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 1elp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRG FQGRHYECSS DHSNLQPYLG RCNSVRVDSG CWMIYEQPNY DATA SEQUENCE LGPQYFLRRG DYPDYQQWMG LNDSIRSCRL IPHAGXSHRL RLYEREDYRG DATA SEQUENCE QMIEITEDCS SLQDRFHFNE IHSLNVLEGS WVLYELPNYR GRQYLLRPGE DATA SEQUENCE YRRYHDWGAM NAKVGSLRRV IDIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 175.129 174.900 0.382 0.000 0.946 1 G CA 0.000 45.226 45.100 0.211 0.000 0.502 2 K N 0.294 120.977 120.400 0.471 0.000 2.587 2 K HA 0.520 4.829 4.320 -0.017 0.000 0.256 2 K C -2.004 174.527 176.600 -0.114 0.000 0.974 2 K CA -0.565 55.829 56.287 0.178 0.000 0.855 2 K CB 2.212 34.745 32.500 0.055 0.000 1.292 2 K HN 0.655 nan 8.250 nan 0.000 0.444 3 I N 1.603 121.848 120.570 -0.541 0.000 2.730 3 I HA 0.470 4.630 4.170 -0.017 0.000 0.298 3 I C -1.166 174.464 176.117 -0.811 0.000 1.089 3 I CA -0.380 60.371 61.300 -0.914 0.000 1.041 3 I CB 2.509 39.411 38.000 -1.830 0.000 1.235 3 I HN 0.495 nan 8.210 nan 0.000 0.423 4 T N 6.412 120.531 114.554 -0.724 0.000 2.840 4 T HA 0.521 4.861 4.350 -0.017 0.000 0.287 4 T C -0.872 173.462 174.700 -0.610 0.000 0.991 4 T CA -0.181 61.568 62.100 -0.585 0.000 0.964 4 T CB 0.592 69.226 68.868 -0.389 0.000 0.954 4 T HN 0.195 nan 8.240 nan 0.000 0.438 5 F N 2.223 122.006 119.950 -0.279 0.000 2.397 5 F HA 0.626 5.141 4.527 -0.019 0.000 0.331 5 F C -0.196 175.491 175.800 -0.189 0.000 1.090 5 F CA -0.859 57.060 58.000 -0.135 0.000 1.065 5 F CB 0.961 39.913 39.000 -0.081 0.000 1.184 5 F HN 0.477 nan 8.300 nan 0.000 0.499 6 Y N 0.487 120.990 120.300 0.338 0.000 2.425 6 Y HA 0.266 4.806 4.550 -0.017 0.000 0.344 6 Y C 0.990 177.026 175.900 0.227 0.000 0.969 6 Y CA -0.893 57.378 58.100 0.285 0.000 1.052 6 Y CB 1.624 40.240 38.460 0.260 0.000 1.215 6 Y HN 0.628 nan 8.280 nan 0.000 0.451 7 E N 0.745 121.136 120.200 0.319 0.000 2.150 7 E HA -0.099 4.241 4.350 -0.017 0.000 0.193 7 E C -0.480 176.236 176.600 0.193 0.000 0.985 7 E CA 0.992 57.520 56.400 0.214 0.000 0.814 7 E CB 0.254 30.041 29.700 0.145 0.000 0.752 7 E HN 0.591 nan 8.360 nan 0.000 0.466 8 D N -0.337 120.181 120.400 0.197 0.000 2.340 8 D HA 0.240 4.870 4.640 -0.017 0.000 0.243 8 D C 0.060 176.388 176.300 0.046 0.000 0.988 8 D CA -0.520 53.546 54.000 0.110 0.000 0.959 8 D CB 1.068 41.916 40.800 0.080 0.000 1.226 8 D HN -0.132 nan 8.370 nan 0.000 0.509 9 R N -0.378 120.103 120.500 -0.031 0.000 2.774 9 R HA 0.375 4.705 4.340 -0.017 0.000 0.269 9 R C 0.950 177.086 176.300 -0.272 0.000 1.068 9 R CA 0.247 56.255 56.100 -0.153 0.000 1.180 9 R CB 0.106 30.314 30.300 -0.153 0.000 1.077 9 R HN 0.710 nan 8.270 nan 0.000 0.513 10 G N 1.420 109.905 108.800 -0.524 0.000 2.225 10 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.267 10 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.267 10 G C 0.056 174.614 174.900 -0.570 0.000 1.024 10 G CA 0.431 45.157 45.100 -0.623 0.000 0.784 10 G HN 0.643 nan 8.290 nan 0.000 0.507 11 F N -2.839 116.912 119.950 -0.332 0.000 3.043 11 F HA -0.179 4.338 4.527 -0.017 0.000 0.290 11 F C 0.792 176.214 175.800 -0.630 0.000 0.844 11 F CA 1.007 58.467 58.000 -0.901 0.000 1.184 11 F CB -2.157 36.350 