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_F 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 0.000 174.121 174.090 0.052 0.000 1.270 4 c CA 0.000 56.360 56.329 0.052 0.000 1.963 4 c CB 0.000 42.612 42.510 0.169 0.000 2.134 5 P HA 0.192 nan 4.420 nan 0.000 0.268 5 P C 0.819 178.233 177.300 0.190 0.000 1.208 5 P CA 0.535 63.639 63.100 0.006 0.000 0.777 5 P CB 0.343 31.935 31.700 -0.181 0.000 0.875 6 T N 1.372 116.021 114.554 0.157 0.000 1.975 6 T HA -0.268 4.082 4.350 -0.000 0.000 0.159 6 T C 1.005 175.836 174.700 0.218 0.000 1.813 6 T CA 2.314 64.514 62.100 0.168 0.000 0.950 6 T CB -1.189 67.762 68.868 0.138 0.000 0.807 6 T HN 0.588 nan 8.240 nan 0.000 0.412 7 D N 0.094 120.646 120.400 0.254 0.000 2.371 7 D HA 0.049 4.689 4.640 -0.000 0.000 0.234 7 D C 0.029 176.404 176.300 0.125 0.000 1.049 7 D CA 0.357 54.448 54.000 0.152 0.000 0.907 7 D CB -0.152 40.677 40.800 0.048 0.000 0.891 7 D HN 0.451 nan 8.370 nan 0.000 0.531 8 W N 1.333 122.683 121.300 0.085 0.000 2.375 8 W HA 0.310 4.970 4.660 -0.000 0.000 0.336 8 W C 0.776 177.395 176.519 0.167 0.000 1.160 8 W CA -0.667 56.752 57.345 0.124 0.000 1.266 8 W CB 0.922 30.441 29.460 0.097 0.000 1.195 8 W HN -0.486 nan 8.180 nan 0.000 0.599 9 K N 3.072 123.747 120.400 0.458 0.000 2.244 9 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 9 K C -0.535 176.430 176.600 0.609 0.000 0.951 9 K CA -1.024 55.545 56.287 0.469 0.000 0.826 9 K CB 1.875 34.621 32.500 0.411 0.000 1.108 9 K HN 0.574 nan 8.250 nan 0.000 0.433 10 M N 3.464 123.327 119.600 0.438 0.000 2.185 10 M HA 0.323 4.803 4.480 -0.000 0.000 0.357 10 M C -1.376 175.014 176.300 0.150 0.000 1.260 10 M CA -0.301 55.181 55.300 0.305 0.000 1.124 10 M CB 0.298 32.997 32.600 0.166 0.000 1.600 10 M HN 0.548 nan 8.290 nan 0.000 0.467 11 F N 6.252 126.133 119.950 -0.116 0.000 2.915 11 F HA 0.317 4.844 4.527 -0.000 0.000 0.350 11 F C -0.697 175.019 175.800 -0.140 0.000 1.248 11 F CA -0.666 57.061 58.000 -0.456 0.000 1.084 11 F CB 0.662 38.857 39.000 -1.342 0.000 1.391 11 F HN 0.775 nan 8.300 nan 0.000 0.548 12 N N 4.431 122.733 118.700 -0.663 0.000 2.650 12 N HA -0.180 4.560 4.740 -0.000 0.000 0.272 12 N C 1.009 176.406 175.510 -0.189 0.000 1.058 12 N CA 1.744 54.506 53.050 -0.481 0.000 0.765 12 N CB -0.909 37.151 38.487 -0.712 0.000 0.902 12 N HN 1.429 nan 8.380 nan 0.000 0.551 13 G N -1.201 107.533 108.800 -0.109 0.000 2.176 13 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.253 13 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.253 13 G C 0.153 175.040 174.900 -0.022 0.000 0.979 13 G CA 0.663 45.728 45.100 -0.057 0.000 0.641 13 G HN 0.679 nan 8.290 nan 0.000 0.530 14 R N -1.179 119.345 120.500 0.040 0.000 2.837 14 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 14 R C -0.740 175.621 176.300 0.102 0.000 0.993 14 R CA -0.435 55.667 56.100 0.002 0.000 0.931 14 R CB 1.720 31.976 30.300 -0.073 0.000 1.206 14 R HN 0.188 nan 8.270 nan 0.000 0.474 15 c N 1.558 120.157 118.600 -0.003 0.000 2.382 15 c HA 0.634 5.204 4.570 -0.000 0.000 0.327 15 c C -0.809 173.463 174.090 0.303 0.000 1.250 15 c CA -0.698 55.790 56.329 0.265 0.000 1.707 15 c CB -0.095 42.520 42.510 0.175 0.000 2.272 15 c HN 0.610 nan 8.230 nan 0.000 0.506 16 F N 2.249 122.526 119.950 0.545 0.000 2.561 16 F HA 0.808 5.334 4.527 -0.000 0.000 0.321 16 F C -0.109 175.727 175.800 0.061 0.000 1.065 16 F CA -0.850 57.380 58.000 0.383 0.000 0.934 16 F CB 1.313 40.538 39.000 0.376 0.000 1.215 16 F HN 0.383 nan 8.300 nan 0.000 0.471 17 L N 2.661 123.813 121.223 -0.119 0.000 2.482 17 L HA 0.557 4.896 4.340 -0.000 0.000 0.263 17 L C -1.951 174.812 176.870 -0.179 0.000 0.957 17 L CA -0.730 53.817 54.840 -0.488 0.000 0.836 17 L CB 1.908 43.045 42.059 -1.536 0.000 1.324 17 L HN 0.571 nan 8.230 nan 0.000 0.406 18 F N 4.713 124.518 119.950 -0.241 0.000 2.405 18 F HA 0.467 4.993 4.527 -0.000 0.000 0.355 18 F C -0.277 175.430 175.800 -0.156 0.000 1.121 18 F CA -0.379 57.529 58.000 -0.152 0.000 1.112 18 F CB 0.904 39.828 39.000 -0.126 0.000 1.126 18 F HN 0.547 nan 8.300 nan 0.000 0.481 19 N N 8.569 126.832 118.700 -0.729 0.000 2.485 19 N HA 0.356 5.096 4.740 -0.000 0.000 0.243 19 N C -2.102 172.885 175.510 -0.873 0.000 0.987 19 N CA -2.706 49.981 53.050 -0.605 0.000 0.940 19 N CB 1.381 39.666 38.487 -0.336 0.000 1.122 19 N HN 0.323 nan 8.380 nan 0.000 0.509 20 P HA -0.062 nan 4.420 nan 0.000 0.226 20 P C 0.479 177.633 177.300 -0.242 0.000 1.153 20 P CA 0.032 62.829 63.100 -0.506 0.000 0.777 20 P CB 0.450 32.048 31.700 -0.170 0.000 0.794 21 L N 1.620 122.721 121.223 -0.204 0.000 2.540 21 L HA -0.032 4.308 4.340 -0.000 0.000 0.276 21 L C 0.659 177.482 176.870 -0.079 0.000 1.212 21 L CA 0.824 55.596 54.840 -0.114 0.000 0.893 21 L CB -0.198 41.799 42.059 -0.102 0.000 1.138 21 L HN -0.058 nan 8.230 nan 0.000 0.491 22 Q N 6.446 126.219 119.800 -0.045 0.000 2.344 22 Q HA 0.421 4.761 4.340 -0.000 0.000 0.253 22 Q C -0.996 175.008 176.000 0.007 0.000 1.050 22 Q CA 0.225 56.020 55.803 -0.013 0.000 0.912 22 Q CB 0.750 29.471 28.738 -0.029 0.000 1.258 22 Q HN 0.532 nan 8.270 nan 0.000 0.443 23 L N 1.974 123.248 121.223 0.084 0.000 2.376 23 L HA 0.422 4.762 4.340 -0.000 0.000 0.258 23 L C -0.006 177.043 176.870 0.298 0.000 1.013 23 L CA -1.455 53.424 54.840 0.065 0.000 0.822 23 L CB 1.524 43.577 42.059 -0.010 0.000 1.388 23 L HN 0.620 nan 8.230 nan 0.000 0.413 24 H N -2.136 117.076 119.070 0.237 0.000 2.597 24 H HA 0.037 4.593 4.556 -0.000 0.000 0.370 24 H C 0.470 175.842 175.328 0.073 0.000 1.281 24 H CA -0.781 55.453 56.048 0.311 0.000 1.422 24 H CB 0.279 30.166 29.762 0.208 0.000 1.524 24 H HN 0.719 nan 8.280 nan 0.000 0.607 25 W N 1.113 122.232 121.300 -0.301 0.000 2.318 25 W HA -0.240 4.420 4.660 -0.000 0.000 0.313 25 W C 2.365 178.758 176.519 -0.211 0.000 1.221 25 W CA 3.075 59.945 57.345 -0.792 0.000 1.266 25 W CB -0.532 28.255 29.460 -1.122 0.000 1.150 25 W HN 0.785 nan 8.180 nan 0.000 0.496 26 A N -0.157 122.861 122.820 0.329 0.000 1.902 26 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 26 A C 1.739 179.396 177.584 0.121 0.000 1.181 26 A CA 2.138 54.323 52.037 0.247 0.000 0.623 26 A CB -1.052 18.080 19.000 0.221 0.000 0.818 26 A HN 0.300 nan 8.150 nan 0.000 0.443 27 D N -0.143 120.385 120.400 0.213 0.000 2.178 27 D HA -0.005 4.634 4.640 -0.000 0.000 0.202 27 D C 2.206 178.441 176.300 -0.108 0.000 0.974 27 D CA 1.322 55.287 54.000 -0.058 0.000 0.841 27 D CB -0.310 40.303 40.800 -0.312 0.000 0.953 27 D HN 0.420 nan 8.370 nan 0.000 0.478 28 A N 0.700 123.437 122.820 -0.139 0.000 1.930 28 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 28 A C 2.146 179.568 177.584 -0.270 0.000 1.175 28 A CA 1.704 53.636 52.037 -0.175 0.000 0.627 28 A CB -0.495 18.419 19.000 -0.143 0.000 0.815 28 A HN 0.136 nan 8.150 nan 0.000 0.443 29 Q N 0.333 119.863 119.800 -0.450 0.000 2.079 29 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 29 Q C 1.744 177.626 176.000 -0.198 0.000 0.974 29 Q CA 2.215 57.753 55.803 -0.441 0.000 0.840 29 Q CB -0.422 27.890 28.738 -0.710 0.000 0.898 29 Q HN 0.743 nan 8.270 nan 0.000 0.430 30 E N -0.483 119.635 120.200 -0.137 0.000 2.077 30 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 30 E C 1.977 178.547 176.600 -0.051 0.000 0.989 30 E CA 1.168 57.530 56.400 -0.062 0.000 0.800 30 E CB -0.232 29.449 29.700 -0.031 0.000 0.746 30 E HN 0.326 nan 8.360 nan 0.000 0.452 31 S N 0.033 115.694 115.700 -0.066 0.000 2.382 31 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 31 S C 2.120 176.714 174.600 -0.010 0.000 1.027 31 S CA 1.101 59.276 58.200 -0.042 0.000 0.991 31 S CB -0.275 62.888 63.200 -0.061 0.000 0.823 31 S HN 0.393 nan 8.310 nan 0.000 0.469 32 c N 1.184 119.770 118.600 -0.024 0.000 2.440 32 c HA 0.093 4.663 4.570 -0.000 0.000 0.278 32 c C 2.626 176.746 174.090 0.049 0.000 1.295 32 c CA 0.672 57.026 56.329 0.042 0.000 1.738 32 c CB -1.350 41.166 42.510 0.011 0.000 1.987 32 c HN 0.619 nan 8.230 nan 0.000 0.492 33 M N 0.477 120.079 119.600 0.002 0.000 2.213 33 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 33 M C 2.083 178.388 176.300 0.008 0.000 1.062 33 M CA 1.517 56.818 55.300 0.001 0.000 1.105 33 M CB -0.414 32.179 32.600 -0.011 0.000 1.385 33 M HN 0.355 nan 8.290 nan 0.000 0.417 34 K N 0.327 120.736 120.400 0.015 0.000 2.360 34 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 34 K C 0.596 177.215 176.600 0.031 0.000 1.046 34 K CA 0.873 57.171 56.287 0.018 0.000 0.945 34 K CB -0.026 32.484 32.500 0.017 0.000 0.750 34 K HN 0.471 nan 8.250 nan 0.000 0.464 35 E N -0.576 119.659 120.200 0.058 0.000 2.624 35 E HA 0.119 4.469 4.350 -0.000 0.000 0.210 35 E C 0.238 176.812 176.600 -0.043 0.000 0.997 35 E CA -0.060 56.377 56.400 0.061 0.000 0.999 35 E CB 1.140 30.995 29.700 0.260 0.000 1.040 35 E HN 0.324 nan 8.360 nan 0.000 0.469 36 G N 1.103 109.881 108.800 -0.038 0.000 