.000 -0.660 0.000 0.992 536 F HN 0.044 nan 8.300 nan 0.000 0.511 537 K N 0.169 120.561 120.400 -0.014 0.000 2.097 537 K HA -0.143 4.185 4.320 0.013 0.000 0.206 537 K C 1.127 177.710 176.600 -0.029 0.000 1.049 537 K CA 1.602 57.893 56.287 0.006 0.000 0.933 537 K CB -0.015 32.493 32.500 0.012 0.000 0.717 537 K HN 0.187 nan 8.250 nan 0.000 0.442 538 D N 0.964 121.321 120.400 -0.072 0.000 2.123 538 D HA -0.115 4.533 4.640 0.013 0.000 0.200 538 D C 1.774 178.042 176.300 -0.053 0.000 0.976 538 D CA 1.087 55.050 54.000 -0.063 0.000 0.831 538 D CB -0.059 40.694 40.800 -0.079 0.000 0.974 538 D HN 0.147 nan 8.370 nan 0.000 0.469 539 E N 0.863 121.002 120.200 -0.103 0.000 2.118 539 E HA -0.112 4.245 4.350 0.013 0.000 0.195 539 E C 2.123 178.749 176.600 0.043 0.000 0.992 539 E CA 0.172 56.533 56.400 -0.065 0.000 0.804 539 E CB -0.312 29.268 29.700 -0.201 0.000 0.741 539 E HN 0.245 nan 8.360 nan 0.000 0.458 540 L N 0.668 121.902 121.223 0.020 0.000 2.017 540 L HA -0.244 4.104 4.340 0.013 0.000 0.208 540 L C 1.854 178.785 176.870 0.103 0.000 1.073 540 L CA 1.644 56.625 54.840 0.236 0.000 0.745 540 L CB -0.047 42.187 42.059 0.291 0.000 0.894 540 L HN 0.032 nan 8.230 nan 0.000 0.432 541 K N -0.920 119.504 120.400 0.039 0.000 2.026 541 K HA -0.142 4.186 4.320 0.013 0.000 0.208 541 K C 1.932 178.513 176.600 -0.032 0.000 1.048 541 K CA 1.929 58.203 56.287 -0.022 0.000 0.929 541 K CB -0.406 32.069 32.500 -0.041 0.000 0.713 541 K HN 0.358 nan 8.250 nan 0.000 0.439 542 T N 1.177 115.733 114.554 0.004 0.000 2.720 542 T HA -0.186 4.171 4.350 0.013 0.000 0.268 542 T C 1.477 176.183 174.700 0.011 0.000 1.037 542 T CA 1.445 63.551 62.100 0.010 0.000 1.144 542 T CB -0.325 68.567 68.868 0.039 0.000 0.864 542 T HN 0.199 nan 8.240 nan 0.000 0.444 543 F N 1.901 121.799 119.950 -0.087 0.000 2.113 543 F HA 0.025 4.559 4.527 0.012 0.000 0.297 543 F C 2.430 178.119 175.800 -0.185 0.000 1.103 543 F CA 1.075 58.985 58.000 -0.150 0.000 1.248 543 F CB -0.164 38.678 39.000 -0.264 0.000 0.999 543 F HN -0.095 nan 8.300 nan 0.000 0.475 544 R N 0.275 120.631 120.500 -0.240 0.000 2.159 544 R HA -0.119 4.228 4.340 0.013 0.000 0.237 544 R C 2.044 178.273 176.300 -0.119 0.000 1.131 544 R CA 1.390 57.362 56.100 -0.214 0.000 0.982 544 R CB -0.608 29.633 30.300 -0.097 0.000 0.868 544 R HN 0.373 nan 8.270 nan 0.000 0.453 545 L N 0.545 121.692 121.223 -0.127 0.000 2.622 545 L HA -0.086 4.262 4.340 0.013 0.000 0.233 545 L C 1.480 178.352 176.870 0.003 0.000 1.156 545 L CA 1.002 55.845 54.840 0.005 0.000 0.866 545 L CB -0.119 41.913 42.059 -0.045 0.000 0.980 545 L HN 0.132 nan 8.230 nan 0.000 0.448 546 K N -0.615 119.665 120.400 -0.200 0.000 2.353 546 K HA 0.067 4.395 4.320 0.013 0.000 0.195 546 K C 0.922 177.358 176.600 -0.272 0.000 1.031 546 K CA 0.036 56.167 56.287 -0.260 0.000 1.079 546 K CB 0.435 32.687 32.500 -0.413 0.000 0.857 546 K HN 0.282 nan 8.250 nan 0.000 0.535 547 T N -1.364 113.051 114.554 -0.230 0.000 2.868 547 T HA 0.199 4.557 4.350 0.013 0.000 0.292 547 T C 1.004 175.616 174.700 -0.147 0.000 1.028 547 T CA -0.581 61.419 62.100 -0.166 0.000 1.059 547 T CB 1.570 70.404 68.868 -0.056 0.000 0.991 547 T HN 0.018 nan 8.240 nan 0.000 0.531 548 R N 0.432 120.825 120.500 -0.178 0.000 2.148 548 R HA 0.174 4.522 4.340 0.013 0.000 0.223 548 R C 0.938 177.043 176.300 -0.325 0.000 1.088 548 R CA 0.620 56.586 56.100 -0.223 0.000 0.985 548 R CB -0.000 30.186 30.300 -0.189 0.000 0.880 548 R HN 0.651 nan 8.270 nan 0.000 0.451 549 S N -1.000 114.526 115.700 -0.290 0.000 2.550 549 S HA 0.507 4.984 4.470 0.013 0.000 0.270 549 S C -1.995 172.517 174.600 -0.147 0.000 1.145 549 S CA -1.068 56.908 58.200 -0.374 0.000 0.852 549 S CB 0.884 63.951 63.200 -0.222 0.000 1.119 549 S HN 0.309 nan 8.310 nan 0.000 0.465 550 W N 0.000 121.293 121.300 -0.011 0.000 2.388 550 W HA 0.000 4.665 4.660 0.009 0.000 0.303 550 W CA 0.000 57.351 57.345 0.010 0.000 1.226 550 W CB 0.000 29.463 29.460 0.005 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535