39.000 -0.821 0.000 1.246 11 F HN 0.476 nan 8.300 nan 0.000 0.536 12 Q N 0.356 120.082 119.800 -0.123 0.000 2.306 12 Q HA 0.798 5.128 4.340 -0.017 0.000 0.269 12 Q C 0.978 177.118 176.000 0.233 0.000 1.053 12 Q CA 0.023 55.866 55.803 0.067 0.000 0.879 12 Q CB 1.800 30.557 28.738 0.033 0.000 1.344 12 Q HN 0.612 nan 8.270 nan 0.000 0.464 13 G N 0.957 109.895 108.800 0.230 0.000 2.693 13 G HA2 -0.283 3.667 3.960 -0.017 0.000 0.226 13 G HA3 -0.283 3.667 3.960 -0.017 0.000 0.226 13 G C -0.510 174.572 174.900 0.302 0.000 1.354 13 G CA -0.114 45.120 45.100 0.224 0.000 0.873 13 G HN 0.643 nan 8.290 nan 0.000 0.562 14 R N 1.105 121.719 120.500 0.190 0.000 2.538 14 R HA 0.336 4.666 4.340 -0.017 0.000 0.282 14 R C 1.032 177.414 176.300 0.138 0.000 1.009 14 R CA 0.634 56.792 56.100 0.097 0.000 1.063 14 R CB -0.066 30.262 30.300 0.046 0.000 0.945 14 R HN 0.889 nan 8.270 nan 0.000 0.414 15 H N 1.960 121.072 119.070 0.070 0.000 2.864 15 H HA 0.401 4.946 4.556 -0.018 0.000 0.354 15 H C -1.731 173.623 175.328 0.044 0.000 1.208 15 H CA -0.875 55.106 56.048 -0.112 0.000 1.191 15 H CB 1.494 30.934 29.762 -0.537 0.000 1.889 15 H HN 0.605 nan 8.280 nan 0.000 0.574 16 Y N 0.293 120.576 120.300 -0.028 0.000 2.442 16 Y HA 0.214 4.754 4.550 -0.018 0.000 0.330 16 Y C -1.195 174.692 175.900 -0.021 0.000 1.100 16 Y CA -0.858 57.228 58.100 -0.025 0.000 1.034 16 Y CB 1.908 40.355 38.460 -0.021 0.000 1.285 16 Y HN 0.906 nan 8.280 nan 0.000 0.440 17 E N 5.499 125.336 120.200 -0.604 0.000 2.175 17 E HA 0.642 4.982 4.350 -0.017 0.000 0.278 17 E C -1.423 174.742 176.600 -0.724 0.000 0.969 17 E CA -0.430 55.650 56.400 -0.533 0.000 0.796 17 E CB 0.949 30.467 29.700 -0.304 0.000 1.104 17 E HN 0.735 nan 8.360 nan 0.000 0.395 18 C N 2.191 121.191 119.300 -0.500 0.000 2.614 18 C HA 0.463 4.913 4.460 -0.017 0.000 0.320 18 C C 0.874 175.829 174.990 -0.058 0.000 1.200 18 C CA -0.420 58.431 59.018 -0.279 0.000 1.700 18 C CB 1.444 29.092 27.740 -0.153 0.000 2.275 18 C HN 0.886 nan 8.230 nan 0.000 0.492 19 S N -0.554 115.261 115.700 0.191 0.000 2.787 19 S HA 0.303 4.763 4.470 -0.017 0.000 0.255 19 S C 0.024 174.868 174.600 0.406 0.000 1.051 19 S CA 0.127 58.517 58.200 0.318 0.000 1.124 19 S CB -0.101 63.192 63.200 0.155 0.000 1.104 19 S HN 1.086 nan 8.310 nan 0.000 0.623 20 S N 0.366 116.355 115.700 0.483 0.000 2.656 20 S HA 0.603 5.062 4.470 -0.017 0.000 0.273 20 S C -1.871 173.032 174.600 0.505 0.000 1.168 20 S CA -0.859 57.551 58.200 0.350 0.000 0.817 20 S CB 0.523 63.838 63.200 0.192 0.000 1.146 20 S HN 0.024 nan 8.310 nan 0.000 0.475 21 D N 1.098 121.700 120.400 0.336 0.000 2.449 21 D HA 0.340 4.970 4.640 -0.017 0.000 0.236 21 D C -0.537 175.993 176.300 0.385 0.000 1.149 21 D CA 1.070 55.311 54.000 0.402 0.000 0.878 21 D CB -0.098 40.866 40.800 0.274 0.000 1.198 21 D HN 0.630 nan 8.370 nan 0.000 0.446 22 H N -1.057 118.241 119.070 0.380 0.000 3.108 22 H HA 0.195 4.741 4.556 -0.017 0.000 0.329 22 H C 0.389 175.783 175.328 0.110 0.000 0.978 22 H CA -0.406 55.781 56.048 0.232 0.000 1.413 22 H CB 1.309 31.199 29.762 0.213 0.000 1.670 22 H HN 0.201 nan 8.280 nan 0.000 0.512 23 S N 2.055 117.757 115.700 0.002 0.000 2.562 23 S HA 