2.198 36 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 36 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 36 G C 0.242 175.093 174.900 -0.081 0.000 1.025 36 G CA 0.360 45.416 45.100 -0.074 0.000 0.769 36 G HN 0.485 nan 8.290 nan 0.000 0.507 37 A N -0.937 121.874 122.820 -0.016 0.000 2.464 37 A HA 0.918 5.238 4.320 -0.000 0.000 0.268 37 A C -0.022 177.578 177.584 0.026 0.000 1.244 37 A CA -0.636 51.413 52.037 0.020 0.000 0.871 37 A CB 1.176 20.292 19.000 0.192 0.000 1.400 37 A HN 0.312 nan 8.150 nan 0.000 0.455 38 N N -0.844 117.874 118.700 0.030 0.000 2.357 38 N HA 0.409 5.149 4.740 -0.000 0.000 0.284 38 N C -1.245 174.271 175.510 0.009 0.000 1.236 38 N CA -0.525 52.533 53.050 0.014 0.000 0.774 38 N CB 1.523 40.035 38.487 0.042 0.000 1.534 38 N HN 0.551 nan 8.380 nan 0.000 0.478 39 L N 1.445 122.648 121.223 -0.033 0.000 2.485 39 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 39 L C 1.172 178.078 176.870 0.060 0.000 1.207 39 L CA -0.136 54.694 54.840 -0.017 0.000 0.855 39 L CB 0.270 42.265 42.059 -0.107 0.000 1.114 39 L HN 0.588 nan 8.230 nan 0.000 0.485 40 A N 3.042 125.901 122.820 0.065 0.000 2.466 40 A HA 0.377 4.697 4.320 -0.000 0.000 0.238 40 A C 0.252 177.735 177.584 -0.168 0.000 1.074 40 A CA -0.123 51.928 52.037 0.024 0.000 0.774 40 A CB 0.233 19.352 19.000 0.199 0.000 1.015 40 A HN 0.754 nan 8.150 nan 0.000 0.498 41 S N 0.338 115.781 115.700 -0.428 0.000 2.578 41 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 41 S C -0.566 173.478 174.600 -0.927 0.000 1.091 41 S CA -0.622 56.719 58.200 -1.432 0.000 1.032 41 S CB 1.110 63.451 63.200 -1.431 0.000 1.064 41 S HN 0.531 nan 8.310 nan 0.000 0.508 42 I N 2.120 122.043 120.570 -1.078 0.000 2.498 42 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 42 I C 0.019 175.908 176.117 -0.381 0.000 1.032 42 I CA -0.670 60.429 61.300 -0.335 0.000 1.073 42 I CB 1.806 39.920 38.000 0.191 0.000 1.251 42 I HN 0.818 nan 8.210 nan 0.000 0.426 43 H N 3.569 122.637 119.070 -0.003 0.000 2.923 43 H HA 0.295 4.851 4.556 -0.000 0.000 0.268 43 H C -0.080 175.094 175.328 -0.256 0.000 1.148 43 H CA -0.011 56.056 56.048 0.032 0.000 1.146 43 H CB 0.981 30.782 29.762 0.066 0.000 1.607 43 H HN 0.673 nan 8.280 nan 0.000 0.566 44 S N -0.424 114.864 115.700 -0.688 0.000 2.615 44 S HA 0.100 4.570 4.470 -0.000 0.000 0.268 44 S C 0.324 174.376 174.600 -0.914 0.000 1.146 44 S CA -0.830 56.906 58.200 -0.773 0.000 0.818 44 S CB 1.468 64.549 63.200 -0.197 0.000 1.111 44 S HN 0.007 nan 8.310 nan 0.000 0.465 45 L N 1.274 122.207 121.223 -0.482 0.000 2.083 45 L HA 0.132 4.472 4.340 -0.000 0.000 0.209 45 L C 2.200 178.979 176.870 -0.152 0.000 1.083 45 L CA 2.210 56.933 54.840 -0.195 0.000 0.752 45 L CB -1.187 40.859 42.059 -0.022 0.000 0.899 45 L HN 0.850 nan 8.230 nan 0.000 0.433 46 E N -0.096 120.040 120.200 -0.108 0.000 2.077 46 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 46 E C 2.173 178.648 176.600 -0.208 0.000 0.989 46 E CA 1.562 57.935 56.400 -0.044 0.000 0.800 46 E CB -0.242 29.524 29.700 0.109 0.000 0.746 46 E HN 0.647 nan 8.360 nan 0.000 0.452 47 E N -0.139 119.906 120.200 -0.258 0.000 2.106 47 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 47 E C 2.011 178.388 176.600 -0.373 0.000 0.984 47 E CA 1.073 57.162 56.400 -0.518 0.000 0.806 47 E CB -0.054 29.532 29.700 -0.189 0.000 0.750 47 E HN 0.154 nan 8.360 nan 0.000 0.458 48 S N -0.676 114.889 115.700 -0.225 0.000 2.368 48 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 48 S C 1.978 176.513 174.600 -0.108 0.000 1.030 48 S CA 1.876 60.033 58.200 -0.072 0.000 0.999 48 S CB -0.447 62.785 63.200 0.054 0.000 0.844 48 S HN 0.331 nan 8.310 nan 0.000 0.459 49 T N 1.371 115.849 114.554 -0.127 0.000 2.746 49 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 49 T C 1.326 175.922 174.700 -0.174 0.000 1.039 49 T CA 1.525 63.555 62.100 -0.117 0.000 1.142 49 T CB -0.544 68.276 68.868 -0.079 0.000 0.866 49 T HN 0.544 nan 8.240 nan 0.000 0.444 50 F N 1.834 121.527 119.950 -0.429 0.000 2.102 50 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 50 F C 2.234 177.764 175.800 -0.450 0.000 1.105 50 F CA 0.868 58.556 58.000 -0.520 0.000 1.239 50 F CB -0.594 37.794 39.000 -1.021 0.000 0.991 50 F HN -0.098 nan 8.300 nan 0.000 0.474 51 V N 0.816 120.478 119.914 -0.421 0.000 2.343 51 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 51 V C 2.360 178.258 176.094 -0.326 0.000 1.051 