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 1rlb_1_F DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPQVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYc 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.013 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 R N 0.503 121.014 120.500 0.019 0.000 2.407 2 R HA 0.513 4.853 4.340 -0.000 0.000 0.303 2 R C -0.395 175.919 176.300 0.023 0.000 0.981 2 R CA -0.621 55.498 56.100 0.031 0.000 0.905 2 R CB 0.887 31.213 30.300 0.044 0.000 1.099 2 R HN 0.123 nan 8.270 nan 0.000 0.459 3 D N 3.154 123.568 120.400 0.024 0.000 2.619 3 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 3 D C -0.558 175.716 176.300 -0.043 0.000 1.133 3 D CA -0.529 53.464 54.000 -0.012 0.000 1.017 3 D CB -0.113 40.681 40.800 -0.010 0.000 1.077 3 D HN 0.487 nan 8.370 nan 0.000 0.503 4 c N 3.864 122.442 118.600 -0.037 0.000 2.865 4 c HA 0.406 4.976 4.570 -0.000 0.000 0.545 4 c C 0.712 174.650 174.090 -0.253 0.000 1.154 4 c CA -0.806 55.490 56.329 -0.054 0.000 1.375 4 c CB -1.798 40.769 42.510 0.095 0.000 1.627 4 c HN 0.223 nan 8.230 nan 0.000 0.623 5 R N -0.102 120.100 120.500 -0.496 0.000 2.589 5 R HA 0.415 4.755 4.340 -0.000 0.000 0.293 5 R C 0.476 176.302 176.300 -0.789 0.000 0.963 5 R CA -0.516 55.342 56.100 -0.403 0.000 0.905 5 R CB 0.955 31.117 30.300 -0.231 0.000 1.144 5 R HN 0.147 nan 8.270 nan 0.000 0.459 6 V N 1.787 121.497 119.914 -0.341 0.000 3.611 6 V HA -0.076 4.044 4.120 -0.000 0.000 0.281 6 V C 0.490 176.691 176.094 0.178 0.000 1.247 6 V CA 1.446 63.764 62.300 0.029 0.000 1.198 6 V CB -0.655 31.281 31.823 0.189 0.000 0.977 6 V HN 0.805 nan 8.190 nan 0.000 0.445 7 S N -0.942 114.725 115.700 -0.054 0.000 2.545 7 S HA -0.024 4.446 4.470 -0.000 0.000 0.232 7 S C 2.056 176.631 174.600 -0.043 0.000 1.070 7 S CA 0.634 58.845 58.200 0.017 0.000 0.923 7 S CB 0.279 63.472 63.200 -0.012 0.000 0.806 7 S HN 0.570 nan 8.310 nan 0.000 0.506 8 S N 1.838 117.422 115.700 -0.193 0.000 2.419 8 S HA 0.085 4.555 4.470 -0.000 0.000 0.233 8 S C 0.158 174.769 174.600 0.018 0.000 1.016 8 S CA 0.485 58.603 58.200 -0.137 0.000 0.974 8 S CB -0.479 62.594 63.200 -0.212 0.000 0.786 8 S HN 0.390 nan 8.310 nan 0.000 0.492 9 F N 3.816 123.799 119.950 0.056 0.000 2.477 9 F HA 0.062 4.589 4.527 -0.000 0.000 0.392 9 F C 1.060 176.797 175.800 -0.107 0.000 1.028 9 F CA -0.497 57.518 58.000 0.025 0.000 1.069 9 F CB -0.477 38.653 39.000 0.217 0.000 0.970 9 F HN -0.080 nan 8.300 nan 0.000 0.540 10 R N 3.395 123.952 120.500 0.094 0.000 2.347 10 R HA 0.409 4.749 4.340 -0.000 0.000 0.304 10 R C 0.170 176.398 176.300 -0.119 0.000 1.072 10 R CA -0.215 55.863 56.100 -0.036 0.000 0.980 10 R CB 0.913 31.203 30.300 -0.016 0.000 0.986 10 R HN 0.501 nan 8.270 nan 0.000 0.448 11 V N -0.357 119.429 119.914 -0.212 0.000 3.344 11 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 11 V C -0.029 175.951 176.094 -0.189 0.000 1.286 11 V CA -1.216 60.932 62.300 -0.253 0.000 1.028 11 V CB 0.876 32.429 31.823 -0.450 0.000 1.223 11 V HN 0.382 nan 8.190 nan 0.000 0.478 12 K N 2.535 122.819 120.400 -0.193 0.000 2.402 12 K HA 0.104 4.424 4.320 -0.000 0.000 0.285 12 K C 0.329 176.906 176.600 -0.038 0.000 1.054 12 K CA 0.415 56.654 56.287 -0.081 0.000 1.001 12 K CB -0.259 32.249 32.500 0.014 0.000 0.946 12 K HN 0.854 nan 8.250 nan 0.000 0.473 13 E N 5.479 125.673 120.200 -0.011 0.000 2.498 13 E HA -0.172 4.178 4.350 -0.000 0.000 0.252 13 E C -0.587 176.056 176.600 0.072 0.000 1.025 13 E CA 0.449 56.855 56.400 0.011 0.000 0.938 13 E CB -0.075 29.633 29.700 0.013 0.000 0.947 13 E HN 0.741 nan 8.360 nan 0.000 0.478 14 N N 3.598 122.335 118.700 0.062 0.000 2.693 14 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 14 N C -0.332 175.278 175.510 0.165 0.000 1.119 14 N CA 0.791 53.895 53.050 0.090 0.000 0.717 14 N CB -1.599 36.922 38.487 0.056 0.000 1.071 14 N HN 0.564 nan 8.380 nan 0.000 0.555 15 F N 2.065 122.042 119.950 0.044 0.000 2.046 15 F HA -0.212 4.315 4.527 -0.000 0.000 0.422 15 F C 0.856 176.714 175.800 0.097 0.000 0.922 15 F CA 0.572 58.641 58.000 0.116 0.000 0.938 15 F CB 0.040 39.010 39.000 -0.049 0.000 0.744 15 F HN 0.058 nan 8.300 nan 0.000 0.489 16 D N 5.687 125.920 120.400 -0.279 0.000 2.348 16 D HA 0.038 4.678 4.640 -0.000 0.000 0.253 16 D C 0.972 176.998 176.300 -0.455 0.000 1.161 16 D CA -0.095 53.698 54.000 -0.346 0.000 0.876 16 D CB 1.318 41.832 40.800 -0.477 0.000 1.160 16 D HN 0.690 nan 8.370 nan 0.000 0.459 17 K N 2.692 122.993 120.400 -0.165 0.000 1.984 17 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 17 K C 1.351 177.941 176.600 -0.016 0.000 1.046 17 K CA 0.915 57.197 56.287 -0.009 0.000 0.934 17 K CB -0.067 32.540 32.500 0.179 0.000 0.717 17 K HN 0.420 nan 8.250 nan 0.000 0.438 18 A N 0.873 123.675 122.820 -0.031 0.000 2.150 18 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 18 A C 1.462 178.990 177.584 -0.093 0.000 1.356 18 A CA 0.603 52.626 52.037 -0.023 0.000 1.145 18 A CB -0.387 18.598 19.000 -0.025 0.000 0.826 18 A HN 0.301 nan 8.150 nan 0.000 0.524 19 R N -2.402 117.999 120.500 -0.165 0.000 2.342 19 R HA 0.289 4.629 4.340 -0.000 0.000 0.179 19 R C 1.374 177.704 176.300 0.051 0.000 0.989 19 R CA 0.207 56.164 56.100 -0.238 0.000 1.125 19 R CB -0.267 29.551 30.300 -0.803 0.000 1.211 19 R HN 0.370 nan 8.270 nan 0.000 0.568 20 F N 2.532 122.496 119.950 0.023 0.000 2.225 20 F HA -0.059 4.468 4.527 -0.000 0.000 0.302 20 F C 0.728 176.687 175.800 0.265 0.000 1.068 20 F CA 0.883 59.037 58.000 0.258 0.000 1.327 20 F CB -0.302 38.741 39.000 0.072 0.000 1.043 20 F HN 0.092 nan 8.300 nan 0.000 0.506 21 A N 0.732 123.741 122.820 0.315 0.000 2.591 21 A HA 0.370 4.690 4.320 -0.000 0.000 0.244 21 A C 0.825 178.478 177.584 0.115 0.000 1.031 21 A CA 0.943 53.129 52.037 0.248 0.000 0.767 21 A CB -1.163 17.917 19.000 0.133 0.000 0.942 21 A HN 1.069 nan 8.150 nan 0.000 0.514 22 G N 1.125 110.007 108.800 0.135 0.000 2.347 22 G HA2 0.365 4.325 3.960 -0.000 0.000 0.477 22 G HA3 0.365 4.325 3.960 -0.000 0.000 0.477 22 G C -0.479 174.368 174.900 -0.089 0.000 1.349 22 G CA -0.363 44.704 45.100 -0.055 0.000 1.000 22 G HN 1.136 nan 