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 1dlk_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT cVTTGWGLTR YTNANTPDRL QQASLPLLSN DATA SEQUENCE TNcKKYWGTK IKDAMIcAGA SGVSScMGDS GGPLVcKKNG AWTLVGIVSW DATA SEQUENCE GSSTcSTSTP GVYARVTALV NWVQQTLAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 17 V N 5.733 125.661 119.914 0.024 0.000 2.465 17 V HA 0.358 4.478 4.120 0.000 0.000 0.279 17 V C 0.592 176.698 176.094 0.020 0.000 1.045 17 V CA -0.262 62.058 62.300 0.032 0.000 0.938 17 V CB 1.188 33.043 31.823 0.054 0.000 0.986 17 V HN 0.945 nan 8.190 nan 0.000 0.467 18 N N 2.624 121.335 118.700 0.017 0.000 2.747 18 N HA -0.145 4.595 4.740 0.000 0.000 0.249 18 N C 0.404 175.916 175.510 0.004 0.000 1.107 18 N CA 1.158 54.215 53.050 0.013 0.000 0.707 18 N CB -0.925 37.572 38.487 0.017 0.000 1.054 18 N HN 0.976 nan 8.380 nan 0.000 0.555 19 G N -0.278 108.518 108.800 -0.006 0.000 2.574 19 G HA2 0.609 4.570 3.960 0.000 0.000 0.248 19 G HA3 0.609 4.570 3.960 0.000 0.000 0.248 19 G C -0.061 174.834 174.900 -0.008 0.000 1.422 19 G CA -0.059 45.031 45.100 -0.017 0.000 1.051 19 G HN 0.380 nan 8.290 nan 0.000 0.560 20 E N -1.263 118.932 120.200 -0.008 0.000 2.433 20 E HA 0.348 4.698 4.350 0.000 0.000 0.278 20 E C -1.274 175.335 176.600 0.016 0.000 0.976 20 E CA -0.829 55.576 56.400 0.009 0.000 0.793 20 E CB 1.609 31.321 29.700 0.020 0.000 1.311 20 E HN 0.439 nan 8.360 nan 0.000 0.460 21 E N 0.416 120.640 120.200 0.040 0.000 2.398 21 E HA 0.358 4.708 4.350 0.000 0.000 0.263 21 E C -0.285 176.382 176.600 0.110 0.000 1.046 21 E CA -0.263 56.189 56.400 0.085 0.000 0.908 21 E CB 0.965 30.766 29.700 0.167 0.000 0.963 21 E HN 0.546 nan 8.360 nan 0.000 0.431 22 A N 2.370 125.295 122.820 0.174 0.000 2.287 22 A HA 0.284 4.604 4.320 0.000 0.000 0.273 22 A C -0.011 177.568 177.584 -0.008 0.000 1.091 22 A CA -0.663 51.459 52.037 0.142 0.000 0.817 22 A CB 0.640 19.785 19.000 0.241 0.000 1.069 22 A HN 0.408 nan 8.150 nan 0.000 0.492 23 V N 2.463 122.283 119.914 -0.158 0.000 2.572 23 V HA 0.159 4.279 4.120 0.000 0.000 0.291 23 V C -2.002 173.822 176.094 -0.450 0.000 1.039 23 V CA -0.760 61.357 62.300 -0.305 0.000 1.055 23 V CB 0.641 32.289 31.823 -0.292 0.000 0.969 23 V HN 0.727 nan 8.190 nan 0.000 0.482 24 P HA 0.189 nan 4.420 nan 0.000 0.264 24 P C 0.906 177.969 177.300 -0.395 0.000 1.193 24 P CA 1.224 63.834 63.100 -0.818 0.000 0.763 24 P CB 0.534 31.640 31.700 -0.990 0.000 0.810 25 G N 2.857 111.512 108.800 -0.242 0.000 2.184 25 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 25 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 25 G C 1.028 175.734 174.900 -0.324 0.000 0.975 25 G CA 0.606 45.584 45.100 -0.205 0.000 0.642 25 G HN 0.611 nan 8.290 nan 0.000 0.536 26 S N -1.776 113.646 115.700 -0.463 0.000 2.603 26 S HA 0.230 4.700 4.470 0.000 0.000 0.220 26 S C 0.572 174.497 174.600 -1.125 0.000 0.967 26 S CA 0.482 58.237 58.200 -0.742 0.000 0.920 26 S CB -0.252 62.423 63.200 -0.875 0.000 0.773 26 S HN 0.637 nan 8.310 nan 0.000 0.529 27 W N 1.982 122.917 121.300 -0.607 0.000 1.890 27 W HA 0.414 5.074 4.660 0.000 0.000 0.293 27 W C -2.231 173.661 176.519 -1.045 0.000 0.895 27 W CA -2.021 54.691 57.345 -1.054 0.000 1.968 27 W CB 1.261 30.246 29.460 -0.791 0.000 2.198 27 W HN 0.079 nan 8.180 nan 0.000 0.401 28 P HA -0.171 nan 4.420 nan 0.000 0.225 28 P C 0.851 178.033 177.300 -0.196 0.000 1.148 28 P CA 1.446 64.318 63.100 -0.379 0.000 0.779 28 P CB 0.020 31.560 31.700 -0.267 0.000 0.780 29 W N -0.339 120.971 121.300 0.017 0.000 3.003 29 W HA 0.322 4.982 4.660 0.000 0.000 0.257 29 W C 0.738 177.297 176.519 0.067 0.000 1.308 29 W CA -0.470 56.887 57.345 0.021 0.000 1.529 29 W CB -1.436 28.043 29.460 0.032 0.000 1.115 29 W HN -0.144 nan 8.180 nan 0.000 0.659 30 Q N 3.065 122.858 119.800 -0.011 0.000 2.271 30 Q HA 0.291 4.631 4.340 0.000 0.000 0.273 30 Q C -0.206 175.912 176.000 0.196 0.000 1.051 30 Q CA -0.116 55.739 55.803 0.086 0.000 0.901 30 Q CB 0.906 29.590 28.738 -0.091 0.000 1.174 30 Q HN 0.250 nan 8.270 nan 0.000 0.385 31 V N 0.871 120.932 119.914 0.245 0.000 3.046 31 V HA 0.845 4.965 4.120 0.000 0.000 0.316 31 V C -0.574 175.690 176.094 0.283 0.000 1.104 31 V CA -0.836 61.606 62.300 0.236 0.000 1.006 31 V CB 2.025 33.941 31.823 0.156 0.000 1.058 31 V HN 0.694 nan 8.190 nan 0.000 0.440 32 S N 1.790 117.575 115.700 0.141 0.000 2.473 32 S HA 0.737 5.207 4.470 0.000 0.000 0.307 32 S C -0.795 173.719 174.600 -0.143 0.000 1.094 32 S CA -0.733 57.480 58.200 0.023 0.000 1.070 32 S CB 0.733 63.770 63.200 -0.272 0.000 1.019 32 S HN 0.759 nan 8.310 nan 0.000 0.480 33 L N 4.693 125.698 121.223 -0.365 0.000 2.265 33 L HA 0.541 4.881 4.340 0.000 0.000 0.289 33 L C 0.164 176.609 176.870 -0.708 0.000 1.033 33 L CA -0.418 54.095 54.840 -0.545 0.000 0.814 33 L CB 1.281 42.847 42.059 -0.821 0.000 1.203 33 L HN 0.643 nan 8.230 nan 0.000 0.423 34 Q N 1.286 120.951 119.800 -0.225 0.000 2.433 34 Q HA 0.300 4.640 4.340 0.000 0.000 0.279 34 Q C -1.065 175.118 176.000 0.304 0.000 1.105 34 Q CA -0.994 54.838 55.803 0.049 0.000 0.815 34 Q CB 2.865 31.598 28.738 -0.008 0.000 1.403 34 Q HN 0.658 nan 8.270 nan 0.000 0.435 35 D N 0.334 120.947 120.400 0.355 0.000 2.440 35 D HA 0.000 4.640 4.640 0.000 0.000 0.269 35 D C 0.520 176.897 176.300 0.129 0.000 1.249 35 D CA -0.349 53.780 54.000 0.214 0.000 1.055 35 D CB 0.542 41.426 40.800 0.141 0.000 1.104 35 D HN 0.409 nan 8.370 nan 0.000 0.561 36 K N -1.100 119.345 120.400 0.075 0.000 2.525 36 K HA -0.035 4.285 4.320 0.000 0.000 0.192 36 K C 1.035 177.663 176.600 0.047 0.000 1.029 36 K CA 0.591 56.908 56.287 0.050 0.000 1.029 36 K CB -0.926 31.591 32.500 0.028 0.000 0.814 36 K HN 0.558 nan 8.250 nan 0.000 0.503 37 T N -2.745 111.849 114.554 0.067 0.000 3.186 37 T HA 0.331 4.681 4.350 0.000 0.000 0.257 37 T C 1.152 175.904 174.700 0.087 0.000 1.029 37 T CA 0.149 62.288 62.100 0.065 0.000 0.916 37 T CB -0.070 68.834 68.868 0.060 0.000 1.041 37 T HN 0.378 nan 8.240 nan 0.000 0.562 38 G N 1.252 110.102 108.800 0.084 0.000 2.148 38 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 38 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 38 G C -0.197 174.755 174.900 0.085 0.000 0.981 38 G CA -0.067 45.064 45.100 0.051 0.000 0.670 38 G HN 0.660 nan 8.290 nan 0.000 0.528 39 F N 2.458 122.428 119.950 0.034 0.000 2.438 39 F HA 0.561 5.089 4.527 0.000 0.000 0.360 39 F C 0.926 176.796 175.800 0.118 0.000 1.118 39 F CA -0.978 57.062 58.000 0.067 0.000 1.164 39 F CB 0.316 39.358 39.000 0.071 0.000 1.131 39 F HN 0.313 nan 8.300 nan 0.000 0.527 40 H N 6.782 125.567 119.070 -0.475 0.000 2.848 40 H HA 0.179 4.736 4.556 0.000 0.000 0.317 40 H C 0.031 175.227 175.328 -0.221 0.000 1.046 40 H CA 0.204 56.028 56.048 -0.373 0.000 1.470 40 H CB 0.383 29.857 29.762 -0.481 0.000 1.483 40 H HN 0.608 nan 8.280 nan 0.000 0.548 41 F N 0.949 120.537 119.950 -0.604 0.000 2.831 41 F HA 0.436 4.963 4.527 0.000 0.000 0.334 41 F C -0.387 175.189 175.800 -0.372 0.000 1.071 41 F CA -0.730 57.098 58.000 -0.286 0.000 1.172 41 F CB -0.074 38.938 39.000 0.019 0.000 1.054 41 F HN 0.427 nan 8.300 nan 0.000 0.572 42 c N 0.466 118.433 118.600 -1.056 0.000 3.321 42 c HA 0.797 5.367 4.570 0.000 0.000 0.329 42 c C 0.723 174.586 174.090 -0.378 0.000 1.394 42 c CA -0.505 55.523 56.329 -0.501 0.000 1.291 42 c CB 1.199 43.512 42.510 -0.329 0.000 1.606 42 c HN 0.669 nan 8.230 nan 0.000 0.463 43 G N -0.245 108.539 108.800 -0.027 0.000 2.568 43 G HA2 0.816 4.777 3.960 0.000 0.000 0.293 43 G HA3 0.816 4.777 3.960 0.000 0.000 0.293 43 G C -0.279 174.644 174.900 0.039 0.000 1.347 43 G CA 0.180 45.354 45.100 0.122 0.000 1.039 43 G HN 1.432 nan 8.290 nan 0.000 0.523 44 G N -2.060 106.802 108.800 0.104 0.000 2.550 44 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 44 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 44 G C -1.425 173.574 174.900 0.165 0.000 1.402 44 G CA -0.254 44.908 45.100 0.104 0.000 0.784 44 G HN 0.948 nan 8.290 nan 0.000 0.482 45 S N -0.585 115.220 115.700 0.176 0.000 2.547 45 S