51 V CA 2.211 64.281 62.300 -0.384 0.000 1.036 51 V CB -0.740 30.970 31.823 -0.189 0.000 0.654 51 V HN 0.297 nan 8.190 nan 0.000 0.451 52 K N -0.172 120.079 120.400 -0.249 0.000 2.152 52 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 52 K C 2.009 178.437 176.600 -0.286 0.000 1.048 52 K CA 1.509 57.668 56.287 -0.213 0.000 0.933 52 K CB -0.179 32.239 32.500 -0.137 0.000 0.721 52 K HN 0.580 nan 8.250 nan 0.000 0.447 53 E N 0.514 120.504 120.200 -0.351 0.000 2.338 53 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 53 E C 1.475 177.839 176.600 -0.394 0.000 1.007 53 E CA 0.576 56.764 56.400 -0.353 0.000 0.849 53 E CB 0.056 29.526 29.700 -0.382 0.000 0.774 53 E HN 0.308 nan 8.360 nan 0.000 0.506 54 L N 0.235 121.185 121.223 -0.455 0.000 2.529 54 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 54 L C 1.975 178.461 176.870 -0.640 0.000 1.113 54 L CA 0.692 55.279 54.840 -0.421 0.000 0.861 54 L CB -0.050 41.819 42.059 -0.316 0.000 1.012 54 L HN 0.112 nan 8.230 nan 0.000 0.461 55 T N -2.928 111.226 114.554 -0.666 0.000 3.244 55 T HA 0.262 4.612 4.350 -0.000 0.000 0.254 55 T C 0.607 174.930 174.700 -0.629 0.000 1.024 55 T CA 0.235 61.752 62.100 -0.972 0.000 0.920 55 T CB -0.354 68.167 68.868 -0.578 0.000 1.042 55 T HN 0.431 nan 8.240 nan 0.000 0.572 56 S N -0.183 115.243 115.700 -0.457 0.000 3.859 56 S HA -0.128 4.342 4.470 -0.000 0.000 0.678 56 S C 1.270 175.754 174.600 -0.193 0.000 1.658 56 S CA -0.038 58.002 58.200 -0.267 0.000 1.761 56 S CB -1.300 61.772 63.200 -0.213 0.000 0.350 56 S HN 1.582 nan 8.310 nan 0.000 1.312 57 A N 0.654 123.394 122.820 -0.132 0.000 2.019 57 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 57 A C 1.627 179.157 177.584 -0.089 0.000 1.164 57 A CA 1.988 53.965 52.037 -0.100 0.000 0.644 57 A CB -0.915 18.041 19.000 -0.073 0.000 0.805 57 A HN 0.834 nan 8.150 nan 0.000 0.449 58 D N -0.686 119.660 120.400 -0.090 0.000 2.349 58 D HA 0.136 4.775 4.640 -0.000 0.000 0.224 58 D C 0.299 176.552 176.300 -0.078 0.000 1.029 58 D CA 0.114 54.073 54.000 -0.068 0.000 0.879 58 D CB -0.297 40.474 40.800 -0.049 0.000 0.906 58 D HN 0.399 nan 8.370 nan 0.000 0.528 59 L N 0.955 122.106 121.223 -0.120 0.000 3.887 59 L HA -0.233 4.107 4.340 -0.000 0.000 0.546 59 L C -0.154 176.661 176.870 -0.093 0.000 1.196 59 L CA -0.109 54.656 54.840 -0.125 0.000 0.777 59 L CB -1.478 40.530 42.059 -0.085 0.000 1.346 59 L HN 0.119 nan 8.230 nan 0.000 0.810 60 I N 2.233 122.737 120.570 -0.111 0.000 2.668 60 I HA 0.062 4.231 4.170 -0.000 0.000 0.285 60 I C -1.479 174.646 176.117 0.012 0.000 1.168 60 I CA -1.413 59.878 61.300 -0.015 0.000 1.424 60 I CB 0.269 38.318 38.000 0.082 0.000 1.377 60 I HN 0.085 nan 8.210 nan 0.000 0.560 61 P HA 0.037 nan 4.420 nan 0.000 0.264 61 P C -1.033 176.205 177.300 -0.104 0.000 1.193 61 P CA 0.434 63.469 63.100 -0.109 0.000 0.763 61 P CB 0.604 32.189 31.700 -0.192 0.000 0.810 62 S N 1.725 117.352 115.700 -0.121 0.000 2.546 62 S HA 0.381 4.851 4.470 -0.000 0.000 0.274 62 S C -1.210 173.375 174.600 -0.025 0.000 1.121 62 S CA -0.624 57.559 58.200 -0.028 0.000 0.887 62 S CB 0.747 64.056 63.200 0.183 0.000 1.094 62 S HN 0.346 nan 8.310 nan 0.000 0.474 63 W N 2.076 123.431 121.300 0.092 0.000 2.170 63 W HA 0.468 5.128 4.660 -0.000 0.000 0.336 63 W C -0.006 176.565 176.519 0.087 0.000 1.283 63 W CA -0.459 56.966 57.345 0.134 0.000 1.224 63 W CB 0.439 29.994 29.460 0.158 0.000 1.132 63 W HN 0.286 nan 8.180 nan 0.000 0.571 64 I N 1.401 122.247 120.570 0.460 0.000 3.108 64 I HA 0.270 4.440 4.170 -0.000 0.000 0.312 64 I C 1.017 177.437 176.117 0.505 0.000 1.095 64 I CA -1.055 60.425 61.300 0.300 0.000 1.000 64 I CB 1.156 39.209 38.000 0.088 0.000 1.229 64 I HN 0.618 nan 8.210 nan 0.000 0.454 65 G N 1.552 110.656 108.800 0.506 0.000 3.374 65 G HA2 0.391 4.351 3.960 -0.000 0.000 0.252 65 G HA3 0.391 4.351 3.960 -0.000 0.000 0.252 65 G C 0.339 175.764 174.900 0.875 0.000 1.326 65 G CA -0.086 45.424 45.100 0.683 0.000 1.133 65 G HN 0.739 nan 8.290 nan 0.000 0.528 66 G N -0.379 108.793 108.800 0.621 0.000 2.420 66 G HA2 0.659 4.619 3.960 -0.000 0.000 0.331 66 G HA3 0.659 4.619 3.960 -0.000 0.000 0.331 66 G C -0.545 174.448 174.900 0.154 0.000 1.168 66 G CA -0.064 45.111 45.100 0.124 0.000 0.936 66 G HN 0.638 nan 8.290 nan 0.000 0.479 67 T N -1.376 113.273 114.554 0.158 0.000 2.840 67 T HA 0.513 4.863 4.350 -0.000 0.000 0.317 67 T C -1.352 173.295 174.700 -0.088 0.000 