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 2c9a_1_A DATA FIRST_RESID 21 DATA SEQUENCE ETFSGGcLFD EPYSTcGYSQ SEGDDFNWEQ VNTLTKPTSD PWXPSGSFXL DATA SEQUENCE VNASGRPEGQ RAHLLLPQLK ENDTHcIDFH YFVSSKSNSP PGLLNVYVKV DATA SEQUENCE NNGPLGNPIW NISGDPTRTW NRAELAISTF WPNFYQVIFE VITSGHQGYL DATA SEQUENCE AIDEVKVLGH PcTRTPHFLR IQNVEVNAGQ FATFQcSAIG RTVAGDRLWL DATA SEQUENCE QGIDVRDAPL KEIKVTSSRR FIASFNVVNT TKRDAGKYRc XIRTEGGVGI DATA SEQUENCE SNYAELVVK 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.266 176.600 -0.557 0.000 1.382 21 E CA 0.000 56.185 56.400 -0.359 0.000 0.976 21 E CB 0.000 29.503 29.700 -0.329 0.000 0.812 22 T N 1.144 115.423 114.554 -0.458 0.000 2.816 22 T HA 0.576 4.921 4.350 -0.009 0.000 0.282 22 T C -0.105 174.197 174.700 -0.663 0.000 0.993 22 T CA -0.245 61.614 62.100 -0.401 0.000 0.994 22 T CB 0.512 69.285 68.868 -0.158 0.000 1.025 22 T HN 0.219 nan 8.240 nan 0.000 0.529 23 F N 0.055 119.990 119.950 -0.025 0.000 2.556 23 F HA 0.366 4.889 4.527 -0.007 0.000 0.314 23 F C 1.578 177.368 175.800 -0.017 0.000 1.106 23 F CA -1.080 56.915 58.000 -0.009 0.000 0.911 23 F CB 1.907 40.910 39.000 0.006 0.000 1.190 23 F HN 0.679 nan 8.300 nan 0.000 0.448 24 S N 1.038 116.839 115.700 0.169 0.000 2.469 24 S HA 0.089 4.554 4.470 -0.009 0.000 0.238 24 S C 1.703 176.361 174.600 0.097 0.000 0.998 24 S CA 1.130 59.385 58.200 0.092 0.000 0.957 24 S CB -0.491 62.752 63.200 0.072 0.000 0.764 24 S HN 1.584 nan 8.310 nan 0.000 0.514 25 G N -0.217 108.669 108.800 0.144 0.000 2.234 25 G HA2 -0.057 3.897 3.960 -0.009 0.000 0.235 25 G HA3 -0.057 3.897 3.960 -0.009 0.000 0.235 25 G C 0.367 175.395 174.900 0.213 0.000 0.997 25 G CA -0.039 45.112 45.100 0.085 0.000 0.623 25 G HN 1.205 nan 8.290 nan 0.000 0.514 26 G N -1.560 107.381 108.800 0.234 0.000 2.597 26 G HA2 0.624 4.579 3.960 -0.009 0.000 0.317 26 G HA3 0.624 4.579 3.960 -0.009 0.000 0.317 26 G C -0.739 174.190 174.900 0.047 0.000 1.230 26 G CA -0.003 45.215 45.100 0.197 0.000 0.996 26 G HN 1.342 nan 8.290 nan 0.000 0.490 27 c N 0.665 119.105 118.600 -0.266 0.000 3.094 27 c HA 0.332 4.896 4.570 -0.009 0.000 0.414 27 c C 0.847 174.341 174.090 -0.993 0.000 0.993 27 c CA -0.601 55.282 56.329 -0.742 0.000 1.217 27 c CB 0.057 41.725 42.510 -1.403 0.000 1.603 27 c HN 0.710 nan 8.230 nan 0.000 0.564 28 L N 4.334 125.182 121.223 -0.626 0.000 2.529 28 L HA 0.291 4.625 4.340 -0.009 0.000 0.223 28 L C 0.822 177.540 176.870 -0.254 0.000 1.113 28 L CA 0.518 55.132 54.840 -0.376 0.000 0.861 28 L CB -0.188 41.775 42.059 -0.160 0.000 1.012 28 L HN 0.829 nan 8.230 nan 0.000 0.461 29 F N -1.303 118.606 119.950 -0.068 0.000 3.006 29 F HA -0.329 4.193 4.527 -0.007 0.000 0.289 29 F C 1.234 177.013 175.800 -0.036 0.000 0.772 29 F CA 0.719 58.690 58.000 -0.049 0.000 1.162 29 F CB -2.316 36.668 39.000 -0.028 0.000 1.382 29 F HN 0.192 nan 8.300 nan 0.000 0.406 30 D N 0.365 120.794 120.400 0.048 0.000 2.149 30 D HA -0.047 4.588 4.640 -0.009 0.000 0.201 30 D C 1.294 177.604 176.300 0.016 0.000 0.972 30 D CA 1.251 55.264 54.000 0.022 0.000 0.835 30 D CB 0.127 40.923 40.800 -0.007 0.000 0.966 30 D HN 0.355 nan 8.370 nan 0.000 0.476 31 E N 0.778 120.983 120.200 0.008 0.000 2.280 31 E HA 0.328 4.673 4.350 -0.009 0.000 0.264 31 E C -2.282 174.335 176.600 0.029 0.000 1.064 31 E CA -2.273 54.132 56.400 0.008 0.000 0.900 31 E CB -0.251 29.447 29.700 -0.002 0.000 1.123 31 E HN -0.050 nan 8.360 nan 0.000 0.418 32 P HA -0.064 nan 4.420 nan 0.000 0.266 32 P C 0.370 177.650 177.300 -0.034 0.000 1.195 32 P CA 0.317 63.387 63.100 -0.050 0.000 0.768 32 P CB -0.010 31.619 31.700 -0.119 0.000 0.838 33 Y N 0.977 121.326 120.300 0.083 0.000 2.403 33 Y HA -0.137 4.407 4.550 -0.009 0.000 0.291 33 Y C 1.840 177.781 175.900 0.067 0.000 1.143 33 Y CA 1.253 59.404 58.100 0.086 0.000 1.257 33 Y CB -1.768 36.777 38.460 0.142 0.000 0.984 33 Y HN 0.294 nan 8.280 nan 0.000 0.550 34 S N -1.144 114.438 115.700 -0.196 0.000 2.515 34 S HA -0.129 4.335 4.470 -0.009 0.000 0.231 34 S C 1.531 176.136 174.600 0.009 0.000 0.987 34 S CA 0.904 59.071 58.200 -0.056 0.000 0.936 34 S CB -1.138 61.966 63.200 -0.161 0.000 0.766 34 S HN 0.546 nan 8.310 nan 0.000 0.528 35 T N 1.452 116.022 114.554 0.027 0.000 2.788 35 T HA -0.072 4.273 4.350 -0.009 0.000 0.268 35 T C 1.597 176.409 174.700 0.187 0.000 1.044 35 T CA 1.471 63.630 62.100 0.098 0.000 1.139 35 T CB -0.723 68.177 68.868 0.054 0.000 0.867 35 T HN 0.609 nan 8.240 nan 0.000 0.454 36 c N 1.253 119.925 118.600 0.119 0.000 2.613 36 c HA 0.519 5.084 4.570 -0.009 0.000 0.273 36 c C 2.173 176.208 174.090 -0.093 0.000 1.304 36 c CA -0.603 55.830 56.329 0.174 0.000 1.702 36 c CB -1.504 41.049 42.510 0.072 0.000 1.792 36 c HN 0.807 nan 8.230 nan 0.000 0.588 37 G N -0.185 108.306 108.800 -0.515 0.000 2.155 37 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.257 37 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.257 37 G C -0.152 174.566 174.900 -0.302 0.000 0.983 37 G CA 0.001 44.487 45.100 -1.023 0.000 0.676 37 G HN 0.536 nan 8.290 nan 0.000 0.528 38 Y N 1.328 121.546 120.300 -0.137 0.000 2.336 38 Y HA 0.526 5.070 4.550 -0.010 0.000 0.331 38 Y C 1.066 177.045 175.900 0.132 0.000 1.211 38 Y CA -0.317 57.795 58.100 0.020 0.000 1.346 38 Y CB 1.442 39.979 38.460 0.128 0.000 1.271 38 Y HN 0.551 nan 8.280 nan 0.000 0.538 39 S N 1.653 117.445 115.700 0.154 0.000 2.732 39 S HA 0.695 5.159 4.470 -0.009 0.000 0.293 39 S C -1.112 173.531 174.600 0.071 0.000 1.159 39 S CA -1.079 57.227 58.200 0.176 0.000 0.847 39 S CB 2.510 65.757 63.200 0.079 0.000 1.169 39 S HN 0.631 nan 8.310 nan 0.000 0.501 40 Q N -0.022 119.846 119.800 0.113 0.000 2.633 40 Q HA 0.638 4.972 4.340 -0.009 0.000 0.292 40 Q C -1.130 174.922 176.000 0.087 0.000 1.089 40 Q CA -0.931 54.929 55.803 0.094 0.000 0.811 40 Q CB 2.086 30.908 28.738 0.141 0.000 1.472 40 Q HN 0.760 nan 8.270 nan 0.000 0.464 41 S N -0.170 115.590 115.700 0.099 0.000 2.501 41 S HA 0.231 4.696 4.470 -0.009 0.000 0.301 41 S C -0.093 174.549 174.600 0.070 0.000 1.096 41 S CA -0.374 57.864 58.200 0.064 0.000 1.063 41 S CB 0.941 64.169 63.200 0.047 0.000 1.042 41 S HN 0.500 nan 8.310 nan 0.000 0.494 42 E N 3.020 123.250 120.200 0.050 0.000 2.476 42 E HA 0.186 4.530 4.350 -0.009 0.000 0.196 42 E C 1.327 177.951 176.600 0.040 0.000 1.029 42 E CA 0.127 56.557 56.400 0.052 0.000 0.896 42 E CB 0.463 30.191 29.700 0.048 0.000 1.012 42 E HN 0.832 nan 8.360 nan 0.000 0.475 43 G N 1.344 110.161 108.800 0.029 0.000 3.042 43 G HA2 -0.055 3.899 3.960 -0.009 0.000 0.212 43 G HA3 -0.055 3.899 3.960 -0.009 0.000 0.212 43 G C 0.543 175.463 174.900 0.035 0.000 1.166 43 G CA 0.057 45.168 45.100 0.018 0.000 0.767 43 G HN 0.208 nan 8.290 nan 0.000 0.546 44 D N -0.618 119.817 120.400 0.058 0.000 2.577 44 D HA 0.192 4.826 4.640 -0.009 0.000 0.248 44 D C 0.197 176.530 176.300 0.055 0.000 1.181 44 D CA -0.472 53.569 54.000 0.069 0.000 1.083 44 D CB 0.206 41.081 40.800 0.126 0.000 1.198 44 D HN -0.157 nan 8.370 nan 0.000 0.626 45 D N -1.765 118.657 120.400 0.036 0.000 2.277 45 D HA 0.188 4.823 4.640 -0.009 0.000 0.209 45 D C 0.534 177.008 176.300 0.290 0.000 0.970 45 D CA 0.618 54.704 54.000 0.142 0.000 0.874 45 D CB 0.570 41.488 40.800 0.196 0.000 0.982 45 D HN 0.492 nan 8.370 nan 0.000 0.504 46 F N -1.191 118.757 119.950 -0.003 0.000 3.523 46 F HA 0.524 5.045 4.527 -0.009 0.000 0.328 46 F C -1.368 174.451 175.800 0.031 0.000 1.181 46 F CA -1.342 56.658 58.000 -0.001 0.000 0.901 46 F CB 0.979 39.955 39.000 -0.040 0.000 1.586 46 F HN -0.434 nan 8.300 nan 0.000 0.520 47 N N -0.945 117.883 118.700 0.213 0.000 2.262 47 N HA 0.303 5.038 4.740 -0.009 0.000 0.295 47 N C -2.039 173.605 175.510 0.223 0.000 1.161 47 N CA -0.498 52.644 53.050 0.152 0.000 0.767 47 N CB 1.528 40.145 38.487 0.216 0.000 1.499 47 N HN 0.619 nan 8.380 nan 0.000 0.476 48 W N 0.792 122.105 121.300 0.022 0.000 2.181 48 W HA 0.218 4.873 4.660 -0.008 0.000 0.335 48 W C 1.223 177.790 176.519 0.080 0.000 1.310 48 W CA -0.101 57.274 57.345 0.050 0.000 1.226 48 W CB 0.230 29.640 29.460 -0.084 0.000 1.155 48 W HN 0.353 nan 8.180 nan 0.000 0.565 49 E N 1.432 121.827 120.200 0.325 0.000 2.283 49 E HA 0.143 4.488 4.350 -0.009 0.000 0.271 49 E C -0.926 175.785 176.600 0.186 0.000 1.031 49 E CA -0.757 55.781 56.400 0.230 0.000 0.868 49 E CB 1.007 30.816 29.700 0.183 0.000 1.094 49 E HN 0.501 nan 8.360 nan 0.000 0.401 50 Q N 3.114 122.997 119.800 0.139 0.000 2.348 50 Q HA 0.401 4.735 4.340 -0.009 0.000 0.265 50 Q C -1.668 174.296 176.000 -0.059 0.000 0.998 50 Q CA -0.654 55.180 55.803 0.052 0.000 0.831 50 Q CB 1.377 30.206 28.738 0.151 0.000 1.251 50 Q HN 0.309 nan 8.270 nan 0.000 0.456 51 V N 3.751 123.515 119.914 -0.250 0.000 2.881 51 V HA 0.540 4.654 4.120 -0.009 0.000 