HA 0.543 5.013 4.470 0.000 0.000 0.281 45 S C -0.398 174.339 174.600 0.229 0.000 1.118 45 S CA -0.554 57.791 58.200 0.242 0.000 0.947 45 S CB 1.633 64.954 63.200 0.201 0.000 1.053 45 S HN 0.597 nan 8.310 nan 0.000 0.482 46 L N 3.472 124.862 121.223 0.279 0.000 2.455 46 L HA 0.300 4.640 4.340 0.000 0.000 0.272 46 L C 1.229 178.249 176.870 0.248 0.000 1.174 46 L CA 0.051 55.063 54.840 0.286 0.000 0.869 46 L CB 0.295 42.549 42.059 0.325 0.000 1.130 46 L HN 0.777 nan 8.230 nan 0.000 0.474 47 I N 0.040 120.758 120.570 0.246 0.000 4.139 47 I HA 0.278 4.448 4.170 0.000 0.000 0.335 47 I C 0.379 176.633 176.117 0.228 0.000 1.327 47 I CA -0.191 61.212 61.300 0.171 0.000 1.112 47 I CB -0.062 37.995 38.000 0.095 0.000 1.058 47 I HN 0.790 nan 8.210 nan 0.000 0.396 48 N N 0.483 119.390 118.700 0.345 0.000 3.413 48 N HA 0.066 4.806 4.740 0.000 0.000 0.273 48 N C -0.567 175.130 175.510 0.312 0.000 1.458 48 N CA -0.540 52.723 53.050 0.354 0.000 0.860 48 N CB 0.879 39.491 38.487 0.209 0.000 1.556 48 N HN -0.162 nan 8.380 nan 0.000 0.475 49 E N -0.147 120.012 120.200 -0.068 0.000 2.265 49 E HA 0.014 4.364 4.350 0.000 0.000 0.196 49 E C 0.607 177.187 176.600 -0.033 0.000 0.996 49 E CA 1.302 57.538 56.400 -0.273 0.000 0.832 49 E CB -0.079 29.347 29.700 -0.458 0.000 0.756 49 E HN 0.360 nan 8.360 nan 0.000 0.491 50 N N -1.384 117.348 118.700 0.053 0.000 2.197 50 N HA 0.063 4.803 4.740 0.000 0.000 0.201 50 N C -0.850 174.513 175.510 -0.244 0.000 1.148 50 N CA 0.165 53.155 53.050 -0.099 0.000 0.883 50 N CB 0.605 39.012 38.487 -0.134 0.000 1.012 50 N HN 0.053 nan 8.380 nan 0.000 0.507 51 W N 0.391 121.722 121.300 0.052 0.000 2.915 51 W HA 0.567 5.227 4.660 0.000 0.000 0.337 51 W C -0.585 175.987 176.519 0.089 0.000 1.102 51 W CA -0.552 56.826 57.345 0.055 0.000 1.224 51 W CB 1.354 30.820 29.460 0.010 0.000 1.416 51 W HN -0.449 nan 8.180 nan 0.000 0.503 52 V N 3.140 123.254 119.914 0.334 0.000 2.735 52 V HA 0.584 4.705 4.120 0.000 0.000 0.310 52 V C -0.959 175.287 176.094 0.254 0.000 1.061 52 V CA -1.196 61.254 62.300 0.249 0.000 0.913 52 V CB 1.995 33.920 31.823 0.171 0.000 1.005 52 V HN 0.330 nan 8.190 nan 0.000 0.428 53 V N 4.145 124.180 119.914 0.202 0.000 2.483 53 V HA 0.881 5.001 4.120 0.000 0.000 0.295 53 V C -0.183 175.996 176.094 0.140 0.000 1.035 53 V CA 0.547 62.958 62.300 0.183 0.000 0.896 53 V CB 1.803 33.718 31.823 0.153 0.000 0.986 53 V HN 1.098 nan 8.190 nan 0.000 0.447 54 T N 4.379 119.006 114.554 0.123 0.000 2.647 54 T HA 0.780 5.130 4.350 0.000 0.000 0.295 54 T C -0.610 174.106 174.700 0.026 0.000 1.126 54 T CA 0.057 62.193 62.100 0.060 0.000 1.040 54 T CB 1.613 70.500 68.868 0.031 0.000 1.472 54 T HN 1.405 nan 8.240 nan 0.000 0.500 55 A N 0.418 123.207 122.820 -0.052 0.000 2.310 55 A HA 0.746 5.066 4.320 0.000 0.000 0.299 55 A C 1.361 178.813 177.584 -0.219 0.000 1.147 55 A CA 0.183 52.151 52.037 -0.114 0.000 0.818 55 A CB 0.447 19.343 19.000 -0.175 0.000 1.096 55 A HN 1.175 nan 8.150 nan 0.000 0.495 56 A N 0.943 123.582 122.820 -0.301 0.000 1.968 56 A HA -0.094 4.226 4.320 0.000 0.000 0.217 56 A C 1.732 178.991 177.584 -0.540 0.000 1.169 56 A CA 1.562 53.295 52.037 -0.507 0.000 0.638 56 A CB -0.880 17.574 19.000 -0.911 0.000 0.812 56 A HN 1.075 nan 8.150 nan 0.000 0.446 57 H N -1.679 117.146 119.070 -0.408 0.000 2.561 57 H HA -0.045 4.511 4.556 0.000 0.000 0.278 57 H C 1.602 176.927 175.328 -0.006 0.000 1.014 57 H CA 1.241 57.218 56.048 -0.117 0.000 1.211 57 H CB -0.753 29.045 29.762 0.060 0.000 1.365 57 H HN 0.400 nan 8.280 nan 0.000 0.594 58 c N 0.968 119.303 118.600 -0.441 0.000 2.432 58 c HA 0.109 4.679 4.570 0.000 0.000 0.282 58 c C 2.019 176.131 174.090 0.037 0.000 1.388 58 c CA 1.048 57.299 56.329 -0.130 0.000 1.777 58 c CB -1.147 41.334 42.510 -0.049 0.000 1.882 58 c HN 0.927 nan 8.230 nan 0.000 0.520 59 G N 0.696 109.488 108.800 -0.013 0.000 2.246 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.273 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.273 59 G C 0.046 174.950 174.900 0.007 0.000 1.055 59 G CA 0.291 45.387 45.100 -0.007 0.000 0.851 59 G HN 0.413 nan 8.290 nan 0.000 0.500 60 V N 0.825 120.789 119.914 0.084 0.000 2.872 60 V HA 0.559 4.679 4.120 0.000 0.000 0.307 60 V C 1.245 177.378 176.094 0.064 0.000 1.072 60 V CA 0.881 63.266 62.300 0.141 0.000 1.148 60 V CB 1.164 33.083 31.823 0.159 0.000 0.954 60 V HN 0.977 nan 8.190 nan 0.000 0.490 61 T N -0.584 114.004 114.554 0.056 0.000 2.858 61 T HA 0.332 4.682 4.350 0.000 0.000 0.285 61 T C 0.882 175.598 174.700 0.027 0.000 1.052 61 T CA 0.114 62.225 62.100 0.018 0.000 1.009 61 T CB 1.563 70.425 68.868 -0.010 0.000 1.241 61 T HN 0.742 nan 8.240 nan 0.000 0.542 62 T N -1.703 112.852 114.554 0.002 0.000 3.160 62 T HA 0.085 4.435 4.350 0.000 0.000 0.257 62 T C 1.583 176.286 174.700 0.005 0.000 1.147 62 T CA 0.543 62.642 62.100 -0.002 0.000 1.064 62 T CB -0.582 68.273 68.868 -0.022 0.000 0.949 62 T HN 0.429 nan 8.240 nan 0.000 0.526 63 S N 1.147 116.853 115.700 0.009 0.000 2.528 63 S HA 0.111 4.581 4.470 0.000 0.000 0.219 63 S C 0.483 175.106 174.600 0.038 0.000 0.985 63 S CA -0.199 58.008 58.200 0.012 0.000 0.914 63 S CB -0.066 63.133 63.200 -0.002 0.000 0.776 63 S HN 0.586 nan 8.310 nan 0.000 0.526 64 D N 1.645 122.087 120.400 0.069 0.000 2.358 64 D HA 0.362 5.002 4.640 0.000 0.000 0.244 64 D C 0.138 176.491 176.300 0.087 0.000 1.163 64 D CA -0.047 54.032 54.000 0.133 0.000 0.945 64 D CB 1.356 42.313 40.800 0.261 0.000 1.152 64 D HN 0.155 nan 8.370 nan 0.000 0.451 65 V N -2.060 117.900 119.914 0.078 0.000 2.823 65 V HA 0.603 4.723 4.120 0.000 0.000 0.312 65 V C -0.441 175.655 176.094 0.002 0.000 1.072 65 V CA -0.880 61.440 62.300 0.032 0.000 0.937 65 V CB 1.839 33.676 31.823 0.023 0.000 1.013 65 V HN 0.198 nan 8.190 nan 0.000 0.430 66 V N 4.212 124.128 119.914 0.002 0.000 2.407 66 V HA 0.523 4.643 4.120 0.000 0.000 0.278 66 V C -0.038 176.058 176.094 0.004 0.000 1.037 66 V CA -0.323 61.976 62.300 -0.002 0.000 0.900 66 V CB 1.523 33.362 31.823 0.026 0.000 0.983 66 V HN 0.792 nan 8.190 nan 0.000 0.459 67 V N 4.570 124.478 119.914 -0.011 0.000 2.448 67 V HA 0.814 4.934 4.120 0.000 0.000 0.295 67 V C 0.301 176.420 176.094 0.042 0.000 1.025 67 V CA -0.416 61.881 62.300 -0.005 0.000 0.859 67 V CB 1.582 33.367 31.823 -0.064 0.000 0.988 67 V HN 0.982 nan 8.190 nan 0.000 0.431 68 A N 3.169 126.029 122.820 0.067 0.000 2.356 68 A HA 0.829 5.149 4.320 0.000 0.000 0.323 68 A C 0.961 178.603 177.584 0.097 0.000 1.119 68 A CA 0.039 52.139 52.037 0.105 0.000 0.790 68 A CB 1.393 20.466 19.000 0.122 0.000 1.273 68 A HN 2.021 nan 8.150 nan 0.000 0.452 69 G N 0.107 108.973 108.800 0.111 0.000 2.157 69 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 69 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 69 G C 0.110 175.086 174.900 0.128 0.000 0.979 69 G CA 0.560 45.716 45.100 0.092 0.000 0.650 69 G HN 1.065 nan 8.290 nan 0.000 0.529 70 E N -0.918 119.390 120.200 0.181 0.000 2.313 70 E HA 0.677 5.027 4.350 0.000 0.000 0.272 70 E C 0.711 177.567 176.600 0.427 0.000 1.038 70 E CA -0.840 55.689 56.400 0.216 0.000 0.863 70 E CB 0.456 30.191 29.700 0.058 0.000 1.060 70 E HN 0.240 nan 8.360 nan 0.000 0.402 71 F N 2.540 122.623 119.950 0.222 0.000 2.463 71 F HA 0.272 4.799 4.527 0.000 0.000 0.271 71 F C -0.028 175.969 175.800 0.328 0.000 0.888 71 F CA -0.025 58.126 58.000 0.252 0.000 1.149 71 F CB 0.593 39.645 39.000 0.088 0.000 1.071 71 F HN 0.412 nan 8.300 nan 0.000 0.802 72 D N 1.279 121.618 120.400 -0.103 0.000 2.427 72 D HA 0.177 4.818 4.640 0.000 0.000 0.226 72 D C 0.280 176.506 176.300 -0.123 0.000 1.076 72 D CA -0.011 53.839 54.000 -0.251 0.000 0.849 72 D CB 1.572 42.306 40.800 -0.110 0.000 1.052 72 D HN 0.411 nan 8.370 nan 0.000 0.515 73 Q N 1.793 121.478 119.800 -0.193 0.000 2.488 73 Q HA 0.042 4.382 4.340 0.000 0.000 0.211 73 Q C 1.553 177.455 176.000 -0.164 0.000 0.967 73 Q CA 0.489 56.133 55.803 -0.265 0.000 0.926 73 Q CB 0.465 28.910 28.738 -0.488 0.000 0.992 73 Q HN 0.542 nan 8.270 nan 0.000 0.506 74 G N 0.207 