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 1sfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.455 177.584 -0.215 0.000 1.274 1 A CA 0.000 51.940 52.037 -0.163 0.000 0.836 1 A CB 0.000 18.678 19.000 -0.537 0.000 0.831 2 L N 0.586 121.651 121.223 -0.263 0.000 2.185 2 L HA 0.124 4.049 4.340 -0.691 0.000 0.198 2 L C 2.290 179.128 176.870 -0.053 0.000 1.079 2 L CA 2.794 57.690 54.840 0.093 0.000 0.780 2 L CB -0.756 41.448 42.059 0.241 0.000 0.955 2 L HN 1.160 nan 8.230 nan 0.000 0.462 3 W N 0.701 122.079 121.300 0.131 0.000 2.342 3 W HA -0.212 4.051 4.660 -0.662 0.000 0.297 3 W C 2.121 178.615 176.519 -0.041 0.000 1.213 3 W CA 1.292 58.661 57.345 0.041 0.000 1.251 3 W CB -0.976 28.517 29.460 0.056 0.000 1.136 3 W HN 0.191 nan 8.180 nan 0.000 0.526 4 Q N -0.323 118.829 119.800 -1.081 0.000 2.187 4 Q HA -0.097 3.829 4.340 -0.691 0.000 0.199 4 Q C 2.163 177.581 176.000 -0.969 0.000 0.957 4 Q CA 1.518 56.873 55.803 -0.748 0.000 0.857 4 Q CB -0.449 27.912 28.738 -0.628 0.000 0.929 4 Q HN 0.499 nan 8.270 nan 0.000 0.453 5 F N 0.080 119.292 119.950 -1.229 0.000 2.456 5 F HA 0.109 3.936 4.527 -1.166 0.000 0.298 5 F C 0.737 176.129 175.800 -0.680 0.000 1.104 5 F CA 0.519 57.792 58.000 -1.211 0.000 1.435 5 F CB 0.020 38.390 39.000 -1.049 0.000 1.078 5 F HN -0.227 nan 8.300 nan 0.000 0.546 6 R N 0.631 120.798 120.500 -0.555 0.000 3.907 6 R HA 0.152 4.077 4.340 -0.691 0.000 0.241 6 R C 1.486 177.615 176.300 -0.285 0.000 1.784 6 R CA 0.419 56.255 56.100 -0.440 0.000 1.509 6 R CB -0.483 29.657 30.300 -0.266 0.000 1.275 6 R HN 0.369 nan 8.270 nan 0.000 0.642 7 S N -0.238 115.240 115.700 -0.369 0.000 2.877 7 S HA 0.001 4.056 4.470 -0.691 0.000 0.230 7 S C 1.637 176.135 174.600 -0.170 0.000 0.999 7 S CA -0.058 58.023 58.200 -0.199 0.000 0.866 7 S CB 0.170 63.317 63.200 -0.088 0.000 0.819 7 S HN 0.402 nan 8.310 nan 0.000 0.607 8 M N 1.202 120.642 119.600 -0.266 0.000 2.346 8 M HA 0.038 4.103 4.480 -0.691 0.000 0.263 8 M C 1.502 177.650 176.300 -0.254 0.000 1.064 8 M CA 1.294 56.476 55.300 -0.196 0.000 1.083 8 M CB -0.679 31.766 32.600 -0.257 0.000 1.399 8 M HN 0.217 nan 8.290 nan 0.000 0.435 9 I N 1.045 121.371 120.570 -0.407 0.000 2.676 9 I HA -0.133 3.622 4.170 -0.691 0.000 0.259 9 I C 1.643 177.637 176.117 -0.206 0.000 1.194 9 I CA 1.276 62.340 61.300 -0.392 0.000 1.473 9 I CB -0.625 36.950 38.000 -0.707 0.000 1.096 9 I HN 0.380 nan 8.210 nan 0.000 0.443 10 K N -0.115 120.184 120.400 -0.168 0.000 2.305 10 K HA -0.037 3.868 4.320 -0.691 0.000 0.199 10 K C 2.147 178.705 176.600 -0.071 0.000 1.047 10 K CA 0.407 56.633 56.287 -0.101 0.000 0.976 10 K CB -0.458 31.991 32.500 -0.085 0.000 0.765 10 K HN 0.272 nan 8.250 nan 0.000 0.474 11 c N 0.717 119.280 118.600 -0.063 0.000 2.476 11 c HA 0.086 4.241 4.570 -0.691 0.000 0.278 11 c C 2.696 176.763 174.090 -0.039 0.000 1.274 11 c CA 1.082 57.392 56.329 -0.033 0.000 1.713 11 c CB -0.885 41.625 42.510 0.001 0.000 2.039 11 c HN 0.534 nan 8.230 nan 0.000 0.484 12 A N -0.020 122.768 122.820 -0.055 0.000 1.948 12 A HA -0.010 3.895 4.320 -0.691 0.000 0.220 12 A C 0.900 178.466 177.584 -0.030 0.000 1.177 12 A CA 1.523 53.535 52.037 -0.041 0.000 0.636 12 A CB -0.532 18.430 19.000 -0.063 0.000 0.815 12 A HN 0.636 nan 8.150 nan 0.000 0.449 13 I N -0.146 120.403 120.570 -0.036 0.000 2.428 13 I HA 0.274 4.029 4.170 -0.691 0.000 0.279 13 I C -1.826 174.256 176.117 -0.059 0.000 1.040 13 I CA -1.899 59.377 61.300 -0.041 0.000 1.171 13 I CB 2.016 40.022 38.000 0.009 0.000 1.312 13 I HN -0.028 nan 8.210 nan 0.000 0.470 14 P HA -0.181 nan 4.420 nan 0.000 0.217 14 P C 1.023 178.283 177.300 -0.067 0.000 1.162 14 P CA 1.765 64.832 63.100 -0.055 0.000 0.901 14 P CB 0.057 31.727 31.700 -0.050 0.000 0.793 15 G N -2.185 106.568 108.800 -0.078 0.000 2.564 15 G HA2 -0.167 3.378 3.960 -0.691 0.000 0.273 15 G HA3 -0.167 3.378 3.960 -0.691 0.000 0.273 15 G C 0.553 175.369 174.900 -0.140 0.000 1.242 15 G CA 0.291 45.329 45.100 -0.102 0.000 0.951 15 G HN 0.599 nan 8.290 nan 0.000 0.564 16 S N -2.164 113.415 115.700 -0.202 0.000 4.703 16 S HA 0.343 4.398 4.470 -0.691 0.000 0.171 16 S C -0.028 174.378 174.600 -0.323 0.000 1.296 16 S CA 0.738 58.749 58.200 -0.314 0.000 1.062 16 S CB -0.521 62.405 63.200 -0.456 0.000 2.076 16 S