0.016 4.476 4.470 -0.017 0.000 0.221 23 S C 0.624 175.091 174.600 -0.221 0.000 0.975 23 S CA 0.058 58.027 58.200 -0.386 0.000 0.918 23 S CB 0.019 63.002 63.200 -0.362 0.000 0.772 23 S HN 0.503 nan 8.310 nan 0.000 0.531 24 N N 0.318 119.011 118.700 -0.012 0.000 2.629 24 N HA 0.330 5.060 4.740 -0.017 0.000 0.277 24 N C -0.429 175.146 175.510 0.108 0.000 1.188 24 N CA -0.359 52.693 53.050 0.003 0.000 0.835 24 N CB 0.934 39.409 38.487 -0.020 0.000 1.420 24 N HN 0.159 nan 8.380 nan 0.000 0.542 25 L N 2.242 123.484 121.223 0.033 0.000 2.592 25 L HA 0.176 4.506 4.340 -0.017 0.000 0.227 25 L C 1.878 178.727 176.870 -0.035 0.000 1.127 25 L CA 0.166 55.018 54.840 0.019 0.000 0.884 25 L CB 0.065 42.017 42.059 -0.179 0.000 1.065 25 L HN 0.528 nan 8.230 nan 0.000 0.457 26 Q N 0.600 120.361 119.800 -0.065 0.000 2.173 26 Q HA -0.222 4.108 4.340 -0.017 0.000 0.208 26 Q C -0.474 175.415 176.000 -0.185 0.000 0.989 26 Q CA 1.682 57.420 55.803 -0.108 0.000 0.872 26 Q CB -1.049 27.636 28.738 -0.089 0.000 0.909 26 Q HN 0.465 nan 8.270 nan 0.000 0.420 27 P HA -0.114 nan 4.420 nan 0.000 0.225 27 P C 0.139 177.040 177.300 -0.665 0.000 1.156 27 P CA 1.104 63.889 63.100 -0.524 0.000 0.787 27 P CB 0.080 31.313 31.700 -0.777 0.000 0.802 28 Y N -2.254 117.846 120.300 -0.333 0.000 2.444 28 Y HA 0.414 4.954 4.550 -0.016 0.000 0.249 28 Y C 0.643 176.345 175.900 -0.330 0.000 1.134 28 Y CA -0.291 57.526 58.100 -0.472 0.000 1.261 28 Y CB 0.484 38.227 38.460 -1.196 0.000 1.143 28 Y HN -0.168 nan 8.280 nan 0.000 0.523 29 L N -1.013 120.140 121.223 -0.118 0.000 2.543 29 L HA 0.592 4.922 4.340 -0.017 0.000 0.265 29 L C 0.664 177.498 176.870 -0.061 0.000 0.945 29 L CA -0.226 54.576 54.840 -0.063 0.000 0.869 29 L CB 1.866 43.876 42.059 -0.082 0.000 1.294 29 L HN -0.005 nan 8.230 nan 0.000 0.405 30 G N 3.593 112.377 108.800 -0.027 0.000 2.838 30 G HA2 0.269 4.219 3.960 -0.017 0.000 0.210 30 G HA3 0.269 4.219 3.960 -0.017 0.000 0.210 30 G C 0.291 175.192 174.900 0.001 0.000 1.153 30 G CA 0.454 45.541 45.100 -0.022 0.000 0.778 30 G HN 0.690 nan 8.290 nan 0.000 0.539 31 R N -2.722 117.791 120.500 0.022 0.000 2.780 31 R HA 0.515 4.845 4.340 -0.017 0.000 0.280 31 R C -2.312 174.044 176.300 0.094 0.000 1.016 31 R CA -0.836 55.294 56.100 0.050 0.000 0.854 31 R CB 0.440 30.777 30.300 0.063 0.000 1.293 31 R HN 0.069 nan 8.270 nan 0.000 0.483 32 C N 1.390 120.780 119.300 0.149 0.000 2.599 32 C HA 0.557 5.007 4.460 -0.017 0.000 0.354 32 C C -0.719 174.515 174.990 0.408 0.000 1.092 32 C CA -0.461 58.708 59.018 0.252 0.000 1.280 32 C CB 0.916 28.764 27.740 0.179 0.000 1.829 32 C HN 0.908 nan 8.230 nan 0.000 0.454 33 N N 2.043 120.982 118.700 0.397 0.000 2.159 33 N HA 0.148 4.878 4.740 -0.017 0.000 0.217 33 N C -0.416 175.265 175.510 0.285 0.000 1.223 33 N CA 0.365 53.620 53.050 0.343 0.000 0.896 33 N CB 1.056 39.655 38.487 0.186 0.000 1.064 33 N HN 0.889 nan 8.380 nan 0.000 0.518 34 S N -0.862 115.107 115.700 0.447 0.000 2.543 34 S HA 0.590 5.050 4.470 -0.017 0.000 0.274 34 S C -1.116 173.841 174.600 0.594 0.000 1.149 34 S CA -0.646 57.794 58.200 0.400 0.000 0.866 34 S CB 2.111 65.205 63.200 -0.176 0.000 1.111 34 S HN -0.198 nan 8.310 nan 