108.937 108.800 -0.117 0.000 2.985 74 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 74 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 74 G C 0.280 175.153 174.900 -0.045 0.000 1.165 74 G CA -0.080 44.977 45.100 -0.073 0.000 0.776 74 G HN 0.150 nan 8.290 nan 0.000 0.541 75 S N -0.096 115.581 115.700 -0.038 0.000 2.525 75 S HA 0.474 4.944 4.470 0.000 0.000 0.290 75 S C 1.011 175.606 174.600 -0.009 0.000 1.152 75 S CA 0.201 58.397 58.200 -0.008 0.000 1.072 75 S CB 1.647 64.861 63.200 0.023 0.000 1.027 75 S HN 0.278 nan 8.310 nan 0.000 0.500 76 S N 1.810 117.509 115.700 -0.002 0.000 2.663 76 S HA 0.156 4.626 4.470 0.000 0.000 0.243 76 S C 0.861 175.465 174.600 0.007 0.000 1.009 76 S CA 0.146 58.344 58.200 -0.003 0.000 0.988 76 S CB -0.153 63.044 63.200 -0.005 0.000 0.896 76 S HN 0.783 nan 8.310 nan 0.000 0.502 77 S N 0.146 115.855 115.700 0.015 0.000 2.539 77 S HA 0.270 4.740 4.470 0.000 0.000 0.221 77 S C 0.178 174.794 174.600 0.027 0.000 0.987 77 S CA -0.539 57.672 58.200 0.019 0.000 0.929 77 S CB -0.188 63.024 63.200 0.020 0.000 0.832 77 S HN 0.537 nan 8.310 nan 0.000 0.492 78 E N 1.984 122.205 120.200 0.035 0.000 2.383 78 E HA 0.182 4.532 4.350 0.000 0.000 0.264 78 E C -0.454 176.167 176.600 0.035 0.000 1.050 78 E CA -0.266 56.162 56.400 0.046 0.000 0.896 78 E CB 0.614 30.356 29.700 0.071 0.000 0.982 78 E HN 0.235 nan 8.360 nan 0.000 0.424 79 K N 3.427 123.848 120.400 0.035 0.000 2.292 79 K HA 0.124 4.444 4.320 0.000 0.000 0.290 79 K C -0.716 175.906 176.600 0.038 0.000 1.083 79 K CA -0.371 55.935 56.287 0.031 0.000 0.918 79 K CB -0.052 32.464 32.500 0.027 0.000 1.089 79 K HN 0.290 nan 8.250 nan 0.000 0.473 80 I N 0.302 120.892 120.570 0.033 0.000 3.067 80 I HA 0.425 4.595 4.170 0.000 0.000 0.312 80 I C -1.084 175.054 176.117 0.035 0.000 1.073 80 I CA -1.186 60.136 61.300 0.037 0.000 1.016 80 I CB 1.531 39.544 38.000 0.022 0.000 1.227 80 I HN 0.503 nan 8.210 nan 0.000 0.456 81 Q N 1.533 121.358 119.800 0.042 0.000 2.321 81 Q HA 0.526 4.866 4.340 0.000 0.000 0.270 81 Q C -1.254 174.765 176.000 0.032 0.000 1.032 81 Q CA -0.739 55.089 55.803 0.041 0.000 0.784 81 Q CB 2.611 31.386 28.738 0.062 0.000 1.264 81 Q HN 0.486 nan 8.270 nan 0.000 0.448 82 K N 3.521 123.933 120.400 0.020 0.000 2.316 82 K HA 0.454 4.774 4.320 0.000 0.000 0.267 82 K C -0.876 175.733 176.600 0.014 0.000 1.025 82 K CA -0.288 56.006 56.287 0.012 0.000 0.896 82 K CB 0.969 33.472 32.500 0.005 0.000 1.124 82 K HN 0.417 nan 8.250 nan 0.000 0.451 83 L N 2.827 124.060 121.223 0.016 0.000 2.334 83 L HA 0.436 4.776 4.340 0.000 0.000 0.276 83 L C -0.005 176.867 176.870 0.004 0.000 1.014 83 L CA -0.998 53.849 54.840 0.011 0.000 0.815 83 L CB 1.608 43.680 42.059 0.022 0.000 1.268 83 L HN 0.350 nan 8.230 nan 0.000 0.428 84 K N 2.105 122.502 120.400 -0.005 0.000 2.154 84 K HA 0.508 4.828 4.320 0.000 0.000 0.264 84 K C -0.693 175.894 176.600 -0.021 0.000 1.008 84 K CA -0.263 56.019 56.287 -0.008 0.000 0.937 84 K CB 1.138 33.630 32.500 -0.012 0.000 1.002 84 K HN 0.396 nan 8.250 nan 0.000 0.469 85 I N 2.577 123.137 120.570 -0.016 0.000 2.315 85 I HA 0.104 4.274 4.170 0.000 0.000 0.291 85 I C 0.798 176.889 176.117 -0.043 0.000 1.006 85 I CA -0.105 61.179 61.300 -0.028 0.000 1.265 85 I CB 1.684 39.683 38.000 -0.001 0.000 1.387 85 I HN 0.785 nan 8.210 nan 0.000 0.475 86 A N 6.301 129.078 122.820 -0.072 0.000 1.943 86 A HA 0.160 4.480 4.320 0.000 0.000 0.213 86 A C 0.913 178.454 177.584 -0.072 0.000 1.181 86 A CA 0.940 52.935 52.037 -0.070 0.000 0.653 86 A CB 0.324 19.272 19.000 -0.086 0.000 0.833 86 A HN 0.685 nan 8.150 nan 0.000 0.451 87 K N -0.710 119.643 120.400 -0.078 0.000 2.562 87 K HA 0.509 4.829 4.320 0.000 0.000 0.267 87 K C -2.132 174.407 176.600 -0.102 0.000 0.938 87 K CA -0.436 55.770 56.287 -0.134 0.000 0.840 87 K CB 2.309 34.689 32.500 -0.198 0.000 1.390 87 K HN -0.035 nan 8.250 nan 0.000 0.428 88 V N 4.034 123.838 119.914 -0.184 0.000 2.398 88 V HA 0.499 4.619 4.120 0.000 0.000 0.286 88 V C -0.960 175.041 176.094 -0.154 0.000 1.026 88 V CA -0.538 61.738 62.300 -0.039 0.000 0.868 88 V CB 0.904 32.724 31.823 -0.006 0.000 0.982 88 V HN 0.545 nan 8.190 nan 0.000 0.443 89 F N 3.990 124.067 119.950 0.212 0.000 2.430 89 F HA 0.482 5.009 4.527 0.000 0.000 0.362 89 F C 0.244 176.263 175.800 0.365 0.000 1.103 89 F CA -0.594 57.577 58.000 0.286 0.000 1.045 89 F CB 1.358 40.545 39.000 0.311 0.000 1.276 89 F HN 0.339 nan 8.300 nan 0.000 0.444 90 K N 2.690 123.311 120.400 0.369 0.000 2.143 90 K HA 0.200 4.520 4.320 0.000 0.000 0.272 90 K C 0.142 176.871 176.600 0.215 0.000 1.001 90 K CA -0.659 55.769 56.287 0.235 0.000 0.915 90 K CB 0.735 33.297 32.500 0.104 0.000 1.047 90 K HN 0.497 nan 8.250 nan 0.000 0.458 91 N N 1.869 120.502 118.700 -0.112 0.000 2.483 91 N HA -0.084 4.656 4.740 0.000 0.000 0.264 91 N C 0.548 175.990 175.510 -0.114 0.000 1.197 91 N CA 0.383 53.147 53.050 -0.476 0.000 0.927 91 N CB 1.083 39.014 38.487 -0.926 0.000 1.065 91 N HN 0.753 nan 8.380 nan 0.000 0.461 92 S N 3.305 118.985 115.700 -0.033 0.000 2.515 92 S HA 0.013 4.483 4.470 0.000 0.000 0.231 92 S C 0.945 175.545 174.600 -0.001 0.000 0.987 92 S CA 0.628 58.852 58.200 0.040 0.000 0.936 92 S CB 0.040 63.294 63.200 0.090 0.000 0.766 92 S HN 0.627 nan 8.310 nan 0.000 0.528 93 K N 0.231 120.592 120.400 -0.066 0.000 2.404 93 K HA 0.131 4.451 4.320 0.000 0.000 0.194 93 K C 0.026 176.612 176.600 -0.023 0.000 1.023 93 K CA -0.386 55.869 56.287 -0.053 0.000 1.094 93 K CB -0.096 32.358 32.500 -0.076 0.000 0.841 93 K HN 0.540 nan 8.250 nan 0.000 0.523 94 Y N 3.044 123.267 120.300 -0.128 0.000 2.805 94 Y HA -0.070 4.480 4.550 0.000 0.000 0.337 94 Y C -0.058 175.804 175.900 -0.062 0.000 1.252 94 Y CA -0.145 57.901 58.100 -0.091 0.000 1.515 94 Y CB 0.280 38.696 38.460 -0.073 0.000 1.305 94 Y HN -0.020 nan 8.280 nan 0.000 0.600 95 N N 2.822 121.068 118.700 -0.756 0.000 2.352 95 N HA 0.099 4.839 4.740 0.000 0.000 0.291 95 N C -0.133 174.778 175.510 -0.999 0.000 1.040 95 N CA 0.180 52.803 53.050 -0.711 0.000 0.864 95 N CB 1.784 40.066 38.487 -0.343 0.000 1.440 95 N HN 0.746 nan 8.380 nan 0.000 0.483 96 S N 3.074 118.273 115.700 -0.836 0.000 2.561 96 S HA -0.001 4.469 4.470 0.000 0.000 0.225 96 S C 1.634 176.053 174.600 -0.302 0.000 0.977 96 S CA 0.056 57.959 58.200 -0.496 0.000 0.926 96 S CB 0.032 63.112 63.200 -0.200 0.000 0.769 96 S HN 0.628 nan 8.310 nan 0.000 0.533 97 L N 1.793 122.839 121.223 -0.295 0.000 2.189 97 L HA 0.008 4.349 4.340 0.000 0.000 0.199 97 L C 2.744 179.437 176.870 -0.295 0.000 1.074 97 L CA 1.747 56.442 54.840 -0.242 0.000 0.783 97 L CB -0.750 41.196 42.059 -0.189 0.000 0.955 97 L HN 0.570 nan 8.230 nan 0.000 0.460 98 T N -2.714 111.671 114.554 -0.282 0.000 3.023 98 T HA 0.021 4.371 4.350 0.000 0.000 0.266 98 T C 1.245 175.729 174.700 -0.361 0.000 1.093 98 T CA 0.616 62.543 62.100 -0.288 0.000 1.129 98 T CB -0.163 68.593 68.868 -0.186 0.000 0.899 98 T HN 0.411 nan 8.240 nan 0.000 0.491 99 I N 0.669 121.057 120.570 -0.304 0.000 5.719 99 I HA -0.219 3.951 4.170 0.000 0.000 0.126 99 I C 0.199 176.332 176.117 0.027 0.000 1.816 99 I CA 0.017 61.218 61.300 -0.165 0.000 2.038 99 I CB -2.583 35.184 38.000 -0.389 0.000 3.381 99 I HN 0.486 nan 8.210 nan 0.000 0.169 100 N N 2.364 121.056 118.700 -0.013 0.000 2.530 100 N HA 0.192 4.932 4.740 0.000 0.000 0.277 100 N C 0.513 176.090 175.510 0.111 0.000 1.168 100 N CA -0.182 52.902 53.050 0.056 0.000 0.979 100 N CB 0.460 38.946 38.487 -0.002 0.000 1.141 100 N HN 0.297 nan 8.380 nan 0.000 0.459 101 N N 1.636 120.391 118.700 0.092 0.000 2.758 101 N HA -0.193 4.547 4.740 0.000 0.000 0.248 101 N C -1.283 174.287 175.510 0.099 0.000 1.076 101 N CA 0.593 53.669 53.050 0.045 0.000 0.696 101 N CB -1.084 37.389 38.487 -0.024 0.000 0.979 101 N HN 0.656 nan 8.380 nan 0.000 0.550 102 D N 1.299 121.782 120.400 0.139 0.000 2.545 102 D HA 0.391 5.031 4.640 0.000 0.000 0.227 102 D C 0.097 176.376 176.300 -0.034 0.000 1.150 102 D CA 0.127 54.172 54.000 0.075 0.000 1.046 102 D CB -0.255 40.672 40.800 