HN 1.369 nan 8.310 nan 0.000 0.699 17 H N 2.559 121.617 119.070 -0.020 0.000 2.886 17 H HA 0.243 4.380 4.556 -0.698 0.000 0.329 17 H C -1.998 173.315 175.328 -0.025 0.000 1.044 17 H CA -1.032 55.004 56.048 -0.021 0.000 1.456 17 H CB 0.075 29.831 29.762 -0.010 0.000 1.464 17 H HN 0.345 nan 8.280 nan 0.000 0.573 18 P HA -0.122 nan 4.420 nan 0.000 0.213 18 P C 1.611 178.894 177.300 -0.028 0.000 1.170 18 P CA 0.508 63.572 63.100 -0.060 0.000 0.889 18 P CB 0.591 32.166 31.700 -0.209 0.000 0.782 19 L N -1.241 119.956 121.223 -0.043 0.000 2.155 19 L HA -0.048 3.877 4.340 -0.691 0.000 0.229 19 L C 2.579 179.523 176.870 0.123 0.000 1.132 19 L CA 0.832 55.662 54.840 -0.016 0.000 2.343 19 L CB -0.966 41.062 42.059 -0.052 0.000 2.063 19 L HN -0.193 nan 8.230 nan 0.000 0.980 20 M N -0.436 119.153 119.600 -0.019 0.000 2.150 20 M HA -0.415 3.650 4.480 -0.691 0.000 0.237 20 M C 1.326 177.413 176.300 -0.354 0.000 1.007 20 M CA 2.105 57.272 55.300 -0.221 0.000 0.967 20 M CB -1.120 31.287 32.600 -0.321 0.000 1.454 20 M HN 0.453 nan 8.290 nan 0.000 0.360 21 D N -1.194 119.070 120.400 -0.228 0.000 2.393 21 D HA -0.129 4.096 4.640 -0.691 0.000 0.220 21 D C 1.110 177.029 176.300 -0.634 0.000 0.974 21 D CA 1.213 55.091 54.000 -0.203 0.000 0.931 21 D CB 0.138 40.915 40.800 -0.039 0.000 0.889 21 D HN 0.543 nan 8.370 nan 0.000 0.512 22 F N -1.909 117.799 119.950 -0.404 0.000 2.533 22 F HA 0.126 4.327 4.527 -0.543 0.000 0.313 22 F C 1.757 177.456 175.800 -0.167 0.000 0.834 22 F CA -0.410 57.295 58.000 -0.493 0.000 1.061 22 F CB -0.722 37.906 39.000 -0.619 0.000 0.915 22 F HN -0.237 nan 8.300 nan 0.000 0.693 23 N N 1.517 120.260 118.700 0.071 0.000 2.112 23 N HA -0.243 4.082 4.740 -0.691 0.000 0.200 23 N C 1.172 176.759 175.510 0.128 0.000 1.011 23 N CA 2.637 55.737 53.050 0.084 0.000 0.891 23 N CB -0.332 38.180 38.487 0.041 0.000 1.060 23 N HN 0.219 nan 8.380 nan 0.000 0.478 24 N N -1.229 117.532 118.700 0.102 0.000 2.288 24 N HA 0.046 4.372 4.740 -0.691 0.000 0.199 24 N C 0.283 175.894 175.510 0.168 0.000 1.043 24 N CA 0.547 53.660 53.050 0.105 0.000 0.947 24 N CB -0.861 37.652 38.487 0.043 0.000 1.140 24 N HN 0.310 nan 8.380 nan 0.000 0.490 25 Y N -0.377 119.888 120.300 -0.058 0.000 3.328 25 Y HA -0.347 3.801 4.550 -0.670 0.000 0.373 25 Y C 1.917 177.803 175.900 -0.024 0.000 1.065 25 Y CA 0.955 59.008 58.100 -0.079 0.000 1.265 25 Y CB -1.027 37.390 38.460 -0.071 0.000 0.958 25 Y HN 0.303 nan 8.280 nan 0.000 0.567 26 G N -0.615 108.235 108.800 0.082 0.000 2.679 26 G HA2 -0.367 3.178 3.960 -0.691 0.000 0.222 26 G HA3 -0.367 3.178 3.960 -0.691 0.000 0.222 26 G C 1.291 176.171 174.900 -0.033 0.000 1.164 26 G CA 2.199 47.330 45.100 0.052 0.000 0.769 26 G HN 0.883 nan 8.290 nan 0.000 0.610 27 c N -3.716 114.838 118.600 -0.076 0.000 3.123 27 c HA 0.428 4.584 4.570 -0.691 0.000 0.536 27 c C 0.853 174.990 174.090 0.078 0.000 1.281 27 c CA 0.428 56.676 56.329 -0.135 0.000 2.595 27 c CB -0.158 42.063 42.510 -0.483 0.000 3.423 27 c HN 0.696 nan 8.230 nan 0.000 0.496 28 Y N -1.754 118.637 120.300 0.151 0.000 3.049 28 Y HA 0.426 4.566 4.550 -0.684 0.000 0.300 28 Y C 0.184 176.172 175.900 0.147 0.000 0.984 28 Y CA -1.868 56.318 58.100 0.143 0.000 1.254 28 Y CB -1.690 36.852 38.460 0.136 0.000 1.406 28 Y HN 0.134 nan 8.280 nan 0.000 0.585 29 c N 3.750 122.628 118.600 0.464 0.000 2.409 29 c HA 0.378 4.533 4.570 -0.691 0.000 0.399 29 c C 1.961 176.110 174.090 0.098 0.000 1.505 29 c CA 2.599 59.133 56.329 0.341 0.000 1.435 29 c CB -1.193 41.506 42.510 0.316 0.000 2.462 29 c HN 1.183 nan 8.230 nan 0.000 0.619 30 G N 4.150 112.999 108.800 0.081 0.000 4.655 30 G HA2 -0.339 3.206 3.960 -0.691 0.000 0.220 30 G HA3 -0.339 3.206 3.960 -0.691 0.000 0.220 30 G C 0.435 175.368 174.900 0.056 0.000 1.403 30 G CA 0.692 45.808 45.100 0.026 0.000 0.931 30 G HN 0.954 nan 8.290 nan 0.000 0.654 31 L N 1.375 122.649 121.223 0.085 0.000 2.370 31 L HA 0.713 4.638 4.340 -0.691 0.000 0.191 31 L C 2.619 179.633 176.870 0.240 0.000 1.203 31 L CA 2.626 57.579 54.840 0.188 0.000 0.825 31 L CB -1.132 41.015 42.059 0.147 0.000 1.048 31 L HN 0.739 nan 8.230 nan 0.000 0.487 32 G N -0.205 108.712 108.800 0.195 0.000 2.813 32 G HA2 0.110 3.655 3.960 -0.691 0.000 0.208 32 G HA3 0.110 3.655 3.960 -0.691 0.000 