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 2py2_1_B DATA FIRST_RESID 4 DATA SEQUENCE cPTDWKMFNG RcFLFNPLQL HWADAQEScM KEGANLASIH SLEESTFVKE DATA SEQUENCE LTSADLIPSW IGGTDcQVST RWFWMDSTSM DYADWcAAQP DTTLTEccIQ DATA SEQUENCE MNVGIGKcWN DTPcTHLHSS IcAKPLK 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.117 174.090 0.045 0.000 1.270 4 c CA 0.000 56.359 56.329 0.050 0.000 1.963 4 c CB 0.000 42.606 42.510 0.160 0.000 2.134 5 P HA 0.213 nan 4.420 nan 0.000 0.269 5 P C 0.769 178.172 177.300 0.171 0.000 1.209 5 P CA 0.537 63.626 63.100 -0.018 0.000 0.776 5 P CB 0.335 31.900 31.700 -0.225 0.000 0.876 6 T N 1.388 116.032 114.554 0.149 0.000 1.975 6 T HA -0.270 4.079 4.350 -0.000 0.000 0.159 6 T C 0.956 175.794 174.700 0.230 0.000 1.813 6 T CA 2.298 64.500 62.100 0.171 0.000 0.950 6 T CB -1.193 67.760 68.868 0.142 0.000 0.807 6 T HN 0.593 nan 8.240 nan 0.000 0.412 7 D N 0.170 120.740 120.400 0.283 0.000 2.338 7 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 7 D C -0.122 176.260 176.300 0.137 0.000 1.095 7 D CA 0.290 54.393 54.000 0.172 0.000 0.888 7 D CB -0.119 40.719 40.800 0.063 0.000 0.899 7 D HN 0.439 nan 8.370 nan 0.000 0.525 8 W N 1.389 122.741 121.300 0.086 0.000 2.449 8 W HA 0.305 4.965 4.660 -0.000 0.000 0.331 8 W C 0.663 177.283 176.519 0.167 0.000 1.119 8 W CA -0.740 56.680 57.345 0.125 0.000 1.240 8 W CB 0.946 30.465 29.460 0.097 0.000 1.251 8 W HN -0.464 nan 8.180 nan 0.000 0.576 9 K N 3.300 123.970 120.400 0.450 0.000 2.206 9 K HA 0.414 4.734 4.320 -0.000 0.000 0.264 9 K C -0.465 176.494 176.600 0.597 0.000 0.967 9 K CA -0.973 55.591 56.287 0.463 0.000 0.844 9 K CB 1.815 34.564 32.500 0.416 0.000 1.099 9 K HN 0.590 nan 8.250 nan 0.000 0.441 10 M N 3.274 123.136 119.600 0.436 0.000 2.249 10 M HA 0.395 4.874 4.480 -0.000 0.000 0.351 10 M C -1.387 175.008 176.300 0.158 0.000 1.180 10 M CA -0.386 55.100 55.300 0.311 0.000 1.127 10 M CB 0.442 33.142 32.600 0.167 0.000 1.546 10 M HN 0.575 nan 8.290 nan 0.000 0.461 11 F N 5.543 125.431 119.950 -0.102 0.000 2.722 11 F HA 0.292 4.818 4.527 -0.000 0.000 0.336 11 F C -0.550 175.176 175.800 -0.125 0.000 1.216 11 F CA -0.659 57.076 58.000 -0.443 0.000 1.065 11 F CB 0.818 39.025 39.000 -1.322 0.000 1.325 11 F HN 0.811 nan 8.300 nan 0.000 0.524 12 N N 4.600 122.801 118.700 -0.831 0.000 2.686 12 N HA -0.207 4.533 4.740 -0.000 0.000 0.261 12 N C 1.013 176.382 175.510 -0.234 0.000 1.001 12 N CA 1.763 54.454 53.050 -0.599 0.000 0.764 12 N CB -0.754 37.223 38.487 -0.850 0.000 0.898 12 N HN 1.527 nan 8.380 nan 0.000 0.544 13 G N -1.057 107.657 108.800 -0.143 0.000 2.179 13 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 13 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 13 G C 0.195 175.069 174.900 -0.043 0.000 0.977 13 G CA 0.785 45.839 45.100 -0.078 0.000 0.641 13 G HN 0.626 nan 8.290 nan 0.000 0.533 14 R N -1.307 119.198 120.500 0.009 0.000 2.888 14 R HA 0.727 5.067 4.340 -0.000 0.000 0.266 14 R C -0.727 175.592 176.300 0.032 0.000 1.020 14 R CA -0.425 55.644 56.100 -0.052 0.000 0.963 14 R CB 1.653 31.850 30.300 -0.172 0.000 1.197 14 R HN 0.191 nan 8.270 nan 0.000 0.481 15 c N 1.451 120.011 118.600 -0.067 0.000 2.379 15 c HA 0.633 5.203 4.570 -0.000 0.000 0.323 15 c C -0.867 173.377 174.090 0.257 0.000 1.262 15 c CA -0.731 55.730 56.329 0.220 0.000 1.581 15 c CB -0.111 42.491 42.510 0.153 0.000 2.221 15 c HN 0.597 nan 8.230 nan 0.000 0.497 16 F N 2.374 122.641 119.950 0.528 0.000 2.561 16 F HA 0.808 5.335 4.527 -0.000 0.000 0.321 16 F C -0.162 175.663 175.800 0.042 0.000 1.065 16 F CA -0.951 57.268 58.000 0.365 0.000 0.934 16 F CB 1.418 40.626 39.000 0.346 0.000 1.215 16 F HN 0.308 nan 8.300 nan 0.000 0.471 17 L N 2.517 123.664 121.223 -0.126 0.000 2.455 17 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 17 L C -1.929 174.838 176.870 -0.171 0.000 0.968 17 L CA -0.586 53.958 54.840 -0.493 0.000 0.827 17 L CB 1.672 42.829 42.059 -1.503 0.000 1.317 17 L HN 0.477 nan 8.230 nan 0.000 0.407 18 F N 4.806 124.617 119.950 -0.231 0.000 2.410 18 F HA 0.517 5.044 4.527 -0.000 0.000 0.349 18 F C -0.187 175.523 175.800 -0.150 0.000 1.117 18 F CA -0.304 57.609 58.000 -0.146 0.000 1.104 18 F CB 0.753 39.681 39.000 -0.120 0.000 1.122 18 F HN 0.630 nan 8.300 nan 0.000 0.483 19 N N 8.515 126.792 118.700 -0.706 0.000 2.501 19 N HA 0.347 5.087 4.740 -0.000 0.000 0.245 19 N C -2.056 172.919 175.510 -0.891 0.000 0.974 19 N CA -2.680 50.016 53.050 -0.591 0.000 0.941 