1.401 67 T CA -0.540 61.577 62.100 0.028 0.000 1.028 67 T CB 2.357 71.005 68.868 -0.366 0.000 1.317 67 T HN 0.554 nan 8.240 nan 0.000 0.495 68 D N 0.278 120.373 120.400 -0.508 0.000 2.895 68 D HA 0.201 4.841 4.640 -0.000 0.000 0.350 68 D C 0.986 177.015 176.300 -0.452 0.000 1.389 68 D CA -0.370 53.181 54.000 -0.748 0.000 0.812 68 D CB -0.749 38.984 40.800 -1.779 0.000 1.164 68 D HN 0.506 nan 8.370 nan 0.000 0.455 69 c N 0.125 118.544 118.600 -0.301 0.000 2.456 69 c HA -0.012 4.558 4.570 -0.000 0.000 0.279 69 c C 2.290 176.274 174.090 -0.177 0.000 1.427 69 c CA 0.569 56.751 56.329 -0.245 0.000 1.778 69 c CB -0.610 41.739 42.510 -0.268 0.000 1.842 69 c HN 0.389 nan 8.230 nan 0.000 0.531 70 Q N 0.200 119.918 119.800 -0.136 0.000 2.036 70 Q HA 0.111 4.451 4.340 -0.000 0.000 0.195 70 Q C 0.460 176.407 176.000 -0.089 0.000 0.971 70 Q CA 1.041 56.786 55.803 -0.097 0.000 0.826 70 Q CB 0.011 28.704 28.738 -0.075 0.000 0.896 70 Q HN 0.399 nan 8.270 nan 0.000 0.449 71 V N 0.585 120.449 119.914 -0.083 0.000 2.525 71 V HA 0.281 4.401 4.120 -0.000 0.000 0.299 71 V C -0.561 175.424 176.094 -0.180 0.000 1.034 71 V CA -0.948 61.295 62.300 -0.095 0.000 0.863 71 V CB 1.710 33.511 31.823 -0.038 0.000 0.999 71 V HN 0.204 nan 8.190 nan 0.000 0.423 72 S N 4.328 119.913 115.700 -0.192 0.000 2.573 72 S HA 0.130 4.600 4.470 -0.000 0.000 0.297 72 S C 1.310 175.747 174.600 -0.272 0.000 1.280 72 S CA 1.330 59.377 58.200 -0.255 0.000 1.061 72 S CB 0.001 63.098 63.200 -0.172 0.000 0.812 72 S HN 2.233 nan 8.310 nan 0.000 0.500 73 T N 1.288 115.592 114.554 -0.417 0.000 6.412 73 T HA -0.191 4.159 4.350 -0.000 0.000 0.279 73 T C -0.144 174.323 174.700 -0.388 0.000 2.177 73 T CA 1.022 62.928 62.100 -0.324 0.000 3.599 73 T CB -1.488 67.319 68.868 -0.103 0.000 1.259 73 T HN 0.741 nan 8.240 nan 0.000 1.146 74 R N 1.019 121.232 120.500 -0.478 0.000 2.233 74 R HA 0.528 4.868 4.340 -0.000 0.000 0.334 74 R C -0.597 175.329 176.300 -0.624 0.000 1.037 74 R CA -0.886 54.976 56.100 -0.398 0.000 0.920 74 R CB -0.147 30.054 30.300 -0.164 0.000 1.137 74 R HN 0.533 nan 8.270 nan 0.000 0.492 75 W N 3.323 124.367 121.300 -0.428 0.000 2.315 75 W HA 0.440 5.100 4.660 -0.000 0.000 0.316 75 W C -0.075 175.996 176.519 -0.746 0.000 1.211 75 W CA -0.231 56.865 57.345 -0.414 0.000 1.201 75 W CB 0.675 29.986 29.460 -0.247 0.000 1.184 75 W HN 0.318 nan 8.180 nan 0.000 0.544 76 F N 0.879 120.862 119.950 0.055 0.000 2.588 76 F HA 0.466 4.993 4.527 -0.000 0.000 0.310 76 F C -0.657 175.160 175.800 0.029 0.000 1.082 76 F CA -1.516 56.504 58.000 0.033 0.000 0.929 76 F CB 1.112 40.151 39.000 0.064 0.000 1.254 76 F HN 0.226 nan 8.300 nan 0.000 0.455 77 W N 3.269 124.817 121.300 0.412 0.000 2.512 77 W HA 0.389 5.049 4.660 -0.000 0.000 0.335 77 W C 1.009 177.705 176.519 0.296 0.000 1.088 77 W CA -0.919 56.617 57.345 0.318 0.000 1.236 77 W CB 1.064 30.692 29.460 0.279 0.000 1.307 77 W HN 0.344 nan 8.180 nan 0.000 0.567 78 M N 1.586 121.527 119.600 0.569 0.000 2.394 78 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 78 M C 1.146 177.608 176.300 0.270 0.000 1.073 78 M CA 1.257 56.783 55.300 0.376 0.000 1.111 78 M CB -1.088 31.718 32.600 0.343 0.000 1.401 78 M HN 0.462 nan 8.290 nan 0.000 0.448 79 D N -0.683 119.884 120.400 0.278 0.000 2.336 79 D HA 0.023 4.663 4.640 -0.000 0.000 0.228 79 D C 0.727 177.142 176.300 0.192 0.000 1.120 79 D CA 0.813 54.919 54.000 0.177 0.000 0.839 79 D CB -0.499 40.367 40.800 0.110 0.000 0.932 79 D HN 0.361 nan 8.370 nan 0.000 0.509 80 S N -2.111 113.747 115.700 0.262 0.000 3.270 80 S HA -0.267 4.203 4.470 -0.000 0.000 0.293 80 S C 0.542 175.306 174.600 0.274 0.000 1.278 80 S CA 1.225 59.575 58.200 0.251 0.000 1.038 80 S CB -3.197 60.097 63.200 0.156 0.000 1.218 80 S HN 0.733 nan 8.310 nan 0.000 0.659 81 T N 0.697 115.449 114.554 0.331 0.000 2.849 81 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 81 T C 0.400 175.412 174.700 0.520 0.000 1.004 81 T CA -0.094 62.192 62.100 0.309 0.000 1.021 81 T CB 1.343 70.344 68.868 0.222 0.000 1.013 81 T HN 1.401 nan 8.240 nan 0.000 0.527 82 S N 1.618 117.571 115.700 0.422 0.000 2.601 82 S HA 0.371 4.841 4.470 -0.000 0.000 0.271 82 S C 0.300 175.296 174.600 0.659 0.000 1.305 82 S CA -1.050 57.416 58.200 0.444 0.000 1.022 82 S CB 0.248 63.610 63.200 0.270 0.000 0.940 82 S HN 0.664 nan 8.310 nan 0.000 0.525 83 M N 3.432 123.291 119.600 0.432 0.000 2.725 83 M HA 0.155 4.635 4.480 -0.000 0.000 0.322 83 M C -0.285 176.210 176.300 0.325 0.000 1.393 83 M CA -0.310 55.199 55.300 0.348 0.000 1.452 83 M CB -0.399 32.218 32.600 0.027 0.000 1.242 83 M HN 0.915 nan 8.290 nan 0.000 0.487 84 D N 1.575 122.248 120.400 0.454 0.000 2.469 84 D HA 0.060 4.700 4.640 -0.000 0.000 0.215 84 D C -0.355 176.150 176.300 0.343 0.000 1.154 84 D CA -0.010 54.190 54.000 0.334 0.000 0.832 84 D CB 0.046 41.037 40.800 0.319 0.000 1.008 84 D HN 0.381 nan 8.370 nan 0.000 0.506 85 Y N 0.629 121.053 120.300 0.206 0.000 2.552 85 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 85 Y C -2.012 173.842 175.900 -0.076 0.000 1.094 85 Y CA -1.091 57.048 58.100 0.065 0.000 1.028 85 Y CB 1.723 40.245 38.460 0.103 0.000 1.321 85 Y HN 0.087 nan 8.280 nan 0.000 0.456 86 A N 3.309 125.355 122.820 -1.289 0.000 2.594 86 A HA 0.539 4.859 4.320 -0.000 0.000 0.295 86 A C -1.887 174.461 177.584 -2.061 0.000 1.071 86 A CA -0.433 50.583 52.037 -1.701 0.000 0.685 86 A CB 1.608 19.935 19.000 -1.121 0.000 1.285 86 A HN 0.676 nan 8.150 nan 0.000 0.405 87 D N 0.806 119.683 120.400 -2.539 0.000 2.938 87 D HA 0.294 4.934 4.640 -0.000 0.000 0.369 87 D C -1.046 174.632 176.300 -1.037 0.000 1.301 87 D CA -0.151 52.906 54.000 -1.572 0.000 0.805 87 D CB -0.155 39.808 40.800 -1.396 0.000 1.161 87 D HN 0.475 nan 8.370 nan 0.000 0.474 88 W N 0.925 121.875 121.300 -0.583 0.000 2.193 88 W HA 0.184 4.844 4.660 -0.000 0.000 0.338 88 W C 1.097 177.520 176.519 -0.161 0.000 1.310 88 W CA -0.874 56.323 57.345 -0.247 0.000 1.243 88 W CB 0.468 29.804 29.460 -0.206 0.000 1.165 88 W HN 0.073 nan 8.180 nan 0.000 0.566 89 c N 2.572 121.317 118.600 0.243 0.000 2.649 89 c HA 0.452 5.022 4.570 -0.000 0.000 0.377 89 c C 1.070 175.211 174.090 0.085 0.000 1.321 89 c CA -0.773 55.628 56.329 0.120 0.000 2.368 89 c CB -0.313 42.272 42.510 0.126 0.000 2.597 89 c HN 0.722 nan 8.230 nan 0.000 0.678 90 A N 1.711 124.555 122.820 0.041 0.000 2.565 90 A HA 0.418 4.738 4.320 -0.000 0.000 0.237 90 A C 1.174 178.762 177.584 0.007 0.000 1.053 90 A CA 0.726 52.773 52.037 0.017 0.000 0.755 90 A CB -0.584 18.421 19.000 0.008 0.000 0.980 90 A HN 2.569 nan 8.150 nan 0.000 0.506 91 A N 0.927 123.737 122.820 -0.017 0.000 2.979 91 A HA -0.177 4.143 4.320 -0.000 0.000 0.260 91 A C 0.443 177.982 177.584 -0.074 0.000 1.282 91 A CA 1.723 53.736 52.037 -0.039 0.000 0.971 91 A CB -2.195 16.792 19.000 -0.022 0.000 1.124 91 A HN 1.278 nan 8.150 nan 0.000 0.826 92 Q N -0.093 119.656 119.800 -0.085 0.000 2.257 92 Q HA 0.687 5.027 4.340 -0.000 0.000 0.262 92 Q C -2.385 173.279 176.000 -0.559 0.000 0.997 92 Q CA -1.744 53.945 55.803 -0.190 0.000 0.873 92 Q CB 1.853 30.614 28.738 0.038 0.000 1.312 92 Q HN 0.474 nan 8.270 nan 0.000 0.450 93 P HA 0.228 nan 4.420 nan 0.000 0.280 93 P C -0.672 176.447 177.300 -0.303 0.000 1.272 93 P CA -0.263 62.378 63.100 -0.765 0.000 0.819 93 P CB 1.177 32.103 31.700 -1.291 0.000 1.122 94 D N -0.466 119.854 120.400 -0.133 0.000 2.289 94 D HA -0.071 4.569 4.640 -0.000 0.000 0.207 94 D C 0.997 177.269 176.300 -0.046 0.000 0.966 94 D CA 2.046 56.006 54.000 -0.066 0.000 0.868 94 D CB -0.198 40.587 40.800 -0.025 0.000 0.943 94 D HN 0.658 nan 8.370 nan 0.000 0.514 95 T N -2.086 112.465 114.554 -0.004 0.000 8.089 95 T HA -0.247 4.103 4.350 -0.000 0.000 0.315 95 T C 0.607 175.247 174.700 -0.101 0.000 2.025 95 T CA 1.590 63.664 62.100 -0.043 0.000 3.021 95 T CB -2.775 66.061 68.868 -0.053 0.000 2.356 95 T HN 0.257 nan 8.240 nan 0.000 1.220 96 T N 0.103 114.619 114.554 -0.063 0.000 2.919 96 T HA 0.618 4.968 4.350 -0.000 0.000 0.302 96 T C 1.660 176.308 174.700 -0.086 0.000 1.031 96 T CA -0.304 61.756 62.100 -0.068 0.000 1.127 96 T CB 1.125 69.968 68.868 -0.041 0.000 0.952 96 T HN 0.324 nan 8.240 nan 0.000 0.540 97 L N 2.168 123.334 121.223 -0.096 0.000 2.191 97 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 97 L C 3.119 179.936 176.870 -0.089 0.000 1.103 97 L CA 1.567 56.340 54.840 -0.110 0.000 0.769 97 L CB -0.990 41.008 42.059 -0.102 0.000 0.908 97 L HN 1.008 nan 8.230 nan 0.000 0.438 98 T N -2.150 112.368 114.554 -0.061 0.000 2.962 98 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 98 T C 0.744 175.416 174.700 -0.046 0.000 1.088 98 T CA 0.849 62.921 62.100 -0.047 0.000 1.127 98 T CB -0.299 68.553 68.868 -0.026 0.000 0.883 98 T HN 0.602 nan 8.240 nan 0.000 0.493 99 E N 0.425 120.604 120.200 -0.034 0.000 3.132 99 E HA 0.385 4.735 4.350 -0.000 