0.208 32 G C 0.770 175.783 174.900 0.189 0.000 1.395 32 G CA 0.471 45.681 45.100 0.182 0.000 0.849 32 G HN 0.735 nan 8.290 nan 0.000 0.617 33 G N -1.141 107.803 108.800 0.240 0.000 2.447 33 G HA2 0.380 3.926 3.960 -0.691 0.000 0.269 33 G HA3 0.380 3.926 3.960 -0.691 0.000 0.269 33 G C -0.178 174.894 174.900 0.286 0.000 1.455 33 G CA 0.864 46.115 45.100 0.251 0.000 1.061 33 G HN 1.012 nan 8.290 nan 0.000 0.545 34 S N -2.987 112.922 115.700 0.348 0.000 2.537 34 S HA 0.642 4.697 4.470 -0.691 0.000 0.271 34 S C 0.097 174.901 174.600 0.339 0.000 1.148 34 S CA 0.806 59.191 58.200 0.309 0.000 0.868 34 S CB 1.135 64.421 63.200 0.142 0.000 1.115 34 S HN 2.237 nan 8.310 nan 0.000 0.461 35 G N 2.396 111.420 108.800 0.373 0.000 1.894 35 G HA2 0.159 3.705 3.960 -0.691 0.000 0.076 35 G HA3 0.159 3.705 3.960 -0.691 0.000 0.076 35 G C -0.550 174.543 174.900 0.321 0.000 0.954 35 G CA 0.294 45.547 45.100 0.256 0.000 1.214 35 G HN 1.496 nan 8.290 nan 0.000 0.409 36 T N 1.439 116.108 114.554 0.191 0.000 2.865 36 T HA 0.819 4.754 4.350 -0.691 0.000 0.294 36 T C -2.667 171.904 174.700 -0.215 0.000 1.119 36 T CA -0.810 61.370 62.100 0.133 0.000 1.007 36 T CB 3.133 72.047 68.868 0.078 0.000 1.225 36 T HN 0.593 nan 8.240 nan 0.000 0.515 37 P HA 0.430 nan 4.420 nan 0.000 0.344 37 P C 0.512 177.685 177.300 -0.212 0.000 1.321 37 P CA -0.097 62.797 63.100 -0.343 0.000 0.773 37 P CB 0.756 32.447 31.700 -0.014 0.000 1.723 38 V N -3.833 115.967 119.914 -0.189 0.000 3.279 38 V HA 0.353 4.058 4.120 -0.691 0.000 0.213 38 V C 0.496 176.463 176.094 -0.211 0.000 1.335 38 V CA 0.543 62.706 62.300 -0.229 0.000 1.317 38 V CB -0.753 30.851 31.823 -0.365 0.000 1.209 38 V HN 0.223 nan 8.190 nan 0.000 0.525 39 D N 0.069 120.331 120.400 -0.230 0.000 2.348 39 D HA 0.296 4.521 4.640 -0.691 0.000 0.249 39 D C 1.062 177.355 176.300 -0.011 0.000 1.110 39 D CA 0.211 54.128 54.000 -0.139 0.000 0.967 39 D CB 1.946 42.673 40.800 -0.121 0.000 1.139 39 D HN 0.386 nan 8.370 nan 0.000 0.466 40 E N 0.622 120.832 120.200 0.017 0.000 2.070 40 E HA -0.179 3.756 4.350 -0.691 0.000 0.197 40 E C 1.799 178.462 176.600 0.105 0.000 1.004 40 E CA 0.973 57.407 56.400 0.058 0.000 0.805 40 E CB -0.126 29.612 29.700 0.063 0.000 0.744 40 E HN 0.439 nan 8.360 nan 0.000 0.451 41 L N 0.714 121.999 121.223 0.102 0.000 2.042 41 L HA -0.245 3.681 4.340 -0.691 0.000 0.210 41 L C 1.127 178.173 176.870 0.293 0.000 1.076 41 L CA 2.378 57.316 54.840 0.164 0.000 0.749 41 L CB -0.629 41.387 42.059 -0.073 0.000 0.893 41 L HN 0.183 nan 8.230 nan 0.000 0.432 42 D N -0.869 119.676 120.400 0.242 0.000 2.264 42 D HA -0.145 4.080 4.640 -0.691 0.000 0.208 42 D C 2.173 178.655 176.300 0.304 0.000 0.966 42 D CA 0.443 54.616 54.000 0.287 0.000 0.864 42 D CB 0.141 41.039 40.800 0.162 0.000 0.933 42 D HN 0.197 nan 8.370 nan 0.000 0.499 43 R N 0.144 120.772 120.500 0.213 0.000 2.081 43 R HA -0.032 3.894 4.340 -0.691 0.000 0.235 43 R C 2.061 178.482 176.300 0.202 0.000 1.131 43 R CA 0.599 56.812 56.100 0.189 0.000 0.960 43 R CB -1.374 28.996 30.300 0.116 0.000 0.856 43 R HN 0.311 nan 8.270 nan 0.000 0.436 44 c N -0.010 118.712 118.600 0.203 0.000 2.466 44 c HA -0.016 4.139 4.570 -0.691 0.000 0.283 44 c C 2.614 176.873 174.090 0.281 0.000 1.472 44 c CA -0.142 56.270 56.329 0.137 0.000 1.765 44 c CB -1.435 41.055 42.510 -0.032 0.000 1.724 44 c HN 0.485 nan 8.230 nan 0.000 0.560 45 c N -0.281 118.586 118.600 0.446 0.000 2.551 45 c HA 0.014 4.169 4.570 -0.691 0.000 0.277 45 c C 2.619 176.834 174.090 0.207 0.000 1.349 45 c CA 0.510 57.084 56.329 0.408 0.000 1.750 45 c CB -0.889 41.897 42.510 0.459 0.000 2.058 45 c HN 0.619 nan 8.230 nan 0.000 0.518 46 E N 1.513 121.888 120.200 0.291 0.000 2.118 46 E HA -0.169 3.766 4.350 -0.691 0.000 0.195 46 E C 1.912 178.565 176.600 0.088 0.000 0.992 46 E CA 1.828 58.333 56.400 0.174 0.000 0.804 46 E CB -0.292 29.569 29.700 0.268 0.000 0.741 46 E HN 0.505 nan 8.360 nan 0.000 0.458 47 T N -0.827 113.788 114.554 0.102 0.000 3.057 47 T HA -0.007 3.928 4.350 -0.691 0.000 0.254 47 T C 0.377 175.107 174.700 0.049 0.000 1.094 47 T CA 0.105 62.239 62.100 0.056 0.000 1.088 47 T CB -0.160 68.730 68.868 0.037 0.000 0.934 47 T HN 0.226 nan 8.240 nan 0.000 0.497 48 H N 1.888 120.955 119.070 -0.005 0.000 2.855 