0.316 51 V C -0.449 175.343 176.094 -0.503 0.000 1.070 51 V CA -0.951 61.104 62.300 -0.407 0.000 0.976 51 V CB 2.082 33.560 31.823 -0.574 0.000 1.038 51 V HN 0.835 nan 8.190 nan 0.000 0.446 52 N N 0.845 119.344 118.700 -0.336 0.000 2.581 52 N HA 0.138 4.873 4.740 -0.009 0.000 0.279 52 N C 0.688 176.105 175.510 -0.156 0.000 1.124 52 N CA 0.268 53.171 53.050 -0.245 0.000 0.833 52 N CB 2.130 40.545 38.487 -0.121 0.000 1.338 52 N HN 0.827 nan 8.380 nan 0.000 0.533 53 T N 0.618 115.095 114.554 -0.127 0.000 3.051 53 T HA -0.044 4.300 4.350 -0.009 0.000 0.269 53 T C 1.753 176.446 174.700 -0.012 0.000 1.127 53 T CA 0.701 62.782 62.100 -0.031 0.000 1.107 53 T CB 0.058 68.959 68.868 0.055 0.000 0.898 53 T HN 0.291 nan 8.240 nan 0.000 0.517 54 L N 2.134 123.347 121.223 -0.016 0.000 2.156 54 L HA 0.097 4.431 4.340 -0.009 0.000 0.208 54 L C 3.070 179.931 176.870 -0.014 0.000 1.095 54 L CA 1.781 56.616 54.840 -0.008 0.000 0.770 54 L CB -0.797 41.258 42.059 -0.006 0.000 0.914 54 L HN 0.571 nan 8.230 nan 0.000 0.439 55 T N -4.538 110.000 114.554 -0.026 0.000 3.044 55 T HA 0.011 4.356 4.350 -0.009 0.000 0.255 55 T C 0.989 175.677 174.700 -0.021 0.000 1.073 55 T CA 0.131 62.217 62.100 -0.023 0.000 1.125 55 T CB 0.203 69.055 68.868 -0.027 0.000 0.908 55 T HN -0.066 nan 8.240 nan 0.000 0.480 56 K N 2.333 122.716 120.400 -0.028 0.000 2.705 56 K HA 0.425 4.740 4.320 -0.009 0.000 0.238 56 K C -3.248 173.342 176.600 -0.017 0.000 0.996 56 K CA -2.003 54.273 56.287 -0.020 0.000 1.007 56 K CB 1.905 34.392 32.500 -0.022 0.000 1.206 56 K HN 0.107 nan 8.250 nan 0.000 0.488 57 P HA 0.168 nan 4.420 nan 0.000 0.272 57 P C -0.759 176.545 177.300 0.007 0.000 1.254 57 P CA -0.179 62.922 63.100 0.002 0.000 0.795 57 P CB 0.690 32.393 31.700 0.005 0.000 1.022 58 T N -1.527 113.034 114.554 0.012 0.000 3.172 58 T HA 0.312 4.657 4.350 -0.009 0.000 0.320 58 T C 0.224 174.933 174.700 0.015 0.000 1.085 58 T CA -0.442 61.669 62.100 0.018 0.000 1.052 58 T CB 0.087 68.966 68.868 0.018 0.000 1.107 58 T HN 0.297 nan 8.240 nan 0.000 0.458 59 S N 2.740 118.451 115.700 0.019 0.000 2.743 59 S HA 0.176 4.640 4.470 -0.009 0.000 0.230 59 S C 0.266 174.871 174.600 0.008 0.000 0.950 59 S CA -0.506 57.698 58.200 0.007 0.000 0.976 59 S CB -0.143 63.062 63.200 0.008 0.000 0.779 59 S HN 0.701 nan 8.310 nan 0.000 0.487 60 D N 3.062 123.483 120.400 0.035 0.000 2.339 60 D HA 0.240 4.874 4.640 -0.009 0.000 0.256 60 D C -1.391 174.907 176.300 -0.003 0.000 1.214 60 D CA -1.793 52.260 54.000 0.088 0.000 0.877 60 D CB 1.563 42.467 40.800 0.173 0.000 1.111 60 D HN 0.066 nan 8.370 nan 0.000 0.478 61 P HA -0.069 nan 4.420 nan 0.000 0.216 61 P C 0.503 177.591 177.300 -0.353 0.000 1.150 61 P CA 0.837 63.666 63.100 -0.451 0.000 0.837 61 P CB 0.200 31.305 31.700 -0.992 0.000 0.786 65 S N -1.584 114.166 115.700 0.082 0.000 2.718 65 S HA 0.836 5.300 4.470 -0.009 0.000 0.300 65 S C 0.212 175.041 174.600 0.381 0.000 1.117 65 S CA 0.381 58.712 58.200 0.217 0.000 1.002 65 S CB 1.235 64.506 63.200 0.119 0.000 1.092 65 S HN 1.272 nan 8.310 nan 0.000 0.542 66 G N 1.352 110.306 108.800 0.256 0.000 2.568 66 G HA2 -0.122 3.833 3.960 -0.009 0.000 0.222 66 G HA3 -0.122 3.833 3.960 -0.009 0.000 0.222 66 G C -0.355 174.609 174.900 0.106 0.000 1.321 66 G CA -0.333 44.874 45.100 0.179 0.000 0.893 66 G HN 1.578 nan 8.290 nan 0.000 0.569 67 S N -0.005 115.757 115.700 0.104 0.000 2.475 67 S HA 0.965 5.429 4.470 -0.009 0.000 0.298 67 S C -0.374 174.337 174.600 0.185 0.000 1.119 67 S CA 0.459 58.641 58.200 -0.029 0.000 1.085 67 S CB 1.701 64.931 63.200 0.050 0.000 1.028 67 S HN 2.192 nan 8.310 nan 0.000 0.489 71 V N 3.998 123.996 119.914 0.141 0.000 2.347 71 V HA 0.509 4.623 4.120 -0.009 0.000 0.280 71 V C -0.319 175.848 176.094 0.121 0.000 1.021 71 V CA -0.557 61.737 62.300 -0.010 0.000 0.847 71 V CB 1.397 33.057 31.823 -0.272 0.000 0.990 71 V HN 0.727 nan 8.190 nan 0.000 0.444 72 N N 4.050 122.808 118.700 0.097 0.000 2.426 72 N HA 0.396 5.130 4.740 -0.009 0.000 0.257 72 N C 0.490 175.905 175.510 -0.158 0.000 1.002 72 N CA -0.039 53.058 53.050 0.078 0.000 0.942 72 N CB 1.991 40.573 38.487 0.159 0.000 1.112 72 N HN 0.702 nan 8.380 nan 0.000 0.499 73 A N 2.547 125.226 122.820 -0.235 0.000 2.308 73 A HA 0.082 4.396 4.320 -0.009 0.000 0.217 73 A C 0.900 178.330 177.584 -0.257 0.000 1.216 73 A CA -0.222 51.660 52.037 -0.259 0.000 0.864 73 A CB -0.171 18.703 19.000 -0.211 0.000 0.902 73 A HN 0.567 nan 8.150 nan 0.000 0.499 74 S N 0.309 115.861 115.700 -0.247 0.000 2.515 74 S HA 0.380 4.844 4.470 -0.009 0.000 0.285 74 S C 1.364 175.857 174.600 -0.177 0.000 1.265 74 S CA 0.796 58.876 58.200 -0.200 0.000 1.079 74 S CB -0.247 62.859 63.200 -0.157 0.000 0.877 74 S HN 1.813 nan 8.310 nan 0.000 0.493 75 G N 4.863 113.566 108.800 -0.162 0.000 2.179 75 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.257 75 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.257 75 G C -0.006 174.792 174.900 -0.169 0.000 1.010 75 G CA 0.190 45.204 45.100 -0.144 0.000 0.736 75 G HN 0.753 nan 8.290 nan 0.000 0.513 76 R N 0.664 121.041 120.500 -0.205 0.000 2.338 76 R HA 0.442 4.776 4.340 -0.009 0.000 0.317 76 R C -2.219 173.983 176.300 -0.164 0.000 0.968 76 R CA -1.708 54.257 56.100 -0.224 0.000 0.849 76 R CB 1.858 31.954 30.300 -0.340 0.000 1.128 76 R HN 0.175 nan 8.270 nan 0.000 0.448 77 P HA -0.010 nan 4.420 nan 0.000 0.274 77 P C -0.314 176.940 177.300 -0.077 0.000 1.256 77 P CA -0.393 62.647 63.100 -0.100 0.000 0.795 77 P CB 0.644 32.300 31.700 -0.072 0.000 1.038 78 E N 0.057 120.213 120.200 -0.073 0.000 2.436 78 E HA 0.079 4.424 4.350 -0.009 0.000 0.262 78 E C 1.153 177.744 176.600 -0.014 0.000 1.063 78 E CA 1.330 57.704 56.400 -0.042 0.000 0.944 78 E CB -0.132 29.541 29.700 -0.045 0.000 0.950 78 E HN 0.797 nan 8.360 nan 0.000 0.444 79 G N 3.020 111.823 108.800 0.006 0.000 2.217 79 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.246 79 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.246 79 G C 0.050 174.975 174.900 0.043 0.000 0.990 79 G CA 0.258 45.370 45.100 0.021 0.000 0.627 79 G HN 0.505 nan 8.290 nan 0.000 0.522 80 Q N 0.846 120.687 119.800 0.069 0.000 2.304 80 Q HA 0.494 4.829 4.340 -0.009 0.000 0.260 80 Q C 0.585 176.672 176.000 0.145 0.000 0.965 80 Q CA 0.249 56.144 55.803 0.153 0.000 0.898 80 Q CB 0.959 29.839 28.738 0.237 0.000 1.196 80 Q HN 0.558 nan 8.270 nan 0.000 0.402 81 R N 0.649 121.162 120.500 0.021 0.000 2.589 81 R HA 0.787 5.121 4.340 -0.009 0.000 0.293 81 R C -0.928 175.050 176.300 -0.537 0.000 0.963 81 R CA -0.605 55.380 56.100 -0.193 0.000 0.905 81 R CB 1.781 32.018 30.300 -0.104 0.000 1.144 81 R HN 0.648 nan 8.270 nan 0.000 0.459 82 A N 2.397 124.770 122.820 -0.744 0.000 2.466 82 A HA 0.391 4.706 4.320 -0.009 0.000 0.284 82 A C -1.643 175.803 177.584 -0.230 0.000 1.049 82 A CA -0.759 50.794 52.037 -0.806 0.000 0.760 82 A CB 0.766 18.757 19.000 -1.681 0.000 1.274 82 A HN 0.835 nan 8.150 nan 0.000 0.412 83 H N 1.167 120.344 119.070 0.179 0.000 2.476 83 H HA 0.543 5.093 4.556 -0.010 0.000 0.328 83 H C -0.589 174.869 175.328 0.216 0.000 1.073 83 H CA -0.420 55.787 56.048 0.265 0.000 1.229 83 H CB 1.806 31.605 29.762 0.062 0.000 1.432 83 H HN 0.551 nan 8.280 nan 0.000 0.477 84 L N 4.986 126.264 121.223 0.091 0.000 2.262 84 L HA 0.334 4.669 4.340 -0.009 0.000 0.288 84 L C -1.339 175.512 176.870 -0.030 0.000 1.035 84 L CA -0.252 54.433 54.840 -0.258 0.000 0.820 84 L CB 0.227 41.764 42.059 -0.870 0.000 1.204 84 L HN 0.549 nan 8.230 nan 0.000 0.424 85 L N 5.640 126.834 121.223 -0.049 0.000 2.275 85 L HA 0.383 4.717 4.340 -0.009 0.000 0.288 85 L C -0.117 176.591 176.870 -0.271 0.000 1.046 85 L CA -0.875 53.894 54.840 -0.117 0.000 0.805 85 L CB 1.280 43.279 42.059 -0.101 0.000 1.193 85 L HN 0.474 nan 8.230 nan 0.000 0.426 86 L N 5.404 126.369 121.223 -0.430 0.000 2.464 86 L HA 0.275 4.609 4.340 -0.009 0.000 0.264 86 L C -1.766 174.794 176.870 -0.517 0.000 1.199 86 L CA -0.896 53.476 54.840 -0.780 0.000 0.818 86 L CB 0.077 41.783 42.059 -0.587 0.000 1.102 86 L HN 0.404 nan 8.230 nan 0.000 0.473 87 P HA -0.028 nan 4.420 nan 0.000 0.269 87 P C -1.298 175.853 177.300 -0.249 0.000 1.217 87 P CA -0.292 62.607 63.100 -0.334 0.000 0.783 87 P CB 0.291 31.808 31.700 -0.305 0.000 0.898 88 Q N 0.872 120.562 119.800 -0.183 0.000 2.311 88 Q HA 0.224 4.558 4.340 -0.009 0.000 0.272 88 Q C -0.276 175.629 176.000 -0.158 0.000 1.012 88 Q CA 0.132 55.835 55.803 -0.167 0.000 0.891 88 Q CB 0.159 28.759 28.738 -0.231 0.000 1.201 88 Q HN 0.413 nan 8.270 nan 0.000 0.391 89 L N 3.091 124.170 121.223 -0.241 0.000 2.307 89 L HA 0.396 4.731 4.340 -0.009 0.000 0.284 89 L C 0.013 176.839 176.870 -0.074 0.000 1.023 89 L CA -0.343 54.348 54.840 -0.249 0.000 0.810 89 L CB 1.285 