0.000 0.241 99 E C 0.312 176.927 176.600 0.026 0.000 1.196 99 E CA -0.722 55.678 56.400 0.001 0.000 0.869 99 E CB -0.013 29.705 29.700 0.030 0.000 1.387 99 E HN 0.553 nan 8.360 nan 0.000 0.393 100 c N -1.114 117.463 118.600 -0.038 0.000 2.974 100 c HA 0.504 5.074 4.570 -0.000 0.000 0.282 100 c C 0.638 174.708 174.090 -0.034 0.000 1.292 100 c CA -0.523 55.763 56.329 -0.072 0.000 1.710 100 c CB -1.427 40.955 42.510 -0.213 0.000 2.036 100 c HN 0.569 nan 8.230 nan 0.000 0.629 101 c N 1.916 120.502 118.600 -0.022 0.000 2.358 101 c HA 0.598 5.168 4.570 -0.000 0.000 0.342 101 c C 0.339 174.635 174.090 0.344 0.000 1.234 101 c CA -0.509 55.754 56.329 -0.109 0.000 1.969 101 c CB 0.092 42.254 42.510 -0.580 0.000 2.346 101 c HN 0.544 nan 8.230 nan 0.000 0.525 102 I N 3.243 124.023 120.570 0.350 0.000 2.371 102 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 102 I C 0.246 176.607 176.117 0.407 0.000 1.028 102 I CA 0.367 61.861 61.300 0.322 0.000 1.345 102 I CB 0.481 38.463 38.000 -0.030 0.000 1.407 102 I HN 0.640 nan 8.210 nan 0.000 0.501 103 Q N 7.975 127.926 119.800 0.253 0.000 2.337 103 Q HA 0.606 4.946 4.340 -0.000 0.000 0.266 103 Q C -0.888 175.071 176.000 -0.069 0.000 1.023 103 Q CA -0.902 54.919 55.803 0.030 0.000 0.829 103 Q CB 2.071 30.653 28.738 -0.259 0.000 1.306 103 Q HN 0.728 nan 8.270 nan 0.000 0.449 104 M N 1.585 121.114 119.600 -0.118 0.000 2.753 104 M HA 0.503 4.983 4.480 -0.000 0.000 0.299 104 M C -0.269 176.039 176.300 0.013 0.000 1.219 104 M CA -0.259 55.025 55.300 -0.027 0.000 0.900 104 M CB 1.167 33.719 32.600 -0.079 0.000 1.628 104 M HN 0.863 nan 8.290 nan 0.000 0.502 105 N N -1.061 117.692 118.700 0.087 0.000 2.741 105 N HA -0.123 4.617 4.740 -0.000 0.000 0.250 105 N C -1.214 174.297 175.510 0.001 0.000 1.115 105 N CA 0.009 53.076 53.050 0.028 0.000 0.724 105 N CB -0.886 37.592 38.487 -0.015 0.000 1.090 105 N HN 0.439 nan 8.380 nan 0.000 0.558 106 V N 0.712 120.643 119.914 0.028 0.000 2.498 106 V HA 0.626 4.746 4.120 -0.000 0.000 0.279 106 V C 1.327 177.438 176.094 0.030 0.000 1.048 106 V CA 0.603 62.910 62.300 0.010 0.000 0.967 106 V CB 0.889 32.732 31.823 0.033 0.000 0.988 106 V HN 0.562 nan 8.190 nan 0.000 0.473 107 G N 4.114 112.925 108.800 0.018 0.000 2.750 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.228 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.228 107 G C 0.520 175.428 174.900 0.014 0.000 1.367 107 G CA 0.048 45.160 45.100 0.021 0.000 0.871 107 G HN 1.243 nan 8.290 nan 0.000 0.560 108 I N -1.840 118.738 120.570 0.012 0.000 2.493 108 I HA 0.156 4.326 4.170 -0.000 0.000 0.254 108 I C 2.354 178.474 176.117 0.004 0.000 1.160 108 I CA 1.904 63.207 61.300 0.005 0.000 1.445 108 I CB -0.759 37.244 38.000 0.004 0.000 1.086 108 I HN 0.703 nan 8.210 nan 0.000 0.433 109 G N 0.916 109.723 108.800 0.011 0.000 2.744 109 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.211 109 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.211 109 G C 0.738 175.645 174.900 0.012 0.000 1.143 109 G CA -0.198 44.907 45.100 0.008 0.000 0.788 109 G HN 0.326 nan 8.290 nan 0.000 0.534 110 K N -0.439 119.973 120.400 0.020 0.000 3.278 110 K HA -0.177 4.143 4.320 -0.000 0.000 0.270 110 K C 0.581 177.219 176.600 0.064 0.000 0.955 110 K CA 0.972 57.277 56.287 0.030 0.000 0.723 110 K CB -2.858 29.647 32.500 0.009 0.000 1.382 110 K HN 0.636 nan 8.250 nan 0.000 0.461 111 c N -2.742 115.912 118.600 0.090 0.000 2.857 111 c HA 0.754 5.324 4.570 -0.000 0.000 0.397 111 c C 0.428 174.703 174.090 0.307 0.000 1.558 111 c CA -1.376 55.025 56.329 0.121 0.000 1.694 111 c CB 0.637 43.169 42.510 0.037 0.000 2.120 111 c HN 0.394 nan 8.230 nan 0.000 0.475 112 W N 1.771 123.061 121.300 -0.016 0.000 2.381 112 W HA 0.621 5.281 4.660 -0.000 0.000 0.329 112 W C 0.209 176.875 176.519 0.244 0.000 1.157 112 W CA -0.397 56.953 57.345 0.008 0.000 1.240 112 W CB 0.070 29.334 29.460 -0.326 0.000 1.199 112 W HN 0.692 nan 8.180 nan 0.000 0.579 113 N N 2.149 121.139 118.700 0.483 0.000 2.369 113 N HA 0.051 4.791 4.740 -0.000 0.000 0.287 113 N C -1.641 174.111 175.510 0.403 0.000 1.067 113 N CA -0.407 52.884 53.050 0.403 0.000 0.888 113 N CB 1.730 40.347 38.487 0.216 0.000 1.616 113 N HN 0.415 nan 8.380 nan 0.000 0.482 114 D N 1.373 122.004 120.400 0.385 0.000 2.351 114 D HA 0.251 4.891 4.640 -0.000 0.000 0.251 114 D C 0.267 176.722 176.300 0.258 0.000 1.137 114 D CA 0.089 54.318 54.000 0.381 0.000 