48 H HA 0.205 5.055 4.556 0.491 0.000 0.238 48 H C -0.268 175.133 175.328 0.122 0.000 1.847 48 H CA 0.219 56.230 56.048 -0.062 0.000 1.368 48 H CB -0.074 29.617 29.762 -0.119 0.000 1.758 48 H HN 0.222 nan 8.280 nan 0.000 0.546 49 D N 0.052 120.471 120.400 0.032 0.000 1.225 49 D HA -0.155 4.071 4.640 -0.691 0.000 0.724 49 D C 1.255 177.589 176.300 0.057 0.000 0.918 49 D CA -0.194 53.855 54.000 0.081 0.000 0.721 49 D CB -0.384 40.411 40.800 -0.009 0.000 3.084 49 D HN 0.315 nan 8.370 nan 0.000 0.226 50 N N 0.741 119.463 118.700 0.037 0.000 2.333 50 N HA -0.015 4.310 4.740 -0.691 0.000 0.178 50 N C 1.882 177.417 175.510 0.042 0.000 1.018 50 N CA 1.456 54.530 53.050 0.040 0.000 0.882 50 N CB -0.168 38.342 38.487 0.038 0.000 0.984 50 N HN 0.517 nan 8.380 nan 0.000 0.434 51 c N -0.717 117.892 118.600 0.014 0.000 2.626 51 c HA 0.285 4.440 4.570 -0.691 0.000 0.266 51 c C 2.114 176.243 174.090 0.064 0.000 1.317 51 c CA -0.693 55.633 56.329 -0.004 0.000 1.716 51 c CB -1.721 40.721 42.510 -0.113 0.000 1.819 51 c HN 0.185 nan 8.230 nan 0.000 0.578 52 Y N 3.159 123.385 120.300 -0.125 0.000 2.262 52 Y HA 0.101 4.379 4.550 -0.453 0.000 0.295 52 Y C 2.782 178.658 175.900 -0.040 0.000 1.121 52 Y CA 1.628 59.605 58.100 -0.205 0.000 1.144 52 Y CB -0.635 37.540 38.460 -0.475 0.000 1.043 52 Y HN 0.335 nan 8.280 nan 0.000 0.528 53 R N 0.862 121.420 120.500 0.096 0.000 2.133 53 R HA -0.280 3.645 4.340 -0.691 0.000 0.245 53 R C 1.246 177.589 176.300 0.070 0.000 1.137 53 R CA 2.496 58.614 56.100 0.029 0.000 0.947 53 R CB -1.500 28.812 30.300 0.020 0.000 0.865 53 R HN 0.354 nan 8.270 nan 0.000 0.437 54 D N 0.233 120.734 120.400 0.169 0.000 2.392 54 D HA 0.077 4.303 4.640 -0.691 0.000 0.228 54 D C 1.736 178.017 176.300 -0.032 0.000 1.003 54 D CA 0.876 54.969 54.000 0.154 0.000 0.917 54 D CB 0.114 41.102 40.800 0.314 0.000 0.890 54 D HN 0.495 nan 8.370 nan 0.000 0.532 55 A N 1.610 124.401 122.820 -0.048 0.000 1.927 55 A HA -0.332 3.574 4.320 -0.691 0.000 0.220 55 A C 2.084 179.608 177.584 -0.100 0.000 1.185 55 A CA 2.089 54.029 52.037 -0.161 0.000 0.639 55 A CB -0.742 18.240 19.000 -0.030 0.000 0.820 55 A HN 0.474 nan 8.150 nan 0.000 0.451 56 K N -0.980 119.394 120.400 -0.044 0.000 2.127 56 K HA -0.254 3.652 4.320 -0.691 0.000 0.208 56 K C 1.531 178.108 176.600 -0.038 0.000 1.047 56 K CA 2.069 58.340 56.287 -0.027 0.000 0.927 56 K CB -0.387 32.100 32.500 -0.022 0.000 0.716 56 K HN 0.413 nan 8.250 nan 0.000 0.450 57 N N 0.363 119.031 118.700 -0.052 0.000 2.356 57 N HA 0.012 4.337 4.740 -0.691 0.000 0.178 57 N C -0.117 175.341 175.510 -0.086 0.000 1.075 57 N CA -0.359 52.660 53.050 -0.051 0.000 0.889 57 N CB -0.018 38.459 38.487 -0.017 0.000 0.999 57 N HN 0.113 nan 8.380 nan 0.000 0.464 58 L N 1.616 122.737 121.223 -0.170 0.000 2.640 58 L HA -0.138 3.787 4.340 -0.691 0.000 0.300 58 L C 1.202 177.981 176.870 -0.152 0.000 1.259 58 L CA 0.921 55.599 54.840 -0.270 0.000 0.879 58 L CB 0.254 42.032 42.059 -0.468 0.000 1.125 58 L HN 0.263 nan 8.230 nan 0.000 0.507 59 D N 1.340 121.657 120.400 -0.137 0.000 2.144 59 D HA -0.157 4.069 4.640 -0.691 0.000 0.199 59 D C 1.523 177.784 176.300 -0.065 0.000 0.984 59 D CA 1.797 55.757 54.000 -0.068 0.000 0.834 59 D CB 0.499 41.279 40.800 -0.034 0.000 0.955 59 D HN 0.721 nan 8.370 nan 0.000 0.465 60 S N -1.239 114.398 115.700 -0.105 0.000 2.483 60 S HA 0.014 4.069 4.470 -0.691 0.000 0.221 60 S C 0.697 175.252 174.600 -0.074 0.000 1.030 60 S CA -0.117 58.037 58.200 -0.077 0.000 0.925 60 S CB 0.390 63.539 63.200 -0.085 0.000 0.795 60 S HN 0.161 nan 8.310 nan 0.000 0.511 61 c N 3.311 121.846 118.600 -0.109 0.000 2.409 61 c HA 0.487 4.643 4.570 -0.691 0.000 0.297 61 c C 1.317 175.392 174.090 -0.025 0.000 1.083 61 c CA -1.036 55.259 56.329 -0.056 0.000 1.515 61 c CB 0.206 42.670 42.510 -0.077 0.000 1.869 61 c HN 0.415 nan 8.230 nan 0.000 0.413 62 K N 1.536 121.948 120.400 0.020 0.000 2.148 62 K HA -0.033 3.872 4.320 -0.691 0.000 0.204 62 K C 0.673 177.298 176.600 0.042 0.000 1.050 62 K CA 0.804 57.103 56.287 0.020 0.000 0.942 62 K CB -0.081 32.434 32.500 0.025 0.000 0.724 62 K HN 0.582 nan 8.250 nan 0.000 0.446 63 F N 2.435 122.357 119.950 -0.047 0.000 2.646 63 F HA -0.185 3.926 4.527 -0.694 0.000 0.363 63 F C 1.851 177.625 175.800 -0.042 0.000 1.143 63 F CA -0.132 57.845 58.000 -0.039 0.000 1.356 63 F CB 0.500 39.480 39.000 -0.034 0.000 1.055 63 F HN -0.168 nan 8.300 nan 0.000 0.606 64 L N 3.377 124.456 121.223 -0.240 0.000 1.970 64 L HA -0.113 3.812 4.340 -0.691 0.000 0.212 64 L C 1.170 178.054 176.870 0.024 0.000 1.071 64 L CA 1.273 56.043 54.840 -0.118 0.000 0.751 64 L CB -1.760 40.197 42.059 -0.169 0.000 0.889 64 L HN 0.424 nan 8.230 nan 0.000 0.432 65 V N 0.828 120.833 119.914 0.152 0.000 2.326 65 V HA 0.154 3.859 4.120 -0.691 0.000 0.254 65 V C 0.486 176.649 176.094 0.115 0.000 1.022 65 V CA -0.119 62.249 62.300 0.113 0.000 1.074 65 V CB 0.423 32.305 31.823 0.099 0.000 1.305 65 V HN 0.192 nan 8.190 nan 0.000 0.506 66 D N 2.052 122.494 120.400 0.071 0.000 2.137 66 D HA 0.076 4.301 4.640 -0.691 0.000 0.202 66 D C 0.223 176.523 176.300 0.001 0.000 0.970 66 D CA 0.828 54.849 54.000 0.034 0.000 0.837 66 D CB 0.082 40.890 40.800 0.013 0.000 0.981 66 D HN 0.635 nan 8.370 nan 0.000 0.475 67 N N -0.680 118.000 118.700 -0.033 0.000 4.170 67 N HA -0.100 4.226 4.740 -0.691 0.000 0.313 67 N C -2.404 173.014 175.510 -0.152 0.000 2.214 67 N CA -0.119 52.880 53.050 -0.084 0.000 2.821 67 N CB -0.496 37.952 38.487 -0.064 0.000 0.340 67 N HN 0.021 nan 8.380 nan 0.000 0.615 68 P HA -0.083 nan 4.420 nan 0.000 0.224 68 P C -0.270 176.629 177.300 -0.669 0.000 1.142 68 P CA 1.435 64.321 63.100 -0.356 0.000 0.778 68 P CB 0.028 31.567 31.700 -0.268 0.000 0.764 69 Y N -0.665 119.311 120.300 -0.540 0.000 2.555 69 Y HA 0.343 4.530 4.550 -0.605 0.000 0.326 69 Y C 1.117 176.951 175.900 -0.109 0.000 0.984 69 Y CA -0.882 56.916 58.100 -0.504 0.000 1.298 69 Y CB 0.336 38.749 38.460 -0.079 0.000 1.094 69 Y HN -0.059 nan 8.280 nan 0.000 0.500 70 T N -2.949 111.635 114.554 0.049 0.000 3.822 70 T HA -0.049 3.887 4.350 -0.691 0.000 0.318 70 T C 1.126 175.941 174.700 0.192 0.000 0.894 70 T CA -0.182 62.072 62.100 0.258 0.000 1.147 70 T CB 0.461 69.491 68.868 0.270 0.000 1.088 70 T HN 0.165 nan 8.240 nan 0.000 0.529 71 E N 2.825 123.098 120.200 0.122 0.000 2.031 71 E HA -0.007 3.928 4.350 -0.691 0.000 0.193 71 E C 1.748 178.416 176.600 0.114 0.000 0.994 71 E CA 1.822 58.293 56.400 0.119 0.000 0.800 71 E CB -0.261 29.485 29.700 0.077 0.000 0.752 71 E HN 0.746 nan 8.360 nan 0.000 0.447 72 S N -1.445 114.309 115.700 0.091 0.000 2.677 72 S HA 0.453 4.508 4.470 -0.691 0.000 0.290 72 S C -0.708 173.933 174.600 0.069 0.000 1.124 72 S CA -0.702 57.509 58.200 0.018 0.000 1.017 72 S CB 1.292 64.433 63.200 -0.098 0.000 1.215 72 S HN 0.219 nan 8.310 nan 0.000 0.524 73 Y N -1.430 118.895 120.300 0.042 0.000 2.601 73 Y HA 0.187 4.320 4.550 -0.696 0.000 0.150 73 Y C -0.223 175.776 175.900 0.166 0.000 1.830 73 Y CA 0.591 58.747 58.100 0.093 0.000 1.384 73 Y CB -0.799 37.685 38.460 0.041 0.000 2.007 73 Y HN 1.114 nan 8.280 nan 0.000 0.277 74 S N 2.773 118.607 115.700 0.223 0.000 2.855 74 S HA 0.415 4.470 4.470 -0.691 0.000 0.140 74 S C -0.786 173.888 174.600 0.123 0.000 1.025 74 S CA -0.202 58.098 58.200 0.166 0.000 1.053 74 S CB -0.568 62.665 63.200 0.056 0.000 1.695 74 S HN 0.817 nan 8.310 nan 0.000 0.502 75 Y N 0.745 121.128 120.300 0.139 0.000 3.122 75 Y HA 0.953 5.100 4.550 -0.670 0.000 0.399 75 Y C 0.613 176.564 175.900 0.084 0.000 1.220 75 Y CA -0.689 57.496 58.100 0.141 0.000 1.277 75 Y CB -0.381 38.268 38.460 0.314 0.000 1.350 75 Y HN 0.315 nan 8.280 nan 0.000 0.865 76 S N -1.934 113.661 115.700 -0.174 0.000 2.680 76 S HA 0.534 4.589 4.470 -0.691 0.000 0.276 76 S C -1.967 172.682 174.600 0.082 0.000 1.189 76 S CA -0.245 57.921 58.200 -0.056 0.000 0.909 76 S CB 0.809 64.037 63.200 0.048 0.000 1.227 76 S HN 1.255 nan 8.310 nan 0.000 0.501 77 c N 0.637 119.270 118.600 0.055 0.000 3.136 77 c HA 0.737 4.892 4.570 -0.691 0.000 0.376 77 c C -0.034 174.074 174.090 0.031 0.000 1.114 77 c CA 0.231 56.602 56.329 0.069 0.000 1.110 77 c CB 0.705 43.270 42.510 0.092 0.000 1.452 77 c HN 0.959 nan 8.230 nan 0.000 0.542 78 S N 1.736 117.452 115.700 0.026 0.000 3.986 78 S HA 0.440 4.495 4.470 -0.691 0.000 0.228 78 S C 1.270 175.875 174.600 0.007 0.000 1.044 78 S CA 0.404 58.611 58.200 0.013 0.000 1.556 78 S CB 0.470 63.677 63.200 0.012 0.000 1.056 78 S HN 0.918 nan 8.310 nan 0.000 0.715 79 N N 0.918 119.619 118.700 