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 2ra6_1_D DATA FIRST_RESID 24 DATA SEQUENCE LSRHWHTVVL ASSDRSLIEE EGPFRNFIQN ITVESGNLNG FFLTRKNGQc DATA SEQUENCE IPLYLTAFKT EEARQFKLNY YGTNDVYYES SKPNEYAKFI FYNYHDGKVN DATA SEQUENCE VVANLFGRTP NLSNEIKKRF EEDFMNRGFR RENILDISEV DHc 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 177.114 176.870 0.406 0.000 1.165 24 L CA 0.000 55.051 54.840 0.352 0.000 0.813 24 L CB 0.000 42.078 42.059 0.032 0.000 0.961 25 S N 1.593 117.405 115.700 0.188 0.000 3.716 25 S HA 0.542 5.012 4.470 0.000 0.000 0.254 25 S C 0.268 174.921 174.600 0.089 0.000 1.209 25 S CA 0.980 59.252 58.200 0.120 0.000 1.026 25 S CB -0.667 62.568 63.200 0.058 0.000 1.625 25 S HN 0.371 nan 8.310 nan 0.000 0.500 26 R N 2.129 122.690 120.500 0.102 0.000 3.304 26 R HA 0.392 4.732 4.340 0.000 0.000 0.262 26 R C -1.063 175.133 176.300 -0.173 0.000 0.972 26 R CA -0.320 55.739 56.100 -0.069 0.000 0.829 26 R CB -0.121 30.068 30.300 -0.184 0.000 1.583 26 R HN 0.714 nan 8.270 nan 0.000 0.422 27 H N -0.441 118.381 119.070 -0.413 0.000 2.767 27 H HA 0.554 5.111 4.556 0.000 0.000 0.316 27 H C -1.025 173.915 175.328 -0.648 0.000 1.059 27 H CA 0.723 56.535 56.048 -0.392 0.000 1.461 27 H CB 0.346 29.946 29.762 -0.270 0.000 1.475 27 H HN 0.513 nan 8.280 nan 0.000 0.531 28 W N 3.270 124.420 121.300 -0.249 0.000 3.029 28 W HA 0.373 5.034 4.660 0.000 0.000 0.339 28 W C -0.770 175.474 176.519 -0.458 0.000 1.198 28 W CA -0.767 56.464 57.345 -0.191 0.000 1.148 28 W CB 1.485 30.779 29.460 -0.277 0.000 1.451 28 W HN 0.545 nan 8.180 nan 0.000 0.564 29 H N 0.465 119.627 119.070 0.154 0.000 2.679 29 H HA 0.312 4.869 4.556 0.000 0.000 0.360 29 H C -0.858 174.496 175.328 0.043 0.000 1.105 29 H CA -0.705 55.369 56.048 0.044 0.000 1.196 29 H CB 2.301 32.143 29.762 0.133 0.000 1.636 29 H HN 0.116 nan 8.280 nan 0.000 0.531 30 T N 2.560 117.179 114.554 0.108 0.000 2.794 30 T HA 0.143 4.493 4.350 0.000 0.000 0.296 30 T C 1.358 176.192 174.700 0.222 0.000 0.949 30 T CA -0.230 62.000 62.100 0.216 0.000 1.101 30 T CB 0.910 69.889 68.868 0.186 0.000 0.905 30 T HN 0.315 nan 8.240 nan 0.000 0.516 31 V N 3.604 123.643 119.914 0.209 0.000 3.013 31 V HA 0.210 4.330 4.120 0.000 0.000 0.238 31 V C 0.325 176.438 176.094 0.032 0.000 1.161 31 V CA 0.296 62.664 62.300 0.112 0.000 1.170 31 V CB 0.622 32.497 31.823 0.086 0.000 0.917 31 V HN 0.621 nan 8.190 nan 0.000 0.478 32 V N 1.197 121.085 119.914 -0.044 0.000 2.888 32 V HA 0.530 4.650 4.120 0.000 0.000 0.309 32 V C -1.024 175.040 176.094 -0.050 0.000 1.114 32 V CA -0.487 61.772 62.300 -0.068 0.000 0.940 32 V CB 2.489 34.225 31.823 -0.144 0.000 1.021 32 V HN 0.136 nan 8.190 nan 0.000 0.426 33 L N 3.088 124.312 121.223 0.002 0.000 2.354 33 L HA 1.002 5.343 4.340 0.000 0.000 0.269 33 L C -0.169 176.633 176.870 -0.114 0.000 1.005 33 L CA -0.623 54.198 54.840 -0.033 0.000 0.819 33 L CB 2.185 44.205 42.059 -0.065 0.000 1.311 33 L HN 0.833 nan 8.230 nan 0.000 0.423 34 A N 1.641 124.301 122.820 -0.266 0.000 2.520 34 A HA 0.823 5.143 4.320 0.000 0.000 0.298 34 A C -1.138 176.060 177.584 -0.643 0.000 1.051 34 A CA -0.439 51.179 52.037 -0.698 0.000 0.690 34 A CB 2.222 20.374 19.000 -1.414 0.000 1.281 34 A HN 0.522 nan 8.150 nan 0.000 0.402 35 S N -0.441 114.947 115.700 -0.520 0.000 2.570 35 S HA 0.552 5.022 4.470 0.000 0.000 0.270 35 S C 0.968 175.471 174.600 -0.163 0.000 1.149 35 S CA 0.322 58.346 58.200 -0.293 0.000 0.837 35 S CB 1.388 64.433 63.200 -0.258 0.000 1.124 35 S HN 1.785 nan 8.310 nan 0.000 0.465 36 S N 1.120 116.649 115.700 -0.284 0.000 2.481 36 S HA 0.090 4.560 4.470 0.000 0.000 0.231 36 S C 0.253 174.837 174.600 -0.026 0.000 0.996 36 S CA 0.617 58.640 58.200 -0.295 0.000 0.942 36 S CB -0.201 62.915 63.200 -0.139 0.000 0.768 36 S HN 0.671 nan 8.310 nan 0.000 0.520 37 D N 0.599 120.968 120.400 -0.051 0.000 2.440 37 D HA 0.342 4.982 4.640 0.000 0.000 0.252 37 D C 0.681 176.960 176.300 -0.036 0.000 1.180 37 D CA -0.483 53.512 54.000 -0.009 0.000 0.894 37 D CB 1.003 41.806 40.800 0.004 0.000 1.111 37 D HN 0.021 nan 8.370 nan 0.000 0.544 38 R N 0.887 121.382 120.500 -0.010 0.000 2.117 38 R HA -0.171 4.169 4.340 0.000 0.000 0.243 38 R C 2.098 178.379 176.300 -0.032 0.000 1.143 38 R CA 1.831 57.918 56.100 -0.021 0.000 0.968 38 R CB -0.082 30.223 30.300 0.008 0.000 0.863 38 R HN 0.459 nan 8.270 nan 0.000 0.444 39 S N 0.908 116.596 115.700 -0.019 0.000 2.419 39 S HA -0.115 4.355 4.470 0.000 0.000 0.235 39 S C 1.970 176.537 174.600 -0.056 0.000 1.019 39 S CA 0.973 59.157 58.200 -0.026 0.000 0.982 39 S CB -0.390 62.806 63.200 -0.008 0.000 0.789 39 S HN 0.282 nan 8.310 nan 0.000 0.490 40 L N 0.897 122.080 121.223 -0.067 0.000 2.201 40 L HA 0.118 4.459 4.340 0.000 0.000 0.212 40 L C 2.210 179.035 176.870 -0.076 0.000 1.105 40 L CA 1.295 56.086 54.840 -0.082 0.000 0.775 40 L CB -0.548 41.460 42.059 -0.086 0.000 0.913 40 L HN 0.552 nan 8.230 nan 0.000 0.440 41 I N -4.856 115.661 120.570 -0.089 0.000 4.154 41 I HA 0.253 4.423 4.170 