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 2xjz_1_B DATA FIRST_RESID 23 DATA SEQUENCE CGGCQQNIGD RYFLKAIDQY WHEDCLSCDL CGCRLXXXXR RLYYKLGRKL DATA SEQUENCE CRRDYLRLFG QDGLCASCDK RIRAYEMTMR VKDKVYHLEC FKCAACQKHF DATA SEQUENCE CVGDRYLLIN SDIVCEQDIY EWTKIN 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 23 C HA 0.000 nan 4.460 nan 0.000 0.325 23 C C 0.000 174.825 174.990 -0.274 0.000 1.270 23 C CA 0.000 58.919 59.018 -0.165 0.000 1.963 23 C CB 0.000 27.758 27.740 0.030 0.000 2.134 24 G N 1.582 109.976 108.800 -0.676 0.000 2.551 24 G HA2 0.300 4.260 3.960 0.000 0.000 0.216 24 G HA3 0.300 4.260 3.960 0.000 0.000 0.216 24 G C 1.225 175.913 174.900 -0.352 0.000 1.137 24 G CA 1.341 45.942 45.100 -0.832 0.000 0.798 24 G HN 1.421 nan 8.290 nan 0.000 0.536 25 G N 0.281 109.058 108.800 -0.039 0.000 2.524 25 G HA2 -0.092 3.868 3.960 0.000 0.000 0.210 25 G HA3 -0.092 3.868 3.960 0.000 0.000 0.210 25 G C 1.852 176.854 174.900 0.171 0.000 1.187 25 G CA 1.388 46.675 45.100 0.310 0.000 0.825 25 G HN 0.678 nan 8.290 nan 0.000 0.558 26 C N -0.456 118.933 119.300 0.148 0.000 2.799 26 C HA 0.327 4.787 4.460 0.000 0.000 0.267 26 C C 1.153 176.179 174.990 0.059 0.000 1.257 26 C CA 0.307 59.381 59.018 0.093 0.000 1.702 26 C CB -0.123 27.658 27.740 0.067 0.000 1.934 26 C HN 0.527 nan 8.230 nan 0.000 0.594 27 Q N 0.333 120.158 119.800 0.041 0.000 2.480 27 Q HA -0.232 4.108 4.340 0.000 0.000 0.265 27 Q C -0.553 175.459 176.000 0.019 0.000 1.072 27 Q CA 1.520 57.327 55.803 0.007 0.000 1.018 27 Q CB -2.377 26.361 28.738 0.001 0.000 1.433 27 Q HN 0.896 nan 8.270 nan 0.000 0.513 28 Q N 0.248 120.085 119.800 0.062 0.000 2.377 28 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 28 Q C -0.301 175.756 176.000 0.096 0.000 1.077 28 Q CA -1.120 54.723 55.803 0.068 0.000 0.820 28 Q CB 1.144 29.920 28.738 0.063 0.000 1.347 28 Q HN 0.063 nan 8.270 nan 0.000 0.444 29 N N 1.462 120.182 118.700 0.033 0.000 2.359 29 N HA 0.017 4.757 4.740 0.000 0.000 0.261 29 N C -0.751 174.771 175.510 0.020 0.000 1.267 29 N CA 0.518 53.555 53.050 -0.022 0.000 0.864 29 N CB 0.185 38.645 38.487 -0.044 0.000 1.063 29 N HN 0.368 nan 8.380 nan 0.000 0.474 30 I N 1.163 121.634 120.570 -0.165 0.000 2.379 30 I HA 0.162 4.332 4.170 0.000 0.000 0.290 30 I C 1.680 177.703 176.117 -0.157 0.000 1.063 30 I CA 0.110 61.247 61.300 -0.272 0.000 1.351 30 I CB 1.010 38.630 38.000 -0.633 0.000 1.410 30 I HN 0.630 nan 8.210 nan 0.000 0.505 31 G N 4.372 113.174 108.800 0.004 0.000 2.490 31 G HA2 -0.020 3.940 3.960 0.000 0.000 0.211 31 G HA3 -0.020 3.940 3.960 0.000 0.000 0.211 31 G C 0.388 175.290 174.900 0.004 0.000 1.159 31 G CA -0.213 44.884 45.100 -0.006 0.000 0.819 31 G HN 0.577 nan 8.290 nan 0.000 0.539 32 D N 1.023 121.470 120.400 0.077 0.000 2.583 32 D HA 0.003 4.643 4.640 0.000 0.000 0.232 32 D C 1.012 177.367 176.300 0.091 0.000 1.128 32 D CA 0.000 54.076 54.000 0.126 0.000 0.859 32 D CB 0.830 41.760 40.800 0.216 0.000 1.169 32 D HN 0.018 nan 8.370 nan 0.000 0.481 33 R N 1.718 122.242 120.500 0.041 0.000 2.341 33 R HA -0.103 4.237 4.340 0.000 0.000 0.213 33 R C -0.142 175.921 176.300 -0.395 0.000 1.082 33 R CA 0.730 56.720 56.100 -0.184 0.000 1.017 33 R CB -0.165 29.962 30.300 -0.289 0.000 0.860 33 R HN 0.525 nan 8.270 nan 0.000 0.473 34 Y N -0.129 120.277 120.300 0.177 0.000 2.346 34 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 34 Y C -0.142 175.905 175.900 0.246 0.000 0.985 34 Y CA -1.471 56.725 58.100 0.160 0.000 1.112 34 Y CB 1.248 39.756 38.460 0.081 0.000 1.170 34 Y HN -0.104 nan 8.280 nan 0.000 0.447 35 F N 0.658 120.693 119.950 0.141 0.000 2.692 35 F HA 0.947 5.474 4.527 0.000 0.000 0.320 35 F C -2.102 173.786 175.800 0.146 0.000 1.123 35 F CA -1.660 56.407 58.000 0.112 0.000 0.961 35 F CB 1.333 40.344 39.000 0.019 0.000 1.383 35 F HN 0.188 nan 8.300 nan 0.000 0.483 36 L N 1.490 122.847 121.223 0.223 0.000 2.319 36 L HA 0.607 4.947 4.340 0.000 0.000 0.267 36 L C -0.836 176.222 176.870 0.313 0.000 1.011 36 L CA -0.973 53.953 54.840 0.145 0.000 0.818 36 L CB 2.083 44.243 42.059 0.170 0.000 1.316 36 L HN 0.700 nan 8.230 nan 0.000 0.432 37 K N 1.582 122.092 120.400 0.185 0.000 2.502 37 K HA 0.829 5.149 4.320 0.000 0.000 0.254 37 K C -1.710 174.963 