0.002 0.000 2.187 79 N HA -0.119 4.206 4.740 -0.691 0.000 0.194 79 N C 0.996 176.502 175.510 -0.007 0.000 1.002 79 N CA 2.113 55.161 53.050 -0.003 0.000 0.882 79 N CB -0.289 38.196 38.487 -0.004 0.000 1.003 79 N HN 0.647 nan 8.380 nan 0.000 0.443 80 T N -2.570 111.983 114.554 -0.002 0.000 4.885 80 T HA -0.012 3.923 4.350 -0.691 0.000 0.303 80 T C -1.162 173.540 174.700 0.003 0.000 0.970 80 T CA -0.342 61.754 62.100 -0.007 0.000 0.529 80 T CB -0.567 68.291 68.868 -0.018 0.000 0.849 80 T HN 0.126 nan 8.240 nan 0.000 0.594 81 E N 0.590 120.798 120.200 0.013 0.000 2.227 81 E HA 0.696 4.631 4.350 -0.691 0.000 0.268 81 E C -0.345 176.281 176.600 0.044 0.000 0.907 81 E CA -0.663 55.750 56.400 0.023 0.000 0.786 81 E CB 2.414 32.123 29.700 0.016 0.000 1.191 81 E HN 0.281 nan 8.360 nan 0.000 0.411 82 I N -0.115 120.495 120.570 0.065 0.000 4.900 82 I HA 0.318 4.073 4.170 -0.691 0.000 0.220 82 I C 0.997 177.172 176.117 0.098 0.000 0.618 82 I CA -0.145 61.223 61.300 0.114 0.000 2.788 82 I CB 0.727 38.832 38.000 0.175 0.000 1.439 82 I HN 0.608 nan 8.210 nan 0.000 0.519 83 T N -2.713 111.919 114.554 0.131 0.000 3.414 83 T HA 0.109 4.045 4.350 -0.691 0.000 0.079 83 T C -0.028 174.733 174.700 0.102 0.000 0.544 83 T CA 0.575 62.728 62.100 0.089 0.000 0.560 83 T CB -0.529 68.374 68.868 0.058 0.000 0.859 83 T HN 0.776 nan 8.240 nan 0.000 0.195 84 c N 1.296 119.957 118.600 0.102 0.000 3.991 84 c HA 0.395 4.550 4.570 -0.691 0.000 0.284 84 c C -0.203 173.807 174.090 -0.134 0.000 1.885 84 c CA 0.985 57.312 56.329 -0.004 0.000 1.702 84 c CB -1.191 41.240 42.510 -0.131 0.000 1.681 84 c HN 1.145 nan 8.230 nan 0.000 0.523 85 N N 0.956 119.591 118.700 -0.108 0.000 3.157 85 N HA 0.618 4.943 4.740 -0.691 0.000 0.291 85 N C -0.789 174.699 175.510 -0.035 0.000 1.515 85 N CA 0.407 53.403 53.050 -0.089 0.000 0.807 85 N CB 1.802 40.196 38.487 -0.155 0.000 1.672 85 N HN 1.038 nan 8.380 nan 0.000 0.592 86 S N -1.215 114.470 115.700 -0.025 0.000 2.539 86 S HA 0.334 4.390 4.470 -0.691 0.000 0.185 86 S C -0.220 174.373 174.600 -0.011 0.000 1.181 86 S CA -0.675 57.516 58.200 -0.015 0.000 1.216 86 S CB -0.115 63.079 63.200 -0.010 0.000 1.476 86 S HN 0.801 nan 8.310 nan 0.000 0.395 87 K N 1.506 121.897 120.400 -0.015 0.000 3.118 87 K HA 0.115 4.020 4.320 -0.691 0.000 0.239 87 K C -0.491 176.104 176.600 -0.009 0.000 2.173 87 K CA 0.694 56.976 56.287 -0.009 0.000 1.423 87 K CB -1.238 31.260 32.500 -0.004 0.000 2.463 87 K HN 0.957 nan 8.250 nan 0.000 0.515 88 N N 2.247 120.939 118.700 -0.013 0.000 2.522 88 N HA -0.143 4.183 4.740 -0.691 0.000 0.281 88 N C -1.522 173.988 175.510 -0.000 0.000 1.267 88 N CA 0.687 53.733 53.050 -0.007 0.000 0.675 88 N CB -2.114 36.370 38.487 -0.004 0.000 0.890 88 N HN 0.429 nan 8.380 nan 0.000 0.542 89 N N 0.437 119.136 118.700 -0.001 0.000 2.361 89 N HA 0.539 4.865 4.740 -0.691 0.000 0.302 89 N C 1.082 176.594 175.510 0.003 0.000 1.074 89 N CA -0.061 52.989 53.050 -0.001 0.000 0.850 89 N CB 1.708 40.189 38.487 -0.009 0.000 1.228 89 N HN 0.613 nan 8.380 nan 0.000 0.491 90 A N 1.190 124.013 122.820 0.006 0.000 1.940 90 A HA -0.183 3.723 4.320 -0.691 0.000 0.219 90 A C 2.150 179.711 177.584 -0.038 0.000 1.176 90 A CA 1.327 53.378 52.037 0.023 0.000 0.631 90 A CB -0.885 18.134 19.000 0.032 0.000 0.814 90 A HN 0.876 nan 8.150 nan 0.000 0.446 91 c N -0.248 118.304 118.600 -0.079 0.000 2.315 91 c HA -0.304 3.852 4.570 -0.691 0.000 0.256 91 c C 2.737 176.820 174.090 -0.011 0.000 1.076 91 c CA 1.920 58.213 56.329 -0.059 0.000 1.845 91 c CB -1.401 41.087 42.510 -0.036 0.000 2.066 91 c HN 0.855 nan 8.230 nan 0.000 0.423 92 E N 0.692 120.895 120.200 0.005 0.000 2.052 92 E HA 0.113 4.048 4.350 -0.691 0.000 0.192 92 E C 2.266 178.875 176.600 0.014 0.000 0.958 92 E CA 0.848 57.254 56.400 0.010 0.000 0.835 92 E CB -0.803 28.893 29.700 -0.007 0.000 0.811 92 E HN 0.478 nan 8.360 nan 0.000 0.462 93 A N 0.937 123.762 122.820 0.008 0.000 2.024 93 A HA -0.151 3.755 4.320 -0.691 0.000 0.220 93 A C 1.991 179.629 177.584 0.090 0.000 1.164 93 A CA 1.374 53.415 52.037 0.007 0.000 0.643 93 A CB -0.952 18.049 19.000 0.002 0.000 0.806 93 A HN 0.451 nan 8.150 nan 0.000 0.451 94 F N 1.147 121.075 119.950 -0.038 0.000 2.146 94 F HA -0.152 3.959 4.527 -0.693 0.000 0.298 94 F C 