0.212 0.000 1.098 102 D HN 0.512 nan 8.370 nan 0.000 0.502 103 I N 0.691 121.188 120.570 -0.122 0.000 2.752 103 I HA 0.372 4.542 4.170 0.000 0.000 0.295 103 I C -1.295 174.799 176.117 -0.037 0.000 1.219 103 I CA -0.288 60.982 61.300 -0.050 0.000 1.030 103 I CB 2.228 40.224 38.000 -0.006 0.000 1.259 103 I HN -0.062 nan 8.210 nan 0.000 0.423 104 T N 6.760 121.381 114.554 0.111 0.000 2.903 104 T HA 0.597 4.948 4.350 0.000 0.000 0.299 104 T C -1.098 173.823 174.700 0.370 0.000 1.093 104 T CA -0.493 61.755 62.100 0.247 0.000 1.002 104 T CB 1.894 70.831 68.868 0.115 0.000 1.127 104 T HN 0.369 nan 8.240 nan 0.000 0.488 105 L N 2.635 124.159 121.223 0.502 0.000 2.346 105 L HA 0.665 5.005 4.340 0.000 0.000 0.274 105 L C -1.027 176.156 176.870 0.522 0.000 1.007 105 L CA -0.976 54.150 54.840 0.476 0.000 0.818 105 L CB 1.533 43.830 42.059 0.396 0.000 1.284 105 L HN 0.372 nan 8.230 nan 0.000 0.424 106 L N 3.243 124.714 121.223 0.413 0.000 2.333 106 L HA 0.517 4.857 4.340 0.000 0.000 0.280 106 L C -0.321 176.552 176.870 0.005 0.000 1.004 106 L CA -0.571 54.408 54.840 0.231 0.000 0.820 106 L CB 1.744 43.879 42.059 0.127 0.000 1.247 106 L HN 0.494 nan 8.230 nan 0.000 0.416 107 K N 4.215 124.461 120.400 -0.257 0.000 2.211 107 K HA 0.567 4.887 4.320 0.000 0.000 0.275 107 K C -0.830 175.527 176.600 -0.404 0.000 1.024 107 K CA -0.590 55.177 56.287 -0.866 0.000 0.887 107 K CB 1.025 32.956 32.500 -0.948 0.000 1.084 107 K HN 0.544 nan 8.250 nan 0.000 0.463 108 L N 3.051 124.052 121.223 -0.369 0.000 2.395 108 L HA 0.131 4.471 4.340 0.000 0.000 0.269 108 L C 1.531 178.302 176.870 -0.165 0.000 1.133 108 L CA -0.407 54.322 54.840 -0.185 0.000 0.812 108 L CB 1.525 43.513 42.059 -0.117 0.000 1.125 108 L HN 0.821 nan 8.230 nan 0.000 0.452 109 S N -1.081 114.559 115.700 -0.100 0.000 2.446 109 S HA -0.006 4.464 4.470 0.000 0.000 0.225 109 S C 0.734 175.295 174.600 -0.065 0.000 1.016 109 S CA 0.170 58.323 58.200 -0.079 0.000 0.943 109 S CB -0.301 62.867 63.200 -0.053 0.000 0.786 109 S HN 0.777 nan 8.310 nan 0.000 0.508 110 T N 0.860 115.381 114.554 -0.055 0.000 2.807 110 T HA 0.798 5.148 4.350 0.000 0.000 0.279 110 T C -0.267 174.405 174.700 -0.047 0.000 0.993 110 T CA -0.667 61.408 62.100 -0.043 0.000 0.970 110 T CB 1.639 70.493 68.868 -0.024 0.000 0.950 110 T HN 0.354 nan 8.240 nan 0.000 0.441 111 A N 2.625 125.412 122.820 -0.054 0.000 2.477 111 A HA 0.636 4.956 4.320 0.000 0.000 0.246 111 A C 0.985 178.547 177.584 -0.037 0.000 1.078 111 A CA -0.385 51.612 52.037 -0.066 0.000 0.770 111 A CB -0.585 18.362 19.000 -0.090 0.000 1.011 111 A HN 1.434 nan 8.150 nan 0.000 0.494 112 A N 2.606 125.422 122.820 -0.007 0.000 2.507 112 A HA 0.454 4.774 4.320 0.000 0.000 0.235 112 A C 0.694 178.294 177.584 0.026 0.000 1.070 112 A CA 0.235 52.315 52.037 0.072 0.000 0.768 112 A CB -0.102 19.035 19.000 0.227 0.000 1.011 112 A HN 0.999 nan 8.150 nan 0.000 0.502 113 S N 1.757 117.519 115.700 0.105 0.000 2.410 113 S HA 0.489 4.959 4.470 0.000 0.000 0.304 113 S C -0.462 174.321 174.600 0.303 0.000 1.095 113 S CA -0.365 57.898 58.200 0.104 0.000 1.089 113 S CB -0.009 63.242 63.200 0.085 0.000 0.968 113 S HN 0.406 nan 8.310 nan 0.000 0.480 114 F N 3.207 123.187 119.950 0.050 0.000 2.506 114 F HA 0.428 4.955 4.527 0.000 0.000 0.351 114 F C 1.416 177.243 175.800 0.045 0.000 1.136 114 F CA -0.710 57.325 58.000 0.058 0.000 1.298 114 F CB 0.482 39.523 39.000 0.069 0.000 1.145 114 F HN 0.682 nan 8.300 nan 0.000 0.593 115 S N 1.624 117.429 115.700 0.175 0.000 2.873 115 S HA 0.277 4.748 4.470 0.000 0.000 0.303 115 S C 0.408 175.024 174.600 0.027 0.000 1.222 115 S CA -0.807 57.447 58.200 0.091 0.000 0.923 115 S CB 1.520 64.766 63.200 0.075 0.000 1.286 115 S HN 0.497 nan 8.310 nan 0.000 0.571 116 Q N 0.611 120.414 119.800 0.005 0.000 2.084 116 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 116 Q C 1.727 177.689 176.000 -0.064 0.000 0.978 116 Q CA 2.107 57.892 55.803 -0.030 0.000 0.844 116 Q CB -0.487 28.228 28.738 -0.037 0.000 0.898 116 Q HN 0.929 nan 8.270 nan 0.000 0.426 117 T N -3.603 110.922 114.554 -0.049 0.000 3.086 117 T HA 0.260 4.610 4.350 0.000 0.000 0.250 117 T C 0.274 174.935 174.700 -0.065 0.000 1.074 117 T CA -0.276 61.781 62.100 -0.071 0.000 0.988 117 T CB 0.462 69.307 68.868 -0.037 0.000 0.988 117 T HN -0.130 nan 8.240 nan 0.000 0.530 118 V N 2.489 122.370 119.914 -0.055 0.000 2.482 118 V HA 0.762 4.882 4.120 0.000 0.000 0.295 118 V C -0.415 175.488 176.094 -0.319 0.000 1.026 118 V CA -0.355 61.906 62.300 -0.066 0.000 0.856 118 V CB 1.256 33.128 31.823 0.083 0.000 1.001 118 V HN 0.729 nan 8.190 nan 0.000 0.424 119 S N 3.681 119.078 115.700 -0.505 0.000 2.655 119 S HA 0.903 5.373 4.470 0.000 0.000 0.266 119 S C -0.697 173.608 174.600 -0.492 0.000 1.149 119 S CA -0.249 57.286 58.200 -1.109 0.000 0.818 119 S CB 1.679 64.558 63.200 -0.535 0.000 1.130 119 S HN 1.451 nan 8.310 nan 0.000 0.476 120 A N 0.323 122.944 122.820 -0.332 0.000 2.295 120 A HA 0.824 5.144 4.320 0.000 0.000 0.318 120 A C 0.000 177.632 177.584 0.079 0.000 1.134 120 A CA -0.647 51.436 52.037 0.076 0.000 0.827 120 A CB 1.121 20.251 19.000 0.217 0.000 1.136 120 A HN 1.570 nan 8.150 nan 0.000 0.493 121 V N 1.216 121.046 119.914 -0.140 0.000 2.863 121 V HA 0.388 4.508 4.120 0.000 0.000 0.307 121 V C 0.110 176.029 176.094 -0.292 0.000 1.061 121 V CA -0.577 61.324 62.300 -0.665 0.000 1.024 121 V CB 1.045 32.148 31.823 -1.199 0.000 1.049 121 V HN 1.005 nan 8.190 nan 0.000 0.471 122 C N 5.883 125.030 119.300 -0.254 0.000 2.463 122 C HA 0.492 4.952 4.460 0.000 0.000 0.380 122 C C 0.273 175.210 174.990 -0.090 0.000 1.264 122 C CA -0.811 58.145 59.018 -0.104 0.000 2.161 122 C CB 0.062 27.770 27.740 -0.053 0.000 2.515 122 C HN 0.770 nan 8.230 nan 0.000 0.565 123 L N 4.928 126.123 121.223 -0.045 0.000 2.357 123 L HA 0.422 4.762 4.340 0.000 0.000 0.273 123 L C -1.601 175.277 176.870 0.013 0.000 1.080 123 L CA -1.128 53.696 54.840 -0.026 0.000 0.803 123 L CB 1.029 43.072 42.059 -0.026 0.000 1.174 123 L HN 0.517 nan 8.230 nan 0.000 0.443 124 P HA 0.160 nan 4.420 nan 0.000 0.279 124 P C -0.984 176.358 177.300 0.069 0.000 1.276 124 P CA -0.512 62.656 63.100 0.115 0.000 0.801 124 P CB 1.274 33.108 31.700 0.224 0.000 1.127 125 S N -1.072 114.666 115.700 0.063 0.000 2.654 125 S HA 0.499 4.969 4.470 0.000 0.000 0.283 125 S C 1.313 175.941 174.600 0.046 0.000 1.180 125 S CA -0.112 58.107 58.200 0.031 0.000 1.021 125 S CB 0.978 64.182 63.200 0.007 0.000 1.018 125 S HN 0.514 nan 8.310 nan 0.000 0.532 126 A N 1.886 124.728 122.820 0.036 0.000 2.076 126 A HA -0.011 4.309 4.320 0.000 0.000 0.220 126 A C 2.057 179.664 177.584 0.039 0.000 1.160 126 A CA 1.750 53.814 52.037 0.045 0.000 0.653 126 A CB -1.193 17.829 19.000 0.037 0.000 0.801 126 A HN 1.366 nan 8.150 nan 0.000 0.455 127 S N -0.430 115.281 115.700 0.018 0.000 2.556 127 S HA 0.107 4.577 4.470 0.000 0.000 0.216 127 S C -0.140 174.445 174.600 -0.025 0.000 0.970 127 S CA -0.471 57.729 58.200 0.000 0.000 0.912 127 S CB -0.166 63.027 63.200 -0.011 0.000 0.790 127 S HN 0.406 nan 8.310 nan 0.000 0.504 128 D N 2.986 123.374 120.400 -0.020 0.000 2.443 128 D HA 0.272 4.912 4.640 0.000 0.000 0.239 128 D C -0.537 175.667 176.300 -0.159 0.000 1.136 128 D CA 0.656 54.581 54.000 -0.126 0.000 0.879 128 D CB 0.732 41.480 40.800 -0.086 0.000 1.195 128 D HN 0.340 nan 8.370 nan 0.000 0.443 129 D N 0.398 120.594 120.400 -0.341 0.000 2.362 129 D HA 0.389 5.029 4.640 0.000 0.000 0.247 129 D C -1.418 174.600 176.300 -0.469 0.000 1.050 129 D CA -0.525 53.339 54.000 -0.227 0.000 0.839 129 D CB 0.639 41.355 40.800 -0.141 0.000 1.283 129 D HN 0.068 nan 8.370 nan 0.000 0.477 130 F N 2.000 121.943 119.950 -0.011 0.000 2.499 130 F HA 0.582 5.109 4.527 0.000 0.000 0.333 130 F C 0.558 176.351 175.800 -0.011 0.000 1.138 130 F CA -0.932 57.058 58.000 -0.016 0.000 0.945 130 F CB 1.805 40.793 39.000 -0.019 0.000 1.181 130 F HN 0.384 nan 8.300 nan 0.000 0.435 131 A N 2.274 125.150 122.820 0.094 0.000 2.351 131 A HA 0.703 5.023 4.320 0.000 0.000 0.257 