8.290 nan 0.000 0.605 23 T N 0.436 114.881 114.554 -0.182 0.000 2.884 23 T HA 0.497 4.847 4.350 -0.000 0.000 0.298 23 T C -0.862 173.673 174.700 -0.274 0.000 0.998 23 T CA 0.783 62.785 62.100 -0.163 0.000 1.124 23 T CB 0.502 69.285 68.868 -0.142 0.000 0.931 23 T HN 0.471 nan 8.240 nan 0.000 0.531 24 W N 2.361 123.511 121.300 -0.249 0.000 2.756 24 W HA 0.422 5.082 4.660 -0.000 0.000 0.333 24 W C -1.226 175.286 176.519 -0.012 0.000 1.025 24 W CA -1.019 56.231 57.345 -0.158 0.000 1.246 24 W CB 0.920 30.088 29.460 -0.487 0.000 1.358 24 W HN 0.599 nan 8.180 nan 0.000 0.444 25 Y N 2.752 123.252 120.300 0.333 0.000 2.393 25 Y HA 0.457 5.007 4.550 -0.000 0.000 0.338 25 Y C 0.968 177.110 175.900 0.404 0.000 1.029 25 Y CA -0.789 57.508 58.100 0.329 0.000 1.239 25 Y CB 0.279 38.757 38.460 0.031 0.000 1.170 25 Y HN 0.478 nan 8.280 nan 0.000 0.515 26 A N 4.583 127.725 122.820 0.537 0.000 2.531 26 A HA 0.189 4.509 4.320 -0.000 0.000 0.236 26 A C 0.731 178.472 177.584 0.261 0.000 1.062 26 A CA 0.029 52.190 52.037 0.205 0.000 0.760 26 A CB 0.324 19.410 19.000 0.144 0.000 0.995 26 A HN 0.880 nan 8.150 nan 0.000 0.501 27 M N 0.569 120.213 119.600 0.073 0.000 2.777 27 M HA 0.309 4.789 4.480 -0.000 0.000 0.244 27 M C 0.693 177.054 176.300 0.101 0.000 1.457 27 M CA 1.192 56.527 55.300 0.059 0.000 1.174 27 M CB -0.698 31.816 32.600 -0.145 0.000 1.321 27 M HN 0.890 nan 8.290 nan 0.000 0.546 28 A N 1.720 124.600 122.820 0.099 0.000 2.486 28 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 28 A C -0.862 176.841 177.584 0.198 0.000 1.048 28 A CA -0.702 51.439 52.037 0.175 0.000 0.696 28 A CB 1.799 20.931 19.000 0.220 0.000 1.278 28 A HN 0.257 nan 8.150 nan 0.000 0.405 29 K N 1.251 121.704 120.400 0.088 0.000 2.375 29 K HA 0.659 4.979 4.320 -0.000 0.000 0.249 29 K C -1.066 175.325 176.600 -0.348 0.000 0.942 29 K CA -0.927 55.223 56.287 -0.229 0.000 0.806 29 K CB 2.179 34.447 32.500 -0.387 0.000 1.227 29 K HN 0.384 nan 8.250 nan 0.000 0.430 30 K N 3.059 123.103 120.400 -0.593 0.000 2.316 30 K HA 0.149 4.469 4.320 -0.000 0.000 0.267 30 K C -1.206 175.116 176.600 -0.464 0.000 1.025 30 K CA -0.300 55.596 56.287 -0.650 0.000 0.896 30 K CB 0.820 32.783 32.500 -0.896 0.000 1.124 30 K HN 0.747 nan 8.250 nan 0.000 0.451 31 D N 5.719 125.905 120.400 -0.357 0.000 2.478 31 D HA -0.014 4.626 4.640 -0.000 0.000 0.234 31 D C -1.699 174.351 176.300 -0.416 0.000 1.154 31 D CA -0.069 53.710 54.000 -0.368 0.000 0.874 31 D CB 0.641 41.330 40.800 -0.186 0.000 1.198 31 D HN 0.365 nan 8.370 nan 0.000 0.455 32 P HA 0.106 nan 4.420 nan 0.000 0.345 32 P C -0.951 176.233 177.300 -0.193 0.000 1.344 32 P CA -0.346 62.554 63.100 -0.333 0.000 0.803 32 P CB 0.382 31.854 31.700 -0.380 0.000 1.876 33 E N -0.855 119.272 120.200 -0.121 0.000 2.145 33 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 33 E C -0.090 176.491 176.600 -0.032 0.000 0.906 33 E CA -0.911 55.450 56.400 -0.064 0.000 0.761 33 E CB 0.601 30.274 29.700 -0.045 0.000 1.116 33 E HN 0.765 nan 8.360 nan 0.000 0.408 34 G N 1.820 110.616 108.800 -0.007 0.000 2.325 34 G HA2 0.046 4.006 3.960 -0.000 0.000 0.285 34 G HA3 0.046 4.006 3.960 -0.000 0.000 0.285 34 G C -1.669 173.273 174.900 0.071 0.000 1.303 34 G CA -0.992 44.130 45.100 0.036 0.000 0.970 34 G HN 0.470 nan 8.290 nan 0.000 0.490 35 L N 0.221 121.503 121.223 0.098 0.000 2.305 35 L HA 0.834 5.174 4.340 -0.000 0.000 0.281 35 L C -0.310 176.683 176.870 0.205 0.000 1.085 35 L CA -0.133 54.770 54.840 0.105 0.000 0.813 35 L CB 0.874 42.974 42.059 0.068 0.000 1.157 35 L HN 0.573 nan 8.230 nan 0.000 0.436 36 F N 2.917 122.828 119.950 -0.064 0.000 2.675 36 F HA 0.557 5.083 4.527 -0.000 0.000 0.324 36 F C -0.767 174.978 175.800 -0.092 0.000 1.106 36 F CA -1.080 56.860 58.000 -0.100 0.000 0.970 36 F CB 1.406 40.328 39.000 -0.129 0.000 1.385 36 F HN 0.069 nan 8.300 nan 0.000 0.489 37 L N 2.807 123.682 121.223 -0.580 0.000 2.410 37 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 37 L C 0.606 177.386 176.870 -0.150 0.000 1.144 37 L CA -0.120 54.499 54.840 -0.369 0.000 0.863 37 L CB 0.807 42.590 42.059 -0.459 0.000 1.140 37 L HN 0.703 nan 8.230 nan 0.000 0.463 38 Q N 1.744 121.476 119.800 -0.114 0.000 2.096 38 Q HA -0.070 4.270 4.340 -0.000 0.000 0.197 38 Q C -0.315 175.644 176.000 -0.069 0.000 0.964 38 Q CA 1.460 57.221 55.803 -0.071 0.000 0.838 38 Q CB 0.354 29.036 28.738 -0.093 0.000 0.906 38 Q HN 0.951 nan 8.270 nan 0.000 0.444 39 D N -4.245 116.088 120.400 -0.111 0.000 3.010 39 D HA 0.155 4.795 4.640 -0.000 0.000 0.353 39 D C -0.863 175.328 176.300 -0.182 0.000 1.415 39 D CA -0.603 53.326 54.000 -0.118 0.000 0.864 39 D CB -0.232 40.505 40.800 -0.105 0.000 1.445 39 D HN -0.083 nan 8.370 nan 0.000 0.516 40 N N -0.991 117.551 118.700 -0.264 0.000 2.714 40 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 40 N C -0.667 174.667 175.510 -0.294 0.000 1.117 40 N CA 0.756 53.623 53.050 -0.306 0.000 0.719 40 N CB -1.085 37.337 38.487 -0.109 0.000 1.081 40 N HN 0.467 nan 8.380 nan 0.000 0.557 41 I N 0.920 121.303 120.570 -0.312 0.000 2.471 41 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 41 I C 0.597 176.703 176.117 -0.018 0.000 1.079 41 I CA -0.055 61.161 61.300 -0.140 0.000 1.398 41 I CB 1.244 39.202 38.000 -0.070 0.000 1.403 41 I HN -0.264 nan 8.210 nan 0.000 0.530 42 V N 5.714 125.602 119.914 -0.044 0.000 2.733 42 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 42 V C -0.074 175.982 176.094 -0.064 0.000 1.084 42 V CA -0.441 61.814 62.300 -0.075 0.000 0.905 42 V CB 1.897 33.605 31.823 -0.193 0.000 1.010 42 V HN 0.887 nan 8.190 nan 0.000 0.424 43 A N 3.839 126.659 122.820 -0.001 0.000 2.282 43 A HA 0.971 5.291 4.320 -0.000 0.000 0.324 43 A C -0.516 177.108 177.584 0.065 0.000 1.119 43 A CA -0.549 51.511 52.037 0.040 0.000 0.880 43 A CB 1.597 20.726 19.000 0.216 0.000 1.294 43 A HN 0.823 nan 8.150 nan 0.000 0.493 44 E N -0.182 120.071 120.200 0.088 0.000 2.313 44 E HA 0.478 4.828 4.350 -0.000 0.000 0.280 44 E C -2.087 174.592 176.600 0.132 0.000 0.898 44 E CA -0.292 56.177 56.400 0.115 0.000 0.803 44 E CB 0.928 30.620 29.700 -0.015 0.000 1.286 44 E HN 0.421 nan 8.360 nan 