176.600 0.122 0.000 0.947 37 K CA -0.341 56.046 56.287 0.166 0.000 0.834 37 K CB 1.812 34.345 32.500 0.055 0.000 1.112 37 K HN 0.765 nan 8.250 nan 0.000 0.427 38 A N 4.249 127.222 122.820 0.254 0.000 2.520 38 A HA 0.481 4.801 4.320 0.000 0.000 0.298 38 A C 0.016 177.712 177.584 0.187 0.000 1.051 38 A CA -0.651 51.453 52.037 0.113 0.000 0.690 38 A CB 0.631 19.577 19.000 -0.091 0.000 1.281 38 A HN 0.774 nan 8.150 nan 0.000 0.402 39 I N 0.798 121.348 120.570 -0.034 0.000 6.395 39 I HA -0.265 3.905 4.170 0.000 0.000 0.126 39 I C -0.151 175.912 176.117 -0.090 0.000 1.812 39 I CA 1.326 62.547 61.300 -0.132 0.000 2.112 39 I CB -2.699 35.148 38.000 -0.255 0.000 3.457 39 I HN 0.940 nan 8.210 nan 0.000 0.192 40 D N 0.064 120.393 120.400 -0.118 0.000 2.772 40 D HA -0.207 4.433 4.640 0.000 0.000 0.233 40 D C 0.484 176.625 176.300 -0.265 0.000 1.143 40 D CA 1.184 55.072 54.000 -0.186 0.000 0.700 40 D CB -0.404 40.317 40.800 -0.133 0.000 1.076 40 D HN 0.739 nan 8.370 nan 0.000 0.430 41 Q N -0.915 118.709 119.800 -0.293 0.000 2.421 41 Q HA 0.488 4.828 4.340 0.000 0.000 0.280 41 Q C -1.071 174.554 176.000 -0.624 0.000 1.085 41 Q CA -0.737 54.790 55.803 -0.460 0.000 0.807 41 Q CB 1.892 30.390 28.738 -0.401 0.000 1.405 41 Q HN 0.112 nan 8.270 nan 0.000 0.419 42 Y N 0.015 120.078 120.300 -0.395 0.000 2.342 42 Y HA 0.516 5.066 4.550 0.000 0.000 0.334 42 Y C -0.702 174.908 175.900 -0.484 0.000 1.067 42 Y CA -0.435 57.551 58.100 -0.190 0.000 1.128 42 Y CB 1.075 39.518 38.460 -0.029 0.000 1.200 42 Y HN 0.471 nan 8.280 nan 0.000 0.464 43 W N 0.009 121.455 121.300 0.244 0.000 3.031 43 W HA 0.513 5.173 4.660 0.000 0.000 0.337 43 W C -0.834 175.762 176.519 0.128 0.000 1.187 43 W CA -0.945 56.491 57.345 0.152 0.000 1.166 43 W CB 0.616 30.155 29.460 0.132 0.000 1.437 43 W HN 0.452 nan 8.180 nan 0.000 0.551 44 H N 0.222 119.524 119.070 0.386 0.000 2.544 44 H HA 0.133 4.689 4.556 -0.000 0.000 0.365 44 H C 0.934 176.417 175.328 0.257 0.000 1.268 44 H CA -0.011 56.203 56.048 0.276 0.000 1.400 44 H CB 1.113 30.988 29.762 0.188 0.000 1.538 44 H HN 0.512 nan 8.280 nan 0.000 0.597 45 E N 0.237 120.635 120.200 0.331 0.000 2.204 45 E HA -0.149 4.201 4.350 0.000 0.000 0.195 45 E C 0.274 176.971 176.600 0.161 0.000 0.990 45 E CA 1.334 57.859 56.400 0.207 0.000 0.821 45 E CB 0.180 29.980 29.700 0.166 0.000 0.750 45 E HN 0.564 nan 8.360 nan 0.000 0.477 46 D N -0.843 119.667 120.400 0.183 0.000 2.398 46 D HA 0.063 4.703 4.640 0.000 0.000 0.210 46 D C 1.049 177.436 176.300 0.144 0.000 1.094 46 D CA 0.065 54.138 54.000 0.123 0.000 0.839 46 D CB 0.265 41.113 40.800 0.081 0.000 0.963 46 D HN 0.191 nan 8.370 nan 0.000 0.506 47 C N 0.567 120.017 119.300 0.250 0.000 2.563 47 C HA 0.168 4.628 4.460 0.000 0.000 0.268 47 C C 1.057 176.225 174.990 0.297 0.000 1.365 47 C CA -0.365 58.849 59.018 0.327 0.000 1.754 47 C CB -0.480 27.560 27.740 0.500 0.000 1.932 47 C HN 0.172 nan 8.230 nan 0.000 0.536 48 L N 2.995 124.282 121.223 0.107 0.000 2.358 48 L HA 0.321 4.662 4.340 0.000 0.000 0.274 48 L C 0.409 177.175 176.870 -0.172 0.000 1.136 48 L CA 0.377 55.049 54.840 -0.281 0.000 0.970 48 L CB -0.453 41.337 42.059 -0.449 0.000 1.314 48 L HN 0.243 nan 8.230 nan 0.000 0.427 49 S N 2.260 117.889 115.700 -0.118 0.000 2.568 49 S HA 0.422 4.892 4.470 0.000 0.000 0.302 49 S C -0.081 174.486 174.600 -0.055 0.000 1.082 49 S CA -0.909 57.260 58.200 -0.051 0.000 1.009 49 S CB 1.243 64.448 63.200 0.009 0.000 1.069 49 S HN 0.593 nan 8.310 nan 0.000 0.500 50 C N 2.580 121.866 119.300 -0.023 0.000 2.648 50 C HA 0.229 4.689 4.460 0.000 0.000 0.415 50 C C 1.308 176.306 174.990 0.013 0.000 1.366 50 C CA -0.023 58.994 59.018 -0.001 0.000 1.756 50 C CB -1.363 26.384 27.740 0.012 0.000 2.549 50 C HN 0.926 nan 8.230 nan 0.000 0.597 51 D N 3.160 123.574 120.400 0.024 0.000 2.263 51 D HA -0.109 4.531 4.640 0.000 0.000 0.208 51 D C 1.745 178.063 176.300 0.029 0.000 0.971 51 D CA 1.344 55.366 54.000 0.036 0.000 0.867 51 D CB 0.081 40.908 40.800 0.045 0.000 0.929 51 D HN 0.720 nan 8.370 nan 0.000 0.492 52 L N -0.185 121.052 121.223 0.023 0.000 2.253 52 L HA -0.013 4.327 4.340 0.000 0.000 0.205 52 L C 2.248 179.121 176.870 0.004 0.000 1.078 52 L CA 0.727 55.574 54.840 0.011 0.000 0.805 52 L CB 