43.032 42.059 -0.520 0.000 1.231 89 L HN 0.522 nan 8.230 nan 0.000 0.423 90 K N 3.187 123.607 120.400 0.034 0.000 2.762 90 K HA 0.231 4.545 4.320 -0.009 0.000 0.180 90 K C -0.779 175.952 176.600 0.219 0.000 1.067 90 K CA -0.444 55.967 56.287 0.207 0.000 0.973 90 K CB 0.570 33.227 32.500 0.262 0.000 1.290 90 K HN 0.402 nan 8.250 nan 0.000 0.604 91 E N 0.841 121.133 120.200 0.153 0.000 2.277 91 E HA 0.168 4.512 4.350 -0.009 0.000 0.274 91 E C 0.251 177.050 176.600 0.331 0.000 1.022 91 E CA -0.279 56.164 56.400 0.072 0.000 0.853 91 E CB 1.297 30.766 29.700 -0.385 0.000 1.086 91 E HN 0.421 nan 8.360 nan 0.000 0.397 92 N N 1.096 119.912 118.700 0.193 0.000 2.436 92 N HA -0.016 4.718 4.740 -0.009 0.000 0.178 92 N C -0.313 175.274 175.510 0.129 0.000 1.026 92 N CA 0.509 53.662 53.050 0.171 0.000 0.880 92 N CB 0.440 38.916 38.487 -0.019 0.000 1.061 92 N HN 0.474 nan 8.380 nan 0.000 0.434 93 D N 1.355 121.828 120.400 0.121 0.000 2.283 93 D HA 0.107 4.742 4.640 -0.009 0.000 0.248 93 D C 0.029 176.512 176.300 0.305 0.000 1.072 93 D CA 0.161 54.219 54.000 0.097 0.000 0.929 93 D CB 1.030 41.871 40.800 0.068 0.000 1.182 93 D HN -0.144 nan 8.370 nan 0.000 0.433 94 T N 1.977 116.644 114.554 0.189 0.000 2.902 94 T HA 0.118 4.462 4.350 -0.009 0.000 0.301 94 T C 0.256 175.117 174.700 0.269 0.000 1.012 94 T CA 0.135 62.414 62.100 0.299 0.000 1.151 94 T CB 0.013 68.838 68.868 -0.072 0.000 0.946 94 T HN 0.439 nan 8.240 nan 0.000 0.542 95 H N -0.315 118.818 119.070 0.106 0.000 2.960 95 H HA 0.649 5.199 4.556 -0.009 0.000 0.338 95 H C -1.331 174.004 175.328 0.011 0.000 1.261 95 H CA -1.304 54.763 56.048 0.032 0.000 1.136 95 H CB 0.926 30.732 29.762 0.073 0.000 1.875 95 H HN 0.633 nan 8.280 nan 0.000 0.550 96 c N 1.858 120.438 118.600 -0.033 0.000 2.482 96 c HA 0.607 5.171 4.570 -0.009 0.000 0.317 96 c C -0.342 173.772 174.090 0.041 0.000 1.197 96 c CA -0.544 55.755 56.329 -0.051 0.000 1.432 96 c CB -0.314 42.188 42.510 -0.013 0.000 2.062 96 c HN 0.645 nan 8.230 nan 0.000 0.471 97 I N 5.137 125.750 120.570 0.070 0.000 2.312 97 I HA 0.334 4.499 4.170 -0.009 0.000 0.290 97 I C -0.621 175.592 176.117 0.160 0.000 1.008 97 I CA 0.191 61.584 61.300 0.156 0.000 1.226 97 I CB 1.178 39.302 38.000 0.207 0.000 1.371 97 I HN 0.770 nan 8.210 nan 0.000 0.468 98 D N 6.420 126.919 120.400 0.165 0.000 2.498 98 D HA 0.552 5.187 4.640 -0.009 0.000 0.247 98 D C -0.763 175.697 176.300 0.266 0.000 1.070 98 D CA -0.531 53.548 54.000 0.131 0.000 0.842 98 D CB 1.380 42.205 40.800 0.042 0.000 1.361 98 D HN 0.302 nan 8.370 nan 0.000 0.484 99 F N -0.857 119.202 119.950 0.182 0.000 2.556 99 F HA 0.549 5.070 4.527 -0.010 0.000 0.327 99 F C -0.503 175.500 175.800 0.338 0.000 1.059 99 F CA -1.173 56.974 58.000 0.244 0.000 0.953 99 F CB 1.599 40.747 39.000 0.247 0.000 1.227 99 F HN 0.435 nan 8.300 nan 0.000 0.478 100 H N 1.633 120.933 119.070 0.384 0.000 2.539 100 H HA 0.385 4.936 4.556 -0.009 0.000 0.332 100 H C -1.758 173.994 175.328 0.707 0.000 1.031 100 H CA -0.797 55.469 56.048 0.363 0.000 1.206 100 H CB 1.589 31.463 29.762 0.188 0.000 1.446 100 H HN 0.843 nan 8.280 nan 0.000 0.496 101 Y N 3.670 124.232 120.300 0.438 0.000 2.545 101 Y HA 0.554 5.098 4.550 -0.010 0.000 0.348 101 Y C -2.151 173.731 175.900 -0.030 0.000 1.002 101 Y CA -1.471 56.838 58.100 0.349 0.000 1.039 101 Y CB 1.448 40.145 38.460 0.396 0.000 1.271 101 Y HN 0.440 nan 8.280 nan 0.000 0.467 102 F N 2.398 122.105 119.950 -0.406 0.000 2.578 102 F HA 0.787 5.309 4.527 -0.009 0.000 0.311 102 F C -1.931 173.677 175.800 -0.320 0.000 1.094 102 F CA -0.940 56.540 58.000 -0.867 0.000 0.923 102 F CB 1.971 39.789 39.000 -1.970 0.000 1.230 102 F HN 0.526 nan 8.300 nan 0.000 0.450 103 V N 4.191 123.733 119.914 -0.619 0.000 2.686 103 V HA 0.672 4.787 4.120 -0.009 0.000 0.306 103 V C -0.990 174.866 176.094 -0.398 0.000 1.065 103 V CA -0.545 61.608 62.300 -0.246 0.000 0.894 103 V CB 1.803 33.578 31.823 -0.080 0.000 1.004 103 V HN 0.881 nan 8.190 nan 0.000 0.424 104 S N 2.452 118.144 115.700 -0.014 0.000 2.595 104 S HA 0.924 5.389 4.470 -0.009 0.000 0.281 104 S C -0.796 173.814 174.600 0.017 0.000 1.117 104 S CA -0.687 57.572 58.200 0.099 0.000 0.873 104 S CB 2.241 65.735 63.200 0.491 0.000 1.108 104 S HN 1.037 nan 8.310 nan 0.000 0.477 105 S N 0.475 116.117 115.700 -0.096 0.000 2.562 105 S HA 0.356 4.820 4.470 -0.009 0.000 0.274 105 S C 0.416 174.599 174.600 -0.696 0.000 1.160 105 S CA -0.673 57.304 58.200 -0.371 0.000 0.933 105 S CB 1.658 64.710 63.200 -0.247 0.000 1.100 105 S HN 0.910 nan 8.310 nan 0.000 0.468 106 K N 2.687 122.404 120.400 -1.138 0.000 2.009 106 K HA -0.073 4.242 4.320 -0.009 0.000 0.210 106 K C 0.829 177.167 176.600 -0.436 0.000 1.049 106 K CA 2.024 57.569 56.287 -1.236 0.000 0.929 106 K CB -0.850 30.953 32.500 -1.162 0.000 0.714 106 K HN 0.780 nan 8.250 nan 0.000 0.440 107 S N 1.008 116.516 115.700 -0.321 0.000 2.584 107 S HA 0.073 4.538 4.470 -0.009 0.000 0.270 107 S C 0.272 174.783 174.600 -0.149 0.000 1.346 107 S CA -0.401 57.692 58.200 -0.179 0.000 1.018 107 S CB 0.487 63.587 63.200 -0.168 0.000 0.899 107 S HN 0.279 nan 8.310 nan 0.000 0.542 108 N N 0.846 119.487 118.700 -0.098 0.000 2.523 108 N HA 0.144 4.879 4.740 -0.009 0.000 0.208 108 N C -0.307 175.130 175.510 -0.122 0.000 1.313 108 N CA 0.132 53.136 53.050 -0.076 0.000 0.853 108 N CB 0.008 38.468 38.487 -0.046 0.000 1.090 108 N HN 0.518 nan 8.380 nan 0.000 0.463 109 S N 0.232 115.822 115.700 -0.183 0.000 2.548 109 S HA 0.551 5.016 4.470 -0.009 0.000 0.286 109 S C -2.829 171.627 174.600 -0.241 0.000 1.098 109 S CA -1.815 56.230 58.200 -0.258 0.000 0.930 109 S CB 1.316 64.252 63.200 -0.439 0.000 1.070 109 S HN -0.103 nan 8.310 nan 0.000 0.480 110 P HA 0.328 nan 4.420 nan 0.000 0.278 110 P C -2.316 174.928 177.300 -0.092 0.000 1.238 110 P CA -1.590 61.435 63.100 -0.125 0.000 0.794 110 P CB 0.599 32.246 31.700 -0.088 0.000 0.955 111 P HA 0.095 nan 4.420 nan 0.000 0.224 111 P C 0.576 177.854 177.300 -0.037 0.000 1.157 111 P CA 1.014 64.072 63.100 -0.070 0.000 0.799 111 P CB 0.284 31.915 31.700 -0.115 0.000 0.809 112 G N -1.156 107.631 108.800 -0.022 0.000 2.451 112 G HA2 0.453 4.407 3.960 -0.009 0.000 0.292 112 G HA3 0.453 4.407 3.960 -0.009 0.000 0.292 112 G C -1.916 172.986 174.900 0.002 0.000 1.427 112 G CA -0.753 44.344 45.100 -0.005 0.000 0.792 112 G HN 0.011 nan 8.290 nan 0.000 0.498 113 L N 0.059 121.287 121.223 0.010 0.000 2.375 113 L HA 0.644 4.978 4.340 -0.009 0.000 0.271 113 L C -0.310 176.591 176.870 0.052 0.000 1.107 113 L CA -0.808 54.039 54.840 0.012 0.000 0.806 113 L CB 1.477 43.542 42.059 0.010 0.000 1.146 113 L HN 0.463 nan 8.230 nan 0.000 0.447 114 L N 3.224 124.489 121.223 0.071 0.000 2.333 114 L HA 0.465 4.800 4.340 -0.009 0.000 0.280 114 L C -0.872 176.116 176.870 0.196 0.000 1.004 114 L CA 0.020 54.969 54.840 0.181 0.000 0.820 114 L CB 1.468 43.678 42.059 0.252 0.000 1.247 114 L HN 0.531 nan 8.230 nan 0.000 0.416 115 N N 2.981 121.823 118.700 0.237 0.000 2.314 115 N HA 0.733 5.467 4.740 -0.009 0.000 0.304 115 N C -1.577 174.057 175.510 0.207 0.000 1.073 115 N CA -0.789 52.350 53.050 0.150 0.000 0.822 115 N CB 2.441 40.946 38.487 0.030 0.000 1.280 115 N HN 0.368 nan 8.380 nan 0.000 0.489 116 V N 2.522 122.511 119.914 0.125 0.000 2.448 116 V HA 0.419 4.533 4.120 -0.009 0.000 0.295 116 V C -1.137 174.857 176.094 -0.166 0.000 1.025 116 V CA -0.567 61.727 62.300 -0.009 0.000 0.859 116 V CB 0.568 32.388 31.823 -0.004 0.000 0.988 116 V HN 0.585 nan 8.190 nan 0.000 0.431 117 Y N 2.627 122.919 120.300 -0.014 0.000 2.509 117 Y HA 0.741 5.285 4.550 -0.010 0.000 0.341 117 Y C -0.059 175.830 175.900 -0.018 0.000 1.038 117 Y CA -1.006 57.105 58.100 0.019 0.000 1.089 117 Y CB 2.285 40.763 38.460 0.031 0.000 1.241 117 Y HN 0.323 nan 8.280 nan 0.000 0.468 118 V N 2.885 122.914 119.914 0.191 0.000 2.443 118 V HA 0.341 4.456 4.120 -0.009 0.000 0.293 118 V C -0.851 175.330 176.094 0.146 0.000 1.021 118 V CA -1.237 61.149 62.300 0.142 0.000 0.848 118 V CB 1.503 33.365 31.823 0.064 0.000 0.998 118 V HN 0.709 nan 8.190 nan 0.000 0.424 119 K N 4.131 124.609 120.400 0.130 0.000 2.159 119 K HA 0.810 5.125 4.320 -0.009 0.000 0.266 119 K C -1.189 175.479 176.600 0.114 0.000 0.975 119 K CA -0.632 55.715 56.287 0.100 0.000 0.865 119 K CB 2.390 34.922 32.500 0.053 0.000 1.087 119 K HN 0.375 nan 8.250 nan 0.000 0.446 120 V N 3.728 123.677 119.914 0.058 0.000 2.513 120 V HA 0.218 4.333 4.120 -0.009 0.000 0.299 120 V C -0.698 175.274 176.094 -0.204 0.000 1.035 120 V CA -0.631 61.656 62.300 -0.021 0.000 0.889 120 V CB 0.769 32.594 31.823 0.004 0.000 0.988 120 V HN 1.042 nan 8.190 nan 0.000 0.440 121 N N 5.385 123.721 118.700 -0.605 0.000 2.705 121 N HA -0.199 4.535 4.740 -0.009 0.000 0.255 