0.000 0.457 35 V N 1.615 121.898 119.914 0.615 0.000 2.841 35 V HA 0.737 4.847 4.120 -0.017 0.000 0.310 35 V C -0.486 175.908 176.094 0.501 0.000 1.090 35 V CA -0.802 61.717 62.300 0.365 0.000 0.930 35 V CB 2.163 33.933 31.823 -0.088 0.000 1.014 35 V HN 1.068 nan 8.190 nan 0.000 0.425 36 R N 2.731 123.368 120.500 0.229 0.000 2.435 36 R HA 0.709 5.039 4.340 -0.017 0.000 0.308 36 R C -1.929 174.325 176.300 -0.077 0.000 0.975 36 R CA -0.355 55.813 56.100 0.114 0.000 0.867 36 R CB 1.759 32.056 30.300 -0.006 0.000 1.171 36 R HN 0.520 nan 8.270 nan 0.000 0.470 37 V N 5.057 124.962 119.914 -0.015 0.000 2.364 37 V HA 0.116 4.226 4.120 -0.017 0.000 0.272 37 V C 0.163 176.247 176.094 -0.017 0.000 1.036 37 V CA -0.188 62.055 62.300 -0.095 0.000 0.880 37 V CB 1.334 33.148 31.823 -0.014 0.000 0.991 37 V HN 0.872 nan 8.190 nan 0.000 0.460 38 D N 2.245 122.623 120.400 -0.036 0.000 2.240 38 D HA 0.071 4.701 4.640 -0.017 0.000 0.206 38 D C 0.780 177.123 176.300 0.072 0.000 0.963 38 D CA 1.147 55.149 54.000 0.004 0.000 0.863 38 D CB 0.440 41.225 40.800 -0.025 0.000 0.973 38 D HN 0.724 nan 8.370 nan 0.000 0.501 39 S N -1.861 113.927 115.700 0.147 0.000 2.552 39 S HA 0.633 5.092 4.470 -0.017 0.000 0.272 39 S C -0.085 174.700 174.600 0.307 0.000 1.150 39 S CA -0.403 57.908 58.200 0.185 0.000 0.849 39 S CB 1.526 64.807 63.200 0.135 0.000 1.113 39 S HN 0.444 nan 8.310 nan 0.000 0.458 40 G N -0.192 108.712 108.800 0.174 0.000 2.712 40 G HA2 0.070 4.020 3.960 -0.017 0.000 0.683 40 G HA3 0.070 4.020 3.960 -0.017 0.000 0.683 40 G C -0.502 174.421 174.900 0.038 0.000 1.320 40 G CA -0.517 44.599 45.100 0.026 0.000 0.847 40 G HN 1.670 nan 8.290 nan 0.000 0.553 41 C N -0.161 119.060 119.300 -0.130 0.000 2.379 41 C HA 0.850 5.300 4.460 -0.017 0.000 0.323 41 C C -0.355 174.561 174.990 -0.125 0.000 1.262 41 C CA -0.452 58.586 59.018 0.034 0.000 1.581 41 C CB 0.377 28.278 27.740 0.268 0.000 2.221 41 C HN 0.623 nan 8.230 nan 0.000 0.497 42 W N 2.451 123.781 121.300 0.050 0.000 2.936 42 W HA 0.692 5.348 4.660 -0.006 0.000 0.338 42 W C -0.257 176.334 176.519 0.120 0.000 1.121 42 W CA -0.760 56.631 57.345 0.078 0.000 1.209 42 W CB 1.288 30.732 29.460 -0.027 0.000 1.420 42 W HN 0.316 nan 8.180 nan 0.000 0.516 43 M N 4.819 124.642 119.600 0.371 0.000 2.227 43 M HA 0.548 5.018 4.480 -0.017 0.000 0.335 43 M C -0.667 175.713 176.300 0.133 0.000 1.053 43 M CA -0.836 54.559 55.300 0.158 0.000 0.973 43 M CB 0.846 33.471 32.600 0.043 0.000 1.623 43 M HN 0.344 nan 8.290 nan 0.000 0.434 44 I N 1.398 121.948 120.570 -0.034 0.000 2.493 44 I HA 0.646 4.806 4.170 -0.017 0.000 0.298 44 I C -1.742 174.335 176.117 -0.068 0.000 0.998 44 I CA -0.790 60.555 61.300 0.076 0.000 1.137 44 I CB 1.624 39.650 38.000 0.043 0.000 1.310 44 I HN 0.575 nan 8.210 nan 0.000 0.445 45 Y N 2.446 122.851 120.300 0.175 0.000 2.499 45 Y HA 0.304 4.843 4.550 -0.019 0.000 0.347 45 Y C 1.101 177.077 175.900 0.126 0.000 0.987 45 Y CA -0.855 57.332 58.100 0.144 0.000 1.044 45 Y CB 1.745 40.296 38.460 0.152 0.000 1.245 45 Y HN 0.697 nan 8.280 nan 0.000 0.461 46 E N 0.584 120.958 120.200 0.291 0.000 2.204 46 E HA -0.106 4.234 4.350 -0.017 0.000 0.194 46 E C -0.256 