0.322 42.383 42.059 0.004 0.000 0.963 52 L HN 0.215 nan 8.230 nan 0.000 0.459 53 C N -3.743 115.559 119.300 0.004 0.000 3.449 53 C HA 0.579 5.039 4.460 0.000 0.000 0.404 53 C C 1.602 176.597 174.990 0.008 0.000 1.383 53 C CA 0.077 59.096 59.018 0.001 0.000 1.936 53 C CB 0.265 28.001 27.740 -0.007 0.000 2.738 53 C HN 0.602 nan 8.230 nan 0.000 0.663 54 G N 1.251 110.058 108.800 0.012 0.000 2.141 54 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 54 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 54 G C 0.138 175.045 174.900 0.013 0.000 0.982 54 G CA 0.441 45.550 45.100 0.016 0.000 0.662 54 G HN 1.596 nan 8.290 nan 0.000 0.527 55 C N -0.115 119.190 119.300 0.009 0.000 2.604 55 C HA 0.780 5.240 4.460 0.000 0.000 0.396 55 C C 1.084 176.076 174.990 0.003 0.000 1.282 55 C CA -1.379 57.644 59.018 0.009 0.000 2.292 55 C CB 0.295 28.041 27.740 0.011 0.000 2.633 55 C HN 0.515 nan 8.230 nan 0.000 0.620 56 R N 2.370 122.873 120.500 0.005 0.000 2.296 56 R HA 0.471 4.811 4.340 0.000 0.000 0.323 56 R C -0.082 176.211 176.300 -0.013 0.000 1.067 56 R CA 0.005 56.103 56.100 -0.002 0.000 0.946 56 R CB 0.243 30.550 30.300 0.011 0.000 0.991 56 R HN 0.683 nan 8.270 nan 0.000 0.448 63 R N 1.688 122.155 120.500 -0.055 0.000 2.421 63 R HA 0.233 4.573 4.340 0.000 0.000 0.305 63 R C -0.445 175.771 176.300 -0.141 0.000 1.039 63 R CA 0.102 56.132 56.100 -0.118 0.000 1.003 63 R CB 0.389 30.689 30.300 0.000 0.000 0.959 63 R HN 0.327 nan 8.270 nan 0.000 0.427 64 L N 4.355 125.402 121.223 -0.294 0.000 2.349 64 L HA 0.420 4.760 4.340 0.000 0.000 0.278 64 L C -1.409 175.210 176.870 -0.418 0.000 0.996 64 L CA -0.874 53.825 54.840 -0.233 0.000 0.825 64 L CB 0.906 42.847 42.059 -0.196 0.000 1.243 64 L HN 0.550 nan 8.230 nan 0.000 0.412 65 Y N 3.822 124.043 120.300 -0.131 0.000 2.360 65 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 65 Y C -0.911 174.956 175.900 -0.056 0.000 1.039 65 Y CA -0.254 57.706 58.100 -0.234 0.000 1.109 65 Y CB 1.627 39.768 38.460 -0.531 0.000 1.201 65 Y HN 0.435 nan 8.280 nan 0.000 0.458 66 Y N 3.828 124.089 120.300 -0.064 0.000 2.376 66 Y HA 0.538 5.088 4.550 0.000 0.000 0.326 66 Y C -1.051 174.822 175.900 -0.044 0.000 0.970 66 Y CA -1.011 57.067 58.100 -0.037 0.000 1.248 66 Y CB 0.698 39.122 38.460 -0.060 0.000 1.117 66 Y HN 0.597 nan 8.280 nan 0.000 0.476 67 K N 5.178 125.356 120.400 -0.370 0.000 2.464 67 K HA 0.535 4.855 4.320 0.000 0.000 0.253 67 K C -0.388 175.962 176.600 -0.416 0.000 0.933 67 K CA -0.599 55.432 56.287 -0.426 0.000 0.801 67 K CB 1.082 33.184 32.500 -0.663 0.000 1.271 67 K HN 0.722 nan 8.250 nan 0.000 0.430 68 L N 3.033 124.065 121.223 -0.319 0.000 3.839 68 L HA -0.316 4.024 4.340 0.000 0.000 0.416 68 L C 0.806 177.551 176.870 -0.208 0.000 1.195 68 L CA 0.866 55.606 54.840 -0.167 0.000 0.946 68 L CB -1.866 40.188 42.059 -0.009 0.000 1.891 68 L HN 1.160 nan 8.230 nan 0.000 0.963 69 G N -1.252 107.283 108.800 -0.441 0.000 2.162 69 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 69 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 69 G C 0.248 174.926 174.900 -0.370 0.000 0.976 69 G CA 0.452 45.315 45.100 -0.395 0.000 0.655 69 G HN 0.300 nan 8.290 nan 0.000 0.533 70 R N 0.388 120.627 120.500 -0.436 0.000 2.460 70 R HA 0.482 4.822 4.340 0.000 0.000 0.303 70 R C 0.186 176.411 176.300 -0.125 0.000 0.968 70 R CA -0.772 55.232 56.100 -0.160 0.000 0.889 70 R CB 0.926 31.204 30.300 -0.036 0.000 1.123 70 R HN 0.392 nan 8.270 nan 0.000 0.455 71 K N 3.574 124.007 120.400 0.054 0.000 2.312 71 K HA 0.419 4.739 4.320 0.000 0.000 0.287 71 K C -0.096 176.538 176.600 0.058 0.000 1.062 71 K CA -0.104 56.237 56.287 0.090 0.000 0.934 71 K CB 0.669 33.164 32.500 -0.008 0.000 1.027 71 K HN 0.309 nan 8.250 nan 0.000 0.478 72 L N 2.300 123.583 121.223 0.101 0.000 2.371 72 L HA 0.467 4.807 4.340 0.000 0.000 0.262 72 L C 0.182 177.152 176.870 0.167 0.000 1.006 72 L CA -1.323 53.597 54.840 0.134 0.000 0.818 72 L CB 1.793 43.981 42.059 0.215 0.000 1.354 72 L HN 0.811 nan 8.230 nan 0.000 0.415 73 C N -0.404 118.972 119.300 0.127 0.000 2.480 73 C HA 0.378 4.838 4.460 0.000 0.000 0.358 73 C C 1.903 176.989 174.990 0.160 0.000 1.309 73 C CA -0.588 58.510 59.018 0.134 0.000 2.465 73 C CB 1.090 28.860 27.740 