19 N CB 1.488 39.778 38.487 -0.329 0.000 1.122 19 N HN 0.331 nan 8.380 nan 0.000 0.507 20 P HA -0.083 nan 4.420 nan 0.000 0.223 20 P C 0.571 177.721 177.300 -0.250 0.000 1.151 20 P CA 0.085 62.875 63.100 -0.517 0.000 0.787 20 P CB 0.448 32.049 31.700 -0.164 0.000 0.788 21 L N 1.705 122.805 121.223 -0.204 0.000 2.490 21 L HA 0.014 4.354 4.340 -0.000 0.000 0.274 21 L C 0.480 177.302 176.870 -0.079 0.000 1.201 21 L CA 0.532 55.304 54.840 -0.113 0.000 0.869 21 L CB -0.270 41.731 42.059 -0.096 0.000 1.123 21 L HN -0.058 nan 8.230 nan 0.000 0.484 22 Q N 6.632 126.405 119.800 -0.046 0.000 2.344 22 Q HA 0.365 4.705 4.340 -0.000 0.000 0.253 22 Q C -1.078 174.925 176.000 0.005 0.000 1.050 22 Q CA 0.177 55.970 55.803 -0.017 0.000 0.912 22 Q CB 0.704 29.421 28.738 -0.035 0.000 1.258 22 Q HN 0.584 nan 8.270 nan 0.000 0.443 23 L N 1.898 123.171 121.223 0.084 0.000 2.376 23 L HA 0.407 4.747 4.340 -0.000 0.000 0.258 23 L C -0.051 176.999 176.870 0.300 0.000 1.013 23 L CA -1.407 53.475 54.840 0.070 0.000 0.822 23 L CB 1.528 43.589 42.059 0.004 0.000 1.388 23 L HN 0.625 nan 8.230 nan 0.000 0.413 24 H N -2.193 117.019 119.070 0.236 0.000 2.597 24 H HA 0.053 4.609 4.556 -0.000 0.000 0.370 24 H C 0.464 175.846 175.328 0.091 0.000 1.281 24 H CA -0.852 55.386 56.048 0.318 0.000 1.422 24 H CB 0.256 30.146 29.762 0.214 0.000 1.524 24 H HN 0.709 nan 8.280 nan 0.000 0.607 25 W N 1.068 122.195 121.300 -0.288 0.000 2.318 25 W HA -0.260 4.400 4.660 -0.000 0.000 0.313 25 W C 2.398 178.789 176.519 -0.214 0.000 1.221 25 W CA 3.221 60.100 57.345 -0.777 0.000 1.266 25 W CB -0.548 28.268 29.460 -1.073 0.000 1.150 25 W HN 0.782 nan 8.180 nan 0.000 0.496 26 A N -0.277 122.748 122.820 0.342 0.000 1.902 26 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 26 A C 1.710 179.384 177.584 0.151 0.000 1.181 26 A CA 2.118 54.311 52.037 0.260 0.000 0.623 26 A CB -1.041 18.085 19.000 0.211 0.000 0.818 26 A HN 0.291 nan 8.150 nan 0.000 0.443 27 D N -0.078 120.491 120.400 0.282 0.000 2.178 27 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 27 D C 2.213 178.469 176.300 -0.073 0.000 0.980 27 D CA 1.349 55.342 54.000 -0.013 0.000 0.842 27 D CB -0.319 40.300 40.800 -0.301 0.000 0.948 27 D HN 0.414 nan 8.370 nan 0.000 0.472 28 A N 0.635 123.394 122.820 -0.102 0.000 1.877 28 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 28 A C 2.158 179.589 177.584 -0.254 0.000 1.186 28 A CA 1.862 53.804 52.037 -0.158 0.000 0.620 28 A CB -0.617 18.292 19.000 -0.150 0.000 0.822 28 A HN 0.162 nan 8.150 nan 0.000 0.443 29 Q N 0.273 119.812 119.800 -0.435 0.000 2.084 29 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 29 Q C 1.770 177.661 176.000 -0.181 0.000 0.978 29 Q CA 2.291 57.841 55.803 -0.421 0.000 0.844 29 Q CB -0.424 27.917 28.738 -0.662 0.000 0.898 29 Q HN 0.751 nan 8.270 nan 0.000 0.426 30 E N -0.505 119.626 120.200 -0.116 0.000 2.077 30 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 30 E C 2.004 178.581 176.600 -0.039 0.000 0.989 30 E CA 1.138 57.510 56.400 -0.047 0.000 0.800 30 E CB -0.239 29.453 29.700 -0.014 0.000 0.746 30 E HN 0.331 nan 8.360 nan 0.000 0.452 31 S N 0.127 115.795 115.700 -0.054 0.000 2.368 31 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 31 S C 2.160 176.757 174.600 -0.005 0.000 1.030 31 S CA 1.178 59.357 58.200 -0.034 0.000 0.999 31 S CB -0.317 62.851 63.200 -0.054 0.000 0.844 31 S HN 0.399 nan 8.310 nan 0.000 0.459 32 c N 1.391 119.980 118.600 -0.019 0.000 2.425 32 c HA 0.028 4.598 4.570 -0.000 0.000 0.277 32 c C 2.653 176.778 174.090 0.058 0.000 1.280 32 c CA 0.858 57.214 56.329 0.045 0.000 1.744 32 c CB -1.391 41.126 42.510 0.012 0.000 1.989 32 c HN 0.626 nan 8.230 nan 0.000 0.491 33 M N 0.501 120.107 119.600 0.010 0.000 2.213 33 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 33 M C 2.118 178.427 176.300 0.015 0.000 1.062 33 M CA 1.543 56.849 55.300 0.009 0.000 1.105 33 M CB -0.493 32.104 32.600 -0.004 0.000 1.385 33 M HN 0.394 nan 8.290 nan 0.000 0.417 34 K N 0.137 120.551 120.400 0.022 0.000 2.280 34 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 34 K C 0.948 177.569 176.600 0.034 0.000 1.047 34 K CA 0.747 57.048 56.287 0.024 0.000 0.942 34 K CB -0.002 32.513 32.500 0.025 0.000 0.739 34 K HN 0.312 nan 8.250 nan 0.000 0.457 35 E N -0.307 119.932 120.200 0.065 0.000 2.437 35 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 35 E C 0.541 177.117 176.600 -0.041 0.000 1.029 35 E CA 0.082 56.519 56.400 0.063 