176.422 176.600 0.130 0.000 0.989 46 E CA 0.925 57.452 56.400 0.212 0.000 0.824 46 E CB 0.395 30.216 29.700 0.202 0.000 0.756 46 E HN 0.551 nan 8.360 nan 0.000 0.477 47 Q N -0.102 119.778 119.800 0.133 0.000 2.445 47 Q HA 0.429 4.759 4.340 -0.017 0.000 0.281 47 Q C -2.497 173.498 176.000 -0.007 0.000 1.101 47 Q CA -2.444 53.390 55.803 0.052 0.000 0.833 47 Q CB 1.320 30.085 28.738 0.044 0.000 1.416 47 Q HN -0.018 nan 8.270 nan 0.000 0.451 48 P HA 0.113 nan 4.420 nan 0.000 0.273 48 P C -0.439 176.709 177.300 -0.252 0.000 1.250 48 P CA -0.079 62.929 63.100 -0.153 0.000 0.793 48 P CB 0.394 32.027 31.700 -0.112 0.000 1.011 49 N N -0.510 117.912 118.700 -0.462 0.000 2.725 49 N HA -0.221 4.508 4.740 -0.017 0.000 0.249 49 N C -0.628 174.592 175.510 -0.483 0.000 1.103 49 N CA 0.809 53.539 53.050 -0.533 0.000 0.707 49 N CB -2.112 36.249 38.487 -0.211 0.000 1.043 49 N HN 0.521 nan 8.380 nan 0.000 0.553 50 Y N -3.303 116.783 120.300 -0.356 0.000 3.589 50 Y HA -0.272 4.271 4.550 -0.012 0.000 0.218 50 Y C 0.798 176.397 175.900 -0.501 0.000 1.234 50 Y CA 0.487 58.037 58.100 -0.916 0.000 1.576 50 Y CB -2.113 35.797 38.460 -0.917 0.000 1.487 50 Y HN 0.328 nan 8.280 nan 0.000 0.616 51 L N -0.547 120.633 121.223 -0.071 0.000 2.365 51 L HA 0.825 5.155 4.340 -0.017 0.000 0.267 51 L C 1.263 178.241 176.870 0.181 0.000 1.033 51 L CA -0.298 54.589 54.840 0.078 0.000 0.802 51 L CB 1.413 43.493 42.059 0.035 0.000 1.267 51 L HN 0.468 nan 8.230 nan 0.000 0.457 52 G N 1.108 110.007 108.800 0.166 0.000 2.698 52 G HA2 -0.175 3.775 3.960 -0.017 0.000 0.233 52 G HA3 -0.175 3.775 3.960 -0.017 0.000 0.233 52 G C -2.838 172.142 174.900 0.134 0.000 1.352 52 G CA -1.092 44.097 45.100 0.149 0.000 0.879 52 G HN 0.404 nan 8.290 nan 0.000 0.567 53 P HA 0.249 nan 4.420 nan 0.000 0.266 53 P C -0.194 176.859 177.300 -0.411 0.000 1.193 53 P CA 0.545 63.533 63.100 -0.186 0.000 0.770 53 P CB 0.369 31.995 31.700 -0.124 0.000 0.836 54 Q N 1.360 120.730 119.800 -0.717 0.000 2.387 54 Q HA 0.622 4.952 4.340 -0.017 0.000 0.273 54 Q C -1.230 174.183 176.000 -0.978 0.000 1.089 54 Q CA -0.677 54.651 55.803 -0.790 0.000 0.824 54 Q CB 1.950 30.371 28.738 -0.529 0.000 1.367 54 Q HN 0.386 nan 8.270 nan 0.000 0.443 55 Y N 0.394 120.585 120.300 -0.182 0.000 2.470 55 Y HA 0.465 5.005 4.550 -0.017 0.000 0.341 55 Y C -1.094 174.827 175.900 0.035 0.000 1.021 55 Y CA -1.052 57.045 58.100 -0.005 0.000 1.025 55 Y CB 1.490 39.991 38.460 0.068 0.000 1.266 55 Y HN 0.619 nan 8.280 nan 0.000 0.448 56 F N 4.086 124.107 119.950 0.117 0.000 2.404 56 F HA 0.802 5.319 4.527 -0.018 0.000 0.339 56 F C -1.771 174.112 175.800 0.138 0.000 1.105 56 F CA -1.393 56.658 58.000 0.085 0.000 1.087 56 F CB 0.735 39.777 39.000 0.071 0.000 1.143 56 F HN 0.334 nan 8.300 nan 0.000 0.491 57 L N 5.887 126.821 121.223 -0.483 0.000 2.431 57 L HA 0.611 4.940 4.340 -0.017 0.000 0.266 57 L C -0.670 175.889 176.870 -0.518 0.000 0.978 57 L CA -0.572 53.991 54.840 -0.461 0.000 0.822 57 L CB 2.392 44.162 42.059 -0.481 0.000 1.310 57 L HN 0.643 nan 8.230 nan 0.000 0.409 58 R N 0.224 120.555 120.500 -0.282 0.000 2.960 58 R HA 0.736 5.066 4.340 -0.017 0.000 0.249 58 R C -0.767 175.582 176.300 