0.050 0.000 2.379 73 C HN 1.009 nan 8.230 nan 0.000 0.642 74 R N 0.558 121.161 120.500 0.173 0.000 2.096 74 R HA -0.154 4.186 4.340 0.000 0.000 0.240 74 R C 2.658 178.850 176.300 -0.180 0.000 1.139 74 R CA 2.185 58.297 56.100 0.019 0.000 0.952 74 R CB -0.445 29.980 30.300 0.208 0.000 0.854 74 R HN 0.900 nan 8.270 nan 0.000 0.436 75 R N 0.222 120.507 120.500 -0.358 0.000 2.082 75 R HA -0.166 4.174 4.340 0.000 0.000 0.234 75 R C 1.587 177.624 176.300 -0.437 0.000 1.136 75 R CA 2.233 57.835 56.100 -0.829 0.000 0.935 75 R CB -0.321 29.530 30.300 -0.747 0.000 0.842 75 R HN 0.321 nan 8.270 nan 0.000 0.430 76 D N -0.705 119.571 120.400 -0.206 0.000 2.144 76 D HA -0.186 4.454 4.640 0.000 0.000 0.200 76 D C 1.629 177.895 176.300 -0.057 0.000 0.978 76 D CA 1.070 55.003 54.000 -0.112 0.000 0.833 76 D CB -0.278 40.498 40.800 -0.040 0.000 0.961 76 D HN 0.331 nan 8.370 nan 0.000 0.470 77 Y N 1.201 121.431 120.300 -0.118 0.000 2.089 77 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 77 Y C 2.155 178.013 175.900 -0.070 0.000 1.139 77 Y CA 1.162 59.232 58.100 -0.049 0.000 1.123 77 Y CB -0.273 38.001 38.460 -0.310 0.000 0.980 77 Y HN -0.153 nan 8.280 nan 0.000 0.493 78 L N 1.002 122.083 121.223 -0.238 0.000 2.079 78 L HA -0.193 4.147 4.340 0.000 0.000 0.210 78 L C 2.469 179.204 176.870 -0.226 0.000 1.081 78 L CA 1.590 56.294 54.840 -0.227 0.000 0.752 78 L CB -1.053 40.981 42.059 -0.042 0.000 0.896 78 L HN 0.253 nan 8.230 nan 0.000 0.433 79 R N -1.549 118.811 120.500 -0.232 0.000 2.115 79 R HA -0.128 4.212 4.340 0.000 0.000 0.230 79 R C 1.942 178.073 176.300 -0.281 0.000 1.111 79 R CA 0.985 56.962 56.100 -0.204 0.000 0.976 79 R CB -0.149 30.039 30.300 -0.188 0.000 0.870 79 R HN 0.233 nan 8.270 nan 0.000 0.445 80 L N -1.795 119.180 121.223 -0.413 0.000 2.221 80 L HA 0.077 4.417 4.340 0.000 0.000 0.202 80 L C 1.102 177.363 176.870 -1.015 0.000 1.074 80 L CA 1.591 55.992 54.840 -0.732 0.000 0.795 80 L CB 0.101 41.646 42.059 -0.857 0.000 0.960 80 L HN 0.016 nan 8.230 nan 0.000 0.458 81 F N -1.424 118.260 119.950 -0.442 0.000 2.746 81 F HA 0.433 4.960 4.527 -0.000 0.000 0.320 81 F C 1.425 176.976 175.800 -0.414 0.000 1.097 81 F CA -0.557 57.172 58.000 -0.453 0.000 1.195 81 F CB -0.664 37.971 39.000 -0.608 0.000 1.056 81 F HN -0.087 nan 8.300 nan 0.000 0.562 82 G N 0.661 109.297 108.800 -0.273 0.000 2.614 82 G HA2 0.264 4.224 3.960 0.000 0.000 0.239 82 G HA3 0.264 4.224 3.960 0.000 0.000 0.239 82 G C -0.635 174.223 174.900 -0.071 0.000 1.240 82 G CA -0.121 44.894 45.100 -0.141 0.000 0.842 82 G HN 0.154 nan 8.290 nan 0.000 0.584 83 Q N 0.426 120.211 119.800 -0.025 0.000 2.278 83 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 83 Q C -0.097 175.893 176.000 -0.017 0.000 0.928 83 Q CA -0.769 55.025 55.803 -0.016 0.000 0.932 83 Q CB 1.115 29.855 28.738 0.003 0.000 1.221 83 Q HN 0.661 nan 8.270 nan 0.000 0.434 84 D N 1.941 122.326 120.400 -0.025 0.000 2.387 84 D HA 0.596 5.236 4.640 0.000 0.000 0.251 84 D C -0.083 176.196 176.300 -0.035 0.000 1.141 84 D CA -0.519 53.465 54.000 -0.026 0.000 0.987 84 D CB 1.004 41.789 40.800 -0.024 0.000 1.116 84 D HN 0.556 nan 8.370 nan 0.000 0.491 85 G N -1.249 107.519 108.800 -0.054 0.000 2.818 85 G HA2 0.517 4.477 3.960 0.000 0.000 0.286 85 G HA3 0.517 4.477 3.960 0.000 0.000 0.286 85 G C -1.730 173.115 174.900 -0.091 0.000 1.364 85 G CA -0.833 44.222 45.100 -0.074 0.000 0.938 85 G HN 0.458 nan 8.290 nan 0.000 0.490 86 L N 0.330 121.491 121.223 -0.104 0.000 2.325 86 L HA 0.561 4.901 4.340 0.000 0.000 0.281 86 L C 0.172 176.945 176.870 -0.162 0.000 1.004 86 L CA -0.746 54.033 54.840 -0.102 0.000 0.823 86 L CB 1.324 43.344 42.059 -0.066 0.000 1.236 86 L HN 0.635 nan 8.230 nan 0.000 0.415 87 C N 4.464 123.656 119.300 -0.180 0.000 2.648 87 C HA 0.424 4.884 4.460 0.000 0.000 0.415 87 C C 1.909 176.775 174.990 -0.206 0.000 1.366 87 C CA 0.063 58.945 59.018 -0.227 0.000 1.756 87 C CB -0.311 27.348 27.740 -0.136 0.000 2.549 87 C HN 1.009 nan 8.230 nan 0.000 0.597 88 A N 4.386 126.948 122.820 -0.429 0.000 2.121 88 A HA -0.022 4.298 4.320 0.000 0.000 0.218 88 A C 2.274 179.775 177.584 -0.140 0.000 1.154 88 A CA 1.973 53.778 52.037 -0.387 0.000 0.679 88 A CB -0.334 18.233 19.000 -0.721 0.000 0.795 88 A