0.000 0.948 35 E CB 0.864 30.723 29.700 0.265 0.000 1.082 35 E HN 0.412 nan 8.360 nan 0.000 0.456 36 G N 1.283 110.064 108.800 -0.032 0.000 2.198 36 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 36 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 36 G C 0.408 175.267 174.900 -0.069 0.000 1.025 36 G CA 0.529 45.590 45.100 -0.065 0.000 0.769 36 G HN 0.534 nan 8.290 nan 0.000 0.507 37 A N -0.945 121.873 122.820 -0.004 0.000 2.414 37 A HA 0.912 5.232 4.320 -0.000 0.000 0.278 37 A C -0.024 177.582 177.584 0.037 0.000 1.228 37 A CA -0.663 51.394 52.037 0.033 0.000 0.857 37 A CB 1.192 20.317 19.000 0.208 0.000 1.389 37 A HN 0.293 nan 8.150 nan 0.000 0.452 38 N N -0.834 117.890 118.700 0.041 0.000 2.455 38 N HA 0.425 5.165 4.740 -0.000 0.000 0.278 38 N C -1.200 174.320 175.510 0.016 0.000 1.291 38 N CA -0.525 52.538 53.050 0.021 0.000 0.780 38 N CB 1.523 40.039 38.487 0.048 0.000 1.520 38 N HN 0.554 nan 8.380 nan 0.000 0.486 39 L N 1.390 122.593 121.223 -0.032 0.000 2.485 39 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 39 L C 1.097 178.003 176.870 0.060 0.000 1.207 39 L CA -0.167 54.660 54.840 -0.023 0.000 0.855 39 L CB 0.307 42.286 42.059 -0.135 0.000 1.114 39 L HN 0.577 nan 8.230 nan 0.000 0.485 40 A N 2.890 125.753 122.820 0.071 0.000 2.445 40 A HA 0.394 4.713 4.320 -0.000 0.000 0.242 40 A C 0.237 177.719 177.584 -0.169 0.000 1.075 40 A CA -0.187 51.870 52.037 0.034 0.000 0.777 40 A CB 0.273 19.400 19.000 0.210 0.000 1.013 40 A HN 0.744 nan 8.150 nan 0.000 0.493 41 S N 0.807 116.239 115.700 -0.447 0.000 2.593 41 S HA 0.793 5.263 4.470 -0.000 0.000 0.297 41 S C -0.529 173.505 174.600 -0.943 0.000 1.112 41 S CA -0.608 56.692 58.200 -1.500 0.000 1.043 41 S CB 1.014 63.295 63.200 -1.531 0.000 1.054 41 S HN 0.526 nan 8.310 nan 0.000 0.516 42 I N 2.152 122.079 120.570 -1.072 0.000 2.466 42 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 42 I C 0.054 176.000 176.117 -0.284 0.000 1.026 42 I CA -0.664 60.467 61.300 -0.283 0.000 1.078 42 I CB 1.855 39.997 38.000 0.237 0.000 1.249 42 I HN 0.822 nan 8.210 nan 0.000 0.429 43 H N 3.505 122.630 119.070 0.091 0.000 2.893 43 H HA 0.290 4.846 4.556 -0.000 0.000 0.270 43 H C -0.022 175.183 175.328 -0.205 0.000 1.095 43 H CA 0.012 56.123 56.048 0.106 0.000 1.186 43 H CB 0.976 30.797 29.762 0.099 0.000 1.562 43 H HN 0.660 nan 8.280 nan 0.000 0.536 44 S N -0.325 115.002 115.700 -0.622 0.000 2.615 44 S HA 0.103 4.573 4.470 -0.000 0.000 0.268 44 S C 0.342 174.340 174.600 -1.004 0.000 1.146 44 S CA -0.838 56.846 58.200 -0.859 0.000 0.818 44 S CB 1.462 64.522 63.200 -0.234 0.000 1.111 44 S HN 0.008 nan 8.310 nan 0.000 0.465 45 L N 1.213 122.062 121.223 -0.623 0.000 2.083 45 L HA 0.156 4.496 4.340 -0.000 0.000 0.209 45 L C 2.142 178.912 176.870 -0.167 0.000 1.083 45 L CA 2.183 56.871 54.840 -0.252 0.000 0.752 45 L CB -1.260 40.765 42.059 -0.058 0.000 0.899 45 L HN 0.849 nan 8.230 nan 0.000 0.433 46 E N -0.019 120.108 120.200 -0.122 0.000 2.077 46 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 46 E C 2.179 178.671 176.600 -0.179 0.000 0.989 46 E CA 1.576 57.953 56.400 -0.038 0.000 0.800 46 E CB -0.223 29.544 29.700 0.111 0.000 0.746 46 E HN 0.662 nan 8.360 nan 0.000 0.452 47 E N -0.146 119.919 120.200 -0.224 0.000 2.106 47 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 47 E C 2.023 178.408 176.600 -0.358 0.000 0.984 47 E CA 1.087 57.194 56.400 -0.489 0.000 0.806 47 E CB -0.074 29.546 29.700 -0.134 0.000 0.750 47 E HN 0.146 nan 8.360 nan 0.000 0.458 48 S N -0.697 114.886 115.700 -0.195 0.000 2.370 48 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 48 S C 1.959 176.498 174.600 -0.102 0.000 1.033 48 S CA 1.920 60.091 58.200 -0.049 0.000 1.011 48 S CB -0.441 62.805 63.200 0.077 0.000 0.852 48 S HN 0.347 nan 8.310 nan 0.000 0.457 49 T N 1.202 115.680 114.554 -0.128 0.000 2.821 49 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 49 T C 1.331 175.915 174.700 -0.192 0.000 1.046 49 T CA 1.367 63.392 62.100 -0.125 0.000 1.139 49 T CB -0.506 68.311 68.868 -0.085 0.000 0.871 49 T HN 0.535 nan 8.240 nan 0.000 0.454 50 F N 2.676 122.365 119.950 -0.435 0.000 2.102 50 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 50 F C 2.347 177.865 175.800 -0.469 0.000 1.105 50 F CA 1.271 58.951 58.000 -0.533 0.000 1.239 50 F CB -0.558 37.811 39.000 -1.052 0.000 0.991 50 F HN 0.050 nan 8.300 nan 0.000 0.474 51 V N -1.262 118.396 119.914 -0.427 0.000 2.427 51 