0.081 0.000 1.192 58 R CA -1.256 54.760 56.100 -0.141 0.000 1.035 58 R CB 0.571 30.787 30.300 -0.141 0.000 1.234 58 R HN 0.544 nan 8.270 nan 0.000 0.493 59 R N 0.290 120.838 120.500 0.080 0.000 2.500 59 R HA 0.291 4.621 4.340 -0.017 0.000 0.281 59 R C -0.066 176.284 176.300 0.084 0.000 0.953 59 R CA 1.407 57.562 56.100 0.092 0.000 1.108 59 R CB -0.376 29.970 30.300 0.077 0.000 0.901 59 R HN 0.815 nan 8.270 nan 0.000 0.410 60 G N 2.123 110.978 108.800 0.090 0.000 2.369 60 G HA2 0.075 4.025 3.960 -0.017 0.000 0.295 60 G HA3 0.075 4.025 3.960 -0.017 0.000 0.295 60 G C -1.911 173.028 174.900 0.065 0.000 1.298 60 G CA -0.533 44.581 45.100 0.024 0.000 0.940 60 G HN 0.658 nan 8.290 nan 0.000 0.536 61 D N -0.400 119.968 120.400 -0.054 0.000 2.185 61 D HA 0.637 5.266 4.640 -0.017 0.000 0.247 61 D C -1.070 175.269 176.300 0.064 0.000 1.027 61 D CA 0.116 54.186 54.000 0.117 0.000 0.861 61 D CB 1.262 42.104 40.800 0.070 0.000 1.202 61 D HN 0.358 nan 8.370 nan 0.000 0.453 62 Y N 1.459 122.004 120.300 0.409 0.000 2.526 62 Y HA 0.255 4.795 4.550 -0.017 0.000 0.328 62 Y C -1.643 174.342 175.900 0.142 0.000 0.995 62 Y CA -2.073 56.209 58.100 0.304 0.000 1.304 62 Y CB 1.873 40.625 38.460 0.486 0.000 1.096 62 Y HN 0.277 nan 8.280 nan 0.000 0.499 63 P HA -0.055 nan 4.420 nan 0.000 0.230 63 P C -0.502 176.579 177.300 -0.365 0.000 1.158 63 P CA 1.137 63.942 63.100 -0.492 0.000 0.769 63 P CB 0.676 32.184 31.700 -0.321 0.000 0.807 64 D N -2.075 118.182 120.400 -0.239 0.000 2.615 64 D HA 0.005 4.634 4.640 -0.017 0.000 0.267 64 D C 0.742 176.669 176.300 -0.622 0.000 1.236 64 D CA -1.061 52.729 54.000 -0.350 0.000 0.839 64 D CB -0.243 40.318 40.800 -0.398 0.000 1.380 64 D HN -0.096 nan 8.370 nan 0.000 0.433 65 Y N -0.535 119.290 120.300 -0.791 0.000 2.352 65 Y HA -0.000 4.539 4.550 -0.017 0.000 0.292 65 Y C 1.706 176.822 175.900 -1.306 0.000 1.136 65 Y CA 1.225 58.326 58.100 -1.665 0.000 1.227 65 Y CB -0.898 36.999 38.460 -0.938 0.000 0.991 65 Y HN 0.242 nan 8.280 nan 0.000 0.545 66 Q N 0.675 120.003 119.800 -0.787 0.000 2.234 66 Q HA -0.203 4.127 4.340 -0.017 0.000 0.206 66 Q C 2.211 178.033 176.000 -0.297 0.000 0.980 66 Q CA 1.805 57.352 55.803 -0.426 0.000 0.869 66 Q CB -0.424 28.097 28.738 -0.362 0.000 0.912 66 Q HN 0.620 nan 8.270 nan 0.000 0.436 67 Q N -0.462 119.158 119.800 -0.301 0.000 2.181 67 Q HA -0.165 4.165 4.340 -0.017 0.000 0.205 67 Q C 0.843 177.006 176.000 0.271 0.000 0.980 67 Q CA 1.709 57.507 55.803 -0.009 0.000 0.862 67 Q CB -0.156 28.617 28.738 0.058 0.000 0.905 67 Q HN 0.709 nan 8.270 nan 0.000 0.429 68 W N -1.817 119.650 121.300 0.279 0.000 3.239 68 W HA 0.424 5.076 4.660 -0.015 0.000 0.348 68 W C -0.330 176.283 176.519 0.155 0.000 1.183 68 W CA -0.223 57.249 57.345 0.211 0.000 1.819 68 W CB -0.395 29.049 29.460 -0.027 0.000 1.091 68 W HN 0.007 nan 8.180 nan 0.000 0.629 69 M N 0.832 120.458 119.600 0.044 0.000 2.818 69 M HA -0.153 4.317 4.480 -0.017 0.000 0.204 69 M C 0.867 177.223 176.300 0.093 0.000 0.552 69 M CA 1.177 56.545 55.300 0.113 0.000 0.687 69 M CB -2.213 30.554 32.600 0.278 0.000 2.512 69 M HN 0.320 nan 8.290 nan 0.000 0.563 70 G N 0.203 108.800 108.800 -0.338 0.000 2.636 