121 N C 0.511 175.841 175.510 -0.299 0.000 1.008 121 N CA 1.237 53.693 53.050 -0.991 0.000 0.742 121 N CB -1.239 36.890 38.487 -0.598 0.000 0.906 121 N HN 0.872 nan 8.380 nan 0.000 0.541 122 N N -2.685 116.032 118.700 0.028 0.000 2.714 122 N HA -0.169 4.566 4.740 -0.009 0.000 0.250 122 N C 0.768 176.288 175.510 0.016 0.000 1.117 122 N CA 1.394 54.518 53.050 0.125 0.000 0.719 122 N CB -1.103 37.493 38.487 0.182 0.000 1.081 122 N HN 0.700 nan 8.380 nan 0.000 0.557 123 G N -0.016 108.768 108.800 -0.026 0.000 2.508 123 G HA2 0.524 4.479 3.960 -0.009 0.000 0.278 123 G HA3 0.524 4.479 3.960 -0.009 0.000 0.278 123 G C -2.245 172.632 174.900 -0.038 0.000 1.389 123 G CA -0.545 44.523 45.100 -0.052 0.000 1.050 123 G HN 0.064 nan 8.290 nan 0.000 0.522 124 P HA 0.109 nan 4.420 nan 0.000 0.270 124 P C 0.913 178.203 177.300 -0.016 0.000 1.223 124 P CA -0.713 62.360 63.100 -0.045 0.000 0.785 124 P CB 0.769 32.435 31.700 -0.056 0.000 0.923 125 L N 1.552 122.755 121.223 -0.033 0.000 2.046 125 L HA 0.027 4.361 4.340 -0.009 0.000 0.208 125 L C 1.301 178.240 176.870 0.115 0.000 1.077 125 L CA 2.723 57.544 54.840 -0.033 0.000 0.747 125 L CB -1.663 40.282 42.059 -0.190 0.000 0.896 125 L HN 0.805 nan 8.230 nan 0.000 0.432 126 G N -0.999 107.867 108.800 0.110 0.000 2.593 126 G HA2 -0.311 3.643 3.960 -0.009 0.000 0.237 126 G HA3 -0.311 3.643 3.960 -0.009 0.000 0.237 126 G C -0.202 174.857 174.900 0.265 0.000 1.312 126 G CA 0.090 45.290 45.100 0.166 0.000 0.896 126 G HN 0.629 nan 8.290 nan 0.000 0.574 127 N N 1.350 120.185 118.700 0.226 0.000 2.477 127 N HA 0.612 5.346 4.740 -0.009 0.000 0.284 127 N C -2.859 172.672 175.510 0.034 0.000 1.182 127 N CA -1.314 51.847 53.050 0.186 0.000 0.949 127 N CB 1.256 39.812 38.487 0.117 0.000 1.204 127 N HN 0.442 nan 8.380 nan 0.000 0.526 128 P HA 0.042 nan 4.420 nan 0.000 0.267 128 P C 0.335 177.584 177.300 -0.085 0.000 1.209 128 P CA 0.006 62.827 63.100 -0.465 0.000 0.763 128 P CB 0.303 31.773 31.700 -0.383 0.000 0.816 129 I N -0.197 120.371 120.570 -0.005 0.000 2.876 129 I HA 0.295 4.459 4.170 -0.009 0.000 0.264 129 I C 0.195 176.492 176.117 0.301 0.000 1.204 129 I CA 0.325 61.718 61.300 0.154 0.000 1.485 129 I CB 0.003 38.067 38.000 0.105 0.000 1.103 129 I HN 0.224 nan 8.210 nan 0.000 0.446 130 W N 2.541 123.857 121.300 0.027 0.000 3.256 130 W HA 0.501 5.156 4.660 -0.008 0.000 0.324 130 W C -1.858 174.675 176.519 0.024 0.000 1.196 130 W CA -0.774 56.621 57.345 0.083 0.000 1.206 130 W CB 1.327 30.883 29.460 0.160 0.000 1.385 130 W HN 0.216 nan 8.180 nan 0.000 0.522 131 N N 4.336 122.634 118.700 -0.670 0.000 2.504 131 N HA 0.597 5.331 4.740 -0.009 0.000 0.268 131 N C -1.743 173.172 175.510 -0.992 0.000 1.184 131 N CA -0.909 51.753 53.050 -0.647 0.000 0.875 131 N CB 1.522 39.846 38.487 -0.272 0.000 1.630 131 N HN 0.431 nan 8.380 nan 0.000 0.486 132 I N -1.184 118.952 120.570 -0.723 0.000 2.493 132 I HA 0.568 4.732 4.170 -0.009 0.000 0.298 132 I C 0.825 176.828 176.117 -0.189 0.000 0.998 132 I CA -0.925 60.130 61.300 -0.409 0.000 1.137 132 I CB 2.258 40.114 38.000 -0.240 0.000 1.310 132 I HN 0.718 nan 8.210 nan 0.000 0.445 133 S N 2.725 118.342 115.700 -0.138 0.000 2.607 133 S HA 0.234 4.698 4.470 -0.009 0.000 0.224 133 S C 1.429 175.997 174.600 -0.053 0.000 0.969 133 S CA 0.191 58.339 58.200 -0.087 0.000 0.927 133 S CB -0.547 62.603 63.200 -0.083 0.000 0.772 133 S HN 1.767 nan 8.310 nan 0.000 0.533 134 G N 1.501 110.282 108.800 -0.033 0.000 2.143 134 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.249 134 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.249 134 G C -0.223 174.666 174.900 -0.018 0.000 0.981 134 G CA 0.014 45.114 45.100 -0.000 0.000 0.665 134 G HN 0.866 nan 8.290 nan 0.000 0.528 135 D N 1.245 121.627 120.400 -0.029 0.000 2.662 135 D HA 0.238 4.873 4.640 -0.009 0.000 0.233 135 D C -1.174 175.088 176.300 -0.063 0.000 1.129 135 D CA -0.336 53.635 54.000 -0.049 0.000 0.851 135 D CB 0.635 41.408 40.800 -0.043 0.000 1.152 135 D HN 0.236 nan 8.370 nan 0.000 0.507 136 P HA 0.088 nan 4.420 nan 0.000 0.260 136 P C -0.116 177.118 177.300 -0.110 0.000 1.651 136 P CA -0.302 62.736 63.100 -0.104 0.000 1.139 136 P CB 0.207 31.850 31.700 -0.095 0.000 1.756 137 T N -0.644 113.805 114.554 -0.175 0.000 3.092 137 T HA 0.076 4.420 4.350 -0.009 0.000 0.258 137 T C 0.927 175.468 174.700 -0.265 0.000 1.031 137 T CA -0.646 61.354 62.100 -0.167 0.000 0.925 137 T CB -0.563 68.221 68.868 -0.139 0.000 1.036 137 T HN 0.396 nan 8.240 nan 0.000 0.544 138 R N 1.695 121.922 120.500 -0.454 0.000 2.841 138 R HA -0.194 4.140 4.340 -0.009 0.000 0.224 138 R C -0.564 175.370 176.300 -0.610 0.000 0.809 138 R CA 1.034 56.644 56.100 -0.817 0.000 0.547 138 R CB -2.910 27.298 30.300 -0.154 0.000 1.099 138 R HN 0.580 nan 8.270 nan 0.000 0.503 139 T N -3.672 110.500 114.554 -0.636 0.000 2.910 139 T HA 0.645 4.989 4.350 -0.009 0.000 0.287 139 T C -0.505 173.924 174.700 -0.452 0.000 1.050 139 T CA -1.025 60.891 62.100 -0.306 0.000 1.011 139 T CB 1.120 69.933 68.868 -0.091 0.000 1.195 139 T HN 0.373 nan 8.240 nan 0.000 0.540 140 W N 1.151 122.382 121.300 -0.115 0.000 2.438 140 W HA 0.595 5.250 4.660 -0.008 0.000 0.324 140 W C 0.138 176.463 176.519 -0.324 0.000 1.119 140 W CA -0.479 56.683 57.345 -0.306 0.000 1.221 140 W CB 1.069 30.263 29.460 -0.444 0.000 1.253 140 W HN 0.518 nan 8.180 nan 0.000 0.555 141 N N 2.692 121.188 118.700 -0.341 0.000 2.249 141 N HA 0.363 5.097 4.740 -0.009 0.000 0.296 141 N C -0.616 174.806 175.510 -0.148 0.000 1.051 141 N CA -0.994 51.871 53.050 -0.308 0.000 0.815 141 N CB 1.768 39.893 38.487 -0.603 0.000 1.487 141 N HN 0.153 nan 8.380 nan 0.000 0.475 142 R N 0.858 121.421 120.500 0.106 0.000 2.539 142 R HA 0.620 4.954 4.340 -0.009 0.000 0.275 142 R C -0.301 176.011 176.300 0.020 0.000 1.077 142 R CA -0.298 55.856 56.100 0.091 0.000 1.097 142 R CB 0.775 31.113 30.300 0.064 0.000 1.018 142 R HN 0.714 nan 8.270 nan 0.000 0.483 143 A N 2.138 124.798 122.820 -0.266 0.000 2.455 143 A HA 0.446 4.761 4.320 -0.009 0.000 0.300 143 A C -0.869 176.446 177.584 -0.448 0.000 1.040 143 A CA -0.853 50.960 52.037 -0.373 0.000 0.697 143 A CB 1.345 19.918 19.000 -0.711 0.000 1.265 143 A HN 0.727 nan 8.150 nan 0.000 0.407 144 E N 2.068 122.172 120.200 -0.160 0.000 2.227 144 E HA 0.726 5.071 4.350 -0.009 0.000 0.268 144 E C -1.427 175.172 176.600 -0.001 0.000 0.907 144 E CA -0.815 55.551 56.400 -0.056 0.000 0.786 144 E CB 1.828 31.537 29.700 0.015 0.000 1.191 144 E HN 0.474 nan 8.360 nan 0.000 0.411 145 L N 1.555 122.804 121.223 0.044 0.000 2.313 145 L HA 0.624 4.958 4.340 -0.009 0.000 0.283 145 L C -0.490 176.376 176.870 -0.007 0.000 1.013 145 L CA -0.999 53.868 54.840 0.045 0.000 0.816 145 L CB 1.772 43.879 42.059 0.079 0.000 1.236 145 L HN 0.739 nan 8.230 nan 0.000 0.419 146 A N 5.579 128.385 122.820 -0.024 0.000 2.394 146 A HA 0.654 4.969 4.320 -0.009 0.000 0.333 146 A C -0.441 177.064 177.584 -0.132 0.000 1.397 146 A CA -0.439 51.554 52.037 -0.073 0.000 0.884 146 A CB 0.038 19.042 19.000 0.006 0.000 1.147 146 A HN 0.491 nan 8.150 nan 0.000 0.505 147 I N 1.922 122.314 120.570 -0.296 0.000 2.336 147 I HA 0.250 4.415 4.170 -0.009 0.000 0.292 147 I C 0.146 175.970 176.117 -0.487 0.000 0.991 147 I CA -0.218 60.811 61.300 -0.452 0.000 1.227 147 I CB 1.337 38.802 38.000 -0.892 0.000 1.366 147 I HN 0.465 nan 8.210 nan 0.000 0.466 148 S N 4.828 120.340 115.700 -0.313 0.000 3.489 148 S HA 0.391 4.855 4.470 -0.009 0.000 0.227 148 S C 0.235 174.584 174.600 -0.418 0.000 1.360 148 S CA -0.414 57.655 58.200 -0.218 0.000 0.934 148 S CB -0.190 63.125 63.200 0.192 0.000 1.410 148 S HN 0.665 nan 8.310 nan 0.000 0.483 149 T N 2.944 116.922 114.554 -0.960 0.000 3.143 149 T HA 0.552 4.896 4.350 -0.009 0.000 0.312 149 T C -0.972 173.408 174.700 -0.534 0.000 0.986 149 T CA -0.363 61.447 62.100 -0.483 0.000 1.024 149 T CB 0.465 69.173 68.868 -0.267 0.000 1.030 149 T HN 0.317 nan 8.240 nan 0.000 0.448 150 F N 0.349 120.424 119.950 0.208 0.000 2.620 150 F HA 0.610 5.131 4.527 -0.010 0.000 0.320 150 F C -0.081 175.874 175.800 0.258 0.000 1.069 150 F CA -1.614 56.540 58.000 0.256 0.000 0.953 150 F CB 1.015 40.151 39.000 0.228 0.000 1.322 150 F HN 0.614 nan 8.300 nan 0.000 0.479 151 W N 5.310 126.789 121.300 0.299 0.000 2.391 151 W HA 0.116 4.771 4.660 -0.008 0.000 0.339 151 W C -1.529 175.094 176.519 0.173 0.000 1.252 151 W CA -0.702 56.763 57.345 0.198 0.000 1.304 151 W CB 0.593 30.140 29.460 0.145 0.000 1.179 151 W HN 0.264 nan 8.180 nan 0.000 0.567 152 P HA -0.049 nan 4.420 nan 0.000 0.253 152 P C -0.495 176.624 177.300 -0.301 0.000 1.260 152 P CA 0.615 63.050 63.100 -1.108 0.000 0.800 152 P CB -0.021 30.940 31.700 -1.232 0.000 1.162 153 N N 1.008 119.666 118.700 -0.071 0.000 