131 A C 0.225 177.853 177.584 0.072 0.000 1.087 131 A CA -0.252 51.822 52.037 0.061 0.000 0.798 131 A CB 0.174 19.188 19.000 0.025 0.000 1.033 131 A HN 0.930 nan 8.150 nan 0.000 0.488 132 A N 0.386 123.239 122.820 0.055 0.000 2.511 132 A HA 0.483 4.803 4.320 0.000 0.000 0.242 132 A C 1.605 179.213 177.584 0.039 0.000 1.069 132 A CA 0.848 52.913 52.037 0.047 0.000 0.763 132 A CB -0.667 18.359 19.000 0.044 0.000 1.001 132 A HN 2.738 nan 8.150 nan 0.000 0.498 133 G N 1.588 110.408 108.800 0.034 0.000 2.268 133 G HA2 -0.227 3.733 3.960 0.000 0.000 0.240 133 G HA3 -0.227 3.733 3.960 0.000 0.000 0.240 133 G C 0.583 175.502 174.900 0.032 0.000 1.010 133 G CA 0.429 45.547 45.100 0.030 0.000 0.618 133 G HN 1.280 nan 8.290 nan 0.000 0.516 134 T N 2.463 117.042 114.554 0.041 0.000 2.946 134 T HA 0.417 4.767 4.350 0.000 0.000 0.311 134 T C 0.561 175.286 174.700 0.040 0.000 1.063 134 T CA 1.148 63.278 62.100 0.050 0.000 1.139 134 T CB 0.970 69.888 68.868 0.083 0.000 0.994 134 T HN 0.284 nan 8.240 nan 0.000 0.547 135 T N 3.845 118.428 114.554 0.049 0.000 2.728 135 T HA 0.401 4.751 4.350 0.000 0.000 0.296 135 T C 0.266 175.017 174.700 0.085 0.000 0.940 135 T CA -0.585 61.547 62.100 0.053 0.000 1.013 135 T CB -0.110 68.796 68.868 0.063 0.000 0.912 135 T HN 0.688 nan 8.240 nan 0.000 0.484 136 c N 2.789 121.419 118.600 0.052 0.000 2.857 136 c HA 0.863 5.433 4.570 0.000 0.000 0.397 136 c C 0.050 174.164 174.090 0.040 0.000 1.558 136 c CA -0.655 55.727 56.329 0.088 0.000 1.694 136 c CB 1.540 44.033 42.510 -0.028 0.000 2.120 136 c HN 0.586 nan 8.230 nan 0.000 0.475 137 V N 0.347 120.245 119.914 -0.025 0.000 2.735 137 V HA 0.712 4.832 4.120 0.000 0.000 0.310 137 V C -0.255 175.651 176.094 -0.313 0.000 1.061 137 V CA -0.144 62.039 62.300 -0.195 0.000 0.913 137 V CB 1.945 33.543 31.823 -0.375 0.000 1.005 137 V HN 0.953 nan 8.190 nan 0.000 0.428 138 T N 2.392 116.763 114.554 -0.305 0.000 2.876 138 T HA 0.769 5.119 4.350 0.000 0.000 0.289 138 T C -0.424 174.057 174.700 -0.365 0.000 1.014 138 T CA -0.080 61.853 62.100 -0.278 0.000 0.986 138 T CB 1.535 70.341 68.868 -0.102 0.000 1.021 138 T HN 1.041 nan 8.240 nan 0.000 0.458 139 T N 0.564 114.878 114.554 -0.399 0.000 2.916 139 T HA 0.957 5.307 4.350 0.000 0.000 0.292 139 T C 0.128 174.638 174.700 -0.316 0.000 1.064 139 T CA -0.346 61.474 62.100 -0.467 0.000 1.011 139 T CB 1.668 70.079 68.868 -0.762 0.000 1.152 139 T HN 1.239 nan 8.240 nan 0.000 0.510 140 G N -0.719 107.839 108.800 -0.403 0.000 2.337 140 G HA2 0.317 4.277 3.960 0.000 0.000 0.298 140 G HA3 0.317 4.277 3.960 0.000 0.000 0.298 140 G C -1.434 173.225 174.900 -0.402 0.000 1.335 140 G CA -0.898 44.011 45.100 -0.319 0.000 0.875 140 G HN 0.708 nan 8.290 nan 0.000 0.579 141 W N 1.474 122.649 121.300 -0.208 0.000 2.937 141 W HA 0.436 5.096 4.660 0.000 0.000 0.435 141 W C 1.046 177.431 176.519 -0.222 0.000 0.912 141 W CA -0.263 56.880 57.345 -0.338 0.000 2.209 141 W CB 0.807 29.842 29.460 -0.708 0.000 1.144 141 W HN 0.834 nan 8.180 nan 0.000 0.762 142 G N 0.790 109.649 108.800 0.099 0.000 2.684 142 G HA2 0.322 4.282 3.960 0.000 0.000 0.255 142 G HA3 0.322 4.282 3.960 0.000 0.000 0.255 142 G C 0.084 175.030 174.900 0.076 0.000 1.219 142 G CA -0.664 44.508 45.100 0.120 0.000 0.901 142 G HN 0.022 nan 8.290 nan 0.000 0.548 143 L N -0.394 120.884 121.223 0.091 0.000 2.506 143 L HA 0.073 4.413 4.340 0.000 0.000 0.281 143 L C 1.966 178.869 176.870 0.055 0.000 1.228 143 L CA 0.473 55.358 54.840 0.074 0.000 0.850 143 L CB 0.608 42.727 42.059 0.100 0.000 1.110 143 L HN 0.775 nan 8.230 nan 0.000 0.496 144 T N -1.369 113.208 114.554 0.039 0.000 3.069 144 T HA 0.285 4.635 4.350 0.000 0.000 0.252 144 T C 0.510 175.235 174.700 0.043 0.000 1.053 144 T CA -0.272 61.846 62.100 0.030 0.000 0.964 144 T CB 0.190 69.065 68.868 0.011 0.000 1.005 144 T HN 0.526 nan 8.240 nan 0.000 0.532 145 R N 0.033 120.566 120.500 0.054 0.000 2.561 145 R HA 0.350 4.690 4.340 0.000 0.000 0.266 145 R C 0.021 176.370 176.300 0.082 0.000 1.091 145 R CA -0.819 55.318 56.100 0.062 0.000 0.927 145 R CB 0.873 31.172 30.300 -0.000 0.000 1.240 145 R HN 0.256 nan 8.270 nan 0.000 0.449 146 Y N 0.280 120.603 120.300 0.039 0.000 2.403 146 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 146 Y C 1.455 177.383 175.900 0.046 0.000 1.143 146 Y CA 1.633 59.761 58.100 0.047 0.000 1.257 146 Y CB -0.082 38.408 38.460 0.051 0.000 0.984 146 Y HN 0.561 nan 8.280 nan 0.000 0.550 147 T N -2.206 111.979 114.554 -0.615 0.000 3.113 147 T HA 0.092 4.442 4.350 0.000 0.000 0.256 147 T C 0.346 174.941 174.700 -0.175 0.000 1.131 147 T CA -0.161 61.660 62.100 -0.465 0.000 1.074 147 T CB -0.853 67.702 68.868 -0.521 0.000 0.944 147 T HN 0.415 nan 8.240 nan 0.000 0.516 148 N N 0.691 119.335 118.700 -0.095 0.000 2.416 148 N HA 0.373 5.113 4.740 0.000 0.000 0.246 148 N C 1.230 176.741 175.510 0.002 0.000 1.260 148 N CA -0.030 53.001 53.050 -0.032 0.000 0.897 148 N CB 0.645 39.131 38.487 -0.003 0.000 1.110 148 N HN 0.292 nan 8.380 nan 0.000 0.439 149 A N 2.382 125.210 122.820 0.013 0.000 1.911 149 A HA 0.037 4.357 4.320 0.000 0.000 0.212 149 A C 0.538 178.163 177.584 0.068 0.000 1.189 149 A CA 0.853 52.914 52.037 0.040 0.000 0.639 149 A CB 0.108 19.127 19.000 0.031 0.000 0.839 149 A HN 0.652 nan 8.150 nan 0.000 0.449 150 N N 0.083 118.812 118.700 0.048 0.000 2.362 150 N HA 0.372 5.112 4.740 0.000 0.000 0.299 150 N C -0.542 174.981 175.510 0.021 0.000 1.170 150 N CA 0.151 53.228 53.050 0.044 0.000 0.825 150 N CB 1.396 39.898 38.487 0.026 0.000 1.299 150 N HN 0.343 nan 8.380 nan 0.000 0.502 151 T N -1.415 113.134 114.554 -0.008 0.000 2.868 151 T HA 0.344 4.694 4.350 0.000 0.000 0.292 151 T C -2.271 172.413 174.700 -0.028 0.000 1.028 151 T CA -1.178 60.915 62.100 -0.012 0.000 1.059 151 T CB 0.745 69.588 68.868 -0.043 0.000 0.991 151 T HN 0.300 nan 8.240 nan 0.000 0.531 152 P HA 0.258 nan 4.420 nan 0.000 0.272 152 P C -0.041 177.263 177.300 0.008 0.000 1.223 152 P CA -0.326 62.771 63.100 -0.005 0.000 0.784 152 P CB 0.814 32.510 31.700 -0.007 0.000 0.923 153 D N 0.859 121.241 120.400 -0.030 0.000 2.123 153 D HA -0.023 4.617 4.640 0.000 0.000 0.200 153 D C 0.801 177.097 176.300 -0.007 0.000 0.976 153 D CA 1.295 55.257 54.000 -0.062 0.000 0.831 153 D CB 0.181 40.926 40.800 -0.091 0.000 0.974 153 D HN 0.368 nan 8.370 nan 0.000 0.469 154 R N 0.528 120.960 120.500 -0.113 0.000 2.428 154 R HA 0.324 4.665 4.340 0.000 0.000 0.294 154 R C -0.318 175.770 176.300 -0.354 0.000 1.000 154 R CA -1.066 54.790 56.100 -0.406 0.000 0.960 154 R CB 1.521 31.475 30.300 -0.577 0.000 1.076 154 R HN -0.014 nan 8.270 nan 0.000 0.475 155 L N 3.262 124.147 121.223 -0.563 0.000 2.584 155 L HA -0.076 4.264 4.340 0.000 0.000 0.272 155 L C -0.239 176.393 176.870 -0.395 0.000 1.195 155 L CA 1.017 55.352 54.840 -0.841 0.000 0.920 155 L CB 0.271 41.936 42.059 -0.657 0.000 1.173 155 L HN 0.410 nan 8.230 nan 0.000 0.489 156 Q N 5.024 124.571 119.800 -0.420 0.000 2.205 156 Q HA 0.464 4.804 4.340 0.000 0.000 0.249 156 Q C -0.887 174.971 176.000 -0.236 0.000 0.948 156 Q CA -0.476 55.191 55.803 -0.226 0.000 0.895 156 Q CB 1.830 30.466 28.738 -0.170 0.000 1.249 156 Q HN 0.772 nan 8.270 nan 0.000 0.458 157 Q N -1.087 118.628 119.800 -0.141 0.000 2.418 157 Q HA 0.860 5.200 4.340 0.000 0.000 0.282 157 Q C -1.882 174.056 176.000 -0.104 0.000 1.044 157 Q CA -1.104 54.592 55.803 -0.178 0.000 0.813 157 Q CB 2.078 30.779 28.738 -0.061 0.000 1.428 157 Q HN 0.550 nan 8.270 nan 0.000 0.402 158 A N 1.186 123.932 122.820 -0.124 0.000 2.515 158 A HA 0.758 5.078 4.320 0.000 0.000 0.298 158 A C -1.060 176.486 177.584 -0.063 0.000 1.059 158 A CA -0.672 51.325 52.037 -0.065 0.000 0.698 158 A CB 2.327 21.297 19.000 -0.051 0.000 1.289 158 A HN 0.620 nan 8.150 nan 0.000 0.404 159 S N 0.446 116.138 115.700 -0.013 0.000 2.617 159 S HA 0.845 5.315 4.470 0.000 0.000 0.283 159 S C -0.463 174.132 174.600 -0.009 0.000 1.189 159 S CA -0.431 57.773 58.200 0.006 0.000 1.036 159 S CB 0.839 64.067 63.200 0.048 0.000 1.014 159 S HN 1.290 nan 