1.753 177.539 175.800 -0.023 0.000 1.096 94 F CA 1.363 59.347 58.000 -0.026 0.000 1.275 94 F CB -0.188 38.806 39.000 -0.011 0.000 1.008 94 F HN 0.170 nan 8.300 nan 0.000 0.480 95 I N 0.033 120.838 120.570 0.391 0.000 2.202 95 I HA -0.237 3.518 4.170 -0.691 0.000 0.242 95 I C 2.957 179.124 176.117 0.084 0.000 1.091 95 I CA 0.772 62.235 61.300 0.272 0.000 1.368 95 I CB -2.347 35.799 38.000 0.243 0.000 1.058 95 I HN 0.331 nan 8.210 nan 0.000 0.410 96 c N 1.416 120.012 118.600 -0.007 0.000 2.396 96 c HA -0.245 3.910 4.570 -0.691 0.000 0.277 96 c C 2.853 176.885 174.090 -0.097 0.000 1.231 96 c CA 1.790 58.025 56.329 -0.157 0.000 1.775 96 c CB -1.390 40.955 42.510 -0.276 0.000 2.036 96 c HN 0.589 nan 8.230 nan 0.000 0.484 97 N N -0.535 118.117 118.700 -0.081 0.000 2.171 97 N HA -0.110 4.216 4.740 -0.691 0.000 0.184 97 N C 1.855 177.280 175.510 -0.143 0.000 1.021 97 N CA 1.688 54.674 53.050 -0.106 0.000 0.854 97 N CB -0.891 37.522 38.487 -0.122 0.000 0.994 97 N HN 0.651 nan 8.380 nan 0.000 0.426 98 c N 0.680 119.184 118.600 -0.159 0.000 2.413 98 c HA -0.102 4.053 4.570 -0.691 0.000 0.276 98 c C 2.162 176.129 174.090 -0.205 0.000 1.236 98 c CA 0.950 57.187 56.329 -0.153 0.000 1.735 98 c CB -1.132 41.298 42.510 -0.134 0.000 2.031 98 c HN 0.463 nan 8.230 nan 0.000 0.474 99 D N -0.111 120.128 120.400 -0.268 0.000 2.088 99 D HA -0.130 4.095 4.640 -0.691 0.000 0.191 99 D C 2.300 178.416 176.300 -0.306 0.000 0.992 99 D CA 1.224 54.809 54.000 -0.691 0.000 0.831 99 D CB -0.437 40.042 40.800 -0.535 0.000 0.973 99 D HN 0.463 nan 8.370 nan 0.000 0.447 100 R N 0.795 121.277 120.500 -0.031 0.000 2.081 100 R HA -0.094 3.831 4.340 -0.691 0.000 0.235 100 R C 1.890 178.132 176.300 -0.098 0.000 1.131 100 R CA 0.649 56.759 56.100 0.016 0.000 0.960 100 R CB -1.070 29.259 30.300 0.048 0.000 0.856 100 R HN 0.224 nan 8.270 nan 0.000 0.436 101 N N 0.612 119.223 118.700 -0.149 0.000 2.459 101 N HA -0.062 4.263 4.740 -0.691 0.000 0.181 101 N C 1.369 176.699 175.510 -0.300 0.000 1.046 101 N CA 0.945 53.892 53.050 -0.172 0.000 0.904 101 N CB 0.078 38.480 38.487 -0.141 0.000 0.964 101 N HN 0.232 nan 8.380 nan 0.000 0.444 102 A N 0.051 122.587 122.820 -0.474 0.000 1.970 102 A HA 0.205 4.110 4.320 -0.691 0.000 0.216 102 A C 2.213 179.292 177.584 -0.841 0.000 1.170 102 A CA 1.189 52.650 52.037 -0.961 0.000 0.645 102 A CB -0.855 17.390 19.000 -1.259 0.000 0.816 102 A HN 0.339 nan 8.150 nan 0.000 0.447 103 A N -0.573 122.079 122.820 -0.279 0.000 2.131 103 A HA -0.017 3.888 4.320 -0.691 0.000 0.220 103 A C 1.798 179.337 177.584 -0.074 0.000 1.158 103 A CA 1.605 53.565 52.037 -0.128 0.000 0.665 103 A CB -0.411 18.565 19.000 -0.041 0.000 0.795 103 A HN 0.389 nan 8.150 nan 0.000 0.460 104 I N -1.402 119.102 120.570 -0.109 0.000 2.494 104 I HA -0.061 3.694 4.170 -0.691 0.000 0.250 104 I C 2.382 178.496 176.117 -0.005 0.000 1.112 104 I CA 0.145 61.417 61.300 -0.046 0.000 1.438 104 I CB -0.913 37.045 38.000 -0.070 0.000 1.111 104 I HN 0.350 nan 8.210 nan 0.000 0.431 105 c N 0.228 118.771 118.600 -0.096 0.000 2.432 105 c HA -0.152 4.003 4.570 -0.691 0.000 0.277 105 c C 2.699 176.998 174.090 0.348 0.000 1.249 105 c CA 0.549 56.894 56.329 0.026 0.000 1.725 105 c CB -1.002 41.402 42.510 -0.177 0.000 2.028 105 c HN 0.351 nan 8.230 nan 0.000 0.477 106 F N 0.847 120.887 119.950 0.149 0.000 2.234 106 F HA -0.029 3.761 4.527 -1.227 0.000 0.296 106 F C 2.781 178.798 175.800 0.360 0.000 1.089 106 F CA 1.392 59.565 58.000 0.289 0.000 1.343 106 F CB -1.645 37.206 39.000 -0.249 0.000 1.040 106 F HN 0.183 nan 8.300 nan 0.000 0.498 107 S N -0.230 115.638 115.700 0.281 0.000 2.402 107 S HA -0.152 3.903 4.470 -0.691 0.000 0.229 107 S C 1.555 176.171 174.600 0.027 0.000 1.021 107 S CA 1.820 60.086 58.200 0.110 0.000 0.974 107 S CB -0.028 63.193 63.200 0.035 0.000 0.800 107 S HN 0.549 nan 8.310 nan 0.000 0.484 108 K N -0.207 120.288 120.400 0.158 0.000 2.737 108 K HA 0.702 4.607 4.320 -0.691 0.000 0.222 108 K C 1.025 177.817 176.600 0.320 0.000 1.609 108 K CA 0.134 56.495 56.287 0.123 0.000 0.976 108 K CB -0.846 31.693 32.500 0.064 0.000 1.947 108 K HN 0.248 nan 8.250 nan 0.000 0.433 109 A N 1.941 124.929 122.820 0.281 0.000 6.172 109 A HA -0.171 3.734 4.320 -0.691 0.000 0.528 109 A C -2.126 175.589 