2.379 153 N HA 0.395 5.129 4.740 -0.009 0.000 0.260 153 N C -0.037 175.562 175.510 0.148 0.000 1.254 153 N CA 0.095 53.117 53.050 -0.046 0.000 0.958 153 N CB 0.442 38.882 38.487 -0.079 0.000 1.208 153 N HN 0.048 nan 8.380 nan 0.000 0.532 154 F N -1.765 118.229 119.950 0.073 0.000 2.713 154 F HA 0.576 5.098 4.527 -0.008 0.000 0.311 154 F C -1.389 174.509 175.800 0.164 0.000 1.141 154 F CA -1.374 56.681 58.000 0.090 0.000 0.939 154 F CB 0.764 39.770 39.000 0.009 0.000 1.325 154 F HN 0.515 nan 8.300 nan 0.000 0.453 155 Y N -0.797 119.638 120.300 0.224 0.000 2.615 155 Y HA 0.727 5.272 4.550 -0.008 0.000 0.341 155 Y C -1.674 174.298 175.900 0.121 0.000 1.089 155 Y CA -1.234 56.937 58.100 0.119 0.000 1.049 155 Y CB 1.940 40.406 38.460 0.009 0.000 1.296 155 Y HN 0.895 nan 8.280 nan 0.000 0.470 156 Q N 2.142 122.032 119.800 0.149 0.000 2.290 156 Q HA 0.530 4.865 4.340 -0.009 0.000 0.269 156 Q C -1.759 174.252 176.000 0.018 0.000 1.016 156 Q CA -0.910 54.885 55.803 -0.014 0.000 0.754 156 Q CB 2.651 31.387 28.738 -0.003 0.000 1.247 156 Q HN 0.789 nan 8.270 nan 0.000 0.451 157 V N 5.609 125.473 119.914 -0.084 0.000 2.555 157 V HA 0.304 4.418 4.120 -0.009 0.000 0.286 157 V C 0.089 176.011 176.094 -0.285 0.000 1.044 157 V CA 0.197 62.396 62.300 -0.168 0.000 1.026 157 V CB 0.816 32.492 31.823 -0.245 0.000 0.981 157 V HN 0.628 nan 8.190 nan 0.000 0.480 158 I N 5.378 125.802 120.570 -0.244 0.000 2.439 158 I HA 0.384 4.549 4.170 -0.009 0.000 0.283 158 I C -0.932 175.128 176.117 -0.094 0.000 1.023 158 I CA -0.273 60.952 61.300 -0.125 0.000 1.100 158 I CB 1.526 39.540 38.000 0.024 0.000 1.238 158 I HN 0.373 nan 8.210 nan 0.000 0.445 159 F N 4.794 124.768 119.950 0.040 0.000 2.424 159 F HA 0.315 4.835 4.527 -0.010 0.000 0.356 159 F C 0.706 176.663 175.800 0.262 0.000 1.110 159 F CA -0.350 57.672 58.000 0.037 0.000 1.161 159 F CB 0.767 39.611 39.000 -0.260 0.000 1.115 159 F HN 0.422 nan 8.300 nan 0.000 0.507 160 E N 3.736 124.243 120.200 0.511 0.000 2.185 160 E HA 0.446 4.790 4.350 -0.009 0.000 0.261 160 E C -1.660 175.100 176.600 0.266 0.000 0.879 160 E CA -0.541 56.052 56.400 0.322 0.000 0.756 160 E CB 1.607 31.510 29.700 0.338 0.000 1.152 160 E HN 0.395 nan 8.360 nan 0.000 0.416 161 V N 5.951 125.949 119.914 0.139 0.000 2.465 161 V HA 0.275 4.389 4.120 -0.009 0.000 0.279 161 V C 0.170 176.219 176.094 -0.076 0.000 1.045 161 V CA -0.488 61.804 62.300 -0.014 0.000 0.938 161 V CB 1.019 32.682 31.823 -0.266 0.000 0.986 161 V HN 0.623 nan 8.190 nan 0.000 0.467 162 I N 4.035 124.603 120.570 -0.002 0.000 2.382 162 I HA 0.589 4.754 4.170 -0.009 0.000 0.286 162 I C 0.432 176.564 176.117 0.024 0.000 1.002 162 I CA -0.009 61.297 61.300 0.010 0.000 1.135 162 I CB 1.857 39.872 38.000 0.025 0.000 1.288 162 I HN 0.712 nan 8.210 nan 0.000 0.448 163 T N 2.587 117.167 114.554 0.042 0.000 2.930 163 T HA 0.214 4.559 4.350 -0.009 0.000 0.306 163 T C 1.191 175.893 174.700 0.003 0.000 1.045 163 T CA 0.049 62.157 62.100 0.014 0.000 1.134 163 T CB 0.914 69.778 68.868 -0.006 0.000 0.961 163 T HN 0.852 nan 8.240 nan 0.000 0.545 164 S N 1.378 117.082 115.700 0.007 0.000 2.478 164 S HA 0.349 4.813 4.470 -0.009 0.000 0.222 164 S C 1.944 176.552 174.600 0.014 0.000 1.008 164 S CA 0.403 58.630 58.200 0.045 0.000 0.928 164 S CB -0.634 62.630 63.200 0.107 0.000 0.781 164 S HN 1.893 nan 8.310 nan 0.000 0.518 165 G N 0.536 109.298 108.800 -0.064 0.000 2.284 165 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.216 165 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.216 165 G C -0.076 174.640 174.900 -0.306 0.000 1.009 165 G CA 0.005 44.985 45.100 -0.200 0.000 0.625 165 G HN 0.689 nan 8.290 nan 0.000 0.501 166 H N 1.712 120.710 119.070 -0.119 0.000 2.505 166 H HA 0.585 5.136 4.556 -0.009 0.000 0.355 166 H C 0.958 176.169 175.328 -0.195 0.000 1.179 166 H CA 0.321 56.280 56.048 -0.148 0.000 1.343 166 H CB 0.488 30.166 29.762 -0.142 0.000 1.501 166 H HN 0.705 nan 8.280 nan 0.000 0.569 167 Q N 0.580 120.309 119.800 -0.118 0.000 2.312 167 Q HA 0.565 4.900 4.340 -0.009 0.000 0.236 167 Q C 0.067 175.858 176.000 -0.348 0.000 0.965 167 Q CA -0.444 55.208 55.803 -0.252 0.000 0.894 167 Q CB 1.449 30.019 28.738 -0.281 0.000 1.225 167 Q HN 0.873 nan 8.270 nan 0.000 0.478 168 G N 0.167 108.663 108.800 -0.507 0.000 2.356 168 G HA2 0.161 4.115 3.960 -0.009 0.000 0.266 168 G HA3 0.161 4.115 3.960 -0.009 0.000 0.266 168 G C -2.025 172.425 174.900 -0.751 0.000 1.312 168 G CA -0.964 43.751 45.100 -0.642 0.000 0.922 168 G HN 0.577 nan 8.290 nan 0.000 0.480 169 Y N -0.928 119.379 120.300 0.012 0.000 2.470 169 Y HA 0.695 5.239 4.550 -0.009 0.000 0.341 169 Y C -0.430 175.512 175.900 0.070 0.000 1.021 169 Y CA -0.944 57.193 58.100 0.060 0.000 1.025 169 Y CB 2.366 40.902 38.460 0.127 0.000 1.266 169 Y HN 0.467 nan 8.280 nan 0.000 0.448 170 L N 3.074 124.432 121.223 0.225 0.000 2.362 170 L HA 0.941 5.275 4.340 -0.009 0.000 0.275 170 L C -0.470 176.548 176.870 0.246 0.000 0.998 170 L CA -0.544 54.416 54.840 0.200 0.000 0.820 170 L CB 1.969 44.111 42.059 0.138 0.000 1.270 170 L HN 0.730 nan 8.230 nan 0.000 0.415 171 A N 3.521 126.466 122.820 0.208 0.000 2.515 171 A HA 0.913 5.227 4.320 -0.009 0.000 0.298 171 A C -1.187 176.553 177.584 0.261 0.000 1.059 171 A CA -0.379 51.766 52.037 0.180 0.000 0.698 171 A CB 1.290 20.152 19.000 -0.229 0.000 1.289 171 A HN 0.586 nan 8.150 nan 0.000 0.404 172 I N 2.227 122.971 120.570 0.289 0.000 2.411 172 I HA 0.271 4.436 4.170 -0.009 0.000 0.284 172 I C 0.105 176.474 176.117 0.421 0.000 1.012 172 I CA -0.351 61.137 61.300 0.314 0.000 1.119 172 I CB 1.932 39.863 38.000 -0.115 0.000 1.261 172 I HN 0.856 nan 8.210 nan 0.000 0.448 173 D N 5.555 126.322 120.400 0.611 0.000 2.379 173 D HA 0.017 4.651 4.640 -0.009 0.000 0.208 173 D C 0.145 176.712 176.300 0.445 0.000 1.065 173 D CA 0.310 54.600 54.000 0.483 0.000 0.848 173 D CB 0.671 41.519 40.800 0.079 0.000 0.949 173 D HN 0.679 nan 8.370 nan 0.000 0.509 174 E N -0.666 119.802 120.200 0.447 0.000 2.478 174 E HA 0.322 4.667 4.350 -0.009 0.000 0.293 174 E C -2.048 174.715 176.600 0.271 0.000 1.011 174 E CA -0.905 55.642 56.400 0.244 0.000 0.834 174 E CB 1.240 30.981 29.700 0.069 0.000 1.226 174 E HN -0.147 nan 8.360 nan 0.000 0.419 175 V N 2.776 122.775 119.914 0.143 0.000 2.459 175 V HA 0.498 4.613 4.120 -0.009 0.000 0.295 175 V C -0.417 175.758 176.094 0.133 0.000 1.029 175 V CA -0.634 61.816 62.300 0.250 0.000 0.874 175 V CB 1.547 33.600 31.823 0.384 0.000 0.985 175 V HN 0.577 nan 8.190 nan 0.000 0.438 176 K N 3.534 124.027 120.400 0.155 0.000 2.426 176 K HA 0.677 4.991 4.320 -0.009 0.000 0.254 176 K C -1.407 175.258 176.600 0.108 0.000 0.936 176 K CA -0.693 55.649 56.287 0.092 0.000 0.801 176 K CB 2.576 35.109 32.500 0.054 0.000 1.139 176 K HN 0.416 nan 8.250 nan 0.000 0.424 177 V N 5.228 125.196 119.914 0.090 0.000 2.311 177 V HA 0.293 4.408 4.120 -0.009 0.000 0.275 177 V C -0.385 175.727 176.094 0.029 0.000 1.022 177 V CA -0.757 61.601 62.300 0.096 0.000 0.830 177 V CB 0.531 32.431 31.823 0.129 0.000 1.012 177 V HN 0.595 nan 8.190 nan 0.000 0.452 178 L N 3.410 124.607 121.223 -0.043 0.000 2.343 178 L HA 0.640 4.975 4.340 -0.009 0.000 0.275 178 L C 1.196 177.928 176.870 -0.229 0.000 1.056 178 L CA -0.079 54.630 54.840 -0.220 0.000 0.804 178 L CB 1.321 43.092 42.059 -0.481 0.000 1.203 178 L HN 0.671 nan 8.230 nan 0.000 0.440 179 G N 0.817 109.501 108.800 -0.194 0.000 3.636 179 G HA2 0.440 4.394 3.960 -0.009 0.000 0.260 179 G HA3 0.440 4.394 3.960 -0.009 0.000 0.260 179 G C -0.603 174.288 174.900 -0.015 0.000 1.014 179 G CA 0.060 45.132 45.100 -0.047 0.000 1.797 179 G HN 0.808 nan 8.290 nan 0.000 0.637 180 H N -2.610 116.508 119.070 0.081 0.000 3.024 180 H HA 0.548 5.098 4.556 -0.009 0.000 0.324 180 H C -3.274 172.062 175.328 0.013 0.000 1.347 180 H CA -2.391 53.681 56.048 0.040 0.000 1.182 180 H CB 0.050 29.833 29.762 0.035 0.000 1.889 180 H HN -0.047 nan 8.280 nan 0.000 0.528 181 P HA -0.000 nan 4.420 nan 0.000 0.269 181 P C -0.106 177.329 177.300 0.225 0.000 1.211 181 P CA -0.089 63.061 63.100 0.084 0.000 0.781 181 P CB 0.439 32.235 31.700 0.161 0.000 0.877 182 c N 1.299 119.998 118.600 0.165 0.000 2.605 182 c HA 0.142 4.706 4.570 -0.009 0.000 0.404 182 c C 2.337 176.515 174.090 0.147 0.000 1.284 182 c CA 0.529 56.951 56.329 0.154 0.000 2.199 182 c CB -0.019 42.551 42.510 0.100 0.000 2.647 182 c HN 0.709 nan 8.230 nan 0.000 0.604 183 T N -0.016 114.609 114.554 0.119 0.000 2.978 183 T HA -0.029 4.315 4.350 -0.009 0.000 0.262 183 T C 1.317 176.057 174.700 0.068 0.000 1.063 183 T CA 0.769 62.915 62.100 0.076 0.000 1.140 183 T CB -0.064 68.834 68.868 0.050 0.000 0.886 183 T HN 0.666 nan 8.240 nan 0.000 0.470 184 R N 1.058 121.601 120.500 0.073 0.000 