HN 0.968 nan 8.150 nan 0.000 0.458 89 S N -1.016 114.668 115.700 -0.027 0.000 2.433 89 S HA -0.097 4.373 4.470 0.000 0.000 0.216 89 S C 1.990 176.656 174.600 0.111 0.000 1.031 89 S CA 1.150 59.444 58.200 0.157 0.000 0.931 89 S CB -0.652 62.738 63.200 0.317 0.000 0.875 89 S HN 1.047 nan 8.310 nan 0.000 0.553 90 C N 0.574 119.951 119.300 0.128 0.000 2.618 90 C HA 0.402 4.862 4.460 0.000 0.000 0.264 90 C C 1.073 176.111 174.990 0.080 0.000 1.334 90 C CA 0.477 59.561 59.018 0.110 0.000 1.731 90 C CB -0.913 26.909 27.740 0.136 0.000 1.852 90 C HN 0.662 nan 8.230 nan 0.000 0.566 91 D N 0.657 121.090 120.400 0.055 0.000 3.059 91 D HA -0.166 4.474 4.640 0.000 0.000 0.220 91 D C -0.009 176.318 176.300 0.044 0.000 1.169 91 D CA 1.204 55.221 54.000 0.029 0.000 0.902 91 D CB -1.142 39.672 40.800 0.023 0.000 1.116 91 D HN 0.737 nan 8.370 nan 0.000 0.417 92 K N 0.089 120.545 120.400 0.093 0.000 2.123 92 K HA 0.495 4.815 4.320 0.000 0.000 0.248 92 K C 0.726 177.402 176.600 0.128 0.000 0.969 92 K CA -0.803 55.554 56.287 0.117 0.000 0.882 92 K CB 1.301 33.887 32.500 0.144 0.000 1.080 92 K HN -0.019 nan 8.250 nan 0.000 0.441 93 R N 1.022 121.578 120.500 0.094 0.000 2.694 93 R HA 0.219 4.559 4.340 0.000 0.000 0.268 93 R C -0.074 176.280 176.300 0.090 0.000 1.061 93 R CA 0.088 56.217 56.100 0.049 0.000 1.133 93 R CB 0.316 30.636 30.300 0.033 0.000 1.020 93 R HN 0.462 nan 8.270 nan 0.000 0.475 94 I N 3.229 123.774 120.570 -0.042 0.000 2.405 94 I HA 0.274 4.444 4.170 0.000 0.000 0.280 94 I C 0.163 176.280 176.117 -0.001 0.000 1.027 94 I CA -0.600 60.651 61.300 -0.082 0.000 1.161 94 I CB 1.373 39.183 38.000 -0.317 0.000 1.300 94 I HN 0.397 nan 8.210 nan 0.000 0.463 95 R N 3.239 123.775 120.500 0.060 0.000 2.698 95 R HA 0.105 4.445 4.340 0.000 0.000 0.266 95 R C 1.455 177.781 176.300 0.042 0.000 1.026 95 R CA 0.262 56.389 56.100 0.045 0.000 1.102 95 R CB 0.636 30.975 30.300 0.065 0.000 0.978 95 R HN 0.811 nan 8.270 nan 0.000 0.436 96 A N 2.681 125.520 122.820 0.032 0.000 1.986 96 A HA -0.242 4.078 4.320 0.000 0.000 0.220 96 A C 1.617 179.271 177.584 0.116 0.000 1.171 96 A CA 1.498 53.561 52.037 0.043 0.000 0.640 96 A CB -0.451 18.553 19.000 0.006 0.000 0.811 96 A HN 0.826 nan 8.150 nan 0.000 0.451 97 Y N 0.513 120.800 120.300 -0.021 0.000 2.466 97 Y HA 0.251 4.801 4.550 0.000 0.000 0.272 97 Y C 0.528 176.434 175.900 0.010 0.000 1.169 97 Y CA -0.481 57.614 58.100 -0.008 0.000 1.285 97 Y CB -0.111 38.341 38.460 -0.013 0.000 1.078 97 Y HN 0.384 nan 8.280 nan 0.000 0.523 98 E N 0.841 121.050 120.200 0.014 0.000 2.373 98 E HA 0.100 4.450 4.350 0.000 0.000 0.267 98 E C -0.306 176.255 176.600 -0.064 0.000 1.032 98 E CA -0.194 56.193 56.400 -0.022 0.000 0.889 98 E CB 0.672 30.419 29.700 0.079 0.000 0.984 98 E HN 0.198 nan 8.360 nan 0.000 0.425 99 M N 2.223 121.778 119.600 -0.075 0.000 2.217 99 M HA 0.083 4.563 4.480 0.000 0.000 0.352 99 M C -0.301 175.991 176.300 -0.012 0.000 1.376 99 M CA 0.695 55.955 55.300 -0.067 0.000 1.107 99 M CB 0.564 33.122 32.600 -0.070 0.000 1.723 99 M HN 0.437 nan 8.290 nan 0.000 0.461 100 T N 3.929 118.465 114.554 -0.030 0.000 2.916 100 T HA 0.583 4.933 4.350 0.000 0.000 0.292 100 T C -0.493 174.172 174.700 -0.057 0.000 1.055 100 T CA -0.843 61.245 62.100 -0.021 0.000 1.009 100 T CB 1.718 70.564 68.868 -0.037 0.000 1.118 100 T HN 0.484 nan 8.240 nan 0.000 0.497 101 M N 2.523 122.091 119.600 -0.053 0.000 2.043 101 M HA 0.398 4.878 4.480 0.000 0.000 0.322 101 M C -0.331 175.941 176.300 -0.046 0.000 0.962 101 M CA -0.386 54.789 55.300 -0.209 0.000 0.927 101 M CB 1.110 33.344 32.600 -0.610 0.000 1.466 101 M HN 0.414 nan 8.290 nan 0.000 0.412 102 R N 1.678 122.139 120.500 -0.065 0.000 2.297 102 R HA 0.679 5.019 4.340 0.000 0.000 0.308 102 R C -0.788 175.537 176.300 0.040 0.000 1.029 102 R CA -0.399 55.709 56.100 0.014 0.000 0.929 102 R CB 1.262 31.557 30.300 -0.008 0.000 1.046 102 R HN 0.391 nan 8.270 nan 0.000 0.461 103 V N 4.591 124.590 119.914 0.141 0.000 2.509 103 V HA 0.175 4.295 4.120 0.000 0.000 0.289 103 V C 0.168 176.354 176.094 0.154 0.000 1.026 103 V CA -0.866 61.549 62.300 0.192 0.000 0.872 103 V CB 1.151 33.187 31.823 0.355 0.000 1.017 103 V HN 0.888 nan 8.190 nan 0.000 0.436 104 K N 2.275 122.732 120.400 