0.000 0.401 45 F N 2.058 122.040 119.950 0.054 0.000 2.421 45 F HA 0.511 5.038 4.527 -0.000 0.000 0.337 45 F C 0.427 176.270 175.800 0.073 0.000 1.105 45 F CA -0.276 57.784 58.000 0.100 0.000 1.049 45 F CB 1.935 41.074 39.000 0.232 0.000 1.139 45 F HN 0.353 nan 8.300 nan 0.000 0.479 46 S N 1.336 117.110 115.700 0.124 0.000 2.556 46 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 46 S C -1.526 173.135 174.600 0.101 0.000 1.135 46 S CA -0.922 57.343 58.200 0.107 0.000 0.858 46 S CB 1.803 65.035 63.200 0.053 0.000 1.114 46 S HN 0.593 nan 8.310 nan 0.000 0.468 47 V N 2.333 122.306 119.914 0.098 0.000 2.445 47 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 47 V C -1.196 174.942 176.094 0.073 0.000 1.014 47 V CA -0.677 61.681 62.300 0.098 0.000 0.852 47 V CB 0.684 32.572 31.823 0.109 0.000 1.021 47 V HN 1.125 nan 8.190 nan 0.000 0.435 48 D N 3.391 123.839 120.400 0.081 0.000 2.368 48 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 48 D C 1.002 177.328 176.300 0.043 0.000 1.169 48 D CA -0.147 53.892 54.000 0.065 0.000 0.906 48 D CB 0.829 41.681 40.800 0.087 0.000 1.187 48 D HN 0.580 nan 8.370 nan 0.000 0.435 49 E N 0.408 120.626 120.200 0.031 0.000 2.164 49 E HA -0.327 4.023 4.350 -0.000 0.000 0.206 49 E C 0.360 176.954 176.600 -0.010 0.000 1.032 49 E CA 1.691 58.099 56.400 0.013 0.000 0.832 49 E CB -0.514 29.196 29.700 0.017 0.000 0.742 49 E HN 0.528 nan 8.360 nan 0.000 0.460 50 N N 0.280 118.968 118.700 -0.019 0.000 2.878 50 N HA 0.130 4.870 4.740 -0.000 0.000 0.282 50 N C 0.030 175.379 175.510 -0.268 0.000 1.284 50 N CA 0.201 53.190 53.050 -0.103 0.000 1.053 50 N CB 0.501 38.960 38.487 -0.048 0.000 1.382 50 N HN 0.184 nan 8.380 nan 0.000 0.529 51 G N 1.359 110.078 108.800 -0.134 0.000 2.451 51 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.296 51 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.296 51 G C -0.526 174.305 174.900 -0.115 0.000 0.922 51 G CA 0.396 45.440 45.100 -0.092 0.000 1.074 51 G HN 0.536 nan 8.290 nan 0.000 0.509 52 H N -0.829 118.297 119.070 0.093 0.000 2.466 52 H HA 0.471 5.027 4.556 -0.000 0.000 0.338 52 H C 0.400 175.781 175.328 0.088 0.000 1.091 52 H CA -0.816 55.295 56.048 0.105 0.000 1.207 52 H CB 1.549 31.369 29.762 0.096 0.000 1.466 52 H HN 0.394 nan 8.280 nan 0.000 0.493 53 M N 2.903 122.632 119.600 0.215 0.000 2.209 53 M HA 0.318 4.798 4.480 -0.000 0.000 0.355 53 M C -0.661 175.769 176.300 0.216 0.000 1.171 53 M CA -0.352 55.000 55.300 0.086 0.000 1.069 53 M CB 0.408 32.907 32.600 -0.168 0.000 1.622 53 M HN 0.582 nan 8.290 nan 0.000 0.459 54 S N 3.733 119.510 115.700 0.129 0.000 2.566 54 S HA 0.991 5.461 4.470 -0.000 0.000 0.298 54 S C -0.926 173.629 174.600 -0.075 0.000 1.083 54 S CA -0.894 57.346 58.200 0.066 0.000 0.978 54 S CB 1.986 65.178 63.200 -0.013 0.000 1.073 54 S HN 0.918 nan 8.310 nan 0.000 0.491 55 A N 1.196 123.885 122.820 -0.219 0.000 2.527 55 A HA 0.931 5.251 4.320 -0.000 0.000 0.293 55 A C -0.507 176.838 177.584 -0.399 0.000 1.117 55 A CA -0.855 50.891 52.037 -0.485 0.000 0.723 55 A CB 1.562 19.963 19.000 -0.998 0.000 1.313 55 A HN 1.420 nan 8.150 nan 0.000 0.411 56 T N -0.838 113.516 114.554 -0.335 0.000 2.985 56 T HA 0.722 5.072 4.350 -0.000 0.000 0.315 56 T C -0.299 174.258 174.700 -0.238 0.000 1.001 56 T CA 0.157 62.089 62.100 -0.280 0.000 1.016 56 T CB 0.935 69.678 68.868 -0.207 0.000 0.993 56 T HN 1.720 nan 8.240 nan 0.000 0.454 57 A N 2.990 125.658 122.820 -0.253 0.000 2.295 57 A HA 0.882 5.202 4.320 -0.000 0.000 0.318 57 A C -0.002 177.464 177.584 -0.196 0.000 1.134 57 A CA -0.876 51.036 52.037 -0.209 0.000 0.827 57 A CB 1.229 20.083 19.000 -0.244 0.000 1.136 57 A HN 0.802 nan 8.150 nan 0.000 0.493 58 K N -0.509 119.796 120.400 -0.159 0.000 2.295 58 K HA 0.752 5.072 4.320 -0.000 0.000 0.239 58 K C -0.307 176.208 176.600 -0.141 0.000 0.991 58 K CA 0.314 56.520 56.287 -0.134 0.000 0.845 58 K CB 2.103 34.547 32.500 -0.093 0.000 1.197 58 K HN 1.460 nan 8.250 nan 0.000 0.441 59 G N 1.447 110.170 108.800 -0.127 0.000 2.402 59 G HA2 0.156 4.116 3.960 -0.000 0.000 0.301 59 G HA3 0.156 4.116 3.960 -0.000 0.000 0.301 59 G C -1.824 173.002 174.900 -0.122 0.000 1.615 59 G CA -0.980 44.038 45.100 -0.137 0.000 0.889 59 G HN 0.490 nan 8.290 nan 0.000 0.647 60 R N 0.521 120.953 120.500 -0.114 0.000 2.298 60 R HA 0.559 4.899 4.340 -0.000 0.000 0.310 60 R C -0.275 175.927 176.300 -0.162 0.000 1.068 60 R CA -0.240 55.788 56.100 -0.121 0.000 0.957 60 R CB 0.795 30.950 30.300 -0.241 0.000 1.003 60 R HN 0.667 nan 8.270 nan 0.000 0.454 61 V N 2.964 122.786 119.914 -0.154 0.000 2.525 61 V HA 0.432 4.551 4.120 -0.000 0.000 0.299 61 V C -0.220 175.787 176.094 -0.145 0.000 1.034 61 V CA -1.099 61.108 62.300 -0.155 0.000 0.863 61 V CB 1.539 33.257 31.823 -0.175 0.000 0.999 61 V HN 0.748 nan 8.190 nan 0.000 0.423 62 R N 3.642 124.083 120.500 -0.100 0.000 2.419 62 R HA 0.447 4.787 4.340 -0.000 0.000 0.305 62 R C -0.814 175.465 176.300 -0.034 0.000 1.242 62 R CA -0.688 55.375 56.100 -0.061 0.000 1.105 62 R CB 0.397 30.684 30.300 -0.022 0.000 1.116 62 R HN 0.712 nan 8.270 nan 0.000 0.523 63 L N 4.999 126.170 121.223 -0.087 0.000 2.455 63 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 63 L C 1.412 178.373 176.870 0.152 0.000 1.174 63 L CA 0.538 55.374 54.840 -0.006 0.000 0.869 63 L CB 0.616 42.589 42.059 -0.144 0.000 1.130 63 L HN 0.765 nan 8.230 nan 0.000 0.474 64 L N 3.320 124.630 121.223 0.144 0.000 2.082 64 L HA -0.354 3.986 4.340 -0.000 0.000 0.223 64 L C 1.795 178.764 176.870 0.164 0.000 1.086 64 L CA 2.033 56.955 54.840 0.136 0.000 0.793 64 L CB -0.404 41.721 42.059 0.111 0.000 0.896 64 L HN 0.961 nan 8.230 nan 0.000 0.441 65 N N -0.770 118.064 118.700 0.223 0.000 2.567 65 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 65 N C 0.103 175.715 175.510 0.171 0.000 1.242 65 N CA 0.735 53.874 53.050 0.148 0.000 0.884 65 N CB -0.788 37.743 38.487 0.074 0.000 1.007 65 N HN 0.386 nan 8.380 nan 0.000 0.450 66 N N -0.275 118.558 118.700 0.221 0.000 2.862 66 N HA -0.113 4.627 4.740 -0.000 0.000 0.246 66 N C -1.435 174.248 175.510 0.288 0.000 1.111 66 N CA 0.608 53.773 53.050 0.193 0.000 