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 51 V C 2.210 178.110 176.094 -0.322 0.000 1.051 51 V CA 2.036 64.105 62.300 -0.384 0.000 1.048 51 V CB -1.175 30.524 31.823 -0.207 0.000 0.666 51 V HN 0.315 nan 8.190 nan 0.000 0.456 52 K N 0.350 120.602 120.400 -0.248 0.000 2.152 52 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 52 K C 2.204 178.630 176.600 -0.289 0.000 1.048 52 K CA 2.000 58.160 56.287 -0.212 0.000 0.933 52 K CB -0.255 32.160 32.500 -0.140 0.000 0.721 52 K HN 0.653 nan 8.250 nan 0.000 0.447 53 E N 0.669 120.655 120.200 -0.356 0.000 2.204 53 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 53 E C 1.761 178.120 176.600 -0.402 0.000 0.990 53 E CA 0.706 56.888 56.400 -0.363 0.000 0.821 53 E CB -0.006 29.448 29.700 -0.409 0.000 0.750 53 E HN 0.283 nan 8.360 nan 0.000 0.477 54 L N 0.497 121.441 121.223 -0.465 0.000 2.395 54 L HA -0.044 4.295 4.340 -0.000 0.000 0.218 54 L C 2.251 178.750 176.870 -0.619 0.000 1.130 54 L CA 1.077 55.666 54.840 -0.419 0.000 0.826 54 L CB -0.388 41.488 42.059 -0.305 0.000 0.941 54 L HN 0.196 nan 8.230 nan 0.000 0.451 55 T N -3.141 111.014 114.554 -0.664 0.000 3.235 55 T HA 0.237 4.587 4.350 -0.000 0.000 0.251 55 T C 0.617 174.928 174.700 -0.648 0.000 1.060 55 T CA 0.248 61.751 62.100 -0.995 0.000 0.949 55 T CB -0.355 68.171 68.868 -0.571 0.000 1.020 55 T HN 0.475 nan 8.240 nan 0.000 0.564 56 S N -0.290 115.132 115.700 -0.462 0.000 3.960 56 S HA -0.093 4.377 4.470 -0.000 0.000 0.671 56 S C 1.155 175.632 174.600 -0.205 0.000 1.405 56 S CA -0.113 57.918 58.200 -0.281 0.000 1.519 56 S CB -1.318 61.742 63.200 -0.233 0.000 0.362 56 S HN 1.509 nan 8.310 nan 0.000 1.244 57 A N 0.471 123.204 122.820 -0.144 0.000 2.067 57 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 57 A C 1.593 179.119 177.584 -0.097 0.000 1.158 57 A CA 1.841 53.812 52.037 -0.110 0.000 0.661 57 A CB -0.833 18.118 19.000 -0.082 0.000 0.801 57 A HN 0.798 nan 8.150 nan 0.000 0.452 58 D N -0.560 119.781 120.400 -0.100 0.000 2.349 58 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 58 D C 0.290 176.540 176.300 -0.083 0.000 1.029 58 D CA 0.122 54.076 54.000 -0.076 0.000 0.879 58 D CB -0.276 40.489 40.800 -0.058 0.000 0.906 58 D HN 0.401 nan 8.370 nan 0.000 0.528 59 L N 0.945 122.095 121.223 -0.122 0.000 3.887 59 L HA -0.235 4.105 4.340 -0.000 0.000 0.546 59 L C -0.135 176.682 176.870 -0.088 0.000 1.196 59 L CA -0.083 54.685 54.840 -0.121 0.000 0.777 59 L CB -1.544 40.465 42.059 -0.083 0.000 1.346 59 L HN 0.101 nan 8.230 nan 0.000 0.810 60 I N 2.188 122.696 120.570 -0.104 0.000 2.618 60 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 60 I C -1.501 174.625 176.117 0.016 0.000 1.146 60 I CA -1.500 59.793 61.300 -0.010 0.000 1.425 60 I CB 0.306 38.354 38.000 0.081 0.000 1.383 60 I HN 0.078 nan 8.210 nan 0.000 0.562 61 P HA 0.045 nan 4.420 nan 0.000 0.264 61 P C -1.027 176.211 177.300 -0.102 0.000 1.193 61 P CA 0.428 63.464 63.100 -0.107 0.000 0.763 61 P CB 0.610 32.201 31.700 -0.182 0.000 0.810 62 S N 1.713 117.337 115.700 -0.125 0.000 2.564 62 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 62 S C -1.288 173.294 174.600 -0.031 0.000 1.124 62 S CA -0.623 57.557 58.200 -0.033 0.000 0.869 62 S CB 0.778 64.085 63.200 0.178 0.000 1.105 62 S HN 0.342 nan 8.310 nan 0.000 0.472 63 W N 2.828 124.179 121.300 0.084 0.000 2.218 63 W HA 0.552 5.211 4.660 -0.000 0.000 0.326 63 W C 0.402 176.963 176.519 0.070 0.000 1.276 63 W CA -0.615 56.801 57.345 0.118 0.000 1.210 63 W CB 0.446 29.988 29.460 0.136 0.000 1.143 63 W HN 0.534 nan 8.180 nan 0.000 0.563 64 I N -0.322 120.504 120.570 0.426 0.000 3.170 64 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 64 I C 0.891 177.286 176.117 0.464 0.000 1.085 64 I CA -1.393 60.075 61.300 0.280 0.000 0.999 64 I CB 1.511 39.572 38.000 0.103 0.000 1.233 64 I HN 0.512 nan 8.210 nan 0.000 0.467 65 G N 1.044 110.129 108.800 0.475 0.000 3.474 65 G HA2 0.491 4.451 3.960 -0.000 0.000 0.269 65 G HA3 0.491 4.451 3.960 -0.000 0.000 0.269 65 G C 0.177 175.601 174.900 0.875 0.000 1.339 65 G CA -0.064 45.431 45.100 0.658 0.000 1.258 65 G HN 0.951 nan 8.290 nan 0.000 0.560 66 G N -0.312 108.868 108.800 0.633 0.000 2.420 66 G HA2 0.654 4.614 3.960 -0.000 0.000 0.331 66 G HA3 0.654 4.614 3.960 -0.000 0.000 0.331 66 G C -0.545 174.466 174.900 0.186 0.000 1.168 66 G CA -0.092 45.093 45.100 0.142 0.000 0.936 66 G HN 0.631 nan 8.290 nan 0.000 0.479 67 T N -1.288 113.365 114.554 0.165 0.000 