0.000 0.000 0.334 41 I C 0.604 176.674 176.117 -0.077 0.000 1.371 41 I CA -0.326 60.914 61.300 -0.099 0.000 1.110 41 I CB 0.148 38.078 38.000 -0.118 0.000 1.085 41 I HN 0.027 nan 8.210 nan 0.000 0.398 42 E N 2.125 122.291 120.200 -0.057 0.000 2.359 42 E HA 0.219 4.570 4.350 0.000 0.000 0.255 42 E C -0.208 176.374 176.600 -0.030 0.000 1.191 42 E CA -0.801 55.582 56.400 -0.028 0.000 0.952 42 E CB 0.632 30.322 29.700 -0.017 0.000 1.152 42 E HN 0.166 nan 8.360 nan 0.000 0.496 43 E N 1.586 121.785 120.200 -0.003 0.000 2.608 43 E HA -0.172 4.178 4.350 0.000 0.000 0.259 43 E C -0.146 176.441 176.600 -0.022 0.000 0.951 43 E CA 0.829 57.231 56.400 0.003 0.000 0.945 43 E CB 0.140 29.851 29.700 0.017 0.000 0.916 43 E HN 0.562 nan 8.360 nan 0.000 0.477 44 E N -0.749 119.431 120.200 -0.033 0.000 3.801 44 E HA -0.192 4.158 4.350 0.000 0.000 0.319 44 E C 0.554 177.098 176.600 -0.093 0.000 0.784 44 E CA 0.744 57.113 56.400 -0.051 0.000 1.183 44 E CB -1.381 28.302 29.700 -0.030 0.000 1.601 44 E HN 0.648 nan 8.360 nan 0.000 0.441 45 G N 1.237 109.969 108.800 -0.113 0.000 2.467 45 G HA2 0.303 4.263 3.960 0.000 0.000 0.257 45 G HA3 0.303 4.263 3.960 0.000 0.000 0.257 45 G C -0.926 173.827 174.900 -0.245 0.000 1.227 45 G CA -0.711 44.292 45.100 -0.160 0.000 0.835 45 G HN -0.094 nan 8.290 nan 0.000 0.556 46 P HA -0.082 nan 4.420 nan 0.000 0.222 46 P C 0.631 177.587 177.300 -0.573 0.000 1.147 46 P CA 1.039 63.797 63.100 -0.569 0.000 0.790 46 P CB 0.148 31.141 31.700 -1.178 0.000 0.780 47 F N -0.769 118.958 119.950 -0.371 0.000 2.639 47 F HA 0.278 4.805 4.527 0.000 0.000 0.302 47 F C 1.585 177.125 175.800 -0.433 0.000 1.097 47 F CA -0.440 57.325 58.000 -0.391 0.000 1.294 47 F CB 0.091 38.853 39.000 -0.396 0.000 1.027 47 F HN -0.296 nan 8.300 nan 0.000 0.550 48 R N 1.781 122.096 120.500 -0.309 0.000 3.701 48 R HA 0.210 4.550 4.340 0.000 0.000 0.210 48 R C -1.043 174.797 176.300 -0.766 0.000 1.598 48 R CA 0.096 55.928 56.100 -0.447 0.000 1.427 48 R CB -0.752 29.369 30.300 -0.297 0.000 1.339 48 R HN 0.279 nan 8.270 nan 0.000 0.720 49 N N 1.521 119.738 118.700 -0.805 0.000 2.269 49 N HA 0.328 5.069 4.740 0.000 0.000 0.304 49 N C -1.630 173.422 175.510 -0.763 0.000 1.072 49 N CA -0.651 51.911 53.050 -0.813 0.000 0.802 49 N CB 1.423 39.462 38.487 -0.746 0.000 1.348 49 N HN 0.088 nan 8.380 nan 0.000 0.484 50 F N 1.572 121.481 119.950 -0.068 0.000 2.375 50 F HA 0.409 4.937 4.527 0.000 0.000 0.361 50 F C 0.252 175.928 175.800 -0.207 0.000 1.117 50 F CA -0.952 56.970 58.000 -0.131 0.000 1.037 50 F CB 0.461 39.358 39.000 -0.172 0.000 1.192 50 F HN 0.318 nan 8.300 nan 0.000 0.452 51 I N 3.544 123.971 120.570 -0.238 0.000 2.752 51 I HA 0.010 4.180 4.170 0.000 0.000 0.287 51 I C 0.834 176.536 176.117 -0.691 0.000 1.188 51 I CA 0.823 61.631 61.300 -0.821 0.000 1.427 51 I CB 0.660 37.864 38.000 -1.326 0.000 1.365 51 I HN 0.624 nan 8.210 nan 0.000 0.585 52 Q N 4.428 123.748 119.800 -0.799 0.000 2.534 52 Q HA 0.305 4.645 4.340 0.000 0.000 0.252 52 Q C 0.001 175.696 176.000 -0.508 0.000 0.850 52 Q CA 0.331 55.723 55.803 -0.685 0.000 0.974 52 Q CB 0.245 28.493 28.738 -0.816 0.000 1.205 52 Q HN 0.760 nan 8.270 nan 0.000 0.593 53 N N -0.194 118.288 118.700 -0.364 0.000 2.598 53 N HA 0.396 5.137 4.740 0.000 0.000 0.263 53 N C -1.689 173.760 175.510 -0.102 0.000 1.254 53 N CA -0.257 52.712 53.050 -0.135 0.000 0.863 53 N CB 1.957 40.440 38.487 -0.006 0.000 1.586 53 N HN -0.059 nan 8.380 nan 0.000 0.491 54 I N 1.569 122.169 120.570 0.049 0.000 2.499 54 I HA 0.260 4.431 4.170 0.000 0.000 0.288 54 I C -0.545 175.600 176.117 0.045 0.000 1.048 54 I CA -0.406 60.903 61.300 0.014 0.000 1.062 54 I CB 2.235 40.271 38.000 0.060 0.000 1.238 54 I HN 0.313 nan 8.210 nan 0.000 0.426 55 T N 5.368 119.921 114.554 -0.002 0.000 2.792 55 T HA 0.403 4.753 4.350 0.000 0.000 0.280 55 T C -0.262 174.424 174.700 -0.022 0.000 0.990 55 T CA -0.458 61.644 62.100 0.002 0.000 0.960 55 T CB 1.924 70.792 68.868 -0.000 0.000 0.939 55 T HN 0.134 nan 8.240 nan 0.000 0.439 56 V N 3.836 123.746 119.914 -0.007 0.000 2.406 56 V HA 0.409 4.529 4.120 0.000 0.000 0.272 56 V C 0.314 176.406 176.094 -0.003 0.000 1.043 56 V CA -0.400 61.892 62.300 -0.012 0.000 0.915 56 V CB 0.937 32.766 31.823 0.011 0.000 0.988 56 V HN 0.863 nan 8.190 nan 0.000 0.466 57 E N 3.139 123.333 120.200 -0.011 0.000 2.241 57 E HA 0.391 4.742 4.350 0.000 0.000 0.263 57 E C -0.026 176.586 176.600 0.019 0.000 0.882 57 E CA -0.387 56.013 56.400 0.001 0.000 0.769 57 E CB 1.466 31.159 29.700 -0.012 0.000 1.185 57 E HN 0.693 nan 8.360 nan 0.000 0.415 58 S N 2.955 118.677 115.700 0.035 0.000 3.581 58 S HA -0.250 4.220 4.470 0.000 0.000 0.354 58 S C 0.984 175.629 174.600 0.074 0.000 1.059 58 S CA 1.081 59.314 58.200 0.054 0.000 1.060 58 S CB -1.613 61.625 63.200 0.064 0.000 0.908 58 S HN 1.192 nan 8.310 nan 0.000 0.475 59 G N 0.024 108.869 108.800 0.075 0.000 2.234 59 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 59 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 