0.095 0.000 1.699 104 K HA -0.288 4.032 4.320 0.000 0.000 0.127 104 K C 1.218 177.847 176.600 0.048 0.000 1.157 104 K CA 2.041 58.366 56.287 0.063 0.000 0.341 104 K CB -0.779 31.759 32.500 0.064 0.000 0.645 104 K HN 0.901 nan 8.250 nan 0.000 0.848 105 D N 1.946 122.370 120.400 0.041 0.000 2.234 105 D HA -0.062 4.578 4.640 0.000 0.000 0.205 105 D C 0.145 176.448 176.300 0.005 0.000 0.962 105 D CA 1.208 55.219 54.000 0.020 0.000 0.855 105 D CB -0.008 40.801 40.800 0.015 0.000 0.951 105 D HN 0.206 nan 8.370 nan 0.000 0.500 106 K N 0.712 121.126 120.400 0.022 0.000 2.202 106 K HA 0.418 4.738 4.320 0.000 0.000 0.264 106 K C -0.376 176.194 176.600 -0.050 0.000 1.010 106 K CA -0.619 55.643 56.287 -0.041 0.000 0.940 106 K CB 2.580 35.087 32.500 0.012 0.000 0.983 106 K HN -0.047 nan 8.250 nan 0.000 0.475 107 V N 2.898 122.682 119.914 -0.217 0.000 2.686 107 V HA 0.423 4.543 4.120 0.000 0.000 0.306 107 V C -1.898 173.987 176.094 -0.348 0.000 1.065 107 V CA -0.725 61.483 62.300 -0.153 0.000 0.894 107 V CB 1.296 33.052 31.823 -0.112 0.000 1.004 107 V HN 0.655 nan 8.190 nan 0.000 0.424 108 Y N 3.685 123.975 120.300 -0.017 0.000 2.462 108 Y HA 0.569 5.120 4.550 -0.000 0.000 0.346 108 Y C 0.264 176.160 175.900 -0.007 0.000 0.976 108 Y CA -0.716 57.400 58.100 0.026 0.000 1.044 108 Y CB 1.628 40.203 38.460 0.191 0.000 1.230 108 Y HN 0.701 nan 8.280 nan 0.000 0.455 109 H N 1.905 121.095 119.070 0.201 0.000 2.897 109 H HA -0.032 4.524 4.556 0.000 0.000 0.347 109 H C 0.902 176.341 175.328 0.185 0.000 1.068 109 H CA 0.023 56.154 56.048 0.137 0.000 1.426 109 H CB 0.911 30.740 29.762 0.111 0.000 1.410 109 H HN 0.680 nan 8.280 nan 0.000 0.597 110 L N 2.334 123.700 121.223 0.238 0.000 2.051 110 L HA -0.224 4.116 4.340 0.000 0.000 0.214 110 L C 1.970 178.998 176.870 0.264 0.000 1.076 110 L CA 1.844 56.796 54.840 0.186 0.000 0.758 110 L CB -0.381 41.726 42.059 0.079 0.000 0.890 110 L HN 0.670 nan 8.230 nan 0.000 0.433 111 E N -1.547 118.788 120.200 0.224 0.000 2.338 111 E HA -0.141 4.209 4.350 0.000 0.000 0.197 111 E C 2.079 178.889 176.600 0.349 0.000 1.007 111 E CA 1.037 57.590 56.400 0.254 0.000 0.849 111 E CB -0.320 29.443 29.700 0.106 0.000 0.774 111 E HN 0.614 nan 8.360 nan 0.000 0.506 112 C N -0.299 119.197 119.300 0.326 0.000 2.594 112 C HA 0.196 4.656 4.460 0.000 0.000 0.265 112 C C 0.945 176.064 174.990 0.215 0.000 1.351 112 C CA -0.632 58.558 59.018 0.287 0.000 1.744 112 C CB -1.187 26.780 27.740 0.380 0.000 1.890 112 C HN 0.285 nan 8.230 nan 0.000 0.551 113 F N 4.527 124.532 119.950 0.092 0.000 2.619 113 F HA 0.269 4.796 4.527 0.000 0.000 0.350 113 F C 0.719 176.519 175.800 0.001 0.000 1.259 113 F CA 0.032 57.980 58.000 -0.087 0.000 1.204 113 F CB -0.783 38.159 39.000 -0.096 0.000 1.556 113 F HN 0.289 nan 8.300 nan 0.000 0.650 114 K N 3.000 123.185 120.400 -0.357 0.000 2.536 114 K HA 0.444 4.764 4.320 0.000 0.000 0.269 114 K C -1.345 175.054 176.600 -0.336 0.000 0.965 114 K CA -1.077 54.935 56.287 -0.458 0.000 0.860 114 K CB 0.966 33.020 32.500 -0.745 0.000 1.423 114 K HN 0.205 nan 8.250 nan 0.000 0.438 115 C N 1.932 121.006 119.300 -0.377 0.000 2.648 115 C HA 0.332 4.792 4.460 0.000 0.000 0.415 115 C C 1.881 176.741 174.990 -0.218 0.000 1.366 115 C CA 0.400 59.270 59.018 -0.246 0.000 1.756 115 C CB -0.853 26.728 27.740 -0.265 0.000 2.549 115 C HN 0.922 nan 8.230 nan 0.000 0.597 116 A N 4.897 127.587 122.820 -0.217 0.000 1.972 116 A HA 0.090 4.410 4.320 0.000 0.000 0.219 116 A C 2.188 179.786 177.584 0.024 0.000 1.169 116 A CA 2.193 54.170 52.037 -0.100 0.000 0.635 116 A CB -0.655 18.265 19.000 -0.132 0.000 0.810 116 A HN 1.313 nan 8.150 nan 0.000 0.446 117 A N -0.454 122.362 122.820 -0.007 0.000 1.832 117 A HA -0.087 4.233 4.320 0.000 0.000 0.214 117 A C 2.333 179.932 177.584 0.025 0.000 1.242 117 A CA 1.519 53.626 52.037 0.117 0.000 0.603 117 A CB -1.327 17.768 19.000 0.160 0.000 0.902 117 A HN 1.182 nan 8.150 nan 0.000 0.455 118 C N -2.275 117.002 119.300 -0.037 0.000 2.562 118 C HA 0.264 4.724 4.460 0.000 0.000 0.266 118 C C 0.906 175.833 174.990 -0.104 0.000 1.382 118 C CA 0.451 59.432 59.018 -0.062 0.000 1.742 118 C CB -0.770 26.926 27.740 -0.073 0.000 1.812 118 C HN 0.641 nan 8.230 nan 0.000 0.559 119 Q N 0.227 