2.468 184 R HA 0.375 4.709 4.340 -0.009 0.000 0.280 184 R C -0.423 175.923 176.300 0.077 0.000 0.963 184 R CA 0.066 56.208 56.100 0.069 0.000 1.083 184 R CB 0.839 31.180 30.300 0.068 0.000 1.200 184 R HN 0.339 nan 8.270 nan 0.000 0.541 185 T N 1.383 115.985 114.554 0.079 0.000 2.921 185 T HA 0.367 4.712 4.350 -0.009 0.000 0.297 185 T C -2.767 171.965 174.700 0.054 0.000 1.013 185 T CA -1.717 60.425 62.100 0.070 0.000 0.990 185 T CB 2.604 71.515 68.868 0.071 0.000 1.023 185 T HN -0.168 nan 8.240 nan 0.000 0.447 186 P HA 0.253 nan 4.420 nan 0.000 0.272 186 P C -0.961 176.226 177.300 -0.188 0.000 1.240 186 P CA -0.274 62.760 63.100 -0.111 0.000 0.791 186 P CB 0.285 31.937 31.700 -0.080 0.000 0.978 187 H N -2.067 116.861 119.070 -0.237 0.000 2.622 187 H HA 0.643 5.194 4.556 -0.009 0.000 0.363 187 H C -0.793 174.361 175.328 -0.290 0.000 1.151 187 H CA -0.959 54.955 56.048 -0.223 0.000 1.184 187 H CB 0.360 30.090 29.762 -0.054 0.000 1.643 187 H HN 0.078 nan 8.280 nan 0.000 0.531 188 F N 0.974 120.951 119.950 0.046 0.000 2.370 188 F HA 0.353 4.875 4.527 -0.009 0.000 0.324 188 F C 0.177 176.012 175.800 0.058 0.000 1.116 188 F CA -0.722 57.264 58.000 -0.024 0.000 1.123 188 F CB 0.859 39.840 39.000 -0.032 0.000 1.238 188 F HN 0.350 nan 8.300 nan 0.000 0.536 189 L N 1.415 122.790 121.223 0.253 0.000 2.334 189 L HA 0.491 4.825 4.340 -0.009 0.000 0.275 189 L C 0.068 177.031 176.870 0.155 0.000 1.036 189 L CA -1.350 53.594 54.840 0.173 0.000 0.807 189 L CB 1.102 43.215 42.059 0.090 0.000 1.231 189 L HN 0.448 nan 8.230 nan 0.000 0.438 190 R N 2.396 122.980 120.500 0.140 0.000 2.474 190 R HA -0.023 4.311 4.340 -0.009 0.000 0.290 190 R C -0.854 175.497 176.300 0.086 0.000 0.918 190 R CA 0.762 56.932 56.100 0.117 0.000 1.130 190 R CB -0.214 30.147 30.300 0.102 0.000 0.881 190 R HN 0.569 nan 8.270 nan 0.000 0.416 191 I N 3.778 124.393 120.570 0.075 0.000 2.433 191 I HA 0.266 4.430 4.170 -0.009 0.000 0.292 191 I C -0.713 175.461 176.117 0.095 0.000 1.001 191 I CA -0.739 60.607 61.300 0.077 0.000 1.119 191 I CB 1.499 39.537 38.000 0.063 0.000 1.289 191 I HN 0.596 nan 8.210 nan 0.000 0.438 192 Q N 5.021 124.869 119.800 0.080 0.000 2.259 192 Q HA 0.318 4.652 4.340 -0.009 0.000 0.246 192 Q C -0.554 175.494 176.000 0.080 0.000 0.920 192 Q CA -0.639 55.204 55.803 0.067 0.000 0.895 192 Q CB 0.899 29.658 28.738 0.034 0.000 1.220 192 Q HN 0.597 nan 8.270 nan 0.000 0.439 193 N N 0.081 118.833 118.700 0.087 0.000 2.283 193 N HA 0.031 4.766 4.740 -0.009 0.000 0.236 193 N C -0.605 174.903 175.510 -0.004 0.000 1.252 193 N CA 0.228 53.336 53.050 0.097 0.000 0.856 193 N CB 0.396 38.932 38.487 0.082 0.000 1.099 193 N HN 0.209 nan 8.380 nan 0.000 0.444 194 V N 0.655 120.541 119.914 -0.048 0.000 2.604 194 V HA 0.363 4.477 4.120 -0.009 0.000 0.305 194 V C -0.236 175.810 176.094 -0.080 0.000 1.043 194 V CA -0.710 61.475 62.300 -0.191 0.000 0.888 194 V CB 1.644 33.111 31.823 -0.593 0.000 0.995 194 V HN 0.730 nan 8.190 nan 0.000 0.429 195 E N 4.447 124.603 120.200 -0.074 0.000 2.246 195 E HA 0.776 5.121 4.350 -0.009 0.000 0.266 195 E C -1.100 175.472 176.600 -0.047 0.000 0.880 195 E CA -0.716 55.662 56.400 -0.036 0.000 0.762 195 E CB 2.495 32.183 29.700 -0.020 0.000 1.180 195 E HN 0.483 nan 8.360 nan 0.000 0.416 196 V N -0.179 119.714 119.914 -0.035 0.000 3.165 196 V HA 0.458 4.572 4.120 -0.009 0.000 0.309 196 V C -0.098 175.975 176.094 -0.034 0.000 1.267 196 V CA -0.936 61.335 62.300 -0.047 0.000 1.067 196 V CB 1.789 33.574 31.823 -0.063 0.000 1.082 196 V HN 0.739 nan 8.190 nan 0.000 0.451 197 N N -0.163 118.509 118.700 -0.047 0.000 2.349 197 N HA 0.479 5.214 4.740 -0.009 0.000 0.216 197 N C 0.644 176.138 175.510 -0.026 0.000 1.025 197 N CA 1.075 54.103 53.050 -0.036 0.000 1.074 197 N CB 0.530 38.991 38.487 -0.044 0.000 1.323 197 N HN 0.943 nan 8.380 nan 0.000 0.560 198 A N 0.224 123.022 122.820 -0.036 0.000 2.905 198 A HA 0.510 4.825 4.320 -0.009 0.000 0.193 198 A C 0.432 177.997 177.584 -0.031 0.000 1.268 198 A CA 0.258 52.281 52.037 -0.023 0.000 1.416 198 A CB -0.821 18.169 19.000 -0.018 0.000 1.753 198 A HN 0.275 nan 8.150 nan 0.000 0.583 199 G N 0.943 109.725 108.800 -0.029 0.000 2.764 199 G HA2 0.428 4.382 3.960 -0.009 0.000 0.278 199 G HA3 0.428 4.382 3.960 -0.009 0.000 0.278 199 G C -0.160 174.698 174.900 -0.071 0.000 0.686 199 G CA 0.831 45.913 45.100 -0.029 0.000 2.105 199 G HN 0.806 nan 8.290 nan 0.000 0.562 200 Q N 0.067 119.805 119.800 -0.103 0.000 2.438 200 Q HA 0.486 4.820 4.340 -0.009 0.000 0.272 200 Q C -0.562 175.304 176.000 -0.225 0.000 0.994 200 Q CA -1.293 54.355 55.803 -0.259 0.000 0.887 200 Q CB 0.849 29.384 28.738 -0.338 0.000 1.432 200 Q HN 0.177 nan 8.270 nan 0.000 0.392 201 F N 0.357 120.308 119.950 0.001 0.000 2.553 201 F HA 0.647 5.168 4.527 -0.009 0.000 0.356 201 F C 0.047 175.837 175.800 -0.017 0.000 1.142 201 F CA -0.556 57.445 58.000 0.002 0.000 1.322 201 F CB 0.338 39.341 39.000 0.006 0.000 1.126 201 F HN 0.629 nan 8.300 nan 0.000 0.599 202 A N 2.420 125.365 122.820 0.209 0.000 2.273 202 A HA 0.617 4.932 4.320 -0.009 0.000 0.315 202 A C -0.381 177.241 177.584 0.063 0.000 1.256 202 A CA -0.606 51.474 52.037 0.070 0.000 0.851 202 A CB 0.350 19.356 19.000 0.009 0.000 1.172 202 A HN 0.813 nan 8.150 nan 0.000 0.508 203 T N 2.699 117.247 114.554 -0.011 0.000 2.767 203 T HA 0.535 4.880 4.350 -0.009 0.000 0.284 203 T C -0.858 173.737 174.700 -0.174 0.000 0.973 203 T CA 0.304 62.403 62.100 -0.001 0.000 0.996 203 T CB 0.034 68.919 68.868 0.029 0.000 0.927 203 T HN 0.348 nan 8.240 nan 0.000 0.456 204 F N 2.581 122.564 119.950 0.055 0.000 2.411 204 F HA 0.335 4.857 4.527 -0.009 0.000 0.352 204 F C 0.865 176.730 175.800 0.109 0.000 1.123 204 F CA -0.830 57.212 58.000 0.070 0.000 1.044 204 F CB 1.541 40.576 39.000 0.057 0.000 1.135 204 F HN 0.248 nan 8.300 nan 0.000 0.461 205 Q N 3.685 123.606 119.800 0.202 0.000 2.509 205 Q HA 0.235 4.569 4.340 -0.009 0.000 0.236 205 Q C -0.915 175.175 176.000 0.150 0.000 1.073 205 Q CA -0.231 55.651 55.803 0.133 0.000 0.867 205 Q CB 1.352 30.126 28.738 0.060 0.000 1.181 205 Q HN 0.592 nan 8.270 nan 0.000 0.526 206 c N 2.443 121.164 118.600 0.201 0.000 2.345 206 c HA 0.227 4.792 4.570 -0.009 0.000 0.349 206 c C 1.115 175.343 174.090 0.230 0.000 1.130 206 c CA -0.271 56.141 56.329 0.138 0.000 1.574 206 c CB -1.017 41.590 42.510 0.161 0.000 2.108 206 c HN 0.586 nan 8.230 nan 0.000 0.516 207 S N 3.306 119.111 115.700 0.177 0.000 2.429 207 S HA 0.768 5.232 4.470 -0.009 0.000 0.302 207 S C -0.176 174.449 174.600 0.042 0.000 1.115 207 S CA -0.291 57.954 58.200 0.075 0.000 1.095 207 S CB 0.720 63.941 63.200 0.034 0.000 0.987 207 S HN 0.893 nan 8.310 nan 0.000 0.474 208 A N 4.654 127.266 122.820 -0.347 0.000 2.350 208 A HA 0.844 5.159 4.320 -0.009 0.000 0.318 208 A C -0.747 176.429 177.584 -0.680 0.000 1.132 208 A CA -0.924 50.714 52.037 -0.666 0.000 0.811 208 A CB 0.963 19.204 19.000 -1.265 0.000 1.313 208 A HN 0.866 nan 8.150 nan 0.000 0.454 209 I N 1.057 121.229 120.570 -0.664 0.000 2.389 209 I HA 0.626 4.791 4.170 -0.009 0.000 0.288 209 I C 0.609 176.442 176.117 -0.475 0.000 0.999 209 I CA 0.311 61.292 61.300 -0.532 0.000 1.129 209 I CB 1.578 39.277 38.000 -0.502 0.000 1.288 209 I HN 1.125 nan 8.210 nan 0.000 0.444 210 G N 5.958 114.638 108.800 -0.199 0.000 2.325 210 G HA2 0.071 4.025 3.960 -0.009 0.000 0.285 210 G HA3 0.071 4.025 3.960 -0.009 0.000 0.285 210 G C -1.577 173.427 174.900 0.173 0.000 1.303 210 G CA -1.124 43.961 45.100 -0.025 0.000 0.970 210 G HN 0.635 nan 8.290 nan 0.000 0.490 211 R N -0.785 119.818 120.500 0.173 0.000 2.562 211 R HA 0.783 5.117 4.340 -0.009 0.000 0.298 211 R C -1.019 175.309 176.300 0.048 0.000 0.961 211 R CA -0.616 55.567 56.100 0.139 0.000 0.881 211 R CB 2.035 32.370 30.300 0.058 0.000 1.159 211 R HN 0.649 nan 8.270 nan 0.000 0.450 212 T N 1.533 115.976 114.554 -0.186 0.000 2.863 212 T HA 0.529 4.874 4.350 -0.009 0.000 0.285 212 T C -0.206 174.372 174.700 -0.203 0.000 1.009 212 T CA -0.576 61.332 62.100 -0.319 0.000 0.989 212 T CB 1.356 69.746 68.868 -0.796 0.000 1.004 212 T HN 0.552 nan 8.240 nan 0.000 0.455 213 V N 2.141 121.982 119.914 -0.121 0.000 3.184 213 V HA 0.960 5.074 4.120 -0.009 0.000 0.308 213 V C 1.574 177.631 176.094 -0.062 0.000 1.243 213 V CA -0.136 62.119 62.300 -0.076 0.000 1.058 213 V CB 0.537 32.339 31.823 -0.035 0.000 1.183 213 V HN 0.945 nan 8.190 nan 0.000 0.471 214 A N 0.696 123.494 122.820 -0.038 0.000 1.862 214 A HA -0.025 4.290 4.320 -0.009 0.000 0.214 214 A C 2.252 179.830 177.584 -0.011 0.000 1.228 214 A CA 3.081 55.103 52.037 -0.025 0.000 0.665 214 A CB -1.941 17.049 19.000 -0.017 0.000 0.845 214 A HN 2.046 nan 8.150 nan 0.000 0.459 215 G N -0.017 108.783 108.800 0.000 0.000 