8.310 nan 0.000 0.522 160 L N -0.612 120.602 121.223 -0.016 0.000 2.672 160 L HA 0.667 5.007 4.340 0.000 0.000 0.256 160 L C -3.282 173.569 176.870 -0.030 0.000 0.946 160 L CA -2.141 52.684 54.840 -0.024 0.000 0.889 160 L CB 2.113 44.148 42.059 -0.040 0.000 1.441 160 L HN 0.350 nan 8.230 nan 0.000 0.418 161 P HA 0.345 nan 4.420 nan 0.000 0.282 161 P C -0.695 176.584 177.300 -0.035 0.000 1.249 161 P CA -0.312 62.780 63.100 -0.013 0.000 0.806 161 P CB 1.374 33.077 31.700 0.005 0.000 0.984 162 L N 2.583 123.788 121.223 -0.030 0.000 2.439 162 L HA 0.297 4.637 4.340 0.000 0.000 0.269 162 L C 0.738 177.609 176.870 0.002 0.000 1.179 162 L CA -0.420 54.399 54.840 -0.035 0.000 0.828 162 L CB -0.110 41.941 42.059 -0.014 0.000 1.106 162 L HN 0.199 nan 8.230 nan 0.000 0.467 163 L N 1.120 122.349 121.223 0.010 0.000 2.322 163 L HA 0.492 4.832 4.340 0.000 0.000 0.269 163 L C 0.368 177.269 176.870 0.052 0.000 1.012 163 L CA -0.696 54.168 54.840 0.040 0.000 0.815 163 L CB 1.829 43.923 42.059 0.058 0.000 1.295 163 L HN 0.673 nan 8.230 nan 0.000 0.438 164 S N -0.852 114.886 115.700 0.064 0.000 2.617 164 S HA 0.175 4.645 4.470 0.000 0.000 0.269 164 S C 0.616 175.263 174.600 0.079 0.000 1.292 164 S CA -0.650 57.589 58.200 0.065 0.000 1.010 164 S CB 1.082 64.318 63.200 0.060 0.000 0.944 164 S HN 0.662 nan 8.310 nan 0.000 0.536 165 N N 0.744 119.490 118.700 0.077 0.000 2.149 165 N HA -0.128 4.612 4.740 0.000 0.000 0.188 165 N C 1.404 176.974 175.510 0.100 0.000 1.019 165 N CA 1.545 54.649 53.050 0.091 0.000 0.857 165 N CB -0.358 38.178 38.487 0.082 0.000 0.997 165 N HN 0.660 nan 8.380 nan 0.000 0.426 166 T N 0.897 115.500 114.554 0.082 0.000 2.684 166 T HA -0.155 4.195 4.350 0.000 0.000 0.267 166 T C 1.690 176.444 174.700 0.089 0.000 1.036 166 T CA 1.180 63.325 62.100 0.076 0.000 1.148 166 T CB -0.375 68.527 68.868 0.056 0.000 0.863 166 T HN 0.266 nan 8.240 nan 0.000 0.436 167 N N 0.440 119.198 118.700 0.098 0.000 2.188 167 N HA -0.076 4.664 4.740 0.000 0.000 0.184 167 N C 2.066 177.705 175.510 0.215 0.000 1.018 167 N CA 0.907 54.032 53.050 0.124 0.000 0.858 167 N CB -0.938 37.624 38.487 0.125 0.000 0.989 167 N HN 0.396 nan 8.380 nan 0.000 0.426 168 c N 0.920 119.647 118.600 0.212 0.000 2.422 168 c HA 0.061 4.631 4.570 0.000 0.000 0.279 168 c C 2.291 176.581 174.090 0.332 0.000 1.305 168 c CA 0.691 57.194 56.329 0.290 0.000 1.757 168 c CB -0.956 41.676 42.510 0.203 0.000 1.962 168 c HN 0.427 nan 8.230 nan 0.000 0.499 169 K N 0.269 120.807 120.400 0.229 0.000 2.360 169 K HA -0.132 4.188 4.320 0.000 0.000 0.201 169 K C 1.980 178.665 176.600 0.142 0.000 1.046 169 K CA 1.194 57.602 56.287 0.202 0.000 0.945 169 K CB -0.043 32.539 32.500 0.138 0.000 0.750 169 K HN 0.572 nan 8.250 nan 0.000 0.464 170 K N -0.410 120.039 120.400 0.082 0.000 2.097 170 K HA -0.146 4.174 4.320 0.000 0.000 0.206 170 K C 1.550 178.043 176.600 -0.177 0.000 1.049 170 K CA 1.439 57.673 56.287 -0.088 0.000 0.933 170 K CB -0.034 32.333 32.500 -0.222 0.000 0.717 170 K HN 0.189 nan 8.250 nan 0.000 0.442 171 Y N -2.207 118.043 120.300 -0.083 0.000 2.389 171 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 171 Y C 1.297 177.015 175.900 -0.304 0.000 1.117 171 Y CA 0.387 58.318 58.100 -0.282 0.000 1.195 171 Y CB 0.036 38.197 38.460 -0.500 0.000 1.076 171 Y HN 0.082 nan 8.280 nan 0.000 0.548 172 W N -0.247 121.194 121.300 0.235 0.000 3.008 172 W HA 0.434 5.094 4.660 0.000 0.000 0.355 172 W C 1.416 178.035 176.519 0.166 0.000 1.095 172 W CA 0.375 57.847 57.345 0.211 0.000 1.738 172 W CB 0.350 29.953 29.460 0.238 0.000 1.091 172 W HN 0.191 nan 8.180 nan 0.000 0.574 173 G N 1.447 110.427 108.800 0.299 0.000 2.582 173 G HA2 -0.470 3.490 3.960 0.000 0.000 0.288 173 G HA3 -0.470 3.490 3.960 0.000 0.000 0.288 173 G C 0.968 175.990 174.900 0.203 0.000 1.247 173 G CA 1.413 46.634 45.100 0.203 0.000 0.972 173 G HN 0.285 nan 8.290 nan 0.000 0.557 174 T N -1.314 113.330 114.554 0.150 0.000 3.160 174 T HA 0.198 4.548 4.350 0.000 0.000 0.257 174 T C 1.838 176.609 174.700 0.118 0.000 1.147 174 T CA 1.602 63.771 62.100 0.115 0.000 1.064 174 T CB 0.011 68.922 68.868 0.072 0.000 0.949 174 T HN 0.667 nan 8.240 nan 0.000 0.526 175 K N 0.516 121.016 120.400 0.167 0.000 2.283 175 K HA 0.095 4.415 4.320 0.000 0.000 0.202 175 K C 0.366 177.102 176.600 0.227 0.000 1.048 175 K CA 0.417 56.788 56.287 0.140 0.000 0.948 175 K CB -0.076 32.519 32.500 0.157 0.000 0.742 175 K HN 0.375 nan 8.250 nan 0.000 0.458 176 I N 2.819 123.543 120.570 0.257 0.000 2.436 176 I HA 0.030 4.200 4.170 0.000 0.000 0.289 176 I C 0.349 176.556 176.117 0.149 0.000 1.083 176 I CA 0.117 61.550 61.300 0.222 0.000 1.372 176 I CB 0.412 38.536 38.000 0.206 0.000 1.408 176 I HN -0.026 nan 8.210 nan 0.000 0.516 177 K N 4.668 125.148 120.400 0.134 0.000 2.245 177 K HA 0.313 4.633 4.320 0.000 0.000 0.234 177 K C 0.539 177.188 176.600 0.082 0.000 1.021 177 K CA -0.794 55.548 56.287 0.092 0.000 0.898 177 K CB 0.853 33.398 32.500 0.074 0.000 1.163 177 K HN 0.252 nan 8.250 nan 0.000 0.459 178 D N 0.827 121.265 120.400 0.063 0.000 2.178 178 D HA -0.097 4.543 4.640 0.000 0.000 0.201 178 D C 0.968 177.305 176.300 0.061 0.000 0.980 178 D CA 1.272 55.307 54.000 0.058 0.000 0.842 178 D CB 0.018 40.846 40.800 0.047 0.000 0.948 178 D HN 0.582 nan 8.370 nan 0.000 0.472 179 A N -0.347 122.509 122.820 0.061 0.000 2.359 179 A HA 0.221 4.541 4.320 0.000 0.000 0.240 179 A C 0.594 178.224 177.584 0.077 0.000 1.306 179 A CA 0.018 52.092 52.037 0.062 0.000 0.898 179 A CB -0.401 18.627 19.000 0.047 0.000 0.956 179 A HN 0.096 nan 8.150 nan 0.000 0.497 180 M N -0.436 119.213 119.600 0.083 0.000 2.598 180 M HA 0.624 5.104 4.480 0.000 0.000 0.317 180 M C -0.809 175.528 176.300 0.062 0.000 1.179 180 M CA -0.440 54.908 55.300 0.081 0.000 0.936 180 M CB 2.375 35.033 32.600 0.098 0.000 1.713 180 M HN 0.246 nan 8.290 nan 0.000 0.460 181 I N 0.663 121.267 120.570 0.058 0.000 2.656 181 I HA 0.483 4.653 4.170 0.000 0.000 0.292 181 I C -1.378 174.779 176.117 0.067 0.000 1.144 181 I CA -0.484 60.846 61.300 0.050 0.000 1.038 181 I CB 1.489 39.504 38.000 0.025 0.000 1.244 181 I HN 0.755 nan 8.210 nan 0.000 0.420 182 c N 5.747 124.376 118.600 0.048 0.000 2.351 182 c HA 0.977 5.547 4.570 0.000 0.000 0.359 182 c C 0.351 174.459 174.090 0.031 0.000 1.193 182 c CA -0.185 56.183 56.329 0.064 0.000 2.270 182 c CB 0.784 43.318 42.510 0.040 0.000 2.369 182 c HN 0.845 nan 8.230 nan 0.000 0.553 183 A N 1.088 123.947 122.820 0.064 0.000 2.574 183 A HA 0.919 5.239 4.320 0.000 0.000 0.297 183 A C -0.112 177.478 177.584 0.009 0.000 1.062 183 A CA 0.435 52.444 52.037 -0.047 0.000 0.686 183 A CB 1.007 19.827 19.000 -0.300 0.000 1.285 183 A HN 2.424 nan 8.150 nan 0.000 0.403 184 G N 0.059 108.842 108.800 -0.029 0.000 2.408 184 G HA2 0.520 4.480 3.960 0.000 0.000 0.204 184 G HA3 0.520 4.480 3.960 0.000 0.000 0.204 184 G C 0.775 175.639 174.900 -0.061 0.000 1.186 184 G CA 1.397 46.483 45.100 -0.024 0.000 1.139 184 G HN 2.634 nan 8.290 nan 0.000 0.563 185 A N -1.897 120.871 122.820 -0.087 0.000 2.872 185 A HA 0.173 4.493 4.320 0.000 0.000 0.273 185 A C 1.386 178.951 177.584 -0.033 0.000 1.442 185 A CA 2.522 54.491 52.037 -0.113 0.000 0.801 185 A CB -2.133 16.717 19.000 -0.251 0.000 1.031 185 A HN 2.632 nan 8.150 nan 0.000 0.582 186 S N -2.179 113.511 115.700 -0.016 0.000 2.809 186 S HA 0.524 4.994 4.470 0.000 0.000 0.248 186 S C 1.545 176.149 174.600 0.007 0.000 1.071 186 S CA 0.964 59.166 58.200 0.002 0.000 1.059 186 S CB 0.156 63.357 63.200 0.002 0.000 0.923 186 S HN 2.439 nan 8.310 nan 0.000 0.516 187 G N 0.301 109.105 108.800 0.007 0.000 2.157 187 G HA2 -0.201 3.760 3.960 0.000 0.000 0.239 187 G HA3 -0.201 3.760 3.960 0.000 0.000 0.239 187 G C 0.058 174.965 174.900 0.012 0.000 0.982 187 G CA 0.219 45.326 45.100 0.012 0.000 0.650 187 G HN 1.766 nan 8.290 nan 0.000 0.527 188 V N -3.542 116.377 119.914 0.008 0.000 3.181 188 V HA 0.987 5.107 4.120 0.000 0.000 0.308 188 V C -0.279 175.824 176.094 0.014 0.000 1.214 188 V CA -0.145 62.161 62.300 0.010 