0.688 66 N CB -1.363 37.197 38.487 0.122 0.000 1.018 66 N HN 0.613 nan 8.380 nan 0.000 0.556 67 W N 0.083 121.417 121.300 0.058 0.000 2.429 67 W HA 0.614 5.274 4.660 -0.000 0.000 0.314 67 W C -0.695 175.883 176.519 0.099 0.000 1.062 67 W CA -0.965 56.426 57.345 0.077 0.000 1.211 67 W CB 0.599 30.103 29.460 0.072 0.000 1.305 67 W HN -0.006 nan 8.180 nan 0.000 0.476 68 D N 4.001 124.520 120.400 0.199 0.000 2.508 68 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 68 D C 0.448 176.806 176.300 0.096 0.000 1.171 68 D CA 0.258 54.321 54.000 0.105 0.000 1.006 68 D CB 0.993 41.924 40.800 0.218 0.000 1.073 68 D HN 0.071 nan 8.370 nan 0.000 0.513 69 V N 0.919 120.711 119.914 -0.204 0.000 2.881 69 V HA 0.035 4.155 4.120 -0.000 0.000 0.303 69 V C 0.915 176.969 176.094 -0.068 0.000 1.070 69 V CA -0.805 61.352 62.300 -0.238 0.000 1.074 69 V CB 1.806 33.293 31.823 -0.559 0.000 1.012 69 V HN 0.492 nan 8.190 nan 0.000 0.482 70 c N 4.996 123.586 118.600 -0.017 0.000 2.125 70 c HA 0.652 5.222 4.570 -0.000 0.000 0.355 70 c C 1.018 175.052 174.090 -0.093 0.000 1.047 70 c CA -0.896 55.440 56.329 0.012 0.000 1.501 70 c CB -1.368 41.178 42.510 0.059 0.000 1.783 70 c HN 1.012 nan 8.230 nan 0.000 0.455 71 A N 4.482 127.211 122.820 -0.153 0.000 2.515 71 A HA 0.313 4.633 4.320 -0.000 0.000 0.263 71 A C -0.198 177.275 177.584 -0.186 0.000 1.096 71 A CA 0.312 52.223 52.037 -0.209 0.000 0.769 71 A CB 0.030 18.887 19.000 -0.238 0.000 1.040 71 A HN 0.830 nan 8.150 nan 0.000 0.505 72 D N 3.677 123.970 120.400 -0.179 0.000 2.317 72 D HA 0.456 5.096 4.640 -0.000 0.000 0.234 72 D C 0.452 176.634 176.300 -0.197 0.000 1.112 72 D CA -0.109 53.791 54.000 -0.167 0.000 0.840 72 D CB 0.745 41.465 40.800 -0.133 0.000 1.078 72 D HN 0.364 nan 8.370 nan 0.000 0.486 73 M N 1.075 120.536 119.600 -0.231 0.000 2.531 73 M HA 0.631 5.110 4.480 -0.000 0.000 0.262 73 M C -0.185 175.887 176.300 -0.380 0.000 1.168 73 M CA -1.111 54.023 55.300 -0.276 0.000 0.926 73 M CB 0.656 33.083 32.600 -0.287 0.000 1.445 73 M HN 0.040 nan 8.290 nan 0.000 0.531 74 V N -0.981 118.592 119.914 -0.570 0.000 2.969 74 V HA 0.778 4.898 4.120 -0.000 0.000 0.304 74 V C -0.406 175.198 176.094 -0.817 0.000 1.192 74 V CA -0.910 60.954 62.300 -0.727 0.000 0.962 74 V CB 2.285 33.481 31.823 -1.045 0.000 1.045 74 V HN 1.004 nan 8.190 nan 0.000 0.428 75 G N 1.019 109.410 108.800 -0.682 0.000 2.643 75 G HA2 0.684 4.644 3.960 -0.000 0.000 0.305 75 G HA3 0.684 4.644 3.960 -0.000 0.000 0.305 75 G C -0.884 173.601 174.900 -0.692 0.000 1.387 75 G CA -0.483 44.193 45.100 -0.706 0.000 0.982 75 G HN 0.596 nan 8.290 nan 0.000 0.501 76 T N 1.836 116.054 114.554 -0.559 0.000 2.840 76 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 76 T C -0.764 173.723 174.700 -0.355 0.000 0.991 76 T CA -0.265 61.662 62.100 -0.289 0.000 0.964 76 T CB 0.875 69.732 68.868 -0.019 0.000 0.954 76 T HN 0.287 nan 8.240 nan 0.000 0.438 77 F N 1.682 121.549 119.950 -0.138 0.000 2.379 77 F HA 0.611 5.138 4.527 -0.000 0.000 0.332 77 F C 1.076 176.879 175.800 0.004 0.000 1.096 77 F CA -0.756 57.169 58.000 -0.124 0.000 1.105 77 F CB 1.263 40.031 39.000 -0.388 0.000 1.189 77 F HN 0.367 nan 8.300 nan 0.000 0.515 78 T N 0.692 115.425 114.554 0.299 0.000 2.861 78 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 78 T C -0.995 173.967 174.700 0.436 0.000 1.003 78 T CA -1.001 61.275 62.100 0.293 0.000 0.977 78 T CB 1.415 70.397 68.868 0.190 0.000 0.996 78 T HN 0.358 nan 8.240 nan 0.000 0.448 79 D N 1.649 122.317 120.400 0.447 0.000 2.371 79 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 79 D C 1.116 177.541 176.300 0.208 0.000 1.218 79 D CA 0.151 54.391 54.000 0.400 0.000 0.945 79 D CB 0.745 41.731 40.800 0.309 0.000 1.137 79 D HN 0.684 nan 8.370 nan 0.000 0.464 80 T N -3.259 111.346 114.554 0.084 0.000 2.572 80 T HA 0.251 4.601 4.350 -0.000 0.000 0.244 80 T C 1.000 175.704 174.700 0.007 0.000 0.860 80 T CA -0.732 61.400 62.100 0.053 0.000 1.125 80 T CB 0.683 69.577 68.868 0.043 0.000 1.491 80 T HN 0.417 nan 8.240 nan 0.000 0.532 81 E N 0.664 120.860 120.200 -0.007 0.000 2.046 81 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 81 E C 0.167 176.731 176.600 -0.060 0.000 0.982 81 E CA 0.600 56.987 56.400 -0.021 0.000 0.800 81 E CB -0.104 29.587 29.700 -0.016 0.000 0.756 81 E HN 0.572 nan 8.360 nan 0.000 0.449 82 D N 0.047 120.387 120.400 -0.100 0.000 2.345 82 D HA 0.019 4.659 4.640 -0.000 0.000 0.247 82 D C -1.580 174.577 176.300 -0.238 0.000 1.108 82 D CA -1.827 52.073 54.000 -0.166 0.000 0.894 82 D CB 1.525 42.190 40.800 -0.225 0.000 1.203 82 D HN 0.054 nan 8.370 nan 0.000 0.430 83 P HA -0.016 nan 4.420 nan 0.000 0.226 83 P C 0.345 177.304 177.300 -0.569 0.000 1.153 83 P CA 0.494 63.427 63.100 -0.278 0.000 0.777 83 P CB 0.418 32.064 31.700 -0.090 0.000 0.794 84 A N -0.742 121.708 122.820 -0.616 0.000 2.430 84 A HA 0.200 4.520 4.320 -0.000 0.000 0.243 84 A C 0.695 177.792 177.584 -0.811 0.000 1.254 84 A CA 0.008 51.505 52.037 -0.900 0.000 0.914 84 A CB -0.087 18.562 19.000 -0.584 0.000 0.998 84 A HN 0.069 nan 8.150 nan 0.000 0.515 85 K N 0.133 120.131 120.400 -0.669 0.000 2.413 85 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 85 K C -1.655 174.880 176.600 -0.108 0.000 0.946 85 K CA -0.283 55.855 56.287 -0.248 0.000 0.823 85 K CB 1.563 33.942 32.500 -0.202 0.000 1.109 85 K HN 0.222 nan 8.250 nan 0.000 0.427 86 F N 0.387 120.460 119.950 0.206 0.000 2.675 86 F HA 0.495 5.022 4.527 -0.000 0.000 0.324 86 F C -0.137 175.852 175.800 0.315 0.000 1.106 86 F CA -1.232 56.918 58.000 0.250 0.000 0.970 86 F CB 1.121 40.305 39.000 0.308 0.000 1.385 86 F HN 0.047 nan 8.300 nan 0.000 0.489 87 K N 1.643 122.327 120.400 0.473 0.000 2.265 87 K HA 0.535 4.855 4.320 -0.000 0.000 0.267 87 K C -1.103 175.628 176.600 0.218 0.000 0.994 87 K CA -0.540 55.923 56.287 0.293 0.000 0.860 87 K CB 1.639 34.262 32.500 0.206 0.000 1.099 87 K HN 0.656 nan 8.250 nan 0.000 0.448 88 M N 4.074 123.740 119.600 0.109 0.000 2.181 88 M HA 0.265 4.745 4.480 -0.000 0.000 0.323 88 M C -1.208 175.041 176.300 -0.085 0.000 1.004 88 M CA -0.654 54.532 55.300 -0.191 0.000 0.941 88 M CB 1.109 