2.840 67 T HA 0.502 4.852 4.350 -0.000 0.000 0.317 67 T C -1.272 173.340 174.700 -0.147 0.000 1.401 67 T CA -0.562 61.552 62.100 0.023 0.000 1.028 67 T CB 2.353 71.013 68.868 -0.348 0.000 1.317 67 T HN 0.533 nan 8.240 nan 0.000 0.495 68 D N 0.350 120.397 120.400 -0.590 0.000 2.891 68 D HA 0.195 4.835 4.640 -0.000 0.000 0.332 68 D C 1.018 177.032 176.300 -0.477 0.000 1.369 68 D CA -0.383 53.122 54.000 -0.824 0.000 0.827 68 D CB -0.785 38.895 40.800 -1.868 0.000 1.141 68 D HN 0.508 nan 8.370 nan 0.000 0.464 69 c N 0.129 118.536 118.600 -0.321 0.000 2.456 69 c HA -0.003 4.567 4.570 -0.000 0.000 0.279 69 c C 2.226 176.204 174.090 -0.187 0.000 1.427 69 c CA 0.519 56.694 56.329 -0.256 0.000 1.778 69 c CB -0.694 41.648 42.510 -0.281 0.000 1.842 69 c HN 0.381 nan 8.230 nan 0.000 0.531 70 Q N 0.109 119.821 119.800 -0.148 0.000 2.063 70 Q HA 0.140 4.480 4.340 -0.000 0.000 0.194 70 Q C 0.475 176.417 176.000 -0.097 0.000 0.974 70 Q CA 1.033 56.772 55.803 -0.106 0.000 0.827 70 Q CB 0.007 28.694 28.738 -0.085 0.000 0.902 70 Q HN 0.383 nan 8.270 nan 0.000 0.462 71 V N 0.603 120.464 119.914 -0.089 0.000 2.483 71 V HA 0.299 4.419 4.120 -0.000 0.000 0.297 71 V C -0.508 175.476 176.094 -0.183 0.000 1.027 71 V CA -0.924 61.318 62.300 -0.098 0.000 0.855 71 V CB 1.717 33.517 31.823 -0.039 0.000 0.995 71 V HN 0.200 nan 8.190 nan 0.000 0.424 72 S N 4.183 119.769 115.700 -0.191 0.000 2.573 72 S HA 0.127 4.597 4.470 -0.000 0.000 0.297 72 S C 1.318 175.760 174.600 -0.264 0.000 1.280 72 S CA 1.312 59.362 58.200 -0.249 0.000 1.061 72 S CB 0.003 63.105 63.200 -0.163 0.000 0.812 72 S HN 2.164 nan 8.310 nan 0.000 0.500 73 T N 1.367 115.684 114.554 -0.396 0.000 6.412 73 T HA -0.192 4.158 4.350 -0.000 0.000 0.279 73 T C -0.129 174.350 174.700 -0.368 0.000 2.177 73 T CA 1.035 62.963 62.100 -0.286 0.000 3.599 73 T CB -1.432 67.389 68.868 -0.078 0.000 1.259 73 T HN 0.718 nan 8.240 nan 0.000 1.146 74 R N 1.030 121.237 120.500 -0.490 0.000 2.233 74 R HA 0.509 4.849 4.340 -0.000 0.000 0.334 74 R C -0.634 175.249 176.300 -0.695 0.000 1.037 74 R CA -0.844 54.999 56.100 -0.428 0.000 0.920 74 R CB -0.172 30.023 30.300 -0.175 0.000 1.137 74 R HN 0.534 nan 8.270 nan 0.000 0.492 75 W N 3.462 124.488 121.300 -0.456 0.000 2.315 75 W HA 0.420 5.080 4.660 -0.000 0.000 0.316 75 W C -0.077 175.992 176.519 -0.751 0.000 1.211 75 W CA -0.223 56.865 57.345 -0.428 0.000 1.201 75 W CB 0.645 29.953 29.460 -0.254 0.000 1.184 75 W HN 0.323 nan 8.180 nan 0.000 0.544 76 F N 1.036 121.004 119.950 0.030 0.000 2.576 76 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 76 F C -0.574 175.239 175.800 0.022 0.000 1.078 76 F CA -1.524 56.490 58.000 0.024 0.000 0.921 76 F CB 1.094 40.127 39.000 0.056 0.000 1.232 76 F HN 0.221 nan 8.300 nan 0.000 0.459 77 W N 3.148 124.693 121.300 0.407 0.000 2.449 77 W HA 0.386 5.046 4.660 -0.000 0.000 0.331 77 W C 1.015 177.711 176.519 0.295 0.000 1.119 77 W CA -0.919 56.617 57.345 0.318 0.000 1.240 77 W CB 1.007 30.637 29.460 0.282 0.000 1.251 77 W HN 0.344 nan 8.180 nan 0.000 0.576 78 M N 1.553 121.496 119.600 0.570 0.000 2.476 78 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 78 M C 1.068 177.531 176.300 0.271 0.000 1.079 78 M CA 1.219 56.745 55.300 0.376 0.000 1.104 78 M CB -1.069 31.739 32.600 0.348 0.000 1.409 78 M HN 0.476 nan 8.290 nan 0.000 0.467 79 D N -0.830 119.739 120.400 0.281 0.000 2.325 79 D HA 0.026 4.666 4.640 -0.000 0.000 0.225 79 D C 0.787 177.206 176.300 0.198 0.000 1.096 79 D CA 0.818 54.926 54.000 0.180 0.000 0.844 79 D CB -0.397 40.471 40.800 0.113 0.000 0.925 79 D HN 0.344 nan 8.370 nan 0.000 0.513 80 S N -2.124 113.742 115.700 0.276 0.000 3.127 80 S HA -0.277 4.193 4.470 -0.000 0.000 0.281 80 S C 0.622 175.399 174.600 0.294 0.000 1.293 80 S CA 1.235 59.596 58.200 0.268 0.000 1.156 80 S CB -3.213 60.087 63.200 0.168 0.000 1.389 80 S HN 0.758 nan 8.310 nan 0.000 0.672 81 T N -0.291 114.467 114.554 0.341 0.000 2.766 81 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 81 T C 0.229 175.245 174.700 0.527 0.000 1.024 81 T CA 0.087 62.377 62.100 0.318 0.000 1.018 81 T CB 1.377 70.386 68.868 0.234 0.000 1.002 81 T HN 0.862 nan 8.240 nan 0.000 0.532 82 S N 0.497 116.454 115.700 0.428 0.000 2.580 82 S HA 0.316 4.785 4.470 -0.000 0.000 0.274 82 S C 0.302 175.314 174.600 0.686 0.000 1.329 82 S CA -0.839 57.632 58.200 0.452 0.000 1.036 82 S CB -0.191 63.171 63.200 0.269 0.000 0.919 82 S HN 0.650 nan 8.310 nan 0.000 0.515 83 M N 