59 G C -0.094 174.908 174.900 0.170 0.000 0.987 59 G CA 0.269 45.440 45.100 0.118 0.000 0.625 59 G HN 0.642 nan 8.290 nan 0.000 0.532 60 N N 0.180 118.931 118.700 0.085 0.000 2.493 60 N HA 0.570 5.310 4.740 0.000 0.000 0.275 60 N C 0.120 175.567 175.510 -0.106 0.000 1.186 60 N CA -0.161 52.890 53.050 0.002 0.000 0.978 60 N CB 0.993 39.380 38.487 -0.168 0.000 1.184 60 N HN 0.264 nan 8.380 nan 0.000 0.487 61 L N 1.983 123.060 121.223 -0.244 0.000 2.276 61 L HA 0.328 4.668 4.340 0.000 0.000 0.286 61 L C -0.262 176.465 176.870 -0.238 0.000 1.024 61 L CA -0.744 53.923 54.840 -0.289 0.000 0.826 61 L CB 0.543 42.293 42.059 -0.515 0.000 1.211 61 L HN 0.194 nan 8.230 nan 0.000 0.422 62 N N 3.161 121.771 118.700 -0.151 0.000 2.437 62 N HA 0.314 5.054 4.740 0.000 0.000 0.243 62 N C 0.105 175.585 175.510 -0.051 0.000 1.041 62 N CA -0.086 52.913 53.050 -0.085 0.000 0.940 62 N CB 2.038 40.500 38.487 -0.043 0.000 1.133 62 N HN 0.711 nan 8.380 nan 0.000 0.506 63 G N 0.858 109.640 108.800 -0.030 0.000 2.371 63 G HA2 0.496 4.457 3.960 0.000 0.000 0.326 63 G HA3 0.496 4.457 3.960 0.000 0.000 0.326 63 G C -1.219 173.661 174.900 -0.033 0.000 1.127 63 G CA -0.341 44.678 45.100 -0.135 0.000 0.885 63 G HN 0.371 nan 8.290 nan 0.000 0.477 64 F N 2.913 122.593 119.950 -0.450 0.000 2.427 64 F HA 0.786 5.313 4.527 0.000 0.000 0.348 64 F C -1.629 173.805 175.800 -0.610 0.000 1.125 64 F CA -2.553 55.161 58.000 -0.476 0.000 0.989 64 F CB 0.867 39.651 39.000 -0.359 0.000 1.165 64 F HN 0.279 nan 8.300 nan 0.000 0.442 65 F N 5.002 124.521 119.950 -0.718 0.000 2.618 65 F HA 0.706 5.234 4.527 0.000 0.000 0.332 65 F C -0.832 174.546 175.800 -0.704 0.000 1.061 65 F CA -1.091 56.485 58.000 -0.707 0.000 0.974 65 F CB 1.678 40.393 39.000 -0.475 0.000 1.310 65 F HN 0.232 nan 8.300 nan 0.000 0.491 66 L N 0.626 121.711 121.223 -0.230 0.000 2.346 66 L HA 0.728 5.068 4.340 0.000 0.000 0.274 66 L C -0.809 176.064 176.870 0.005 0.000 1.007 66 L CA -0.476 54.302 54.840 -0.103 0.000 0.818 66 L CB 2.436 44.474 42.059 -0.034 0.000 1.284 66 L HN 0.616 nan 8.230 nan 0.000 0.424 67 T N 0.731 115.287 114.554 0.003 0.000 2.893 67 T HA 0.397 4.747 4.350 0.000 0.000 0.293 67 T C -0.701 174.036 174.700 0.060 0.000 1.027 67 T CA -0.705 61.374 62.100 -0.035 0.000 0.988 67 T CB 2.037 70.840 68.868 -0.108 0.000 1.043 67 T HN 0.311 nan 8.240 nan 0.000 0.461 68 R N 2.405 122.964 120.500 0.099 0.000 2.216 68 R HA 0.462 4.802 4.340 0.000 0.000 0.332 68 R C -0.587 175.738 176.300 0.041 0.000 1.056 68 R CA -0.160 56.001 56.100 0.102 0.000 0.901 68 R CB 0.057 30.450 30.300 0.155 0.000 1.039 68 R HN 0.591 nan 8.270 nan 0.000 0.456 69 K N 3.903 124.324 120.400 0.034 0.000 2.565 69 K HA 0.241 4.561 4.320 0.000 0.000 0.249 69 K C -0.779 175.834 176.600 0.022 0.000 0.958 69 K CA -0.566 55.732 56.287 0.019 0.000 0.806 69 K CB 0.826 33.334 32.500 0.013 0.000 1.194 69 K HN 0.739 nan 8.250 nan 0.000 0.434 70 N N 2.894 121.604 118.700 0.018 0.000 2.708 70 N HA -0.243 4.497 4.740 0.000 0.000 0.249 70 N C 0.545 176.066 175.510 0.018 0.000 1.097 70 N CA 1.617 54.676 53.050 0.017 0.000 0.710 70 N CB -1.059 37.437 38.487 0.016 0.000 1.032 70 N HN 1.122 nan 8.380 nan 0.000 0.551 71 G N -1.203 107.610 108.800 0.022 0.000 2.345 71 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 71 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 71 G C -0.059 174.855 174.900 0.023 0.000 1.058 71 G CA 0.435 45.547 45.100 0.020 0.000 0.632 71 G HN 0.478 nan 8.290 nan 0.000 0.508 72 Q N -0.420 119.396 119.800 0.026 0.000 2.204 72 Q HA 0.589 4.929 4.340 0.000 0.000 0.254 72 Q C -0.470 175.554 176.000 0.041 0.000 0.981 72 Q CA -0.474 55.346 55.803 0.030 0.000 0.897 72 Q CB 1.979 30.734 28.738 0.029 0.000 1.273 72 Q HN 0.317 nan 8.270 nan 0.000 0.464 73 c N 2.938 121.564 118.600 0.043 0.000 2.256 73 c HA 0.396 4.966 4.570 0.000 0.000 0.333 73 c C 0.471 174.596 174.090 0.058 0.000 1.183 73 c CA -0.803 55.560 56.329 0.056 0.000 1.692 73 c CB -1.859 40.679 42.510 0.048 0.000 2.274 73 c HN 0.568 nan 8.230 nan 0.000 0.509 74 I N 2.115 122.718 120.570 0.055 0.000 2.396 74 I HA 0.507 4.677 4.170 0.000 0.000 0.292 74 I C -2.669 173.489 176.117 0.067 0.000 0.999 74 I CA -2.177 59.162 61.300 0.064 0.000 1.310 74 I CB 0.638 38.670 38.000 0.053 0.000 1.404 74 I HN 0.243 nan 8.210 nan 0.000 0.496 75 P HA 0.271 nan 4.420 nan 0.000 0.271 75 P C -1.092 176.252 177.300 0.074 0.000 1.218 75 P CA -0.238 62.959 63.100 0.163 0.000 0.780 75 P CB 0.830 32.726 31.700 0.326 0.000 0.901 76 L N 4.175 125.366 121.223 -0.053 0.000 2.441 76 L HA 0.460 4.801 4.340 0.000 0.000 0.270 76 L C -1.883 174.951 176.870 -0.060 0.000 0.973 76 L CA -0.572 54.251 54.840 -0.029 0.000 0.842 76 L CB 0.782 42.770 42.059 -0.118 0.000 1.239 76 L HN 0.238 nan 8.230 nan 0.000 0.406 77 Y N 5.624 126.031 120.300 0.179 0.000 2.335 77 Y HA 0.746 5.297 4.550 0.000 0.000 0.338 77 Y C -0.379 175.584 175.900 0.105 0.000 0.977 77 Y CA -0.487 57.718 58.100 0.176 0.000 1.114 