70 G HA2 0.374 4.324 3.960 -0.017 0.000 0.246 70 G HA3 0.374 4.324 3.960 -0.017 0.000 0.246 70 G C 0.598 175.465 174.900 -0.054 0.000 1.216 70 G CA -0.656 44.184 45.100 -0.433 0.000 0.854 70 G HN 0.223 nan 8.290 nan 0.000 0.572 71 L N 0.664 121.892 121.223 0.008 0.000 2.477 71 L HA 0.234 4.564 4.340 -0.017 0.000 0.220 71 L C 0.925 177.638 176.870 -0.262 0.000 1.106 71 L CA 0.574 55.427 54.840 0.023 0.000 0.851 71 L CB -1.471 40.673 42.059 0.142 0.000 0.994 71 L HN 0.885 nan 8.230 nan 0.000 0.462 72 N N -2.823 115.479 118.700 -0.663 0.000 3.387 72 N HA 0.054 4.784 4.740 -0.017 0.000 0.294 72 N C -0.592 174.368 175.510 -0.917 0.000 1.519 72 N CA -0.179 52.351 53.050 -0.866 0.000 0.875 72 N CB -0.074 38.255 38.487 -0.264 0.000 1.657 72 N HN -0.146 nan 8.380 nan 0.000 0.527 73 D N -1.367 118.782 120.400 -0.419 0.000 2.395 73 D HA 0.208 4.838 4.640 -0.017 0.000 0.226 73 D C -0.799 175.518 176.300 0.029 0.000 1.146 73 D CA -0.172 53.789 54.000 -0.064 0.000 0.830 73 D CB -0.512 40.364 40.800 0.126 0.000 0.958 73 D HN 0.345 nan 8.370 nan 0.000 0.501 74 S N 0.349 116.050 115.700 0.000 0.000 2.422 74 S HA 0.483 4.942 4.470 -0.017 0.000 0.298 74 S C -0.033 174.599 174.600 0.053 0.000 1.118 74 S CA -0.583 57.633 58.200 0.028 0.000 1.083 74 S CB 0.722 63.938 63.200 0.027 0.000 0.971 74 S HN 0.203 nan 8.310 nan 0.000 0.478 75 I N 3.476 124.047 120.570 0.002 0.000 2.439 75 I HA 0.396 4.556 4.170 -0.017 0.000 0.283 75 I C 0.816 176.870 176.117 -0.106 0.000 1.023 75 I CA -0.162 61.108 61.300 -0.050 0.000 1.100 75 I CB 1.518 39.419 38.000 -0.165 0.000 1.238 75 I HN 0.544 nan 8.210 nan 0.000 0.445 76 R N 2.851 123.328 120.500 -0.037 0.000 2.404 76 R HA 0.288 4.618 4.340 -0.017 0.000 0.237 76 R C -0.055 176.213 176.300 -0.053 0.000 0.907 76 R CA 0.071 56.138 56.100 -0.054 0.000 1.063 76 R CB 0.625 30.908 30.300 -0.029 0.000 1.134 76 R HN 0.700 nan 8.270 nan 0.000 0.529 77 S N -0.644 115.066 115.700 0.017 0.000 2.587 77 S HA 0.586 5.046 4.470 -0.017 0.000 0.269 77 S C -0.854 173.957 174.600 0.352 0.000 1.154 77 S CA -1.014 57.236 58.200 0.083 0.000 0.824 77 S CB 1.742 64.838 63.200 -0.173 0.000 1.118 77 S HN 0.257 nan 8.310 nan 0.000 0.462 78 C N 0.095 119.721 119.300 0.544 0.000 3.239 78 C HA 0.967 5.417 4.460 -0.017 0.000 0.329 78 C C -0.986 174.482 174.990 0.796 0.000 1.252 78 C CA -0.748 58.691 59.018 0.703 0.000 1.323 78 C CB 0.985 29.094 27.740 0.615 0.000 1.663 78 C HN 1.509 nan 8.230 nan 0.000 0.487 79 R N 1.552 122.474 120.500 0.703 0.000 2.626 79 R HA 0.772 5.102 4.340 -0.017 0.000 0.274 79 R C -2.048 174.351 176.300 0.166 0.000 1.031 79 R CA -0.670 55.658 56.100 0.379 0.000 0.898 79 R CB 1.522 31.863 30.300 0.069 0.000 1.222 79 R HN 0.857 nan 8.270 nan 0.000 0.455 80 L N 4.532 125.605 121.223 -0.251 0.000 2.290 80 L HA 0.423 4.752 4.340 -0.017 0.000 0.284 80 L C -0.667 175.995 176.870 -0.347 0.000 1.078 80 L CA -0.386 53.969 54.840 -0.809 0.000 0.815 80 L CB 0.906 42.434 42.059 -0.886 0.000 1.162 80 L HN 0.641 nan 8.230 nan 0.000 0.435 81 I N 7.878 128.284 120.570 -0.274 0.000 2.301 81 I HA 0.261 4.420 4.170 -0.017 0.000 0.292 81 I C -1.774 174.288 176.117 -0.092 0.000 1.046 81 I CA -1.801 