4.218 124.089 119.600 0.451 0.000 2.974 83 M HA 0.164 4.644 4.480 -0.000 0.000 0.301 83 M C -0.247 176.257 176.300 0.340 0.000 1.409 83 M CA -0.156 55.364 55.300 0.367 0.000 1.515 83 M CB -0.452 32.190 32.600 0.070 0.000 1.163 83 M HN 0.685 nan 8.290 nan 0.000 0.520 84 D N 0.789 121.471 120.400 0.469 0.000 2.431 84 D HA 0.063 4.703 4.640 -0.000 0.000 0.213 84 D C -0.355 176.168 176.300 0.372 0.000 1.130 84 D CA -0.025 54.186 54.000 0.351 0.000 0.834 84 D CB 0.080 41.077 40.800 0.329 0.000 0.985 84 D HN 0.352 nan 8.370 nan 0.000 0.504 85 Y N 0.546 120.982 120.300 0.226 0.000 2.552 85 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 85 Y C -2.043 173.837 175.900 -0.034 0.000 1.094 85 Y CA -1.212 56.941 58.100 0.088 0.000 1.028 85 Y CB 1.637 40.168 38.460 0.118 0.000 1.321 85 Y HN 0.084 nan 8.280 nan 0.000 0.456 86 A N 3.433 125.532 122.820 -1.202 0.000 2.549 86 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 86 A C -1.794 174.593 177.584 -1.995 0.000 1.061 86 A CA -0.449 50.630 52.037 -1.596 0.000 0.690 86 A CB 1.556 19.988 19.000 -0.947 0.000 1.287 86 A HN 0.668 nan 8.150 nan 0.000 0.402 87 D N 1.089 119.950 120.400 -2.566 0.000 2.963 87 D HA 0.284 4.924 4.640 -0.000 0.000 0.361 87 D C -0.961 174.654 176.300 -1.143 0.000 1.317 87 D CA -0.205 52.812 54.000 -1.638 0.000 0.832 87 D CB -0.170 39.750 40.800 -1.467 0.000 1.135 87 D HN 0.473 nan 8.370 nan 0.000 0.476 88 W N 0.871 121.807 121.300 -0.606 0.000 2.193 88 W HA 0.160 4.819 4.660 -0.000 0.000 0.338 88 W C 1.219 177.639 176.519 -0.166 0.000 1.310 88 W CA -0.828 56.366 57.345 -0.252 0.000 1.243 88 W CB 0.426 29.761 29.460 -0.209 0.000 1.165 88 W HN 0.064 nan 8.180 nan 0.000 0.566 89 c N 2.348 121.090 118.600 0.236 0.000 2.705 89 c HA 0.438 5.008 4.570 -0.000 0.000 0.348 89 c C 1.066 175.211 174.090 0.092 0.000 1.386 89 c CA -0.677 55.723 56.329 0.119 0.000 2.361 89 c CB -0.343 42.243 42.510 0.127 0.000 2.486 89 c HN 0.707 nan 8.230 nan 0.000 0.728 90 A N 1.003 123.850 122.820 0.046 0.000 2.488 90 A HA 0.467 4.787 4.320 -0.000 0.000 0.249 90 A C 1.036 178.628 177.584 0.015 0.000 1.083 90 A CA 0.655 52.706 52.037 0.022 0.000 0.768 90 A CB -0.522 18.484 19.000 0.010 0.000 1.017 90 A HN 2.504 nan 8.150 nan 0.000 0.496 91 A N 1.289 124.103 122.820 -0.009 0.000 3.383 91 A HA -0.129 4.191 4.320 -0.000 0.000 0.264 91 A C 0.460 178.005 177.584 -0.065 0.000 1.154 91 A CA 1.308 53.326 52.037 -0.032 0.000 1.179 91 A CB -2.120 16.871 19.000 -0.015 0.000 1.133 91 A HN 0.876 nan 8.150 nan 0.000 0.933 92 Q N -0.128 119.631 119.800 -0.068 0.000 2.226 92 Q HA 0.633 4.973 4.340 -0.000 0.000 0.256 92 Q C -2.459 173.208 176.000 -0.555 0.000 0.962 92 Q CA -1.638 54.056 55.803 -0.183 0.000 0.887 92 Q CB 1.590 30.369 28.738 0.067 0.000 1.282 92 Q HN 0.570 nan 8.270 nan 0.000 0.449 93 P HA 0.237 nan 4.420 nan 0.000 0.283 93 P C -0.340 176.776 177.300 -0.307 0.000 1.271 93 P CA -0.343 62.288 63.100 -0.782 0.000 0.841 93 P CB 1.413 32.316 31.700 -1.329 0.000 1.122 94 D N -0.196 120.122 120.400 -0.137 0.000 2.194 94 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 94 D C 0.864 177.137 176.300 -0.045 0.000 0.964 94 D CA 2.344 56.304 54.000 -0.066 0.000 0.846 94 D CB -0.169 40.617 40.800 -0.023 0.000 0.962 94 D HN 0.676 nan 8.370 nan 0.000 0.490 95 T N -2.637 111.916 114.554 -0.001 0.000 6.386 95 T HA -0.188 4.162 4.350 -0.000 0.000 0.278 95 T C 0.348 175.001 174.700 -0.078 0.000 2.163 95 T CA 1.159 63.248 62.100 -0.020 0.000 3.541 95 T CB -2.596 66.252 68.868 -0.034 0.000 1.383 95 T HN 0.021 nan 8.240 nan 0.000 1.186 96 T N 1.999 116.524 114.554 -0.050 0.000 2.901 96 T HA 0.507 4.857 4.350 -0.000 0.000 0.301 96 T C 1.867 176.521 174.700 -0.077 0.000 1.012 96 T CA -0.179 61.887 62.100 -0.057 0.000 1.135 96 T CB 0.978 69.826 68.868 -0.033 0.000 0.936 96 T HN 0.355 nan 8.240 nan 0.000 0.539 97 L N 2.448 123.616 121.223 -0.091 0.000 2.265 97 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 97 L C 2.891 179.708 176.870 -0.088 0.000 1.117 97 L CA 1.204 55.978 54.840 -0.109 0.000 0.782 97 L CB -0.838 41.159 42.059 -0.103 0.000 0.914 97 L HN 0.841 nan 8.230 nan 0.000 0.441 98 T N -2.532 111.986 114.554 -0.060 0.000 3.072 98 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 98 T C 0.724 175.398 174.700 -0.043 0.000 1.127 98 T CA 0.481 62.554 62.100 -0.046 0.000 1.107 98 T CB -0.261 68.592 68.868 -0.026 0.000 0.910 98 T HN 0.612 nan 8.240 nan 0.000 0.513 99 E N 0.313 120.493 120.200 -0.033 0.000 3.352 99 E HA 0.351 4.701 4.350 -0.000 0.000 0.254 99 E C 0.345 176.963 176.600 0.030 0.000 1.229 99 E CA -0.743 55.658 56.400 0.002 0.000 0.949 99 E CB -0.244 29.471 29.700 0.026 0.000 1.373 99 E HN 0.523 nan 8.360 nan 0.000 0.392 100 c N -1.191 117.388 118.600 -0.035 0.000 2.974 100 c HA 0.534 5.104 4.570 -0.000 0.000 0.282 100 c C 0.577 174.644 174.090 -0.037 0.000 1.292 100 c CA -0.534 55.755 56.329 -0.066 0.000 1.710 100 c CB -1.510 40.875 42.510 -0.208 0.000 2.036 100 c HN 0.563 nan 8.230 nan 0.000 0.629 101 c N 1.795 120.390 118.600 -0.008 0.000 2.376 101 c HA 0.602 5.172 4.570 -0.000 0.000 0.335 101 c C 0.312 174.622 174.090 0.367 0.000 1.229 101 c CA -0.541 55.739 56.329 -0.081 0.000 1.867 101 c CB 0.266 42.439 42.510 -0.561 0.000 2.319 101 c HN 0.551 nan 8.230 nan 0.000 0.515 102 I N 3.262 124.057 120.570 0.375 0.000 2.352 102 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 102 I C 0.262 176.612 176.117 0.388 0.000 1.036 102 I CA 0.380 61.869 61.300 0.315 0.000 1.336 102 I CB 0.447 38.416 38.000 -0.053 0.000 1.407 102 I HN 0.639 nan 8.210 nan 0.000 0.497 103 Q N 8.105 128.038 119.800 0.222 0.000 2.316 103 Q HA 0.586 4.926 4.340 -0.000 0.000 0.264 103 Q C -0.792 175.149 176.000 -0.099 0.000 0.987 103 Q CA -0.891 54.904 55.803 -0.014 0.000 0.852 103 Q CB 1.968 30.517 28.738 -0.315 0.000 1.287 103 Q HN 0.733 nan 8.270 nan 0.000 0.448 104 M N 1.802 121.322 119.600 -0.133 0.000 2.649 104 M HA 0.488 4.967 4.480 -0.000 0.000 0.294 104 M C -0.340 175.963 176.300 0.005 0.000 1.206 104 M CA -0.191 55.089 55.300 -0.034 0.000 0.928 104 M CB 1.103 33.672 32.600 -0.051 0.000 1.571 104 M HN 0.870 nan 8.290 nan 0.000 0.501 105 N N -0.982 117.766 118.700 0.080 0.000 2.747 105 N HA -0.120 4.620 4.740 -0.000 0.000 0.249 105 N C -1.264 174.244 175.510 -0.003 0.000 1.107 105 N CA 0.020 53.084 53.050 0.023 0.000 0.707 105 N CB -0.960 37.517 38.487 -0.016 0.000 1.054 105 N HN 0.438 nan 8.380 nan 0.000 0.555 106 V N 0.613 120.540 119.914 0.023 0.000 2.465 106 V HA 0.669 4.789 4.120 -0.000 0.000 0.279 106 V C 1.311 177.421 176.094 0.026 0.000 1.045 106 V CA 0.499 62.804 62.300 0.007 0.000 0.938 106 V CB 0.935 32.774 31.823 0.026 0.000 0.986 106 V HN 0.561 nan 8.190 nan 0.000 0.467 107 G N 3.982 112.792 108.800 0.017 0.000 2.796 107 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 107 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 107 G C 0.519 175.426 174.900 0.012 0.000 1.381 107 G CA 0.051 45.163 45.100 0.020 0.000 0.867 107 G HN 1.343 nan 8.290 nan 0.000 0.552 108 I N -1.958 118.617 120.570 0.010 0.000 2.493 108 I HA 0.134 4.303 4.170 -0.000 0.000 0.254 108 I C 2.314 178.432 176.117 0.001 0.000 1.160 108 I CA 2.027 63.329 61.300 0.003 0.000 1.445 108 I CB -0.687 37.315 38.000 0.002 0.000 1.086 108 I HN 0.718 nan 8.210 nan 0.000 0.433 109 G N 0.791 109.596 108.800 0.007 0.000 2.650 109 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 109 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 109 G C 0.740 175.643 174.900 0.004 0.000 1.136 109 G CA -0.122 44.980 45.100 0.003 0.000 0.789 109 G HN 0.342 nan 8.290 nan 0.000 0.536 110 K N -0.565 119.843 120.400 0.013 0.000 3.244 110 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 110 K C 0.469 177.098 176.600 0.049 0.000 1.016 110 K CA 0.935 57.234 56.287 0.021 0.000 0.754 110 K CB -2.927 29.573 32.500 0.000 0.000 1.326 110 K HN 0.635 nan 8.250 nan 0.000 0.465 111 c N -2.828 115.815 118.600 0.073 0.000 2.857 111 c HA 0.758 5.327 4.570 -0.000 0.000 0.397 111 c C 0.478 174.731 174.090 0.270 0.000 1.558 111 c CA -1.397 54.989 56.329 0.096 0.000 1.694 111 c CB 0.672 43.193 42.510 0.019 0.000 2.120 111 c HN 0.379 nan 8.230 nan 0.000 0.475 112 W N 1.881 123.140 121.300 -0.069 0.000 2.313 112 W HA 0.600 5.260 4.660 -0.000 0.000 0.328 112 W C 0.266 176.899 176.519 0.189 0.000 1.197 112 W CA -0.278 57.027 57.345 -0.068 0.000 1.235 112 W CB 0.032 29.203 29.460 -0.482 0.000 1.158 112 W HN 0.710 nan 8.180 nan 0.000 0.578 113 N N 2.150 121.122 118.700 0.453 0.000 2.369 113 N HA 0.053 4.793 4.740 -0.000 0.000 0.287 113 N C -1.654 174.104 175.510 0.413 0.000 1.067 113 N CA -0.427 52.868 53.050 0.409 0.000 0.888 113 N CB 1.647 40.262 38.487 0.214 0.000 1.616 113 N HN 0.404 nan 8.380 nan 0.000 0.482 114 D N 1.284 121.930 120.400 0.410 0.000 2.351 114 D HA 0.276 4.915 4.640 -0.000 0.000 0.251 114 D C 0.280 176.731 176.300 0.252 0.000 1.137 114 D CA 0.056 54.288 