119.941 119.800 -0.143 0.000 2.452 119 Q HA -0.248 4.092 4.340 0.000 0.000 0.248 119 Q C 0.237 176.062 176.000 -0.292 0.000 0.874 119 Q CA 1.909 57.597 55.803 -0.190 0.000 1.208 119 Q CB -1.841 26.834 28.738 -0.104 0.000 1.569 119 Q HN 0.965 nan 8.270 nan 0.000 0.579 120 K N 1.434 121.631 120.400 -0.339 0.000 2.350 120 K HA 0.136 4.456 4.320 0.000 0.000 0.279 120 K C -0.400 175.798 176.600 -0.670 0.000 1.027 120 K CA -0.104 55.944 56.287 -0.397 0.000 0.969 120 K CB 0.562 32.836 32.500 -0.376 0.000 0.954 120 K HN 0.085 nan 8.250 nan 0.000 0.474 121 H N 2.947 121.793 119.070 -0.373 0.000 2.482 121 H HA 0.213 4.769 4.556 0.000 0.000 0.344 121 H C -0.218 174.879 175.328 -0.385 0.000 1.151 121 H CA -0.123 55.748 56.048 -0.296 0.000 1.300 121 H CB 0.645 30.357 29.762 -0.082 0.000 1.494 121 H HN 0.422 nan 8.280 nan 0.000 0.542 122 F N -0.176 119.855 119.950 0.135 0.000 2.410 122 F HA 0.304 4.831 4.527 -0.000 0.000 0.324 122 F C 0.565 176.420 175.800 0.092 0.000 1.093 122 F CA -0.352 57.706 58.000 0.097 0.000 1.028 122 F CB 0.924 39.998 39.000 0.124 0.000 1.309 122 F HN 0.288 nan 8.300 nan 0.000 0.499 123 C N 0.658 120.131 119.300 0.288 0.000 2.614 123 C HA 0.554 5.014 4.460 0.000 0.000 0.320 123 C C -0.184 174.896 174.990 0.150 0.000 1.200 123 C CA -1.115 58.001 59.018 0.163 0.000 1.700 123 C CB 1.663 29.469 27.740 0.111 0.000 2.275 123 C HN 0.483 nan 8.230 nan 0.000 0.492 124 V N 3.004 122.970 119.914 0.087 0.000 2.644 124 V HA 0.349 4.469 4.120 0.000 0.000 0.305 124 V C 1.390 177.527 176.094 0.072 0.000 1.053 124 V CA 2.653 64.989 62.300 0.060 0.000 1.186 124 V CB 0.367 32.209 31.823 0.030 0.000 0.895 124 V HN 1.367 nan 8.190 nan 0.000 0.490 125 G N 3.914 112.759 108.800 0.075 0.000 2.217 125 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 125 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 125 G C 0.019 174.979 174.900 0.101 0.000 0.990 125 G CA 0.072 45.216 45.100 0.073 0.000 0.627 125 G HN 0.672 nan 8.290 nan 0.000 0.522 126 D N 0.699 121.190 120.400 0.150 0.000 2.368 126 D HA 0.452 5.092 4.640 0.000 0.000 0.240 126 D C 1.005 177.424 176.300 0.198 0.000 1.169 126 D CA 0.250 54.373 54.000 0.205 0.000 0.906 126 D CB 0.400 41.415 40.800 0.358 0.000 1.187 126 D HN 0.391 nan 8.370 nan 0.000 0.435 127 R N 1.266 121.873 120.500 0.179 0.000 2.445 127 R HA 0.438 4.778 4.340 0.000 0.000 0.308 127 R C -0.706 175.681 176.300 0.146 0.000 0.961 127 R CA -0.817 55.346 56.100 0.105 0.000 0.862 127 R CB 1.272 31.591 30.300 0.032 0.000 1.144 127 R HN 0.511 nan 8.270 nan 0.000 0.447 128 Y N 0.095 120.317 120.300 -0.130 0.000 2.609 128 Y HA 0.698 5.248 4.550 0.000 0.000 0.342 128 Y C -1.499 174.305 175.900 -0.159 0.000 1.058 128 Y CA -1.621 56.360 58.100 -0.199 0.000 1.055 128 Y CB 1.279 39.393 38.460 -0.576 0.000 1.292 128 Y HN 0.387 nan 8.280 nan 0.000 0.476 129 L N 2.894 123.999 121.223 -0.198 0.000 2.329 129 L HA 0.614 4.954 4.340 0.000 0.000 0.279 129 L C -1.598 175.180 176.870 -0.153 0.000 1.014 129 L CA -0.958 53.742 54.840 -0.232 0.000 0.814 129 L CB 1.726 43.706 42.059 -0.132 0.000 1.257 129 L HN 0.801 nan 8.230 nan 0.000 0.424 130 L N 6.337 127.478 121.223 -0.137 0.000 2.264 130 L HA 0.597 4.937 4.340 0.000 0.000 0.287 130 L C -1.185 175.675 176.870 -0.017 0.000 1.039 130 L CA 0.122 54.950 54.840 -0.021 0.000 0.829 130 L CB 0.580 42.676 42.059 0.060 0.000 1.211 130 L HN 0.543 nan 8.230 nan 0.000 0.427 131 I N 6.021 126.576 120.570 -0.025 0.000 2.354 131 I HA 0.516 4.686 4.170 0.000 0.000 0.286 131 I C 0.459 176.628 176.117 0.087 0.000 1.007 131 I CA -0.413 60.913 61.300 0.042 0.000 1.167 131 I CB 0.724 38.781 38.000 0.095 0.000 1.320 131 I HN 0.688 nan 8.210 nan 0.000 0.458 132 N N 3.721 122.475 118.700 0.090 0.000 1.347 132 N HA -0.288 4.452 4.740 0.000 0.000 0.148 132 N C 0.966 176.540 175.510 0.107 0.000 0.780 132 N CA 1.835 54.942 53.050 0.095 0.000 1.015 132 N CB -1.059 37.497 38.487 0.115 0.000 1.262 132 N HN 0.749 nan 8.380 nan 0.000 0.496 133 S N 0.495 116.269 115.700 0.124 0.000 2.575 133 S HA 0.246 4.716 4.470 0.000 0.000 0.237 133 S C -0.417 174.310 174.600 0.211 0.000 0.975 133 S CA -0.412 57.895 58.200 0.178 0.000 0.960 133 S CB 0.276 63.548 63.200 0.119 0.000 0.822 133 S HN 0.367 nan 8.310 nan 