77 Y CB 1.623 40.145 38.460 0.104 0.000 1.182 77 Y HN 0.455 nan 8.280 nan 0.000 0.463 78 L N 1.995 123.358 121.223 0.233 0.000 2.327 78 L HA 0.748 5.088 4.340 0.000 0.000 0.258 78 L C -0.659 176.256 176.870 0.076 0.000 1.024 78 L CA -0.858 54.058 54.840 0.128 0.000 0.825 78 L CB 2.799 44.867 42.059 0.015 0.000 1.386 78 L HN 0.457 nan 8.230 nan 0.000 0.417 79 T N 1.090 115.649 114.554 0.008 0.000 2.881 79 T HA 0.601 4.951 4.350 0.000 0.000 0.291 79 T C -0.584 173.961 174.700 -0.259 0.000 0.990 79 T CA -0.474 61.494 62.100 -0.221 0.000 0.976 79 T CB 1.687 70.286 68.868 -0.447 0.000 0.970 79 T HN 0.607 nan 8.240 nan 0.000 0.438 80 A N 3.718 126.379 122.820 -0.265 0.000 2.260 80 A HA 0.731 5.051 4.320 0.000 0.000 0.312 80 A C -0.472 177.061 177.584 -0.085 0.000 1.321 80 A CA -0.519 51.459 52.037 -0.098 0.000 0.928 80 A CB -0.277 18.602 19.000 -0.201 0.000 1.158 80 A HN 0.720 nan 8.150 nan 0.000 0.542 81 F N 2.132 122.195 119.950 0.188 0.000 2.399 81 F HA 0.312 4.839 4.527 0.000 0.000 0.342 81 F C 1.295 177.267 175.800 0.287 0.000 1.106 81 F CA -0.141 57.982 58.000 0.205 0.000 1.196 81 F CB 1.099 40.174 39.000 0.125 0.000 1.163 81 F HN 0.652 nan 8.300 nan 0.000 0.547 82 K N 0.411 121.051 120.400 0.399 0.000 2.230 82 K HA 0.471 4.791 4.320 0.000 0.000 0.253 82 K C -0.026 176.597 176.600 0.039 0.000 1.008 82 K CA -0.498 55.873 56.287 0.139 0.000 0.910 82 K CB 0.578 33.143 32.500 0.108 0.000 0.994 82 K HN 0.745 nan 8.250 nan 0.000 0.495 83 T N -2.656 111.824 114.554 -0.124 0.000 2.773 83 T HA 0.147 4.497 4.350 0.000 0.000 0.278 83 T C 0.940 175.595 174.700 -0.075 0.000 1.011 83 T CA -0.640 61.416 62.100 -0.074 0.000 1.014 83 T CB 1.302 70.108 68.868 -0.105 0.000 1.293 83 T HN 0.746 nan 8.240 nan 0.000 0.554 84 E N 0.129 120.303 120.200 -0.044 0.000 2.338 84 E HA -0.061 4.289 4.350 0.000 0.000 0.197 84 E C -0.110 176.465 176.600 -0.042 0.000 1.007 84 E CA 0.868 57.250 56.400 -0.030 0.000 0.849 84 E CB -0.097 29.595 29.700 -0.013 0.000 0.774 84 E HN 0.628 nan 8.360 nan 0.000 0.506 85 E N 1.115 121.275 120.200 -0.067 0.000 2.197 85 E HA 0.480 4.830 4.350 0.000 0.000 0.281 85 E C -0.480 176.047 176.600 -0.121 0.000 0.995 85 E CA -0.501 55.863 56.400 -0.060 0.000 0.808 85 E CB 1.706 31.390 29.700 -0.025 0.000 1.093 85 E HN 0.248 nan 8.360 nan 0.000 0.394 86 A N 3.397 126.175 122.820 -0.071 0.000 2.466 86 A HA 0.096 4.417 4.320 0.000 0.000 0.238 86 A C 1.133 178.662 177.584 -0.090 0.000 1.074 86 A CA 0.678 52.667 52.037 -0.080 0.000 0.774 86 A CB -0.041 18.957 19.000 -0.002 0.000 1.015 86 A HN 0.887 nan 8.150 nan 0.000 0.498 87 R N -0.612 119.823 120.500 -0.108 0.000 4.023 87 R HA -0.251 4.089 4.340 0.000 0.000 0.368 87 R C -0.066 176.166 176.300 -0.114 0.000 1.187 87 R CA 2.024 58.161 56.100 0.061 0.000 1.089 87 R CB -2.092 28.355 30.300 0.245 0.000 1.574 87 R HN 0.852 nan 8.270 nan 0.000 0.564 88 Q N 0.305 119.796 119.800 -0.514 0.000 2.316 88 Q HA 0.669 5.010 4.340 0.000 0.000 0.264 88 Q C -1.286 174.217 176.000 -0.829 0.000 0.987 88 Q CA -0.783 54.685 55.803 -0.559 0.000 0.852 88 Q CB 0.968 29.441 28.738 -0.442 0.000 1.287 88 Q HN 0.188 nan 8.270 nan 0.000 0.448 89 F N 1.174 121.032 119.950 -0.154 0.000 2.640 89 F HA 0.499 5.026 4.527 0.000 0.000 0.324 89 F C -0.599 175.181 175.800 -0.033 0.000 1.077 89 F CA -1.012 56.959 58.000 -0.049 0.000 0.965 89 F CB 1.700 40.683 39.000 -0.027 0.000 1.351 89 F HN 0.398 nan 8.300 nan 0.000 0.487 90 K N 1.227 121.789 120.400 0.271 0.000 2.270 90 K HA 0.821 5.141 4.320 0.000 0.000 0.255 90 K C -1.943 174.842 176.600 0.309 0.000 0.936 90 K CA -0.850 55.579 56.287 0.237 0.000 0.809 90 K CB 2.661 35.281 32.500 0.202 0.000 1.131 90 K HN 0.567 nan 8.250 nan 0.000 0.427 91 L N 2.044 123.433 121.223 0.277 0.000 2.436 91 L HA 0.419 4.760 4.340 0.000 0.000 0.268 91 L C -1.711 175.354 176.870 0.325 0.000 0.974 91 L CA -0.445 54.581 54.840 0.309 0.000 0.826 91 L CB 2.080 44.309 42.059 0.283 0.000 1.291 91 L HN 0.854 nan 8.230 nan 0.000 0.406 92 N N 3.913 122.803 118.700 0.316 0.000 2.462 92 N HA 0.436 5.176 4.740 0.000 0.000 0.242 92 N C -1.966 173.744 175.510 0.333 0.000 1.010 92 N CA 0.068 53.283 53.050 0.275 0.000 0.939 92 N CB 0.301 38.913 38.487 0.209 0.000 1.127 92 N HN 0.581 nan 8.380 nan 0.000 0.509 93 Y N 4.274 124.674 120.300 0.167 0.000 2.357 93 Y HA 0.195 4.745 4.550 0.000 0.000 0.319 93 Y C -1.195 174.818 175.900 0.188 0.000 1.225 93 Y CA -0.951 57.211 58.100 0.103 0.000 1.095 93 Y CB 0.070 38.533 38.460 0.005 0.000 1.302 93 Y HN 0.505 nan 8.280 nan 0.000 0.429 94 Y N 4.800 124.742 120.300 -0.595 0.000 3.108 94 Y HA -0.026 4.525 4.550 0.000 0.000 0.208 94 Y C 0.579 176.579 175.900 0.167 0.000 1.245 94 Y CA 2.440 60.337 58.100 -0.339 0.000 1.171 94 Y CB -0.943 37.163 38.460 -0.589 0.000 1.331 94 Y HN 1.649 nan 8.280 nan 0.000 0.534 95 G N -0.545 108.317 108.800 0.103 0.000 2.443 95 G HA2 0.139 4.099 3.960 0.000 0.000 0.209 95 G HA3 0.139 4.099 3.960 0.000 0.000 0.209 95 G C -0.140 174.888 174.900 0.213 0.000 