33.510 32.600 -0.331 0.000 1.579 88 M HN 0.395 nan 8.290 nan 0.000 0.427 89 K N 5.090 125.426 120.400 -0.105 0.000 2.227 89 K HA 0.338 4.658 4.320 -0.000 0.000 0.280 89 K C -1.782 174.865 176.600 0.078 0.000 1.041 89 K CA -0.343 55.970 56.287 0.043 0.000 0.905 89 K CB 0.799 33.379 32.500 0.133 0.000 1.068 89 K HN 0.657 nan 8.250 nan 0.000 0.470 90 Y N 2.540 122.859 120.300 0.032 0.000 2.605 90 Y HA 0.756 5.306 4.550 -0.000 0.000 0.343 90 Y C -1.461 174.575 175.900 0.226 0.000 1.036 90 Y CA -1.169 56.883 58.100 -0.080 0.000 1.065 90 Y CB 0.977 39.325 38.460 -0.187 0.000 1.288 90 Y HN 0.743 nan 8.280 nan 0.000 0.481 91 W N 0.755 122.076 121.300 0.034 0.000 2.926 91 W HA 0.784 5.444 4.660 -0.000 0.000 0.361 91 W C -1.119 175.386 176.519 -0.024 0.000 1.195 91 W CA -1.544 55.769 57.345 -0.053 0.000 1.177 91 W CB 0.637 30.031 29.460 -0.109 0.000 1.453 91 W HN 0.863 nan 8.180 nan 0.000 0.571 92 G N 0.104 108.997 108.800 0.154 0.000 2.511 92 G HA2 0.448 4.408 3.960 -0.000 0.000 0.316 92 G HA3 0.448 4.408 3.960 -0.000 0.000 0.316 92 G C 0.452 175.388 174.900 0.061 0.000 1.210 92 G CA -0.373 44.717 45.100 -0.017 0.000 0.969 92 G HN 1.413 nan 8.290 nan 0.000 0.492 93 V N -2.381 117.510 119.914 -0.037 0.000 2.759 93 V HA 0.321 4.441 4.120 -0.000 0.000 0.256 93 V C 1.357 177.469 176.094 0.030 0.000 1.080 93 V CA 1.276 63.587 62.300 0.019 0.000 1.101 93 V CB -1.143 30.671 31.823 -0.014 0.000 0.698 93 V HN 0.862 nan 8.190 nan 0.000 0.477 94 A N 0.706 123.492 122.820 -0.056 0.000 2.290 94 A HA 0.627 4.947 4.320 -0.000 0.000 0.310 94 A C 1.427 179.009 177.584 -0.003 0.000 1.202 94 A CA 0.294 52.308 52.037 -0.038 0.000 0.837 94 A CB 1.108 19.896 19.000 -0.353 0.000 1.139 94 A HN 0.459 nan 8.150 nan 0.000 0.509 95 S N 1.907 117.687 115.700 0.134 0.000 2.374 95 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 95 S C 1.365 176.066 174.600 0.168 0.000 1.037 95 S CA 2.118 60.399 58.200 0.135 0.000 1.024 95 S CB -0.867 62.421 63.200 0.145 0.000 0.861 95 S HN 1.160 nan 8.310 nan 0.000 0.456 96 F N 1.524 121.509 119.950 0.059 0.000 2.641 96 F HA 0.378 4.905 4.527 -0.000 0.000 0.298 96 F C 0.426 176.256 175.800 0.051 0.000 1.146 96 F CA -0.494 57.545 58.000 0.065 0.000 1.464 96 F CB -0.937 38.126 39.000 0.106 0.000 1.101 96 F HN 0.035 nan 8.300 nan 0.000 0.585 97 L N 0.943 122.047 121.223 -0.197 0.000 2.360 97 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 97 L C 0.686 177.540 176.870 -0.028 0.000 1.057 97 L CA -0.979 53.736 54.840 -0.208 0.000 0.803 97 L CB 0.849 42.686 42.059 -0.369 0.000 1.207 97 L HN 0.049 nan 8.230 nan 0.000 0.445 98 Q N 1.547 121.361 119.800 0.023 0.000 2.380 98 Q HA -0.042 4.298 4.340 -0.000 0.000 0.338 98 Q C -1.131 174.869 176.000 -0.000 0.000 1.193 98 Q CA 1.264 57.105 55.803 0.065 0.000 1.023 98 Q CB 0.492 29.338 28.738 0.179 0.000 1.252 98 Q HN 0.431 nan 8.270 nan 0.000 0.422 99 K N 0.447 120.734 120.400 -0.189 0.000 2.502 99 K HA 0.820 5.140 4.320 -0.000 0.000 0.257 99 K C -0.785 175.440 176.600 -0.625 0.000 0.938 99 K CA -0.599 55.465 56.287 -0.372 0.000 0.819 99 K CB 2.270 34.682 32.500 -0.147 0.000 1.333 99 K HN 0.728 nan 8.250 nan 0.000 0.434 100 G N 0.520 108.831 108.800 -0.816 0.000 2.488 100 G HA2 0.275 4.235 3.960 -0.000 0.000 0.301 100 G HA3 0.275 4.235 3.960 -0.000 0.000 0.301 100 G C -1.897 172.876 174.900 -0.212 0.000 1.339 100 G CA -0.852 43.961 45.100 -0.478 0.000 0.803 100 G HN 0.631 nan 8.290 nan 0.000 0.482 101 N N 0.190 118.867 118.700 -0.038 0.000 2.623 101 N HA 0.447 5.187 4.740 -0.000 0.000 0.256 101 N C -1.671 173.902 175.510 0.106 0.000 1.045 101 N CA -0.452 52.620 53.050 0.037 0.000 0.863 101 N CB 1.454 39.950 38.487 0.015 0.000 1.182 101 N HN 0.346 nan 8.380 nan 0.000 0.523 102 D N 0.852 121.366 120.400 0.191 0.000 2.326 102 D HA 0.290 4.929 4.640 -0.000 0.000 0.248 102 D C -0.951 175.441 176.300 0.154 0.000 1.001 102 D CA -0.277 53.852 54.000 0.215 0.000 0.961 102 D CB 1.308 42.351 40.800 0.405 0.000 1.183 102 D HN 0.348 nan 8.370 nan 0.000 0.502 103 D N 0.119 120.550 120.400 0.051 0.000 2.345 103 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 103 D C -0.722 175.660 176.300 0.137 0.000 1.108 103 D CA 0.302 54.307 54.000 0.008 0.000 0.894 103 D CB 0.787 41.427 40.800 -0.266 0.000 1.203 103 D HN 0.326 nan 8.370 nan 0.000 0.430 104 H N 1.779 120.967 119.070 0.196 0.000 2.895 104 H HA 0.210 4.766 4.556 -0.000 0.000 0.282 104 H C -1.495 174.120 175.328 0.478 0.000 1.338 104 H CA -0.620 55.636 56.048 0.347 0.000 1.595 104 H CB -0.034 30.032 29.762 0.507 0.000 1.771 104 H HN 0.209 nan 8.280 nan 0.000 0.573 105 W N 6.122 127.377 121.300 -0.075 0.000 2.332 105 W HA 0.299 4.959 4.660 -0.000 0.000 0.306 105 W C -0.579 175.798 176.519 -0.237 0.000 1.149 105 W CA -1.083 56.192 57.345 -0.117 0.000 1.271 105 W CB 0.491 29.964 29.460 0.021 0.000 1.243 105 W HN 0.396 nan 8.180 nan 0.000 0.459 106 I N 6.566 127.011 120.570 -0.208 0.000 2.352 106 I HA 0.001 4.171 4.170 -0.000 0.000 0.290 106 I C 1.062 177.082 176.117 -0.161 0.000 1.036 106 I CA -0.531 60.608 61.300 -0.269 0.000 1.336 106 I CB 0.610 38.277 38.000 -0.555 0.000 1.407 106 I HN 0.323 nan 8.210 nan 0.000 0.497 107 I N 3.081 123.606 120.570 -0.074 0.000 2.716 107 I HA 0.077 4.247 4.170 -0.000 0.000 0.259 107 I C 0.608 176.649 176.117 -0.128 0.000 1.172 107 I CA 1.157 62.396 61.300 -0.100 0.000 1.478 107 I CB -0.527 37.416 38.000 -0.094 0.000 1.104 107 I HN 0.574 nan 8.210 nan 0.000 0.439 108 D N -0.801 119.509 120.400 -0.150 0.000 2.751 108 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 108 D C -1.141 174.928 176.300 -0.385 0.000 1.196 108 D CA 0.045 53.916 54.000 -0.215 0.000 0.741 108 D CB 2.070 42.757 40.800 -0.189 0.000 1.474 108 D HN -0.062 nan 8.370 nan 0.000 0.452 109 T N 0.492 114.756 114.554 -0.482 0.000 3.128 109 T HA 0.274 4.624 4.350 -0.000 0.000 0.363 109 T C -1.337 172.988 174.700 -0.626 0.000 1.610 109 T CA -0.529 61.177 62.100 -0.656 0.000 1.126 109 T CB 1.016 69.685 68.868 -0.331 0.000 1.416 109 T HN 0.360 nan 8.240 nan 0.000 0.480 110 D N 2.835 123.042 120.400 -0.321 0.000 2.463 110 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 