0.000 0.472 134 D N 2.042 122.502 120.400 0.099 0.000 2.210 134 D HA 0.340 4.980 4.640 0.000 0.000 0.249 134 D C -0.333 175.871 176.300 -0.160 0.000 1.062 134 D CA -0.283 53.702 54.000 -0.025 0.000 0.891 134 D CB 1.286 42.046 40.800 -0.066 0.000 1.186 134 D HN 0.187 nan 8.370 nan 0.000 0.432 135 I N 2.247 122.653 120.570 -0.273 0.000 2.339 135 I HA 0.233 4.403 4.170 0.000 0.000 0.290 135 I C -0.134 175.772 176.117 -0.352 0.000 0.994 135 I CA -0.678 60.411 61.300 -0.352 0.000 1.191 135 I CB 1.299 38.890 38.000 -0.682 0.000 1.343 135 I HN -0.015 nan 8.210 nan 0.000 0.458 136 V N 5.685 125.419 119.914 -0.300 0.000 2.482 136 V HA 0.248 4.368 4.120 0.000 0.000 0.295 136 V C 0.326 176.397 176.094 -0.038 0.000 1.026 136 V CA -0.915 61.194 62.300 -0.318 0.000 0.856 136 V CB 1.809 33.227 31.823 -0.674 0.000 1.001 136 V HN 0.955 nan 8.190 nan 0.000 0.424 137 C N 2.143 121.514 119.300 0.118 0.000 2.703 137 C HA 0.222 4.682 4.460 0.000 0.000 0.411 137 C C 1.909 176.968 174.990 0.116 0.000 1.290 137 C CA 0.110 59.284 59.018 0.260 0.000 2.054 137 C CB 0.064 27.922 27.740 0.196 0.000 2.732 137 C HN 1.090 nan 8.230 nan 0.000 0.650 138 E N 0.538 120.814 120.200 0.127 0.000 2.065 138 E HA -0.284 4.066 4.350 0.000 0.000 0.201 138 E C 2.215 178.859 176.600 0.072 0.000 1.016 138 E CA 2.277 58.723 56.400 0.076 0.000 0.818 138 E CB -0.180 29.564 29.700 0.074 0.000 0.749 138 E HN 0.862 nan 8.360 nan 0.000 0.453 139 Q N -0.330 119.513 119.800 0.071 0.000 2.181 139 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 139 Q C 1.176 177.229 176.000 0.089 0.000 0.980 139 Q CA 1.421 57.264 55.803 0.067 0.000 0.862 139 Q CB 0.036 28.803 28.738 0.048 0.000 0.905 139 Q HN 0.324 nan 8.270 nan 0.000 0.429 140 D N -0.257 120.191 120.400 0.080 0.000 2.339 140 D HA 0.074 4.714 4.640 0.000 0.000 0.217 140 D C 1.533 177.922 176.300 0.148 0.000 1.050 140 D CA 0.077 54.139 54.000 0.103 0.000 0.856 140 D CB 0.079 40.918 40.800 0.064 0.000 0.922 140 D HN 0.220 nan 8.370 nan 0.000 0.518 141 I N 0.145 120.791 120.570 0.128 0.000 2.264 141 I HA -0.325 3.845 4.170 0.000 0.000 0.248 141 I C 2.144 178.406 176.117 0.240 0.000 1.111 141 I CA 1.125 62.519 61.300 0.156 0.000 1.382 141 I CB -0.266 37.797 38.000 0.106 0.000 1.060 141 I HN 0.039 nan 8.210 nan 0.000 0.418 142 Y N 1.729 122.094 120.300 0.108 0.000 2.092 142 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 142 Y C 2.571 178.534 175.900 0.105 0.000 1.126 142 Y CA 1.694 59.849 58.100 0.092 0.000 1.111 142 Y CB -0.468 38.026 38.460 0.057 0.000 0.987 142 Y HN 0.071 nan 8.280 nan 0.000 0.489 143 E N -0.859 119.330 120.200 -0.018 0.000 2.086 143 E HA -0.332 4.018 4.350 0.000 0.000 0.200 143 E C 1.987 178.569 176.600 -0.029 0.000 1.012 143 E CA 1.741 58.095 56.400 -0.076 0.000 0.812 143 E CB -0.674 29.057 29.700 0.051 0.000 0.743 143 E HN 0.682 nan 8.360 nan 0.000 0.453 144 W N 1.071 122.322 121.300 -0.081 0.000 2.355 144 W HA -0.188 4.472 4.660 0.000 0.000 0.309 144 W C 2.359 178.833 176.519 -0.074 0.000 1.206 144 W CA 2.085 59.395 57.345 -0.060 0.000 1.284 144 W CB -0.402 29.043 29.460 -0.024 0.000 1.145 144 W HN -0.051 nan 8.180 nan 0.000 0.502 145 T N 0.728 115.385 114.554 0.173 0.000 2.746 145 T HA -0.234 4.116 4.350 0.000 0.000 0.267 145 T C 1.639 176.225 174.700 -0.189 0.000 1.039 145 T CA 1.902 64.012 62.100 0.018 0.000 1.142 145 T CB -0.341 68.612 68.868 0.141 0.000 0.866 145 T HN 0.128 nan 8.240 nan 0.000 0.444 146 K N 0.300 120.555 120.400 -0.241 0.000 2.127 146 K HA -0.111 4.209 4.320 0.000 0.000 0.208 146 K C 2.049 178.505 176.600 -0.241 0.000 1.047 146 K CA 1.347 57.476 56.287 -0.264 0.000 0.927 146 K CB -0.313 31.980 32.500 -0.344 0.000 0.716 146 K HN 0.351 nan 8.250 nan 0.000 0.450 147 I N 0.043 120.432 120.570 -0.301 0.000 2.260 147 I HA -0.165 4.005 4.170 0.000 0.000 0.237 147 I C 0.419 176.292 176.117 -0.407 0.000 1.075 147 I CA 0.474 61.577 61.300 -0.328 0.000 1.376 147 I CB -0.055 37.749 38.000 -0.327 0.000 1.107 147 I HN 0.244 nan 8.210 nan 0.000 0.420 148 N N 0.000 118.288 118.700 -0.686 0.000 1.763 148 N HA 0.000 4.740 4.740 0.000 0.000 0.220 148 N CA 0.000 52.617 53.050 -0.722 0.000 0.885 148 N CB 0.000 38.281 38.487 -0.343 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667