0.879 114 D CB 1.152 42.218 40.800 0.443 0.000 1.181 114 D HN 0.432 nan 8.370 nan 0.000 0.448 115 T N -1.732 112.999 114.554 0.296 0.000 2.883 115 T HA 0.567 4.917 4.350 -0.000 0.000 0.296 115 T C -3.043 171.769 174.700 0.188 0.000 1.117 115 T CA -2.478 59.752 62.100 0.216 0.000 1.006 115 T CB 1.617 70.615 68.868 0.216 0.000 1.191 115 T HN -0.018 nan 8.240 nan 0.000 0.508 116 P HA 0.161 nan 4.420 nan 0.000 0.260 116 P C 0.752 178.096 177.300 0.073 0.000 1.185 116 P CA -0.243 62.773 63.100 -0.139 0.000 0.763 116 P CB -0.115 31.295 31.700 -0.484 0.000 0.776 117 c N 1.887 120.489 118.600 0.003 0.000 2.409 117 c HA -0.115 4.455 4.570 -0.000 0.000 0.288 117 c C 2.303 176.454 174.090 0.102 0.000 1.395 117 c CA 1.719 57.999 56.329 -0.082 0.000 1.792 117 c CB -1.859 40.490 42.510 -0.268 0.000 1.847 117 c HN 0.611 nan 8.230 nan 0.000 0.534 118 T N -3.025 111.617 114.554 0.146 0.000 3.113 118 T HA -0.004 4.346 4.350 -0.000 0.000 0.256 118 T C 0.447 175.441 174.700 0.489 0.000 1.131 118 T CA 0.419 62.659 62.100 0.234 0.000 1.074 118 T CB -0.434 68.524 68.868 0.151 0.000 0.944 118 T HN 0.515 nan 8.240 nan 0.000 0.516 119 H N 1.435 120.757 119.070 0.419 0.000 2.790 119 H HA 0.358 4.914 4.556 -0.000 0.000 0.358 119 H C 0.274 175.801 175.328 0.331 0.000 1.103 119 H CA -1.370 54.859 56.048 0.301 0.000 1.426 119 H CB 0.205 30.130 29.762 0.272 0.000 1.424 119 H HN 0.116 nan 8.280 nan 0.000 0.599 120 L N 4.715 125.993 121.223 0.093 0.000 2.292 120 L HA 0.284 4.623 4.340 -0.000 0.000 0.284 120 L C 0.453 177.097 176.870 -0.378 0.000 1.065 120 L CA 0.202 55.064 54.840 0.037 0.000 0.806 120 L CB 0.089 42.142 42.059 -0.011 0.000 1.175 120 L HN 0.618 nan 8.230 nan 0.000 0.431 121 H N 0.445 119.574 119.070 0.097 0.000 3.017 121 H HA 0.372 4.928 4.556 -0.000 0.000 0.346 121 H C -0.423 174.881 175.328 -0.041 0.000 1.286 121 H CA -0.579 55.379 56.048 -0.149 0.000 1.120 121 H CB 1.936 31.306 29.762 -0.653 0.000 1.860 121 H HN 0.467 nan 8.280 nan 0.000 0.542 122 S N 0.472 116.219 115.700 0.078 0.000 2.626 122 S HA 0.434 4.904 4.470 -0.000 0.000 0.257 122 S C 0.268 174.885 174.600 0.027 0.000 1.288 122 S CA -0.218 57.954 58.200 -0.046 0.000 0.980 122 S CB 0.644 63.798 63.200 -0.076 0.000 0.975 122 S HN 0.694 nan 8.310 nan 0.000 0.577 123 S N -0.660 114.981 115.700 -0.098 0.000 2.615 123 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 123 S C -1.607 173.005 174.600 0.021 0.000 1.161 123 S CA -0.932 57.305 58.200 0.061 0.000 0.817 123 S CB 0.753 64.014 63.200 0.102 0.000 1.131 123 S HN 0.399 nan 8.310 nan 0.000 0.467 124 I N 1.157 121.792 120.570 0.108 0.000 2.389 124 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 124 I C -0.454 175.716 176.117 0.089 0.000 0.999 124 I CA -0.541 60.841 61.300 0.136 0.000 1.129 124 I CB 0.741 38.862 38.000 0.201 0.000 1.288 124 I HN 0.770 nan 8.210 nan 0.000 0.444 125 c N 4.953 123.574 118.600 0.035 0.000 2.397 125 c HA 0.944 5.514 4.570 -0.000 0.000 0.343 125 c C 0.526 174.687 174.090 0.118 0.000 1.188 125 c CA -0.224 56.134 56.329 0.050 0.000 1.992 125 c CB 1.318 43.837 42.510 0.016 0.000 2.358 125 c HN 0.919 nan 8.230 nan 0.000 0.518 126 A N 2.564 125.438 122.820 0.091 0.000 2.549 126 A HA 0.937 5.256 4.320 -0.000 0.000 0.297 126 A C -1.249 176.286 177.584 -0.081 0.000 1.061 126 A CA -0.651 51.297 52.037 -0.148 0.000 0.690 126 A CB 1.326 19.947 19.000 -0.632 0.000 1.287 126 A HN 0.958 nan 8.150 nan 0.000 0.402 127 K N 0.928 121.226 120.400 -0.170 0.000 2.568 127 K HA 0.677 4.997 4.320 -0.000 0.000 0.273 127 K C -3.278 173.210 176.600 -0.185 0.000 0.951 127 K CA -1.776 54.404 56.287 -0.177 0.000 0.854 127 K CB 2.331 34.683 32.500 -0.247 0.000 1.424 127 K HN 0.387 nan 8.250 nan 0.000 0.427 128 P HA -0.024 nan 4.420 nan 0.000 0.269 128 P C -0.529 176.701 177.300 -0.117 0.000 1.209 128 P CA -0.533 62.502 63.100 -0.108 0.000 0.776 128 P CB 0.542 32.194 31.700 -0.081 0.000 0.876 129 L N 3.055 124.228 121.223 -0.083 0.000 2.397 129 L HA 0.241 4.581 4.340 -0.000 0.000 0.271 129 L C 0.384 177.210 176.870 -0.075 0.000 1.148 129 L CA 0.487 55.282 54.840 -0.074 0.000 0.825 129 L CB -0.050 41.985 42.059 -0.040 0.000 1.117 129 L HN 0.233 nan 8.230 nan 0.000 0.456 130 K N 0.000 120.352 120.400 -0.080 0.000 2.780 130 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 130 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 130 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543