2.597 215 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.222 215 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.222 215 G C 0.315 175.232 174.900 0.029 0.000 1.135 215 G CA 1.160 46.268 45.100 0.013 0.000 0.759 215 G HN 0.575 nan 8.290 nan 0.000 0.595 216 D N 0.022 120.443 120.400 0.035 0.000 2.836 216 D HA 0.053 4.688 4.640 -0.009 0.000 0.220 216 D C 0.824 177.185 176.300 0.102 0.000 1.094 216 D CA 0.653 54.694 54.000 0.068 0.000 0.820 216 D CB 0.352 41.167 40.800 0.026 0.000 1.171 216 D HN 0.482 nan 8.370 nan 0.000 0.507 217 R N 2.285 122.893 120.500 0.179 0.000 2.393 217 R HA 0.574 4.908 4.340 -0.009 0.000 0.310 217 R C -1.375 175.209 176.300 0.474 0.000 0.968 217 R CA -0.694 55.554 56.100 0.246 0.000 0.867 217 R CB 0.573 30.956 30.300 0.139 0.000 1.124 217 R HN 0.300 nan 8.270 nan 0.000 0.450 218 L N 5.322 126.840 121.223 0.492 0.000 2.385 218 L HA 0.662 4.997 4.340 -0.009 0.000 0.273 218 L C -1.388 175.925 176.870 0.739 0.000 0.990 218 L CA -0.242 54.952 54.840 0.589 0.000 0.821 218 L CB 1.636 43.977 42.059 0.470 0.000 1.279 218 L HN 0.855 nan 8.230 nan 0.000 0.412 219 W N 3.729 125.124 121.300 0.157 0.000 3.248 219 W HA 0.662 5.316 4.660 -0.009 0.000 0.311 219 W C -2.483 173.645 176.519 -0.652 0.000 1.258 219 W CA -1.141 56.098 57.345 -0.178 0.000 1.191 219 W CB 0.868 30.293 29.460 -0.058 0.000 1.389 219 W HN 0.339 nan 8.180 nan 0.000 0.561 220 L N 3.200 123.872 121.223 -0.918 0.000 2.280 220 L HA 0.451 4.786 4.340 -0.009 0.000 0.287 220 L C -0.253 176.456 176.870 -0.267 0.000 1.023 220 L CA -0.395 53.924 54.840 -0.869 0.000 0.819 220 L CB 1.371 42.785 42.059 -1.074 0.000 1.212 220 L HN 0.632 nan 8.230 nan 0.000 0.420 221 Q N 3.084 122.756 119.800 -0.214 0.000 2.307 221 Q HA 0.664 4.999 4.340 -0.009 0.000 0.262 221 Q C -0.532 175.483 176.000 0.026 0.000 0.961 221 Q CA -0.633 55.194 55.803 0.040 0.000 0.882 221 Q CB 1.636 30.449 28.738 0.124 0.000 1.264 221 Q HN 0.865 nan 8.270 nan 0.000 0.446 222 G N 3.472 112.305 108.800 0.054 0.000 2.452 222 G HA2 0.532 4.486 3.960 -0.009 0.000 0.324 222 G HA3 0.532 4.486 3.960 -0.009 0.000 0.324 222 G C -0.484 174.339 174.900 -0.129 0.000 1.214 222 G CA -0.727 44.240 45.100 -0.222 0.000 0.947 222 G HN 0.685 nan 8.290 nan 0.000 0.478 223 I N 1.197 121.665 120.570 -0.171 0.000 2.441 223 I HA 0.241 4.405 4.170 -0.009 0.000 0.287 223 I C 0.076 176.128 176.117 -0.108 0.000 1.049 223 I CA -0.386 60.856 61.300 -0.096 0.000 1.381 223 I CB 1.062 39.000 38.000 -0.103 0.000 1.409 223 I HN 0.465 nan 8.210 nan 0.000 0.523 224 D N 2.444 122.813 120.400 -0.051 0.000 2.946 224 D HA -0.139 4.495 4.640 -0.009 0.000 0.202 224 D C -0.384 175.907 176.300 -0.017 0.000 1.068 224 D CA 0.892 54.872 54.000 -0.033 0.000 1.011 224 D CB -1.032 39.741 40.800 -0.044 0.000 1.105 224 D HN 0.304 nan 8.370 nan 0.000 0.425 225 V N 0.551 120.456 119.914 -0.016 0.000 2.604 225 V HA 0.343 4.458 4.120 -0.009 0.000 0.305 225 V C 0.714 176.854 176.094 0.077 0.000 1.043 225 V CA -0.914 61.409 62.300 0.038 0.000 0.888 225 V CB 2.148 34.006 31.823 0.059 0.000 0.995 225 V HN -0.045 nan 8.190 nan 0.000 0.429 226 R N 2.541 123.090 120.500 0.082 0.000 2.504 226 R HA 0.050 4.384 4.340 -0.009 0.000 0.291 226 R C -0.528 175.841 176.300 0.115 0.000 0.974 226 R CA -0.233 55.916 56.100 0.081 0.000 1.077 226 R CB 0.085 30.425 30.300 0.066 0.000 0.926 226 R HN 0.639 nan 8.270 nan 0.000 0.407 227 D N 2.177 122.639 120.400 0.103 0.000 2.487 227 D HA 0.022 4.657 4.640 -0.009 0.000 0.243 227 D C 0.184 176.546 176.300 0.103 0.000 1.154 227 D CA 0.351 54.421 54.000 0.116 0.000 0.876 227 D CB 0.649 41.518 40.800 0.114 0.000 1.161 227 D HN 0.510 nan 8.370 nan 0.000 0.478 228 A N 4.298 127.164 122.820 0.077 0.000 2.511 228 A HA 0.297 4.612 4.320 -0.009 0.000 0.242 228 A C -2.048 175.643 177.584 0.178 0.000 1.069 228 A CA -0.897 51.194 52.037 0.091 0.000 0.763 228 A CB -0.236 18.782 19.000 0.031 0.000 1.001 228 A HN 0.314 nan 8.150 nan 0.000 0.498 229 P HA 0.177 nan 4.420 nan 0.000 0.271 229 P C -0.131 177.389 177.300 0.366 0.000 1.216 229 P CA -0.448 62.787 63.100 0.224 0.000 0.771 229 P CB 0.381 32.157 31.700 0.127 0.000 0.864 230 L N 3.481 124.965 121.223 0.435 0.000 2.640 230 L HA -0.093 4.241 4.340 -0.009 0.000 0.280 230 L C 1.287 178.153 176.870 -0.006 0.000 1.229 230 L CA 1.187 56.128 54.840 0.168 0.000 0.919 230 L CB -0.294 41.871 42.059 0.177 0.000 1.168 230 L HN 0.427 nan 8.230 nan 0.000 0.496 231 K N 3.181 123.485 120.400 -0.159 0.000 2.262 231 K HA 0.142 4.456 4.320 -0.009 0.000 0.200 231 K C -0.379 176.145 176.600 -0.127 0.000 1.058 231 K CA 0.845 57.065 56.287 -0.111 0.000 0.974 231 K CB 0.488 32.921 32.500 -0.112 0.000 0.910 231 K HN 0.896 nan 8.250 nan 0.000 0.484 232 E N -0.133 119.956 120.200 -0.185 0.000 2.396 232 E HA 0.280 4.624 4.350 -0.009 0.000 0.280 232 E C -1.215 175.300 176.600 -0.143 0.000 1.065 232 E CA -0.758 55.562 56.400 -0.133 0.000 0.831 232 E CB 1.074 30.718 29.700 -0.094 0.000 1.272 232 E HN -0.025 nan 8.360 nan 0.000 0.443 233 I N 1.374 121.893 120.570 -0.085 0.000 2.362 233 I HA 0.385 4.550 4.170 -0.009 0.000 0.289 233 I C -0.467 175.642 176.117 -0.012 0.000 0.994 233 I CA -0.820 60.455 61.300 -0.042 0.000 1.158 233 I CB 1.652 39.603 38.000 -0.081 0.000 1.315 233 I HN 0.403 nan 8.210 nan 0.000 0.451 234 K N 6.454 126.879 120.400 0.042 0.000 2.425 234 K HA 0.539 4.853 4.320 -0.009 0.000 0.259 234 K C -1.454 175.206 176.600 0.100 0.000 0.978 234 K CA -0.500 55.812 56.287 0.042 0.000 0.883 234 K CB 1.688 34.204 32.500 0.025 0.000 1.110 234 K HN 0.405 nan 8.250 nan 0.000 0.436 235 V N 4.355 124.314 119.914 0.075 0.000 2.383 235 V HA 0.135 4.249 4.120 -0.009 0.000 0.275 235 V C 0.720 176.858 176.094 0.075 0.000 1.036 235 V CA -0.280 62.085 62.300 0.110 0.000 0.889 235 V CB 1.369 33.225 31.823 0.055 0.000 0.985 235 V HN 0.933 nan 8.190 nan 0.000 0.459 236 T N 1.821 116.424 114.554 0.081 0.000 3.040 236 T HA 0.139 4.484 4.350 -0.009 0.000 0.252 236 T C 0.698 175.420 174.700 0.037 0.000 1.064 236 T CA 0.739 62.866 62.100 0.046 0.000 1.110 236 T CB 0.286 69.174 68.868 0.035 0.000 0.921 236 T HN 0.768 nan 8.240 nan 0.000 0.480 237 S N -0.657 115.071 115.700 0.047 0.000 2.727 237 S HA 0.413 4.878 4.470 -0.009 0.000 0.278 237 S C 0.485 175.114 174.600 0.048 0.000 1.186 237 S CA -0.527 57.694 58.200 0.036 0.000 0.836 237 S CB 1.120 64.333 63.200 0.023 0.000 1.186 237 S HN -0.151 nan 8.310 nan 0.000 0.499 238 S N -0.119 115.602 115.700 0.035 0.000 2.555 238 S HA 0.180 4.645 4.470 -0.009 0.000 0.230 238 S C 1.184 175.814 174.600 0.049 0.000 0.978 238 S CA 0.468 58.691 58.200 0.039 0.000 0.934 238 S CB -0.453 62.762 63.200 0.025 0.000 0.766 238 S HN 0.565 nan 8.310 nan 0.000 0.533 239 R N 0.022 120.547 120.500 0.040 0.000 2.549 239 R HA 0.278 4.612 4.340 -0.009 0.000 0.344 239 R C -0.503 175.790 176.300 -0.012 0.000 0.979 239 R CA -0.036 56.076 56.100 0.020 0.000 1.140 239 R CB 0.831 31.132 30.300 0.002 0.000 1.377 239 R HN 0.100 nan 8.270 nan 0.000 0.541 240 R N 0.923 121.437 120.500 0.024 0.000 2.533 240 R HA 0.374 4.708 4.340 -0.009 0.000 0.288 240 R C -1.315 175.029 176.300 0.074 0.000 1.039 240 R CA -0.681 55.393 56.100 -0.042 0.000 0.909 240 R CB 1.665 31.939 30.300 -0.044 0.000 1.195 240 R HN -0.083 nan 8.270 nan 0.000 0.438 241 F N -0.065 119.870 119.950 -0.025 0.000 2.626 241 F HA 0.724 5.246 4.527 -0.009 0.000 0.311 241 F C -1.255 174.559 175.800 0.024 0.000 1.088 241 F CA -1.399 56.597 58.000 -0.006 0.000 0.949 241 F CB 1.415 40.409 39.000 -0.010 0.000 1.322 241 F HN 0.268 nan 8.300 nan 0.000 0.461 242 I N 2.296 123.006 120.570 0.233 0.000 2.418 242 I HA 0.652 4.816 4.170 -0.009 0.000 0.287 242 I C -0.614 175.640 176.117 0.228 0.000 1.008 242 I CA -0.961 60.434 61.300 0.159 0.000 1.104 242 I CB 1.861 39.905 38.000 0.074 0.000 1.264 242 I HN 0.968 nan 8.210 nan 0.000 0.438 243 A N 4.925 127.899 122.820 0.256 0.000 2.276 243 A HA 0.749 5.063 4.320 -0.009 0.000 0.316 243 A C -0.172 177.256 177.584 -0.260 0.000 1.229 243 A CA -0.393 51.655 52.037 0.019 0.000 0.851 243 A CB 0.717 19.831 19.000 0.189 0.000 1.165 243 A HN 0.667 nan 8.150 nan 0.000 0.513 244 S N 1.387 116.785 115.700 -0.505 0.000 2.500 244 S HA 0.852 5.316 4.470 -0.009 0.000 0.301 244 S C -0.976 173.263 174.600 -0.601 0.000 1.092 244 S CA -0.521 57.455 58.200 -0.374 0.000 1.030 244 S CB 0.712 63.825 63.200 -0.146 0.000 1.031 244 S HN 0.422 nan 8.310 nan 0.000 0.483 245 F N 1.339 121.339 119.950 0.082 0.000 2.539 245 F HA 0.479 5.001 4.527 -0.009 0.000 0.318 245 F C 0.359 176.213 175.800 0.090 0.000 1.135 245 F CA -0.763 57.279 58.000 0.071 0.000 0.915 245 F CB 1.956 40.983 39.000 0.045 0.000 1.176 245 F HN 0.587 nan 8.300 nan 0.000 0.440 246 N N 2.529 121.348 118.700 0.197 