0.000 1.053 188 V CB 1.814 33.639 31.823 0.004 0.000 1.069 188 V HN 1.636 nan 8.190 nan 0.000 0.441 189 S N 0.349 116.062 115.700 0.021 0.000 2.558 189 S HA 0.588 5.058 4.470 0.000 0.000 0.277 189 S C -0.536 174.082 174.600 0.031 0.000 1.143 189 S CA -0.209 58.008 58.200 0.029 0.000 0.865 189 S CB 1.935 65.151 63.200 0.027 0.000 1.102 189 S HN 1.304 nan 8.310 nan 0.000 0.454 190 S N 1.779 117.501 115.700 0.037 0.000 2.584 190 S HA 0.552 5.022 4.470 0.000 0.000 0.270 190 S C -0.071 174.540 174.600 0.018 0.000 1.346 190 S CA -0.163 58.049 58.200 0.020 0.000 1.018 190 S CB 0.659 63.845 63.200 -0.023 0.000 0.899 190 S HN 0.813 nan 8.310 nan 0.000 0.542 191 c N 2.083 120.706 118.600 0.038 0.000 3.340 191 c HA 0.581 5.151 4.570 0.000 0.000 0.333 191 c C -0.861 173.286 174.090 0.094 0.000 1.464 191 c CA -0.992 55.378 56.329 0.068 0.000 1.337 191 c CB 0.835 43.397 42.510 0.087 0.000 1.740 191 c HN 0.882 nan 8.230 nan 0.000 0.450 192 M N 2.256 121.927 119.600 0.119 0.000 2.255 192 M HA 0.331 4.811 4.480 0.000 0.000 0.356 192 M C 1.350 177.750 176.300 0.167 0.000 1.338 192 M CA 2.187 57.578 55.300 0.151 0.000 0.962 192 M CB -0.314 32.379 32.600 0.156 0.000 1.877 192 M HN 1.147 nan 8.290 nan 0.000 0.463 193 G N 1.374 110.291 108.800 0.195 0.000 2.217 193 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 193 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 193 G C 0.766 175.822 174.900 0.259 0.000 0.990 193 G CA 0.203 45.444 45.100 0.235 0.000 0.627 193 G HN 0.687 nan 8.290 nan 0.000 0.522 194 D N 0.990 121.493 120.400 0.172 0.000 2.323 194 D HA 0.140 4.780 4.640 0.000 0.000 0.209 194 D C 1.466 177.831 176.300 0.108 0.000 0.973 194 D CA 0.824 54.903 54.000 0.131 0.000 0.874 194 D CB 0.003 40.843 40.800 0.066 0.000 0.930 194 D HN 0.404 nan 8.370 nan 0.000 0.521 195 S N -0.672 115.098 115.700 0.116 0.000 2.558 195 S HA 0.281 4.751 4.470 0.000 0.000 0.291 195 S C 1.570 176.180 174.600 0.017 0.000 1.306 195 S CA 0.737 58.993 58.200 0.093 0.000 1.056 195 S CB 1.060 64.327 63.200 0.113 0.000 0.836 195 S HN 0.462 nan 8.310 nan 0.000 0.504 196 G N 1.815 110.624 108.800 0.016 0.000 2.268 196 G HA2 -0.195 3.765 3.960 0.000 0.000 0.240 196 G HA3 -0.195 3.765 3.960 0.000 0.000 0.240 196 G C 0.456 175.389 174.900 0.054 0.000 1.010 196 G CA 0.064 45.166 45.100 0.003 0.000 0.618 196 G HN 1.123 nan 8.290 nan 0.000 0.516 197 G N 0.835 109.676 108.800 0.070 0.000 2.535 197 G HA2 0.650 4.610 3.960 0.000 0.000 0.282 197 G HA3 0.650 4.610 3.960 0.000 0.000 0.282 197 G C -2.275 172.672 174.900 0.077 0.000 1.350 197 G CA -0.282 44.865 45.100 0.079 0.000 1.039 197 G HN 0.395 nan 8.290 nan 0.000 0.509 198 P HA 0.329 nan 4.420 nan 0.000 0.290 198 P C -1.128 176.149 177.300 -0.039 0.000 1.275 198 P CA -0.567 62.549 63.100 0.027 0.000 0.841 198 P CB 2.033 33.786 31.700 0.088 0.000 1.042 199 L N 4.735 125.910 121.223 -0.079 0.000 2.295 199 L HA 0.402 4.742 4.340 0.000 0.000 0.281 199 L C -0.653 176.100 176.870 -0.195 0.000 1.018 199 L CA -0.737 53.966 54.840 -0.228 0.000 0.841 199 L CB 0.838 42.599 42.059 -0.497 0.000 1.218 199 L HN 0.191 nan 8.230 nan 0.000 0.424 200 V N 1.652 121.482 119.914 -0.141 0.000 2.628 200 V HA 0.798 4.918 4.120 0.000 0.000 0.306 200 V C -0.310 175.895 176.094 0.184 0.000 1.045 200 V CA -0.628 61.676 62.300 0.006 0.000 0.905 200 V CB 1.247 33.154 31.823 0.140 0.000 0.997 200 V HN 0.820 nan 8.190 nan 0.000 0.436 201 c N 3.301 122.007 118.600 0.177 0.000 2.797 201 c HA 0.595 5.165 4.570 0.000 0.000 0.306 201 c C -0.158 173.999 174.090 0.111 0.000 1.207 201 c CA -0.944 55.486 56.329 0.167 0.000 1.507 201 c CB 2.042 44.529 42.510 -0.039 0.000 2.028 201 c HN 0.904 nan 8.230 nan 0.000 0.475 202 K N 2.203 122.516 120.400 -0.145 0.000 2.379 202 K HA 0.348 4.668 4.320 0.000 0.000 0.284 202 K C -0.354 176.211 176.600 -0.059 0.000 1.044 202 K CA 0.213 56.297 56.287 -0.340 0.000 0.974 202 K CB 0.693 32.887 32.500 -0.510 0.000 0.962 202 K HN 0.461 nan 8.250 nan 0.000 0.474 203 K N 3.169 123.553 120.400 -0.025 0.000 2.578 203 K HA 0.203 4.524 4.320 0.000 0.000 0.250 203 K C -0.913 175.659 176.600 -0.047 0.000 0.955 203 K CA -0.411 55.887 56.287 0.018 0.000 0.825 203 K CB 0.361 32.932 32.500 0.118 0.000 1.151 203 K HN 0.512 nan 8.250 nan 0.000 0.432 204 N N 3.097 121.754 118.700 -0.071 0.000 2.738 204 N HA -0.206 4.534 4.740 0.000 0.000 0.249 204 N C 0.509 175.974 175.510 -0.075 0.000 1.047 204 N CA 1.611 54.620 53.050 -0.068 0.000 0.707 204 N CB -1.209 37.246 38.487 -0.053 0.000 0.937 204 N HN 1.060 nan 8.380 nan 0.000 0.545 205 G N -2.426 106.309 108.800 -0.110 0.000 2.184 205 G HA2 -0.087 3.873 3.960 0.000 0.000 0.264 205 G HA3 -0.087 3.873 3.960 0.000 0.000 0.264 205 G C 0.142 174.946 174.900 -0.159 0.000 0.975 205 G CA 0.872 45.895 45.100 -0.128 0.000 0.642 205 G HN 1.337 nan 8.290 nan 0.000 0.536 206 A N -1.038 121.692 122.820 -0.150 0.000 2.435 206 A HA 0.682 5.002 4.320 0.000 0.000 0.304 206 A C -0.516 176.990 177.584 -0.130 0.000 1.064 206 A CA -0.708 51.261 52.037 -0.112 0.000 0.727 206 A CB 0.896 19.884 19.000 -0.020 0.000 1.284 206 A HN 0.639 nan 8.150 nan 0.000 0.415 207 W N 1.464 122.777 121.300 0.021 0.000 2.253 207 W HA 0.444 5.104 4.660 0.000 0.000 0.322 207 W C 0.838 177.248 176.519 -0.182 0.000 1.342 207 W CA 1.087 58.427 57.345 -0.008 0.000 1.218 207 W CB 1.373 30.897 29.460 0.108 0.000 1.205 207 W HN 0.793 nan 8.180 nan 0.000 0.551 208 T N 2.214 116.827 114.554 0.097 0.000 2.909 208 T HA 0.425 4.776 4.350 0.000 0.000 0.299 208 T C -1.014 173.619 174.700 -0.111 0.000 1.073 208 T CA -1.087 60.989 62.100 -0.040 0.000 0.999 208 T CB 1.238 70.134 68.868 0.047 0.000 1.098 208 T HN 0.372 nan 8.240 nan 0.000 0.477 209 L N 4.303 125.430 121.223 -0.160 0.000 2.456 209 L HA 0.278 4.618 4.340 0.000 0.000 0.277 209 L C 0.531 177.281 176.870 -0.200 0.000 1.124 209 L CA -0.047 54.691 54.840 -0.171 0.000 0.880 209 L CB 0.806 42.782 42.059 -0.138 0.000 1.192 209 L HN 0.781 nan 8.230 nan 0.000 0.463 210 V N 4.192 123.930 119.914 -0.295 0.000 3.263 210 V HA 0.278 4.398 4.120 0.000 0.000 0.248 210 V C 0.880 176.844 176.094 -0.217 0.000 1.145 210 V CA 0.709 62.767 62.300 -0.403 0.000 1.107 210 V CB 0.867 32.266 31.823 -0.707 0.000 0.797 210 V HN 0.846 nan 8.190 nan 0.000 0.467 211 G N -0.451 108.253 108.800 -0.159 0.000 2.696 211 G HA2 0.686 4.646 3.960 0.000 0.000 0.295 211 G HA3 0.686 4.646 3.960 0.000 0.000 0.295 211 G C -1.575 173.368 174.900 0.071 0.000 1.398 211 G CA -0.512 44.567 45.100 -0.036 0.000 0.920 211 G HN 0.034 nan 8.290 nan 0.000 0.492 212 I N 1.445 122.112 120.570 0.161 0.000 2.389 212 I HA 0.230 4.400 4.170 0.000 0.000 0.288 212 I C 0.228 176.455 176.117 0.183 0.000 0.999 212 I CA -0.982 60.406 61.300 0.147 0.000 1.129 212 I CB 2.043 40.101 38.000 0.098 0.000 1.288 212 I HN 0.116 nan 8.210 nan 0.000 0.444 213 V N 5.517 125.531 119.914 0.165 0.000 2.617 213 V HA -0.052 4.068 4.120 0.000 0.000 0.304 213 V C 0.854 176.925 176.094 -0.039 0.000 1.040 213 V CA 0.862 63.131 62.300 -0.051 0.000 1.149 213 V CB 0.939 32.761 31.823 -0.001 0.000 0.914 213 V HN 0.982 nan 8.190 nan 0.000 0.487 214 S N 4.655 120.246 115.700 -0.182 0.000 3.526 214 S HA 0.350 4.820 4.470 0.000 0.000 0.222 214 S C -0.169 174.476 174.600 0.075 0.000 1.001 214 S CA 0.025 58.265 58.200 0.066 0.000 0.831 214 S CB 0.572 63.839 63.200 0.112 0.000 0.941 214 S HN 0.883 nan 8.310 nan 0.000 0.585 215 W N 0.148 121.276 121.300 -0.287 0.000 2.959 215 W HA 0.644 5.304 4.660 0.000 0.000 0.358 215 W C -0.357 175.965 176.519 -0.329 0.000 1.228 215 W CA -0.469 56.691 57.345 -0.309 0.000 1.183 215 W CB 0.342 29.594 29.460 -0.348 0.000 1.467 215 W HN 0.610 nan 8.180 nan 0.000 0.578 216 G N 0.244 109.078 108.800 0.057 0.000 2.341 216 G HA2 0.357 4.317 3.960 0.000 0.000 0.299 216 G HA3 0.357 4.317 3.960 0.000 0.000 0.299 216 G C -1.323 173.721 174.900 0.239 0.000 1.274 216 G CA -0.288 44.793 45.100 -0.032 0.000 0.853 216 G HN 0.775 nan 8.290 nan 0.000 0.493 217 S N -0.709 115.237 115.700 0.409 0.000 2.568 217 S HA 0.328 