110 D C 0.779 177.188 176.300 0.182 0.000 1.174 110 D CA -0.261 53.754 54.000 0.025 0.000 0.829 110 D CB -0.464 40.550 40.800 0.357 0.000 0.993 110 D HN 0.742 nan 8.370 nan 0.000 0.497 111 Y N 1.071 121.519 120.300 0.248 0.000 4.035 111 Y HA -0.412 4.138 4.550 -0.000 0.000 0.364 111 Y C 1.755 177.731 175.900 0.127 0.000 0.969 111 Y CA 2.234 60.492 58.100 0.263 0.000 2.507 111 Y CB -1.464 37.072 38.460 0.127 0.000 1.044 111 Y HN 0.374 nan 8.280 nan 0.000 0.530 112 E N -1.951 118.411 120.200 0.269 0.000 2.307 112 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 112 E C 1.357 178.013 176.600 0.093 0.000 0.975 112 E CA 1.330 57.791 56.400 0.103 0.000 0.878 112 E CB -0.019 29.745 29.700 0.106 0.000 0.845 112 E HN 0.543 nan 8.360 nan 0.000 0.488 113 T N -0.143 114.575 114.554 0.273 0.000 2.980 113 T HA 0.188 4.538 4.350 -0.000 0.000 0.252 113 T C -0.041 175.078 174.700 0.699 0.000 0.962 113 T CA 0.074 62.388 62.100 0.357 0.000 0.932 113 T CB 0.195 69.227 68.868 0.273 0.000 1.188 113 T HN 0.227 nan 8.240 nan 0.000 0.500 114 F N 0.500 120.764 119.950 0.523 0.000 2.923 114 F HA 0.890 5.417 4.527 -0.000 0.000 0.323 114 F C -1.999 173.944 175.800 0.237 0.000 1.189 114 F CA -2.553 55.789 58.000 0.571 0.000 0.930 114 F CB 1.011 40.387 39.000 0.627 0.000 1.414 114 F HN 0.024 nan 8.300 nan 0.000 0.496 115 A N 0.883 123.653 122.820 -0.083 0.000 2.547 115 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 115 A C -1.987 175.576 177.584 -0.035 0.000 1.062 115 A CA -0.509 51.340 52.037 -0.314 0.000 0.748 115 A CB 0.878 19.610 19.000 -0.447 0.000 1.288 115 A HN 1.281 nan 8.150 nan 0.000 0.396 116 V N 1.578 121.463 119.914 -0.047 0.000 2.617 116 V HA 0.682 4.801 4.120 -0.000 0.000 0.298 116 V C 0.236 176.404 176.094 0.123 0.000 1.048 116 V CA -0.649 61.696 62.300 0.075 0.000 0.964 116 V CB 1.579 33.427 31.823 0.041 0.000 1.004 116 V HN 0.908 nan 8.190 nan 0.000 0.466 117 Q N 2.238 122.179 119.800 0.236 0.000 2.353 117 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 117 Q C -2.323 173.865 176.000 0.314 0.000 1.045 117 Q CA -0.582 55.399 55.803 0.298 0.000 0.811 117 Q CB 2.498 31.570 28.738 0.555 0.000 1.305 117 Q HN 0.772 nan 8.270 nan 0.000 0.447 118 Y N 0.713 121.046 120.300 0.056 0.000 2.545 118 Y HA 0.594 5.144 4.550 -0.000 0.000 0.348 118 Y C -1.274 174.448 175.900 -0.297 0.000 1.002 118 Y CA -0.941 57.103 58.100 -0.093 0.000 1.039 118 Y CB 2.385 40.826 38.460 -0.031 0.000 1.271 118 Y HN 0.567 nan 8.280 nan 0.000 0.467 119 S N 3.682 118.793 115.700 -0.981 0.000 2.605 119 S HA 0.396 4.866 4.470 -0.000 0.000 0.279 119 S C -1.788 172.085 174.600 -1.212 0.000 1.166 119 S CA -0.519 57.044 58.200 -1.061 0.000 0.975 119 S CB 0.199 62.680 63.200 -1.199 0.000 1.111 119 S HN 0.881 nan 8.310 nan 0.000 0.465 120 c N 5.686 123.651 118.600 -1.058 0.000 2.341 120 c HA 0.665 5.235 4.570 -0.000 0.000 0.338 120 c C 1.418 175.254 174.090 -0.423 0.000 1.257 120 c CA -0.399 55.501 56.329 -0.715 0.000 1.883 120 c CB 0.249 42.382 42.510 -0.630 0.000 2.334 120 c HN 1.118 nan 8.230 nan 0.000 0.524 121 R N 2.011 122.345 120.500 -0.275 0.000 2.191 121 R HA 0.241 4.581 4.340 -0.000 0.000 0.196 121 R C -0.642 175.598 176.300 -0.100 0.000 0.991 121 R CA 0.130 56.139 56.100 -0.150 0.000 1.075 121 R CB 0.154 30.401 30.300 -0.088 0.000 1.040 121 R HN 0.524 nan 8.270 nan 0.000 0.526 122 L N 1.799 122.961 121.223 -0.101 0.000 2.349 122 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 122 L C -0.760 176.068 176.870 -0.070 0.000 0.996 122 L CA -0.736 54.065 54.840 -0.066 0.000 0.825 122 L CB 1.431 43.461 42.059 -0.049 0.000 1.243 122 L HN -0.181 nan 8.230 nan 0.000 0.412 123 L N 4.064 125.256 121.223 -0.053 0.000 2.490 123 L HA 0.454 4.794 4.340 -0.000 0.000 0.245 123 L C 0.479 177.331 176.870 -0.029 0.000 1.185 123 L CA 0.121 54.936 54.840 -0.042 0.000 0.813 123 L CB 0.481 42.523 42.059 -0.028 0.000 1.233 123 L HN 0.727 nan 8.230 nan 0.000 0.489 124 N N -0.368 118.320 118.700 -0.021 0.000 2.604 124 N HA 0.232 4.972 4.740 -0.000 0.000 0.297 124 N C 0.927 176.428 175.510 -0.014 0.000 1.266 124 N CA -0.675 52.365 53.050 -0.016 0.000 0.961 124 N CB 0.901 39.380 38.487 -0.013 0.000 1.166 124 N HN 0.308 nan 8.380 nan 0.000 0.601 125 L N 0.937 122.153 121.223 -0.012 0.000 1.976 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 125 L C 1.979 178.842 176.870 -0.012 0.000 1.071 125 L CA 1.934 56.768 54.840 -0.010 0.000 0.746 125 L CB -1.817 40.237 42.059 -0.008 0.000 0.890 125 L HN 0.656 nan 8.230 nan 0.000 0.432 126 D N -0.816 119.576 120.400 -0.013 0.000 2.265 126 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 126 D C 1.608 177.894 176.300 -0.023 0.000 0.977 126 D CA 1.449 55.439 54.000 -0.016 0.000 0.871 126 D CB -0.253 40.538 40.800 -0.015 0.000 0.925 126 D HN 0.475 nan 8.370 nan 0.000 0.485 127 G N -1.005 107.781 108.800 -0.023 0.000 2.296 127 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.188 127 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.188 127 G C 0.433 175.309 174.900 -0.040 0.000 1.000 127 G CA 0.179 45.259 45.100 -0.033 0.000 0.672 127 G HN 0.791 nan 8.290 nan 0.000 0.483 128 T N -1.178 113.361 114.554 -0.026 0.000 2.918 128 T HA 0.436 4.786 4.350 -0.000 0.000 0.302 128 T C 0.915 175.622 174.700 0.011 0.000 1.045 128 T CA 0.183 62.282 62.100 -0.003 0.000 1.114 128 T CB 1.574 70.447 68.868 0.009 0.000 0.965 128 T HN 1.036 nan 8.240 nan 0.000 0.540 129 c N 3.119 121.749 118.600 0.051 0.000 2.648 129 c HA 0.525 5.095 4.570 -0.000 0.000 0.415 129 c C 1.840 175.923 174.090 -0.012 0.000 1.366 129 c CA 0.128 56.463 56.329 0.010 0.000 1.756 129 c CB -1.568 40.960 42.510 0.030 0.000 2.549 129 c HN 1.060 nan 8.230 nan 0.000 0.597 130 A N 3.482 126.279 122.820 -0.038 0.000 2.123 130 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 130 A C 0.487 178.038 177.584 -0.055 0.000 1.152 130 A CA 1.059 53.074 52.037 -0.036 0.000 0.728 130 A CB -0.098 18.881 19.000 -0.035 0.000 0.814 130 A HN 0.934 nan 8.150 nan 0.000 0.464 131 D N -0.779 119.568 120.400 -0.088 0.000 2.419 131 D HA 0.369 5.009 4.640 -0.000 0.000 0.219 131 D C -0.894 175.286 176.300 -0.200 0.000 1.349 131 D CA 0.072 54.000 54.000 -0.119 0.000 0.964 131 D CB 0.887 41.629 40.800 -0.097 0.000 1.463 131 D HN 0.124 nan 8.370 nan 0.000 0.573 132 S N 1.437 117.002 115.700 -0.224 0.000 2.638 132 S HA 0.858 5.328 4.470 -0.000 0.000 0.302 132 S C -0.941 173.470 174.600 -0.314 0.000 1.096 132 S CA -0.921 57.060 58.200 -0.364 0.000 0.953 132 S CB 1.281 64.302 63.200 -0.297 0.000 1.107 132 S HN 0.461 nan 8.310 nan 0.000 0.503 133 Y N -1.710 118.364 120.300 -0.376 0.000 2.457 133 Y HA 0.841 5.391 4.550 -0.000 0.000 0.343 133 Y C -0.610 175.153 175.900 -0.227 0.000 0.994 133 Y CA -1.063 56.777 58.100 -0.433 0.000 1.031 133 Y CB 1.456 39.530 38.460 -0.642 0.000 1.246 133 Y HN 0.686 nan 8.280 nan 0.000 0.449 134 S N 3.596 119.247 115.700 -0.081 0.000 2.557 134 S HA 0.745 5.215 4.470 -0.000 0.000 0.291 134 S C -1.857 172.756 174.600 0.021 0.000 1.116 134 S CA -0.493 57.771 58.200 0.108 0.000 0.992 134 S CB 0.399 63.725 63.200 0.209 0.000 1.028 134 S HN 0.519 nan 8.310 nan 0.000 0.484 135 F N 3.011 123.083 119.950 0.203 0.000 2.443 135 F HA 0.559 5.086 4.527 -0.000 0.000 0.335 135 F C 0.062 175.761 175.800 -0.169 0.000 1.104 135 F CA -0.679 57.276 58.000 -0.075 0.000 1.013 135 F CB 1.922 40.688 39.000 -0.390 0.000 1.136 135 F HN 0.249 nan 8.300 nan 0.000 0.470 136 V N 4.867 124.771 119.914 -0.017 0.000 2.350 136 V HA 0.297 4.417 4.120 -0.000 0.000 0.276 136 V C -0.425 175.539 176.094 -0.216 0.000 1.028 136 V CA -0.667 61.622 62.300 -0.019 0.000 0.860 136 V CB 0.569 32.398 31.823 0.011 0.000 0.990 136 V HN 0.448 nan 8.190 nan 0.000 0.453 137 F N 2.967 122.940 119.950 0.038 0.000 2.399 137 F HA 0.779 5.306 4.527 -0.000 0.000 0.328 137 F C 0.604 176.425 175.800 0.036 0.000 1.084 137 F CA -0.368 57.656 58.000 0.041 0.000 1.053 137 F CB 1.572 40.497 39.000 -0.124 0.000 1.209 137 F HN 0.517 nan 8.300 nan 0.000 0.502 138 A N 2.163 125.127 122.820 0.241 0.000 2.380 138 A HA 0.637 4.957 4.320 -0.000 0.000 0.315 138 A C 0.455 178.254 177.584 0.358 0.000 1.101 138 A CA -0.772 51.336 52.037 0.118 0.000 0.771 138 A CB 1.361 20.252 19.000 -0.182 0.000 1.287 138 A HN 0.891 nan 8.150 nan 0.000 0.436 139 R N -0.167 120.462 120.500 0.215 0.000 2.334 139 R HA 0.104 4.444 4.340 -0.000 0.000 0.216 139 R C -0.836 175.467 176.300 0.005 0.000 0.905 139 R CA 0.270 56.322 56.100 -0.079 0.000 1.064 139 R CB 0.221 30.240 30.300 -0.467 0.000 1.046 139 R HN 0.746 nan 8.270 nan 0.000 0.508 140 D N -0.557 119.872 120.400 0.048 0.000 2.649 140 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 140 D C -1.734 174.455 176.300 -0.184 0.000 1.112 140 D CA -2.520 51.448 54.000 -0.054 0.000 0.850 140 D CB 2.145 42.936 40.800 -0.015 0.000 1.399 140 D HN -0.190 nan 8.370 nan 0.000 0.503 141 P HA -0.159 nan 4.420 nan 0.000 0.216 141 P C 1.033 178.116 177.300 -0.363 0.000 1.150 141 P CA 0.901 63.569 63.100 -0.720 0.000 0.843 141 P CB 0.261 31.464 31.700 -0.829 0.000 0.787 142 S N -0.802 114.771 115.700 -0.212 0.000 2.400 142 S HA 0.106 4.576 4.470 -0.000 0.000 0.232 142 S C 1.485 176.055 174.600 -0.050 0.000 1.025 142 S CA 1.277 59.411 58.200 -0.109 0.000 0.993 142 S CB -0.776 62.383 63.200 -0.069 0.000 0.808 142 S HN 0.595 nan 8.310 nan 0.000 0.478 143 G N 0.952 109.743 108.800 -0.014 0.000 2.260 143 G HA2 0.309 4.269 3.960 -0.000 0.000 0.250 143 G HA3 0.309 4.269 3.960 -0.000 0.000 0.250 143 G C -1.620 173.452 174.900 0.287 0.000 1.340 143 G CA -0.492 44.660 45.100 0.087 0.000 1.056 143 G HN 0.656 nan 8.290 nan 0.000 0.471 144 F N -1.074 118.875 119.950 -0.002 0.000 2.703 144 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 144 F C 0.066 175.843 175.800 -0.038 0.000 1.126 144 F CA -1.658 56.340 58.000 -0.004 0.000 0.959 144 F CB 0.500 39.527 39.000 0.045 0.000 1.297 144 F HN 0.953 nan 8.300 nan 0.000 0.441 145 S N 2.887 118.523 115.700 -0.106 0.000 3.074 145 S HA 0.022 4.492 4.470 -0.000 0.000 0.359 145 S C -1.882 172.531 174.600 -0.312 0.000 1.207 145 S CA -0.157 57.933 58.200 -0.184 0.000 1.061 145 S CB -0.023 63.092 63.200 -0.143 0.000 0.769 145 S HN 0.549 nan 8.310 nan 0.000 0.512 146 P HA -0.172 nan 4.420 nan 0.000 0.220 146 P C 1.118 178.263 177.300 -0.258 0.000 1.144 146 P CA 1.070 64.035 63.100 -0.225 0.000 0.800 146 P CB 0.136 31.757 31.700 -0.131 0.000 0.772 147 Q N -0.739 118.909 119.800 -0.253 0.000 2.016 147 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 147 Q C 2.166 177.965 176.000 -0.334 0.000 0.978 147 Q CA 1.662 57.328 55.803 -0.229 0.000 0.833 147 Q CB -1.654 26.977 28.738 -0.179 0.000 0.895 147 Q HN 0.262 nan 8.270 nan 0.000 0.427 148 V N -1.827 117.787 119.914 -0.501 0.000 2.719 148 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 148 V C 2.143 177.674 176.094 -0.937 0.000 1.065 148 V CA 1.634 63.426 62.300 -0.847 0.000 1.086 148 V CB -0.706 30.494 31.823 -1.040 0.000 0.700 148 V HN 0.298 nan 8.190 nan 0.000 0.467 149 Q N 0.888 120.181 119.800 -0.847 0.000 2.135 149 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 149 Q C 2.421 178.219 176.000 -0.337 0.000 0.981 149 Q CA 2.269 57.663 55.803 -0.682 0.000 0.856 149 Q CB -0.193 28.224 28.738 -0.534 0.000 0.902 149 Q HN 0.767 nan 8.270 nan 0.000 0.425 150 K N 0.293 120.521 120.400 -0.286 0.000 2.097 150 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 150 K C 1.916 178.434 176.600 -0.138 0.000 1.049 150 K CA 1.264 57.446 56.287 -0.174 0.000 0.933 150 K CB -0.119 32.290 32.500 -0.151 0.000 0.717 150 K HN 0.271 nan 8.250 nan 0.000 0.442 151 I N 0.365 120.820 120.570 -0.191 0.000 2.142 151 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 151 I C 2.353 178.493 176.117 0.039 0.000 1.078 151 I CA 0.934 62.191 61.300 -0.071 0.000 1.343 151 I CB -0.302 37.658 38.000 -0.067 0.000 1.046 151 I HN -0.011 nan 8.210 nan 0.000 0.405 152 V N 1.856 121.801 119.914 0.051 0.000 2.667 152 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 152 V C 2.688 178.789 176.094 0.013 0.000 1.065 152 V CA 1.843 64.249 62.300 0.177 0.000 1.083 152 V CB -0.591 31.471 31.823 0.399 0.000 0.692 152 V HN 0.502 nan 8.190 nan 0.000 0.468 153 R N 0.209 120.683 120.500 -0.044 0.000 2.081 153 