1.176 95 G CA -0.026 45.152 45.100 0.131 0.000 1.074 95 G HN 1.412 nan 8.290 nan 0.000 0.577 96 T N -0.981 113.747 114.554 0.290 0.000 2.932 96 T HA 0.750 5.100 4.350 0.000 0.000 0.289 96 T C -0.579 174.361 174.700 0.400 0.000 1.039 96 T CA -0.518 61.789 62.100 0.344 0.000 1.024 96 T CB 2.111 71.184 68.868 0.341 0.000 1.090 96 T HN 0.919 nan 8.240 nan 0.000 0.496 97 N N 1.495 120.416 118.700 0.368 0.000 2.287 97 N HA 0.287 5.027 4.740 0.000 0.000 0.289 97 N C -1.886 173.780 175.510 0.261 0.000 1.066 97 N CA -0.649 52.573 53.050 0.287 0.000 0.841 97 N CB 2.479 41.215 38.487 0.415 0.000 1.599 97 N HN 0.659 nan 8.380 nan 0.000 0.476 98 D N 1.463 122.009 120.400 0.244 0.000 2.280 98 D HA 0.316 4.956 4.640 0.000 0.000 0.236 98 D C -0.483 175.870 176.300 0.088 0.000 1.082 98 D CA -0.128 54.001 54.000 0.215 0.000 0.834 98 D CB 2.315 43.356 40.800 0.401 0.000 1.100 98 D HN 0.074 nan 8.370 nan 0.000 0.486 99 V N 3.824 123.672 119.914 -0.110 0.000 2.417 99 V HA 0.326 4.447 4.120 0.000 0.000 0.291 99 V C -0.789 175.246 176.094 -0.099 0.000 1.024 99 V CA -0.704 61.472 62.300 -0.205 0.000 0.861 99 V CB 0.935 32.547 31.823 -0.352 0.000 0.985 99 V HN 0.367 nan 8.190 nan 0.000 0.436 100 Y N 3.753 124.137 120.300 0.139 0.000 2.364 100 Y HA 0.546 5.097 4.550 0.000 0.000 0.340 100 Y C -0.436 175.570 175.900 0.176 0.000 0.975 100 Y CA -0.725 57.493 58.100 0.198 0.000 1.089 100 Y CB 1.727 40.278 38.460 0.153 0.000 1.192 100 Y HN 0.674 nan 8.280 nan 0.000 0.454 101 Y N 2.829 123.236 120.300 0.179 0.000 2.361 101 Y HA 0.633 5.184 4.550 0.000 0.000 0.332 101 Y C -0.767 175.055 175.900 -0.129 0.000 1.101 101 Y CA -0.920 57.057 58.100 -0.205 0.000 1.137 101 Y CB 1.076 39.438 38.460 -0.165 0.000 1.207 101 Y HN 0.672 nan 8.280 nan 0.000 0.463 102 E N 2.896 122.460 120.200 -1.060 0.000 2.366 102 E HA 0.543 4.893 4.350 0.000 0.000 0.278 102 E C -1.712 174.329 176.600 -0.931 0.000 0.923 102 E CA -1.060 54.855 56.400 -0.808 0.000 0.761 102 E CB 2.214 31.737 29.700 -0.295 0.000 1.231 102 E HN 0.479 nan 8.360 nan 0.000 0.443 103 S N 0.229 115.532 115.700 -0.662 0.000 2.596 103 S HA 0.086 4.556 4.470 0.000 0.000 0.305 103 S C -0.062 174.338 174.600 -0.334 0.000 1.086 103 S CA -0.044 57.783 58.200 -0.622 0.000 0.909 103 S CB 0.820 63.528 63.200 -0.820 0.000 1.106 103 S HN 0.572 nan 8.310 nan 0.000 0.450 104 S N 3.531 119.142 115.700 -0.149 0.000 2.501 104 S HA 0.293 4.763 4.470 0.000 0.000 0.220 104 S C 0.352 174.943 174.600 -0.015 0.000 0.997 104 S CA 0.024 58.222 58.200 -0.004 0.000 0.919 104 S CB -0.266 63.008 63.200 0.125 0.000 0.778 104 S HN 0.629 nan 8.310 nan 0.000 0.523 105 K N 2.090 122.414 120.400 -0.127 0.000 2.842 105 K HA 0.313 4.634 4.320 0.000 0.000 0.176 105 K C -2.440 174.062 176.600 -0.162 0.000 1.080 105 K CA -1.979 54.285 56.287 -0.039 0.000 0.954 105 K CB 1.739 34.344 32.500 0.175 0.000 1.203 105 K HN 0.060 nan 8.250 nan 0.000 0.611 106 P HA -0.224 nan 4.420 nan 0.000 0.218 106 P C 0.089 177.499 177.300 0.185 0.000 1.146 106 P CA 1.348 64.474 63.100 0.043 0.000 0.820 106 P CB 0.312 32.076 31.700 0.107 0.000 0.778 107 N N -0.618 118.162 118.700 0.134 0.000 2.299 107 N HA 0.016 4.756 4.740 0.000 0.000 0.187 107 N C 1.510 177.109 175.510 0.148 0.000 1.099 107 N CA 0.427 53.557 53.050 0.134 0.000 0.867 107 N CB 0.306 38.834 38.487 0.068 0.000 0.974 107 N HN 0.392 nan 8.380 nan 0.000 0.477 108 E N -0.596 119.726 120.200 0.203 0.000 2.244 108 E HA 0.048 4.398 4.350 0.000 0.000 0.196 108 E C -0.295 176.588 176.600 0.471 0.000 0.939 108 E CA 0.351 56.912 56.400 0.269 0.000 0.884 108 E CB 0.574 30.434 29.700 0.268 0.000 0.850 108 E HN 0.335 nan 8.360 nan 0.000 0.481 109 Y N -1.505 119.010 120.300 0.358 0.000 2.670 109 Y HA 0.723 5.273 4.550 0.000 0.000 0.334 109 Y C -1.757 174.250 175.900 0.178 0.000 1.185 109 Y CA -1.575 56.736 58.100 0.351 0.000 1.053 109 Y CB 1.014 39.565 38.460 0.151 0.000 1.298 109 Y HN -0.178 nan 8.280 nan 0.000 0.459 110 A N 2.432 125.274 122.820 0.037 0.000 2.422 110 A HA 0.694 5.014 4.320 0.000 0.000 0.302 110 A C -1.696 175.757 177.584 -0.218 0.000 1.041 110 A CA -0.993 50.884 52.037 -0.266 0.000 0.708 110 A CB 1.838 20.522 19.000 -0.527 0.000 1.257 110 A HN 0.774 nan 8.150 nan 0.000 0.414 111 K N 2.092 122.278 120.400 -0.355 0.000 2.323 111 K HA 0.679 4.999 4.320 0.000 0.000 0.259 111 K C -2.032 174.301 176.600 -0.445 0.000 0.947 111 K CA -0.342 55.799 56.287 -0.243 0.000 0.819 111 K CB 0.816 33.328 32.500 0.021 0.000 1.109 111 K HN 0.503 nan 8.250 nan 0.000 0.429 112 F N 4.884 124.744 119.950 -0.150 0.000 2.493 112 F HA 0.426 4.954 4.527 0.000 0.000 0.329 112 F C -0.232 175.611 175.800 0.073 0.000 1.126 112 F CA -0.966 57.012 58.000 -0.037 0.000 0.937 112 F CB 1.333 40.298 39.000 -0.058 0.000 1.146 112 F HN 0.250 nan 8.300 nan 0.000 0.442 113 I N 4.403 125.096 120.570 0.204 0.000 2.339 113 I HA 0.287 4.458 4.170 0.000 0.000 0.290 113 I C -0.725 175.388 176.117 -0.008 0.000 0.994 113 I CA -0.979 60.368 61.300 0.079 0.000 1.191 113 