4.798 4.470 0.000 0.000 0.282 217 S C 1.789 176.467 174.600 0.131 0.000 1.338 217 S CA 0.820 59.229 58.200 0.348 0.000 1.045 217 S CB 0.792 64.142 63.200 0.249 0.000 0.873 217 S HN 1.759 nan 8.310 nan 0.000 0.516 218 S N 2.065 117.805 115.700 0.067 0.000 2.562 218 S HA -0.024 4.446 4.470 0.000 0.000 0.221 218 S C 1.437 175.923 174.600 -0.190 0.000 0.975 218 S CA 0.682 58.878 58.200 -0.007 0.000 0.918 218 S CB -0.605 62.603 63.200 0.013 0.000 0.772 218 S HN 0.939 nan 8.310 nan 0.000 0.531 219 T N -2.140 112.228 114.554 -0.311 0.000 3.086 219 T HA 0.168 4.518 4.350 0.000 0.000 0.250 219 T C 0.779 175.316 174.700 -0.270 0.000 1.074 219 T CA 0.292 61.931 62.100 -0.769 0.000 0.988 219 T CB -1.380 67.110 68.868 -0.631 0.000 0.988 219 T HN 0.482 nan 8.240 nan 0.000 0.530 220 c N 2.472 121.034 118.600 -0.063 0.000 4.114 220 c HA -0.143 4.427 4.570 0.000 0.000 0.300 220 c C 1.047 175.154 174.090 0.028 0.000 1.423 220 c CA 0.346 56.693 56.329 0.030 0.000 2.034 220 c CB -3.467 39.095 42.510 0.087 0.000 1.299 220 c HN 0.950 nan 8.230 nan 0.000 0.727 221 S N 0.828 116.528 115.700 0.000 0.000 2.537 221 S HA 0.302 4.772 4.470 0.000 0.000 0.286 221 S C 1.394 175.998 174.600 0.007 0.000 1.299 221 S CA 0.681 58.883 58.200 0.002 0.000 1.067 221 S CB 0.942 64.130 63.200 -0.020 0.000 0.864 221 S HN 1.055 nan 8.310 nan 0.000 0.494 222 T N 0.923 115.486 114.554 0.015 0.000 3.148 222 T HA 0.036 4.386 4.350 0.000 0.000 0.253 222 T C 1.237 175.934 174.700 -0.006 0.000 1.134 222 T CA 0.586 62.691 62.100 0.008 0.000 1.051 222 T CB -0.461 68.419 68.868 0.020 0.000 0.959 222 T HN 0.745 nan 8.240 nan 0.000 0.525 223 S N -0.209 115.486 115.700 -0.008 0.000 2.568 223 S HA 0.305 4.775 4.470 0.000 0.000 0.232 223 S C 0.203 174.776 174.600 -0.044 0.000 0.975 223 S CA -0.662 57.537 58.200 -0.001 0.000 0.949 223 S CB 0.021 63.239 63.200 0.030 0.000 0.829 223 S HN 0.354 nan 8.310 nan 0.000 0.479 224 T N 4.647 119.133 114.554 -0.114 0.000 2.861 224 T HA 0.572 4.922 4.350 0.000 0.000 0.287 224 T C -3.106 171.451 174.700 -0.238 0.000 1.003 224 T CA -1.559 60.382 62.100 -0.265 0.000 0.977 224 T CB 2.049 70.822 68.868 -0.159 0.000 0.996 224 T HN 0.060 nan 8.240 nan 0.000 0.448 225 P HA 0.312 nan 4.420 nan 0.000 0.275 225 P C 0.150 177.467 177.300 0.028 0.000 1.228 225 P CA -0.236 62.765 63.100 -0.164 0.000 0.786 225 P CB 0.469 32.031 31.700 -0.230 0.000 0.927 226 G N 1.004 109.803 108.800 -0.003 0.000 2.476 226 G HA2 0.480 4.440 3.960 0.000 0.000 0.269 226 G HA3 0.480 4.440 3.960 0.000 0.000 0.269 226 G C -0.858 173.845 174.900 -0.329 0.000 1.195 226 G CA -0.431 44.568 45.100 -0.168 0.000 0.843 226 G HN 0.352 nan 8.290 nan 0.000 0.545 227 V N 1.252 120.669 119.914 -0.828 0.000 2.495 227 V HA 0.474 4.594 4.120 0.000 0.000 0.298 227 V C -1.052 174.543 176.094 -0.831 0.000 1.031 227 V CA -0.717 61.053 62.300 -0.883 0.000 0.871 227 V CB 1.021 31.749 31.823 -1.826 0.000 0.988 227 V HN 0.643 nan 8.190 nan 0.000 0.432 228 Y N 1.495 121.629 120.300 -0.276 0.000 2.562 228 Y HA 0.754 5.304 4.550 0.000 0.000 0.343 228 Y C 0.516 176.381 175.900 -0.059 0.000 1.025 228 Y CA -0.904 57.118 58.100 -0.130 0.000 1.082 228 Y CB 1.786 40.181 38.460 -0.109 0.000 1.264 228 Y HN 0.719 nan 8.280 nan 0.000 0.478 229 A N 2.324 125.220 122.820 0.127 0.000 2.409 229 A HA 0.386 4.706 4.320 0.000 0.000 0.262 229 A C 0.093 177.731 177.584 0.090 0.000 1.113 229 A CA -0.626 51.474 52.037 0.105 0.000 0.790 229 A CB 0.073 19.130 19.000 0.094 0.000 1.046 229 A HN 0.803 nan 8.150 nan 0.000 0.496 230 R N 3.475 124.019 120.500 0.073 0.000 2.248 230 R HA 0.270 4.610 4.340 0.000 0.000 0.337 230 R C 0.238 176.569 176.300 0.051 0.000 1.085 230 R CA -0.300 55.831 56.100 0.052 0.000 0.934 230 R CB 0.253 30.588 30.300 0.058 0.000 1.034 230 R HN 0.547 nan 8.270 nan 0.000 0.465 231 V N 3.319 123.251 119.914 0.030 0.000 2.515 231 V HA -0.236 3.884 4.120 0.000 0.000 0.250 231 V C 2.287 178.419 176.094 0.064 0.000 1.058 231 V CA 2.296 64.622 62.300 0.043 0.000 1.064 231 V CB -0.473 31.358 31.823 0.013 0.000 0.675 231 V HN 0.926 nan 8.190 nan 0.000 0.461 232 T N -0.864 113.734 114.554 0.073 0.000 2.833 232 T HA -0.131 4.219 4.350 0.000 0.000 0.269 232 T C 1.817 176.565 174.700 0.081 0.000 1.054 232 T CA 1.335 63.492 62.100 0.095 0.000 1.135 232 T CB -0.436 68.509 68.868 0.128 0.000 0.869 232 T HN 0.479 nan 8.240 nan 0.000 0.466 233 A N 0.621 123.486 122.820 0.075 0.000 2.209 233 A HA 0.430 4.750 4.320 0.000 0.000 0.212 233 A C 2.003 179.635 177.584 0.079 0.000 1.158 233 A CA 0.559 52.638 52.037 0.069 0.000 0.742 233 A CB -0.494 18.542 19.000 0.060 0.000 0.790 233 A HN 0.585 nan 8.150 nan 0.000 0.472 234 L N -2.214 119.068 121.223 0.098 0.000 3.086 234 L HA 0.168 4.508 4.340 0.000 0.000 0.274 234 L C 1.797 178.784 176.870 0.195 0.000 1.184 234 L CA -0.027 54.901 54.840 0.146 0.000 1.002 234 L CB 0.608 42.742 42.059 0.125 0.000 1.383 234 L HN 0.129 nan 8.230 nan 0.000 0.582 235 V N 0.830 120.818 119.914 0.123 0.000 2.515 235 V HA -0.199 3.921 4.120 0.000 0.000 0.250 235 V C 2.115 178.246 176.094 0.061 0.000 1.058 235 V CA 1.805 64.156 62.300 0.085 0.000 1.064 235 V CB -0.184 31.668 31.823 0.048 0.000 0.675 235 V HN 0.521 nan 8.190 nan 0.000 0.461 236 N N -0.781 117.966 118.700 0.078 0.000 2.166 236 N HA -0.220 4.520 4.740 0.000 0.000 0.186 236 N C 1.416 176.962 175.510 0.061 0.000 1.019 236 N CA 1.868 54.946 53.050 0.047 0.000 0.856 236 N CB -0.487 38.036 38.487 0.060 0.000 0.993 236 N HN 0.797 nan 8.380 nan 0.000 0.426 237 W N 2.021 123.303 121.300 -0.031 0.000 2.358 237 W HA -0.113 4.547 4.660 0.000 0.000 0.303 237 W C 1.907 178.376 176.519 -0.082 0.000 1.208 237 W CA 0.890 58.213 57.345 -0.037 0.000 1.274 237 W CB -0.434 29.023 29.460 -0.004 0.000 1.138 237 W HN -0.240 nan 8.180 nan 0.000 0.515 238 V N 1.367 121.242 119.914 -0.064 0.000 2.255 238 V HA -0.378 3.742 4.120 0.000 0.000 0.247 238 V C 2.624 178.411 176.094 -0.511 0.000 1.051 238 V CA 2.346 64.404 62.300 -0.402 0.000 1.018 238 V CB -1.071 30.686 31.823 -0.110 0.000 0.641 238 V HN 0.245 nan 8.190 nan 0.000 0.445 239 Q N -0.450 119.170 119.800 -0.300 0.000 2.124 239 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 239 Q C 2.267 178.073 176.000 -0.324 0.000 0.977 239 Q CA 1.630 57.260 55.803 -0.289 0.000 0.850 239 Q CB -0.355 28.286 28.738 -0.162 0.000 0.901 239 Q HN 0.720 nan 8.270 nan 0.000 0.429 240 Q N -0.299 119.320 119.800 -0.302 0.000 2.084 240 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 240 Q C 2.065 177.818 176.000 -0.411 0.000 0.978 240 Q CA 1.793 57.427 55.803 -0.282 0.000 0.844 240 Q CB -0.068 28.548 28.738 -0.203 0.000 0.898 240 Q HN 0.352 nan 8.270 nan 0.000 0.426 241 T N 0.926 115.077 114.554 -0.671 0.000 2.821 241 T HA -0.107 4.243 4.350 0.000 0.000 0.267 241 T C 1.697 175.919 174.700 -0.796 0.000 1.046 241 T CA 0.758 62.386 62.100 -0.787 0.000 1.139 241 T CB -0.133 68.024 68.868 -1.186 0.000 0.871 241 T HN 0.041 nan 8.240 nan 0.000 0.454 242 L N 1.223 121.913 121.223 -0.888 0.000 2.017 242 L HA 0.043 4.383 4.340 0.000 0.000 0.208 242 L C 2.791 179.393 176.870 -0.446 0.000 1.073 242 L CA 1.600 55.891 54.840 -0.914 0.000 0.745 242 L CB -1.000 40.544 42.059 -0.859 0.000 0.894 242 L HN 0.247 nan 8.230 nan 0.000 0.432 243 A N -1.034 121.583 122.820 -0.338 0.000 2.019 243 A HA -0.040 4.280 4.320 0.000 0.000 0.219 243 A C 2.201 179.706 177.584 -0.132 0.000 1.164 243 A CA 1.495 53.418 52.037 -0.190 0.000 0.644 243 A CB -0.713 18.193 19.000 -0.157 0.000 0.805 243 A HN 0.369 nan 8.150 nan 0.000 0.449 244 A N -1.146 121.581 122.820 -0.156 0.000 2.307 244 A HA 0.300 4.620 4.320 0.000 0.000 0.218 244 A C 0.591 178.163 177.584 -0.021 0.000 1.228 244 A CA -0.138 51.855 52.037 -0.075 0.000 0.857 244 A CB -0.098 18.858 19.000 -0.073 0.000 0.897 244 A HN 0.483 nan 8.150 nan 0.000 0.495 245 N N 0.000 118.693 118.700 -0.012 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.124 53.050 0.123 0.000 0.885 245 N CB 0.000 38.558 38.487 0.119 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667