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 153 R C 2.046 178.314 176.300 -0.054 0.000 1.131 153 R CA 2.136 58.191 56.100 -0.074 0.000 0.960 153 R CB -0.938 29.323 30.300 -0.065 0.000 0.856 153 R HN 0.459 nan 8.270 nan 0.000 0.436 154 Q N -0.015 119.766 119.800 -0.031 0.000 2.030 154 Q HA -0.092 4.247 4.340 -0.000 0.000 0.204 154 Q C 2.105 178.096 176.000 -0.016 0.000 0.986 154 Q CA 1.897 57.688 55.803 -0.018 0.000 0.843 154 Q CB 0.017 28.749 28.738 -0.010 0.000 0.904 154 Q HN 0.238 nan 8.270 nan 0.000 0.420 155 R N 0.408 120.903 120.500 -0.007 0.000 2.096 155 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 155 R C 2.151 178.414 176.300 -0.061 0.000 1.139 155 R CA 1.740 57.825 56.100 -0.025 0.000 0.952 155 R CB -0.880 29.414 30.300 -0.011 0.000 0.854 155 R HN 0.519 nan 8.270 nan 0.000 0.436 156 Q N 0.146 119.905 119.800 -0.068 0.000 2.133 156 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 156 Q C 1.991 177.978 176.000 -0.022 0.000 0.991 156 Q CA 1.787 57.552 55.803 -0.064 0.000 0.867 156 Q CB -0.155 28.495 28.738 -0.146 0.000 0.911 156 Q HN 0.205 nan 8.270 nan 0.000 0.417 157 E N 0.917 121.109 120.200 -0.012 0.000 2.152 157 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 157 E C 1.429 178.042 176.600 0.022 0.000 0.983 157 E CA 1.064 57.474 56.400 0.015 0.000 0.818 157 E CB 0.067 29.775 29.700 0.014 0.000 0.758 157 E HN 0.378 nan 8.360 nan 0.000 0.467 158 E N -0.140 120.063 120.200 0.005 0.000 2.338 158 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 158 E C 1.746 178.377 176.600 0.052 0.000 1.007 158 E CA 0.537 56.959 56.400 0.037 0.000 0.849 158 E CB 0.023 29.737 29.700 0.023 0.000 0.774 158 E HN 0.346 nan 8.360 nan 0.000 0.506 159 L N -0.528 120.632 121.223 -0.105 0.000 2.554 159 L HA 0.070 4.410 4.340 -0.000 0.000 0.225 159 L C 0.704 177.536 176.870 -0.063 0.000 1.104 159 L CA -0.103 54.515 54.840 -0.369 0.000 0.866 159 L CB 0.116 41.796 42.059 -0.631 0.000 1.047 159 L HN 0.194 nan 8.230 nan 0.000 0.468 160 c N -0.671 117.955 118.600 0.044 0.000 4.741 160 c HA -0.167 4.403 4.570 -0.000 0.000 0.252 160 c C 0.738 174.878 174.090 0.083 0.000 1.314 160 c CA -0.364 56.021 56.329 0.094 0.000 1.567 160 c CB -2.868 39.737 42.510 0.158 0.000 1.662 160 c HN 0.362 nan 8.230 nan 0.000 0.684 161 L N 0.005 121.278 121.223 0.083 0.000 2.556 161 L HA 0.618 4.958 4.340 -0.000 0.000 0.245 161 L C 0.865 177.860 176.870 0.208 0.000 1.174 161 L CA 1.116 56.011 54.840 0.090 0.000 1.117 161 L CB 0.044 42.117 42.059 0.024 0.000 1.409 161 L HN 0.305 nan 8.230 nan 0.000 0.411 162 A N 0.969 123.878 122.820 0.148 0.000 2.603 162 A HA 0.388 4.708 4.320 -0.000 0.000 0.277 162 A C 1.400 179.063 177.584 0.130 0.000 1.158 162 A CA -0.181 51.958 52.037 0.170 0.000 0.962 162 A CB 0.204 19.258 19.000 0.090 0.000 1.189 162 A HN 0.548 nan 8.150 nan 0.000 0.552 163 R N -0.754 119.826 120.500 0.135 0.000 2.519 163 R HA 0.126 4.466 4.340 -0.000 0.000 0.375 163 R C -0.614 175.760 176.300 0.123 0.000 0.926 163 R CA 0.135 56.303 56.100 0.114 0.000 1.166 163 R CB 0.554 30.892 30.300 0.064 0.000 1.626 163 R HN 0.343 nan 8.270 nan 0.000 0.529 164 Q N 0.486 120.359 119.800 0.122 0.000 3.008 164 Q HA 0.288 4.628 4.340 -0.000 0.000 0.307 164 Q C -1.578 174.370 176.000 -0.087 0.000 1.273 164 Q CA 0.204 56.005 55.803 -0.004 0.000 1.091 164 Q CB 0.439 29.116 28.738 -0.103 0.000 1.393 164 Q HN 0.105 nan 8.270 nan 0.000 0.521 165 Y N -0.728 119.564 120.300 -0.014 0.000 2.553 165 Y HA 0.610 5.160 4.550 -0.000 0.000 0.347 165 Y C -0.204 175.693 175.900 -0.005 0.000 1.019 165 Y CA -1.059 57.032 58.100 -0.016 0.000 1.032 165 Y CB 2.050 40.508 38.460 -0.003 0.000 1.284 165 Y HN 0.113 nan 8.280 nan 0.000 0.466 166 R N 1.766 122.363 120.500 0.162 0.000 2.771 166 R HA 0.613 4.953 4.340 -0.000 0.000 0.274 166 R C -1.993 174.370 176.300 0.105 0.000 0.987 166 R CA -1.005 55.149 56.100 0.090 0.000 0.908 166 R CB 1.740 32.058 30.300 0.031 0.000 1.213 166 R HN 0.679 nan 8.270 nan 0.000 0.468 167 L N 3.463 124.737 121.223 0.085 0.000 2.395 167 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 167 L C -0.530 176.395 176.870 0.092 0.000 1.133 167 L CA 0.166 55.061 54.840 0.092 0.000 0.812 167 L CB 1.151 43.256 42.059 0.077 0.000 1.125 167 L HN 0.549 nan 8.230 nan 0.000 0.452 168 I N 5.910 126.558 120.570 0.129 0.000 2.371 168 I HA 0.269 4.439 4.170 -0.000 0.000 0.282 168 I C -2.032 174.219 176.117 0.223 0.000 1.031 168 I CA -1.829 59.556 61.300 0.141 0.000 1.180 168 I CB 1.246 39.346 38.000 0.167 0.000 1.336 168 I HN 0.479 nan 8.210 nan 0.000 0.467 169 P HA -0.037 nan 4.420 nan 0.000 0.257 169 P C -0.751 176.658 177.300 0.181 0.000 1.189 169 P CA 0.511 63.695 63.100 0.140 0.000 0.780 169 P CB -0.033 31.703 31.700 0.059 0.000 0.772 170 H N 3.856 122.962 119.070 0.060 0.000 2.690 170 H HA 0.206 4.762 4.556 -0.000 0.000 0.289 170 H C 0.285 175.654 175.328 0.069 0.000 1.089 170 H CA -0.499 55.600 56.048 0.085 0.000 1.299 170 H CB 0.607 30.443 29.762 0.122 0.000 1.405 170 H HN 0.427 nan 8.280 nan 0.000 0.463 171 N N 1.547 120.336 118.700 0.149 0.000 2.687 171 N HA 0.100 4.840 4.740 -0.000 0.000 0.275 171 N C 0.531 176.123 175.510 0.137 0.000 1.789 171 N CA -0.444 52.679 53.050 0.122 0.000 0.806 171 N CB 0.500 39.042 38.487 0.092 0.000 1.256 171 N HN 0.662 nan 8.380 nan 0.000 0.500 172 G N 0.555 109.441 108.800 0.143 0.000 2.385 172 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.284 172 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.284 172 G C 0.199 175.195 174.900 0.161 0.000 0.899 172 G CA 0.715 45.895 45.100 0.132 0.000 1.204 172 G HN 0.578 nan 8.290 nan 0.000 0.486 173 Y N -0.628 119.683 120.300 0.018 0.000 2.395 173 Y HA 0.180 4.730 4.550 -0.000 0.000 0.293 173 Y C 2.118 178.019 175.900 0.002 0.000 1.123 173 Y CA 0.632 58.736 58.100 0.005 0.000 1.227 173 Y CB 0.323 38.775 38.460 -0.013 0.000 1.012 173 Y HN 0.496 nan 8.280 nan 0.000 0.552 174 c N 0.000 118.663 118.600 0.105 0.000 2.653 174 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 174 c CA 0.000 56.343 56.329 0.024 0.000 1.963 174 c CB 0.000 42.527 42.510 0.028 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568