177.584 0.218 0.000 1.832 109 A CA 0.831 53.016 52.037 0.246 0.000 1.680 109 A CB -2.050 17.114 19.000 0.274 0.000 1.365 109 A HN 0.408 nan 8.150 nan 0.000 0.630 110 P HA 0.396 nan 4.420 nan 0.000 0.219 110 P C -0.669 176.731 177.300 0.167 0.000 1.832 110 P CA -0.030 63.157 63.100 0.146 0.000 1.014 110 P CB -0.172 31.584 31.700 0.093 0.000 1.939 111 Y N 1.942 122.307 120.300 0.108 0.000 2.550 111 Y HA 0.138 4.267 4.550 -0.702 0.000 0.343 111 Y C 0.825 176.802 175.900 0.128 0.000 1.245 111 Y CA 1.106 59.287 58.100 0.135 0.000 1.462 111 Y CB 0.568 39.088 38.460 0.099 0.000 1.340 111 Y HN 0.202 nan 8.280 nan 0.000 0.604 112 N N 3.207 121.935 118.700 0.047 0.000 2.542 112 N HA 0.096 4.421 4.740 -0.691 0.000 0.288 112 N C -1.814 173.685 175.510 -0.018 0.000 1.115 112 N CA -0.767 52.360 53.050 0.128 0.000 0.924 112 N CB 1.688 40.272 38.487 0.162 0.000 1.526 112 N HN 0.413 nan 8.380 nan 0.000 0.515 113 K N 1.398 121.831 120.400 0.055 0.000 2.459 113 K HA 0.349 4.254 4.320 -0.691 0.000 0.218 113 K C 0.124 176.635 176.600 -0.148 0.000 1.067 113 K CA -0.249 56.051 56.287 0.022 0.000 1.045 113 K CB 1.408 34.071 32.500 0.271 0.000 1.623 113 K HN 0.678 nan 8.250 nan 0.000 0.509 114 E N 1.259 121.196 120.200 -0.439 0.000 2.768 114 E HA -0.056 3.879 4.350 -0.691 0.000 0.267 114 E C -0.718 175.557 176.600 -0.542 0.000 1.138 114 E CA 0.197 56.382 56.400 -0.358 0.000 1.914 114 E CB -0.241 29.334 29.700 -0.209 0.000 2.770 114 E HN 0.562 nan 8.360 nan 0.000 1.037 115 H N 0.925 119.738 119.070 -0.428 0.000 2.745 115 H HA 0.573 4.711 4.556 -0.697 0.000 0.235 115 H C -0.341 174.465 175.328 -0.871 0.000 1.815 115 H CA -0.560 55.149 56.048 -0.564 0.000 1.321 115 H CB 0.072 29.551 29.762 -0.471 0.000 1.716 115 H HN 0.069 nan 8.280 nan 0.000 0.546 116 K N 1.309 121.226 120.400 -0.805 0.000 2.123 116 K HA 0.316 4.221 4.320 -0.691 0.000 0.248 116 K C 0.686 177.105 176.600 -0.301 0.000 0.969 116 K CA -0.392 55.649 56.287 -0.409 0.000 0.882 116 K CB 0.768 33.160 32.500 -0.181 0.000 1.080 116 K HN 0.536 nan 8.250 nan 0.000 0.441 117 N N 0.291 118.900 118.700 -0.152 0.000 2.509 117 N HA -0.254 4.071 4.740 -0.691 0.000 0.201 117 N C 0.223 175.658 175.510 -0.125 0.000 1.341 117 N CA 1.249 54.229 53.050 -0.116 0.000 2.622 117 N CB -0.857 37.567 38.487 -0.105 0.000 0.861 117 N HN 0.495 nan 8.380 nan 0.000 0.466 118 L N 0.851 121.916 121.223 -0.263 0.000 5.618 118 L HA -0.319 3.606 4.340 -0.691 0.000 0.053 118 L C 0.887 177.754 176.870 -0.005 0.000 1.985 118 L CA 3.064 57.715 54.840 -0.315 0.000 1.893 118 L CB -0.838 40.904 42.059 -0.529 0.000 2.488 118 L HN 0.720 nan 8.230 nan 0.000 0.887 119 D N -4.625 115.824 120.400 0.080 0.000 3.361 119 D HA 0.107 4.333 4.640 -0.691 0.000 0.316 119 D C -1.181 175.262 176.300 0.238 0.000 1.080 119 D CA 0.467 54.586 54.000 0.198 0.000 0.696 119 D CB 0.097 41.088 40.800 0.320 0.000 1.440 119 D HN 0.757 nan 8.370 nan 0.000 0.522 120 T N -0.909 113.757 114.554 0.187 0.000 3.446 120 T HA 0.594 4.530 4.350 -0.691 0.000 0.289 120 T C 0.142 174.876 174.700 0.056 0.000 1.203 120 T CA -0.313 61.860 62.100 0.122 0.000 1.645 120 T CB 0.496 69.418 68.868 0.091 0.000 0.841 120 T HN 0.639 nan 8.240 nan 0.000 0.617 121 K N 1.195 121.592 120.400 -0.005 0.000 3.056 121 K HA 0.420 4.325 4.320 -0.691 0.000 0.231 121 K C 1.569 178.062 176.600 -0.179 0.000 2.020 121 K CA -0.656 55.581 56.287 -0.083 0.000 1.343 121 K CB 0.076 32.531 32.500 -0.075 0.000 2.325 121 K HN 0.039 nan 8.250 nan 0.000 0.513 122 K N 0.165 120.331 120.400 -0.391 0.000 2.032 122 K HA -0.057 3.848 4.320 -0.691 0.000 0.209 122 K C 1.967 178.348 176.600 -0.365 0.000 1.048 122 K CA 1.966 57.908 56.287 -0.576 0.000 0.927 122 K CB -0.198 31.400 32.500 -1.504 0.000 0.712 122 K HN 0.121 nan 8.250 nan 0.000 0.441 123 Y N -0.681 119.594 120.300 -0.041 0.000 2.231 123 Y HA 0.025 4.162 4.550 -0.689 0.000 0.294 123 Y C 1.377 177.229 175.900 -0.079 0.000 1.120 123 Y CA -0.402 57.662 58.100 -0.059 0.000 1.141 123 Y CB -0.044 38.395 38.460 -0.036 0.000 1.022 123 Y HN 0.047 nan 8.280 nan 0.000 0.523 124 c N 0.000 118.634 118.600 0.057 0.000 2.653 124 c HA 0.000 4.155 4.570 -0.691 0.000 0.325 124 c CA 0.000 56.331 56.329 0.004 0.000 1.963 124 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568