I CB 0.804 38.773 38.000 -0.052 0.000 1.343 113 I HN 0.316 nan 8.210 nan 0.000 0.458 114 F N 6.009 125.832 119.950 -0.211 0.000 2.427 114 F HA 0.384 4.912 4.527 0.000 0.000 0.346 114 F C -0.233 175.329 175.800 -0.397 0.000 1.120 114 F CA -0.588 57.302 58.000 -0.183 0.000 1.033 114 F CB 0.999 39.904 39.000 -0.158 0.000 1.126 114 F HN 0.223 nan 8.300 nan 0.000 0.462 115 Y N 2.280 122.633 120.300 0.090 0.000 2.491 115 Y HA 0.240 4.791 4.550 0.000 0.000 0.334 115 Y C 0.178 175.844 175.900 -0.391 0.000 0.969 115 Y CA -1.069 56.966 58.100 -0.107 0.000 1.241 115 Y CB 0.802 39.249 38.460 -0.021 0.000 1.105 115 Y HN 0.484 nan 8.280 nan 0.000 0.503 116 N N 2.400 120.985 118.700 -0.192 0.000 2.455 116 N HA 0.265 5.005 4.740 0.000 0.000 0.280 116 N C -1.878 173.506 175.510 -0.210 0.000 1.055 116 N CA -0.401 52.580 53.050 -0.116 0.000 0.961 116 N CB 0.487 39.033 38.487 0.099 0.000 1.121 116 N HN 0.264 nan 8.380 nan 0.000 0.476 117 Y N 2.900 123.364 120.300 0.273 0.000 2.356 117 Y HA 0.304 4.854 4.550 0.000 0.000 0.334 117 Y C -0.102 175.909 175.900 0.184 0.000 0.958 117 Y CA -0.729 57.489 58.100 0.196 0.000 1.196 117 Y CB 0.646 39.194 38.460 0.145 0.000 1.137 117 Y HN 0.494 nan 8.280 nan 0.000 0.485 118 H N 4.400 123.559 119.070 0.148 0.000 2.823 118 H HA 0.203 4.760 4.556 0.000 0.000 0.332 118 H C -0.704 174.614 175.328 -0.015 0.000 0.980 118 H CA -0.537 55.497 56.048 -0.023 0.000 1.286 118 H CB 1.125 30.787 29.762 -0.167 0.000 1.541 118 H HN 0.766 nan 8.280 nan 0.000 0.521 119 D N 4.156 124.333 120.400 -0.372 0.000 2.708 119 D HA -0.176 4.464 4.640 0.000 0.000 0.236 119 D C 1.210 177.480 176.300 -0.049 0.000 1.146 119 D CA 1.608 55.472 54.000 -0.227 0.000 0.662 119 D CB -1.415 39.248 40.800 -0.229 0.000 1.059 119 D HN 1.093 nan 8.370 nan 0.000 0.428 120 G N -0.462 108.340 108.800 0.002 0.000 2.184 120 G HA2 -0.384 3.577 3.960 0.000 0.000 0.264 120 G HA3 -0.384 3.577 3.960 0.000 0.000 0.264 120 G C 0.337 175.296 174.900 0.098 0.000 0.975 120 G CA 0.864 45.991 45.100 0.044 0.000 0.642 120 G HN 0.645 nan 8.290 nan 0.000 0.536 121 K N 0.284 120.764 120.400 0.133 0.000 2.138 121 K HA 0.656 4.976 4.320 0.000 0.000 0.263 121 K C -0.127 176.607 176.600 0.224 0.000 0.965 121 K CA -0.711 55.673 56.287 0.162 0.000 0.868 121 K CB 1.685 34.275 32.500 0.150 0.000 1.083 121 K HN 0.028 nan 8.250 nan 0.000 0.443 122 V N 3.868 123.912 119.914 0.216 0.000 2.483 122 V HA 0.400 4.521 4.120 0.000 0.000 0.295 122 V C -0.301 175.888 176.094 0.159 0.000 1.035 122 V CA -0.873 61.564 62.300 0.228 0.000 0.896 122 V CB 1.486 33.474 31.823 0.275 0.000 0.986 122 V HN 0.819 nan 8.190 nan 0.000 0.447 123 N N 1.542 120.303 118.700 0.102 0.000 2.284 123 N HA 0.593 5.333 4.740 0.000 0.000 0.289 123 N C -1.604 173.893 175.510 -0.022 0.000 1.179 123 N CA -0.343 52.733 53.050 0.043 0.000 0.774 123 N CB 2.811 41.296 38.487 -0.004 0.000 1.548 123 N HN 0.456 nan 8.380 nan 0.000 0.473 124 V N 1.562 121.431 119.914 -0.075 0.000 2.555 124 V HA 0.619 4.739 4.120 0.000 0.000 0.302 124 V C -1.072 174.852 176.094 -0.284 0.000 1.038 124 V CA -0.377 61.818 62.300 -0.175 0.000 0.887 124 V CB 1.595 33.366 31.823 -0.085 0.000 0.991 124 V HN 0.333 nan 8.190 nan 0.000 0.434 125 V N 6.419 126.128 119.914 -0.341 0.000 2.525 125 V HA 0.805 4.926 4.120 0.000 0.000 0.299 125 V C 0.162 176.145 176.094 -0.186 0.000 1.034 125 V CA -0.250 61.816 62.300 -0.390 0.000 0.863 125 V CB 1.520 32.879 31.823 -0.773 0.000 0.999 125 V HN 1.111 nan 8.190 nan 0.000 0.423 126 A N 4.805 127.531 122.820 -0.157 0.000 2.304 126 A HA 0.775 5.095 4.320 0.000 0.000 0.323 126 A C -0.307 177.367 177.584 0.150 0.000 1.195 126 A CA -0.682 51.376 52.037 0.036 0.000 0.826 126 A CB 0.678 19.644 19.000 -0.058 0.000 1.184 126 A HN 0.797 nan 8.150 nan 0.000 0.496 127 N N 1.465 120.252 118.700 0.145 0.000 2.314 127 N HA 0.458 5.198 4.740 0.000 0.000 0.294 127 N C -1.819 173.486 175.510 -0.341 0.000 1.029 127 N CA -0.493 52.515 53.050 -0.071 0.000 0.845 127 N CB 2.390 40.777 38.487 -0.166 0.000 1.321 127 N HN 0.502 nan 8.380 nan 0.000 0.481 128 L N 3.409 124.336 121.223 -0.492 0.000 2.319 128 L HA 0.579 4.919 4.340 0.000 0.000 0.281 128 L C -1.585 175.275 176.870 -0.017 0.000 1.005 128 L CA -0.393 54.098 54.840 -0.583 0.000 0.828 128 L CB 0.331 41.669 42.059 -1.201 0.000 1.227 128 L HN 0.288 nan 8.230 nan 0.000 0.415 129 F N 2.902 122.848 119.950 -0.006 0.000 2.450 129 F HA 0.848 5.375 4.527 0.000 0.000 0.332 129 F C 0.895 176.890 175.800 0.326 0.000 1.093 129 F CA -1.305 56.771 58.000 0.126 0.000 1.003 129 F CB 1.798 40.791 39.000 -0.010 0.000 1.151 129 F HN 0.537 nan 8.300 nan 0.000 0.474 130 G N 1.552 110.741 108.800 0.649 0.000 2.537 130 G HA2 0.423 4.384 3.960 0.000 0.000 0.308 130 G HA3 0.423 4.384 3.960 0.000 0.000 0.308 130 G C 0.372 175.631 174.900 0.599 0.000 1.237 130 G CA -0.655 44.791 45.100 0.577 0.000 0.968 130 G HN 0.385 nan 8.290 nan 0.000 0.481 131 R N -0.764 119.934 120.500 0.329 0.000 2.189 131 R HA 0.039 4.380 4.340 0.000 