0.000 2.446 246 N HA 0.423 5.158 4.740 -0.009 0.000 0.265 246 N C -1.373 174.221 175.510 0.141 0.000 0.975 246 N CA -0.431 52.700 53.050 0.135 0.000 0.928 246 N CB 2.486 40.979 38.487 0.010 0.000 1.160 246 N HN 0.273 nan 8.380 nan 0.000 0.495 247 V N 2.667 122.676 119.914 0.159 0.000 2.353 247 V HA 0.261 4.376 4.120 -0.009 0.000 0.264 247 V C 0.499 176.688 176.094 0.158 0.000 1.049 247 V CA -0.714 61.665 62.300 0.132 0.000 0.896 247 V CB 0.687 32.571 31.823 0.103 0.000 1.025 247 V HN 0.240 nan 8.190 nan 0.000 0.475 248 V N 3.808 123.812 119.914 0.149 0.000 2.481 248 V HA 0.415 4.529 4.120 -0.009 0.000 0.286 248 V C 0.704 176.876 176.094 0.129 0.000 1.042 248 V CA -0.723 61.687 62.300 0.183 0.000 0.928 248 V CB 0.810 32.730 31.823 0.161 0.000 0.986 248 V HN 1.044 nan 8.190 nan 0.000 0.462 249 N N 1.317 120.086 118.700 0.115 0.000 2.746 249 N HA -0.153 4.581 4.740 -0.009 0.000 0.250 249 N C 0.262 175.801 175.510 0.048 0.000 1.055 249 N CA 0.760 53.846 53.050 0.060 0.000 0.699 249 N CB -0.478 38.044 38.487 0.059 0.000 0.919 249 N HN 1.079 nan 8.380 nan 0.000 0.548 250 T N -2.063 112.518 114.554 0.044 0.000 2.932 250 T HA 0.396 4.740 4.350 -0.009 0.000 0.312 250 T C 0.875 175.598 174.700 0.038 0.000 1.071 250 T CA 0.255 62.386 62.100 0.051 0.000 1.128 250 T CB 1.412 70.310 68.868 0.050 0.000 0.984 250 T HN 0.314 nan 8.240 nan 0.000 0.549 251 T N -0.698 113.886 114.554 0.050 0.000 2.716 251 T HA 0.503 4.848 4.350 -0.009 0.000 0.286 251 T C 0.949 175.677 174.700 0.048 0.000 1.052 251 T CA -1.234 60.890 62.100 0.040 0.000 1.024 251 T CB 1.479 70.367 68.868 0.035 0.000 1.349 251 T HN 0.353 nan 8.240 nan 0.000 0.525 252 K N 0.756 121.179 120.400 0.037 0.000 2.032 252 K HA -0.093 4.221 4.320 -0.009 0.000 0.209 252 K C 1.943 178.570 176.600 0.045 0.000 1.048 252 K CA 1.413 57.722 56.287 0.037 0.000 0.927 252 K CB -0.351 32.164 32.500 0.025 0.000 0.712 252 K HN 0.722 nan 8.250 nan 0.000 0.441 253 R N 1.126 121.651 120.500 0.042 0.000 2.845 253 R HA 0.020 4.354 4.340 -0.009 0.000 0.220 253 R C 0.145 176.484 176.300 0.065 0.000 1.528 253 R CA 0.612 56.738 56.100 0.043 0.000 1.374 253 R CB -0.058 30.263 30.300 0.035 0.000 1.104 253 R HN 0.036 nan 8.270 nan 0.000 0.510 254 D N 0.276 120.728 120.400 0.087 0.000 2.489 254 D HA 0.131 4.765 4.640 -0.009 0.000 0.231 254 D C 0.064 176.477 176.300 0.188 0.000 1.114 254 D CA 0.085 54.169 54.000 0.141 0.000 0.842 254 D CB 0.732 41.617 40.800 0.142 0.000 1.133 254 D HN 0.376 nan 8.370 nan 0.000 0.506 255 A N 0.726 123.624 122.820 0.129 0.000 2.450 255 A HA 0.580 4.894 4.320 -0.009 0.000 0.255 255 A C 0.775 178.393 177.584 0.057 0.000 1.096 255 A CA 0.798 52.912 52.037 0.129 0.000 0.778 255 A CB 0.512 19.561 19.000 0.082 0.000 1.031 255 A HN 0.229 nan 8.150 nan 0.000 0.494 256 G N 1.444 110.265 108.800 0.037 0.000 2.335 256 G HA2 0.419 4.373 3.960 -0.009 0.000 0.291 256 G HA3 0.419 4.373 3.960 -0.009 0.000 0.291 256 G C -1.418 173.346 174.900 -0.227 0.000 1.261 256 G CA -0.954 44.058 45.100 -0.146 0.000 0.871 256 G HN 0.685 nan 8.290 nan 0.000 0.491 257 K N 0.084 120.262 120.400 -0.369 0.000 2.183 257 K HA 0.585 4.899 4.320 -0.009 0.000 0.274 257 K C -1.523 174.847 176.600 -0.383 0.000 1.009 257 K CA -0.292 55.834 56.287 -0.269 0.000 0.888 257 K CB 1.630 33.884 32.500 -0.409 0.000 1.078 257 K HN 0.428 nan 8.250 nan 0.000 0.459 258 Y N 0.717 121.070 120.300 0.088 0.000 2.524 258 Y HA 0.493 5.037 4.550 -0.009 0.000 0.344 258 Y C 0.058 175.822 175.900 -0.226 0.000 1.012 258 Y CA -0.943 57.051 58.100 -0.175 0.000 1.068 258 Y CB 2.207 40.243 38.460 -0.706 0.000 1.249 258 Y HN 0.432 nan 8.280 nan 0.000 0.468 259 R N 0.752 121.075 120.500 -0.296 0.000 2.725 259 R HA 0.743 5.077 4.340 -0.009 0.000 0.277 259 R C -1.383 174.543 176.300 -0.624 0.000 0.987 259 R CA -0.424 55.346 56.100 -0.550 0.000 0.901 259 R CB 1.359 31.130 30.300 -0.880 0.000 1.207 259 R HN 0.886 nan 8.270 nan 0.000 0.463 263 R N 4.986 125.750 120.500 0.441 0.000 2.295 263 R HA 0.696 5.030 4.340 -0.009 0.000 0.324 263 R C -0.644 175.806 176.300 0.250 0.000 0.968 263 R CA -0.155 56.177 56.100 0.387 0.000 0.837 263 R CB 1.454 32.026 30.300 0.454 0.000 1.133 263 R HN 0.697 nan 8.270 nan 0.000 0.450 264 T N -0.777 113.900 114.554 0.204 0.000 2.940 264 T HA 0.194 4.539 4.350 -0.009 0.000 0.288 264 T C 0.828 175.618 174.700 0.151 0.000 1.045 264 T CA -0.886 61.301 62.100 0.146 0.000 1.018 264 T CB 1.580 70.517 68.868 0.115 0.000 1.151 264 T HN 0.656 nan 8.240 nan 0.000 0.529 265 E N -0.156 120.112 120.200 0.113 0.000 2.501 265 E HA -0.015 4.330 4.350 -0.009 0.000 0.203 265 E C 1.423 178.107 176.600 0.141 0.000 1.072 265 E CA 0.881 57.349 56.400 0.114 0.000 0.885 265 E CB -0.669 29.078 29.700 0.078 0.000 0.813 265 E HN 0.877 nan 8.360 nan 0.000 0.556 266 G N -1.032 107.861 108.800 0.154 0.000 2.663 266 G HA2 0.379 4.334 3.960 -0.009 0.000 0.200 266 G HA3 0.379 4.334 3.960 -0.009 0.000 0.200 266 G C 0.309 175.306 174.900 0.162 0.000 1.114 266 G CA 0.222 45.407 45.100 0.143 0.000 0.861 266 G HN 0.362 nan 8.290 nan 0.000 0.702 267 G N -1.231 107.691 108.800 0.204 0.000 2.342 267 G HA2 0.509 4.463 3.960 -0.009 0.000 0.297 267 G HA3 0.509 4.463 3.960 -0.009 0.000 0.297 267 G C -2.087 172.968 174.900 0.259 0.000 1.313 267 G CA 0.168 45.392 45.100 0.207 0.000 0.830 267 G HN 0.903 nan 8.290 nan 0.000 0.506 268 V N -0.237 119.822 119.914 0.240 0.000 2.656 268 V HA 0.919 5.034 4.120 -0.009 0.000 0.307 268 V C 0.248 176.411 176.094 0.115 0.000 1.051 268 V CA 0.411 62.851 62.300 0.234 0.000 0.893 268 V CB 1.573 33.610 31.823 0.356 0.000 0.999 268 V HN 1.736 nan 8.190 nan 0.000 0.426 269 G N 6.131 114.977 108.800 0.077 0.000 2.452 269 G HA2 0.733 4.687 3.960 -0.009 0.000 0.324 269 G HA3 0.733 4.687 3.960 -0.009 0.000 0.324 269 G C -1.019 173.949 174.900 0.114 0.000 1.214 269 G CA -0.620 44.501 45.100 0.035 0.000 0.947 269 G HN 1.456 nan 8.290 nan 0.000 0.478 270 I N 0.064 120.687 120.570 0.087 0.000 2.512 270 I HA 0.604 4.769 4.170 -0.009 0.000 0.287 270 I C 0.227 176.355 176.117 0.018 0.000 1.069 270 I CA -0.878 60.437 61.300 0.025 0.000 1.056 270 I CB 2.109 40.005 38.000 -0.172 0.000 1.229 270 I HN 0.522 nan 8.210 nan 0.000 0.429 271 S N 3.836 119.512 115.700 -0.039 0.000 2.598 271 S HA 0.195 4.660 4.470 -0.009 0.000 0.256 271 S C 0.296 174.782 174.600 -0.190 0.000 1.350 271 S CA -0.051 58.090 58.200 -0.099 0.000 0.984 271 S CB 0.234 63.233 63.200 -0.335 0.000 0.930 271 S HN 0.958 nan 8.310 nan 0.000 0.577 272 N N -0.734 117.909 118.700 -0.095 0.000 2.297 272 N HA 0.044 4.779 4.740 -0.009 0.000 0.232 272 N C -1.164 174.264 175.510 -0.136 0.000 1.311 272 N CA -0.334 52.667 53.050 -0.081 0.000 0.897 272 N CB -0.169 38.339 38.487 0.035 0.000 1.137 272 N HN 0.622 nan 8.380 nan 0.000 0.449 273 Y N -0.286 119.975 120.300 -0.066 0.000 2.436 273 Y HA 0.380 4.924 4.550 -0.010 0.000 0.343 273 Y C 0.558 176.457 175.900 -0.000 0.000 1.008 273 Y CA -0.419 57.644 58.100 -0.061 0.000 1.241 273 Y CB 0.406 38.821 38.460 -0.075 0.000 1.153 273 Y HN 0.709 nan 8.280 nan 0.000 0.521 274 A N 4.554 127.501 122.820 0.212 0.000 2.293 274 A HA 0.572 4.886 4.320 -0.009 0.000 0.302 274 A C -0.322 177.462 177.584 0.333 0.000 1.119 274 A CA -0.752 51.448 52.037 0.273 0.000 0.823 274 A CB 0.530 19.761 19.000 0.385 0.000 1.097 274 A HN 0.759 nan 8.150 nan 0.000 0.491 275 E N 0.256 120.632 120.200 0.294 0.000 2.221 275 E HA 0.506 4.850 4.350 -0.009 0.000 0.268 275 E C -1.648 175.157 176.600 0.341 0.000 0.933 275 E CA -0.892 55.663 56.400 0.258 0.000 0.809 275 E CB 2.201 31.973 29.700 0.121 0.000 1.190 275 E HN 0.398 nan 8.360 nan 0.000 0.406 276 L N 2.144 123.583 121.223 0.360 0.000 2.325 276 L HA 0.337 4.672 4.340 -0.009 0.000 0.281 276 L C -1.341 175.639 176.870 0.183 0.000 1.004 276 L CA -0.723 54.323 54.840 0.343 0.000 0.823 276 L CB 1.623 44.023 42.059 0.569 0.000 1.236 276 L HN 0.302 nan 8.230 nan 0.000 0.415 277 V N 5.526 125.506 119.914 0.109 0.000 2.459 277 V HA 0.631 4.746 4.120 -0.009 0.000 0.295 277 V C -0.593 175.529 176.094 0.046 0.000 1.029 277 V CA -0.728 61.611 62.300 0.064 0.000 0.874 277 V CB 1.907 33.754 31.823 0.039 0.000 0.985 277 V HN 0.490 nan 8.190 nan 0.000 0.438 278 V N 4.016 123.954 119.914 0.040 0.000 2.444 278 V HA 0.517 4.632 4.120 -0.009 0.000 0.294 278 V C -0.068 176.034 176.094 0.014 0.000 1.022 278 V CA -0.983 61.334 62.300 0.028 0.000 0.850 278 V CB 1.248 33.095 31.823 0.040 0.000 0.992 278 V HN 0.820 nan 8.190 nan 0.000 0.426 279 K N 0.000 120.401 120.400 0.002 0.000 2.780 279 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 279 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 279 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 279 K HN 0.000 nan 8.250 nan 0.000 0.543