54.000 0.387 0.000 0.879 114 D CB 1.201 42.263 40.800 0.437 0.000 1.181 114 D HN 0.434 nan 8.370 nan 0.000 0.448 115 T N -1.646 113.077 114.554 0.282 0.000 2.883 115 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 115 T C -3.040 171.759 174.700 0.164 0.000 1.117 115 T CA -2.455 59.758 62.100 0.189 0.000 1.006 115 T CB 1.589 70.559 68.868 0.169 0.000 1.191 115 T HN -0.013 nan 8.240 nan 0.000 0.508 116 P HA 0.171 nan 4.420 nan 0.000 0.260 116 P C 0.713 178.070 177.300 0.096 0.000 1.185 116 P CA -0.258 62.763 63.100 -0.132 0.000 0.763 116 P CB -0.062 31.378 31.700 -0.432 0.000 0.776 117 c N 1.794 120.403 118.600 0.015 0.000 2.422 117 c HA -0.110 4.460 4.570 -0.000 0.000 0.286 117 c C 2.283 176.443 174.090 0.116 0.000 1.412 117 c CA 1.666 57.946 56.329 -0.082 0.000 1.786 117 c CB -1.844 40.486 42.510 -0.300 0.000 1.835 117 c HN 0.613 nan 8.230 nan 0.000 0.533 118 T N -2.877 111.780 114.554 0.170 0.000 3.113 118 T HA -0.018 4.332 4.350 -0.000 0.000 0.256 118 T C 0.446 175.449 174.700 0.505 0.000 1.131 118 T CA 0.468 62.722 62.100 0.257 0.000 1.074 118 T CB -0.442 68.533 68.868 0.179 0.000 0.944 118 T HN 0.523 nan 8.240 nan 0.000 0.516 119 H N 1.266 120.595 119.070 0.432 0.000 2.790 119 H HA 0.364 4.920 4.556 -0.000 0.000 0.358 119 H C 0.249 175.783 175.328 0.344 0.000 1.103 119 H CA -1.298 54.943 56.048 0.320 0.000 1.426 119 H CB 0.206 30.151 29.762 0.304 0.000 1.424 119 H HN 0.110 nan 8.280 nan 0.000 0.599 120 L N 4.655 125.914 121.223 0.059 0.000 2.276 120 L HA 0.295 4.634 4.340 -0.000 0.000 0.286 120 L C 0.350 176.965 176.870 -0.424 0.000 1.061 120 L CA 0.110 54.953 54.840 0.006 0.000 0.807 120 L CB 0.178 42.218 42.059 -0.032 0.000 1.177 120 L HN 0.619 nan 8.230 nan 0.000 0.429 121 H N 0.547 119.667 119.070 0.083 0.000 3.008 121 H HA 0.383 4.939 4.556 -0.000 0.000 0.354 121 H C -0.420 174.882 175.328 -0.042 0.000 1.252 121 H CA -0.577 55.375 56.048 -0.159 0.000 1.117 121 H CB 2.010 31.371 29.762 -0.669 0.000 1.857 121 H HN 0.452 nan 8.280 nan 0.000 0.547 122 S N 0.490 116.233 115.700 0.071 0.000 2.626 122 S HA 0.423 4.893 4.470 -0.000 0.000 0.257 122 S C 0.209 174.818 174.600 0.016 0.000 1.288 122 S CA -0.272 57.891 58.200 -0.061 0.000 0.980 122 S CB 0.637 63.776 63.200 -0.102 0.000 0.975 122 S HN 0.686 nan 8.310 nan 0.000 0.577 123 S N -0.470 115.164 115.700 -0.109 0.000 2.596 123 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 123 S C -1.542 173.066 174.600 0.013 0.000 1.155 123 S CA -0.938 57.293 58.200 0.051 0.000 0.827 123 S CB 0.750 64.005 63.200 0.092 0.000 1.130 123 S HN 0.388 nan 8.310 nan 0.000 0.467 124 I N 1.165 121.798 120.570 0.105 0.000 2.406 124 I HA 0.464 4.633 4.170 -0.000 0.000 0.290 124 I C -0.279 175.893 176.117 0.091 0.000 0.999 124 I CA -0.633 60.747 61.300 0.134 0.000 1.124 124 I CB 0.663 38.779 38.000 0.195 0.000 1.289 124 I HN 0.776 nan 8.210 nan 0.000 0.441 125 c N 4.652 123.279 118.600 0.046 0.000 2.399 125 c HA 0.967 5.537 4.570 -0.000 0.000 0.348 125 c C 0.473 174.650 174.090 0.144 0.000 1.183 125 c CA -0.236 56.131 56.329 0.062 0.000 2.023 125 c CB 1.506 44.030 42.510 0.023 0.000 2.361 125 c HN 0.939 nan 8.230 nan 0.000 0.521 126 A N 2.051 124.950 122.820 0.132 0.000 2.594 126 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 126 A C -1.339 176.217 177.584 -0.045 0.000 1.071 126 A CA -0.643 51.349 52.037 -0.075 0.000 0.685 126 A CB 1.317 20.015 19.000 -0.503 0.000 1.285 126 A HN 0.962 nan 8.150 nan 0.000 0.405 127 K N 0.936 121.247 120.400 -0.149 0.000 2.568 127 K HA 0.694 5.014 4.320 -0.000 0.000 0.273 127 K C -3.265 173.220 176.600 -0.192 0.000 0.951 127 K CA -1.787 54.398 56.287 -0.170 0.000 0.854 127 K CB 2.377 34.735 32.500 -0.237 0.000 1.424 127 K HN 0.385 nan 8.250 nan 0.000 0.427 128 P HA -0.027 nan 4.420 nan 0.000 0.269 128 P C -0.547 176.677 177.300 -0.126 0.000 1.215 128 P CA -0.542 62.487 63.100 -0.118 0.000 0.780 128 P CB 0.496 32.144 31.700 -0.087 0.000 0.898 129 L N 2.787 123.954 121.223 -0.094 0.000 2.367 129 L HA 0.224 4.564 4.340 -0.000 0.000 0.275 129 L C 0.454 177.276 176.870 -0.080 0.000 1.129 129 L CA 0.353 55.144 54.840 -0.082 0.000 0.839 129 L CB -0.102 41.926 42.059 -0.050 0.000 1.133 129 L HN 0.203 nan 8.230 nan 0.000 0.453 130 K N 0.000 120.348 120.400 -0.087 0.000 2.780 130 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 130 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 130 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543