0.000 0.218 131 R C 1.430 177.851 176.300 0.200 0.000 1.074 131 R CA 1.198 57.343 56.100 0.075 0.000 0.991 131 R CB -0.528 29.726 30.300 -0.077 0.000 0.883 131 R HN 0.719 nan 8.270 nan 0.000 0.457 132 T N -4.186 110.439 114.554 0.119 0.000 2.888 132 T HA 0.388 4.739 4.350 0.000 0.000 0.288 132 T C -2.348 172.146 174.700 -0.344 0.000 1.063 132 T CA -1.965 60.044 62.100 -0.152 0.000 1.010 132 T CB 2.497 71.293 68.868 -0.121 0.000 1.214 132 T HN -0.291 nan 8.240 nan 0.000 0.533 133 P HA 0.038 nan 4.420 nan 0.000 0.223 133 P C 0.153 177.413 177.300 -0.066 0.000 1.144 133 P CA 1.029 63.929 63.100 -0.334 0.000 0.783 133 P CB 0.090 31.620 31.700 -0.284 0.000 0.771 134 N N -1.572 117.097 118.700 -0.050 0.000 2.509 134 N HA 0.496 5.236 4.740 0.000 0.000 0.280 134 N C -1.336 174.189 175.510 0.025 0.000 1.306 134 N CA -0.666 52.384 53.050 0.001 0.000 0.782 134 N CB 1.197 39.676 38.487 -0.014 0.000 1.493 134 N HN -0.233 nan 8.380 nan 0.000 0.498 135 L N 0.142 121.379 121.223 0.023 0.000 2.327 135 L HA 0.474 4.814 4.340 0.000 0.000 0.258 135 L C 0.322 177.195 176.870 0.005 0.000 1.024 135 L CA -0.982 53.874 54.840 0.026 0.000 0.825 135 L CB 1.912 43.979 42.059 0.013 0.000 1.386 135 L HN 0.704 nan 8.230 nan 0.000 0.417 136 S N -0.391 115.313 115.700 0.006 0.000 2.563 136 S HA 0.001 4.471 4.470 0.000 0.000 0.284 136 S C 0.624 175.218 174.600 -0.010 0.000 1.331 136 S CA 0.043 58.244 58.200 0.001 0.000 1.047 136 S CB 0.264 63.468 63.200 0.007 0.000 0.859 136 S HN 0.738 nan 8.310 nan 0.000 0.514 137 N N 1.348 120.048 118.700 -0.001 0.000 2.223 137 N HA -0.155 4.585 4.740 0.000 0.000 0.185 137 N C 1.843 177.353 175.510 -0.001 0.000 1.016 137 N CA 1.316 54.367 53.050 0.002 0.000 0.863 137 N CB -0.163 38.328 38.487 0.007 0.000 0.983 137 N HN 0.884 nan 8.380 nan 0.000 0.429 138 E N 1.091 121.288 120.200 -0.005 0.000 2.051 138 E HA -0.163 4.187 4.350 0.000 0.000 0.192 138 E C 1.872 178.454 176.600 -0.030 0.000 0.991 138 E CA 0.904 57.300 56.400 -0.007 0.000 0.799 138 E CB 0.046 29.746 29.700 -0.000 0.000 0.748 138 E HN 0.339 nan 8.360 nan 0.000 0.449 139 I N 0.828 121.357 120.570 -0.068 0.000 2.179 139 I HA -0.278 3.893 4.170 0.000 0.000 0.242 139 I C 2.473 178.518 176.117 -0.120 0.000 1.088 139 I CA 1.197 62.395 61.300 -0.171 0.000 1.357 139 I CB -0.206 37.629 38.000 -0.276 0.000 1.051 139 I HN 0.068 nan 8.210 nan 0.000 0.409 140 K N 0.767 121.129 120.400 -0.063 0.000 2.057 140 K HA -0.233 4.087 4.320 0.000 0.000 0.207 140 K C 2.151 178.801 176.600 0.082 0.000 1.049 140 K CA 1.297 57.587 56.287 0.005 0.000 0.931 140 K CB -0.196 32.306 32.500 0.004 0.000 0.714 140 K HN 0.224 nan 8.250 nan 0.000 0.440 141 K N 1.609 122.036 120.400 0.045 0.000 2.026 141 K HA -0.198 4.122 4.320 0.000 0.000 0.208 141 K C 2.266 178.903 176.600 0.061 0.000 1.048 141 K CA 1.358 57.677 56.287 0.053 0.000 0.929 141 K CB -0.031 32.487 32.500 0.030 0.000 0.713 141 K HN -0.030 nan 8.250 nan 0.000 0.439 142 R N -0.382 120.145 120.500 0.045 0.000 2.081 142 R HA -0.162 4.178 4.340 0.000 0.000 0.235 142 R C 2.247 178.595 176.300 0.081 0.000 1.131 142 R CA 1.695 57.821 56.100 0.043 0.000 0.960 142 R CB -0.425 29.885 30.300 0.016 0.000 0.856 142 R HN 0.301 nan 8.270 nan 0.000 0.436 143 F N 1.731 121.646 119.950 -0.057 0.000 2.102 143 F HA -0.167 4.360 4.527 0.000 0.000 0.298 143 F C 1.840 177.656 175.800 0.027 0.000 1.105 143 F CA 1.955 59.932 58.000 -0.039 0.000 1.239 143 F CB -0.102 38.843 39.000 -0.091 0.000 0.991 143 F HN 0.091 nan 8.300 nan 0.000 0.474 144 E N -0.024 120.256 120.200 0.133 0.000 2.072 144 E HA -0.208 4.143 4.350 0.000 0.000 0.191 144 E C 2.115 178.751 176.600 0.061 0.000 0.985 144 E CA 1.591 58.032 56.400 0.068 0.000 0.801 144 E CB -0.218 29.563 29.700 0.134 0.000 0.750 144 E HN 0.578 nan 8.360 nan 0.000 0.452 145 E N 0.678 120.906 120.200 0.047 0.000 2.106 145 E HA -0.174 4.176 4.350 0.000 0.000 0.192 145 E C 1.592 178.198 176.600 0.010 0.000 0.984 145 E CA 0.887 57.306 56.400 0.032 0.000 0.806 145 E CB 0.009 29.723 29.700 0.024 0.000 0.750 145 E HN 0.232 nan 8.360 nan 0.000 0.458 146 D N 0.379 120.772 120.400 -0.011 0.000 2.144 146 D HA -0.148 4.492 4.640 0.000 0.000 0.199 146 D C 1.635 177.928 176.300 -0.012 0.000 0.984 146 D CA 0.730 54.715 54.000 -0.026 0.000 0.834 146 D CB -0.231 40.543 40.800 -0.042 0.000 0.955 146 D HN 0.092 nan 8.370 nan 0.000 0.465 147 F N 1.123 120.949 119.950 -0.206 0.000 2.084 147 F HA -0.087 4.440 4.527 0.000 0.000 0.296 147 F C 2.367 178.199 175.800 0.054 0.000 1.111 147 F CA 1.234 59.146 58.000 -0.147 0.000 1.224 147 F CB -0.316 38.490 39.000 -0.324 0.000 0.991 147 F HN -0.185 nan 8.300 nan 0.000 0.471 148 M N 0.193 119.794 119.600 0.001 0.000 2.213 148 M HA -0.212 4.268 4.480 0.000 0.000 0.263 148 M C 1.502 177.730 176.300 -0.120 0.000 1.062 148 M CA 1.197 56.455 55.300 -0.070 0.000 1.105 148 M CB -0.591 32.030 32.600 0.035 0.000 1.385 148 M HN 0.123 nan 8.290 nan 0.000 0.417 149 N N 0.506 119.156 118.700 -0.083 0.000 2.453 149 N HA -0.080 4.660 4.740 0.000 0.000 0.183 149 N C 1.202 176.631 175.510 -0.135 0.000 1.041 149 N CA 0.926 53.923 53.050 -0.089 0.000 0.900 149 N CB -0.199 38.256 38.487 -0.053 0.000 0.961 149 N HN 0.396 nan 8.380 nan 0.000 0.443 150 R N -0.507 119.888 120.500 -0.175 0.000 2.310 150 R HA 0.151 4.491 4.340 0.000 0.000 0.202 150 R C 0.633 176.634 176.300 -0.498 0.000 0.933 150 R CA 0.410 56.374 56.100 -0.228 0.000 1.054 150 R CB 0.371 30.623 30.300 -0.081 0.000 0.985 150 R HN 0.152 nan 8.270 nan 0.000 0.489 151 G N 0.173 108.668 108.800 -0.509 0.000 2.151 151 G HA2 -0.216 3.744 3.960 0.000 0.000 0.156 151 G HA3 -0.216 3.744 3.960 0.000 0.000 0.156 151 G C -0.234 174.179 174.900 -0.812 0.000 1.017 151 G CA -0.722 44.014 45.100 -0.606 0.000 0.686 151 G HN 0.159 nan 8.290 nan 0.000 0.503 152 F N 0.645 120.377 119.950 -0.363 0.000 2.538 152 F HA 0.704 5.231 4.527 0.000 0.000 0.325 152 F C 1.083 176.773 175.800 -0.184 0.000 1.066 152 F CA -1.278 56.501 58.000 -0.368 0.000 0.946 152 F CB 1.252 39.722 39.000 -0.883 0.000 1.199 152 F HN 0.211 nan 8.300 nan 0.000 0.473 153 R N 1.306 121.902 120.500 0.159 0.000 2.531 153 R HA 0.391 4.731 4.340 0.000 0.000 0.273 153 R C 0.892 177.309 176.300 0.194 0.000 1.070 153 R CA -0.742 55.435 56.100 0.129 0.000 1.112 153 R CB 0.947 31.309 30.300 0.104 0.000 1.049 153 R HN 0.804 nan 8.270 nan 0.000 0.508 154 R N 0.890 121.473 120.500 0.138 0.000 2.127 154 R HA -0.148 4.193 4.340 0.000 0.000 0.238 154 R C 1.189 177.564 176.300 0.125 0.000 1.134 154 R CA 1.852 58.035 56.100 0.138 0.000 0.975 154 R CB 0.073 30.426 30.300 0.089 0.000 0.865 154 R HN 0.799 nan 8.270 nan 0.000 0.447 155 E N -0.177 120.088 120.200 0.107 0.000 2.409 155 E HA -0.150 4.200 4.350 0.000 0.000 0.198 155 E C 0.505 177.156 176.600 0.086 0.000 1.024 155 E CA 0.794 57.244 56.400 0.082 0.000 0.861 155 E CB -0.299 29.441 29.700 0.067 0.000 0.788 155 E HN 0.351 nan 8.360 nan 0.000 0.521 156 N N 0.392 119.179 118.700 0.144 0.000 2.383 156 N HA 0.184 4.925 4.740 0.000 0.000 0.192 156 N C -0.269 175.232 175.510 -0.016 0.000 1.141 156 N CA 0.163 53.288 53.050 0.125 0.000 0.851 156 N CB 0.331 38.987 38.487 0.280 0.000 0.976 156 N HN 0.179 nan 8.380 nan 0.000 0.465 157 I N 0.952 121.519 120.570 -0.004 0.000 2.378 157 I HA 0.287 4.457 4.170 0.000 0.000 0.291 157 I C -0.676 175.425 176.117 -0.026 0.000 0.992 157 I CA -0.614 60.629 61.300 -0.095 0.000 1.154 157 I CB 1.687 39.679 38.000 -0.014 0.000 1.315 157 I HN -0.265 nan 8.210 nan 0.000 0.448 158 L N 5.581 126.783 121.223 -0.035 0.000 2.345 158 L HA 0.361 4.701 4.340 0.000 0.000 0.274 158 L C -0.576 176.307 176.870 0.023 0.000 0.999 158 L CA -0.558 54.283 54.840 0.002 0.000 0.849 158 L CB 1.449 43.505 42.059 -0.004 0.000 1.220 158 L HN 0.529 nan 8.230 nan 0.000 0.422 159 D N 4.617 125.039 120.400 0.037 0.000 2.365 159 D HA 0.155 4.795 4.640 0.000 0.000 0.237 159 D C 0.875 177.208 176.300 0.055 0.000 1.190 159 D CA -0.289 53.737 54.000 0.043 0.000 0.867 159 D CB 1.185 42.010 40.800 0.042 0.000 1.050 159 D HN 0.574 nan 8.370 nan 0.000 0.491 160 I N 1.150 121.761 120.570 0.068 0.000 3.812 160 I HA 0.034 4.204 4.170 0.000 0.000 0.320 160 I C 1.507 177.720 176.117 0.159 0.000 1.276 160 I CA -0.211 61.153 61.300 0.107 0.000 1.164 160 I CB -0.052 37.993 38.000 0.075 0.000 1.009 160 I HN 0.148 nan 8.210 nan 0.000 0.431 161 S N 0.777 116.542 115.700 0.109 0.000 2.447 161 S HA -0.146 4.324 4.470 0.000 0.000 0.233 161 S C 1.564 176.193 174.600 0.049 0.000 1.006 161 S CA 1.124 59.378 58.200 0.091 0.000 0.957 161 S CB -0.311 62.919 63.200 0.049 0.000 0.773 161 S HN 0.564 nan 8.310 nan 0.000 0.507 162 E N 0.564 120.793 120.200 0.048 0.000 2.451 162 E HA 0.358 4.708 4.350 0.000 0.000 0.194 162 E C -0.911 175.703 176.600 0.023 0.000 1.027 162 E CA -0.207 56.206 56.400 0.023 0.000 0.914 162 E CB 0.614 30.327 29.700 0.021 0.000 1.054 162 E HN 0.393 nan 8.360 nan 0.000 0.461 163 V N 0.679 120.622 119.914 0.049 0.000 2.735 163 V HA 0.231 4.351 4.120 0.000 0.000 0.310 163 V C -0.551 175.523 176.094 -0.034 0.000 1.061 163 V CA -1.200 61.127 62.300 0.044 0.000 0.913 163 V CB 1.998 33.884 31.823 0.105 0.000 1.005 163 V HN 0.012 nan 8.190 nan 0.000 0.428 164 D N 2.939 123.292 120.400 -0.078 0.000 2.435 164 D HA 0.341 4.981 4.640 0.000 0.000 0.230 164 D C -0.056 176.130 176.300 -0.188 0.000 1.215 164 D CA 0.119 54.015 54.000 -0.173 0.000 0.947 164 D CB -0.055 40.680 40.800 -0.109 0.000 1.048 164 D HN 0.813 nan 8.370 nan 0.000 0.512 165 H N 0.375 119.278 119.070 -0.278 0.000 2.824 165 H HA 0.569 5.125 4.556 0.000 0.000 0.345 165 H C 0.134 175.161 175.328 -0.502 0.000 1.252 165 H CA -1.069 54.678 56.048 -0.502 0.000 1.246 165 H CB -0.124 29.038 29.762 -1.000 0.000 1.908 165 H HN 0.195 nan 8.280 nan 0.000 0.601 166 c N 0.000 118.378 118.600 -0.370 0.000 2.653 166 c HA 0.000 4.570 4.570 0.000 0.000 0.325 166 c CA 0.000 56.233 56.329 -0.160 0.000 1.963 166 c CB 0.000 42.536 42.510 0.044 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568