59.439 61.300 -0.100 0.000 1.282 81 I CB 0.720 38.725 38.000 0.008 0.000 1.409 81 I HN 0.542 nan 8.210 nan 0.000 0.484 82 P HA 0.017 nan 4.420 nan 0.000 0.268 82 P C -0.532 176.775 177.300 0.010 0.000 1.204 82 P CA 0.145 63.222 63.100 -0.039 0.000 0.768 82 P CB 0.452 32.124 31.700 -0.046 0.000 0.842 83 H N 1.879 120.914 119.070 -0.059 0.000 2.597 83 H HA 0.580 5.128 4.556 -0.013 0.000 0.370 83 H C -0.895 174.389 175.328 -0.073 0.000 1.281 83 H CA -0.628 55.391 56.048 -0.047 0.000 1.422 83 H CB 0.713 30.462 29.762 -0.023 0.000 1.524 83 H HN 0.606 nan 8.280 nan 0.000 0.607 84 A N 1.940 124.201 122.820 -0.932 0.000 2.539 84 A HA 0.609 4.919 4.320 -0.017 0.000 0.296 84 A C -0.037 177.009 177.584 -0.897 0.000 1.073 84 A CA -0.368 51.224 52.037 -0.742 0.000 0.700 84 A CB 1.342 19.980 19.000 -0.602 0.000 1.296 84 A HN 1.039 nan 8.150 nan 0.000 0.405 88 H N 1.842 120.896 119.070 -0.025 0.000 2.637 88 H HA 0.818 5.370 4.556 -0.007 0.000 0.363 88 H C -0.029 175.501 175.328 0.337 0.000 1.131 88 H CA -0.662 55.440 56.048 0.090 0.000 1.183 88 H CB 1.649 31.243 29.762 -0.280 0.000 1.637 88 H HN 0.579 nan 8.280 nan 0.000 0.531 89 R N 2.877 123.722 120.500 0.574 0.000 2.563 89 R HA 0.395 4.725 4.340 -0.017 0.000 0.262 89 R C -2.328 174.057 176.300 0.141 0.000 1.128 89 R CA -0.638 55.656 56.100 0.323 0.000 0.969 89 R CB 1.533 31.925 30.300 0.154 0.000 1.251 89 R HN 0.488 nan 8.270 nan 0.000 0.442 90 L N 3.768 124.901 121.223 -0.149 0.000 2.434 90 L HA 0.615 4.945 4.340 -0.017 0.000 0.260 90 L C -1.247 175.425 176.870 -0.330 0.000 0.983 90 L CA -0.663 53.936 54.840 -0.402 0.000 0.820 90 L CB 2.371 43.785 42.059 -1.076 0.000 1.361 90 L HN 0.773 nan 8.230 nan 0.000 0.410 91 R N 4.370 124.715 120.500 -0.259 0.000 2.439 91 R HA 0.662 4.992 4.340 -0.017 0.000 0.310 91 R C -1.132 174.972 176.300 -0.327 0.000 0.955 91 R CA -0.750 55.175 56.100 -0.291 0.000 0.853 91 R CB 1.993 32.176 30.300 -0.195 0.000 1.171 91 R HN 0.446 nan 8.270 nan 0.000 0.449 92 L N 3.369 124.318 121.223 -0.456 0.000 2.307 92 L HA 0.501 4.830 4.340 -0.017 0.000 0.282 92 L C -0.726 175.824 176.870 -0.534 0.000 1.051 92 L CA -0.862 53.735 54.840 -0.406 0.000 0.804 92 L CB 0.517 42.308 42.059 -0.446 0.000 1.197 92 L HN 0.428 nan 8.230 nan 0.000 0.431 93 Y N 0.008 120.220 120.300 -0.147 0.000 2.468 93 Y HA 0.169 4.707 4.550 -0.019 0.000 0.342 93 Y C 0.998 176.810 175.900 -0.147 0.000 1.021 93 Y CA -0.717 57.341 58.100 -0.071 0.000 1.079 93 Y CB 1.797 40.288 38.460 0.053 0.000 1.226 93 Y HN 0.642 nan 8.280 nan 0.000 0.460 94 E N 1.950 122.202 120.200 0.087 0.000 2.031 94 E HA -0.084 4.255 4.350 -0.017 0.000 0.193 94 E C -0.153 176.551 176.600 0.173 0.000 0.994 94 E CA 1.276 57.732 56.400 0.094 0.000 0.800 94 E CB 0.305 30.138 29.700 0.221 0.000 0.752 94 E HN 0.614 nan 8.360 nan 0.000 0.447 95 R N 0.135 120.734 120.500 0.165 0.000 2.919 95 R HA 0.346 4.675 4.340 -0.017 0.000 0.260 95 R C -0.548 175.786 176.300 0.056 0.000 1.067 95 R CA -0.901 55.247 56.100 0.080 0.000 1.003 95 R CB 0.832 31.137 30.300 0.009 0.000 1.192 95 R HN 0.029 nan 8.270 nan 0.000 0.488 96 E N 1.038 121.231 120.200 -0.012 0.000 2.459 96 E HA -0.146 4.194 4.350 -0.017 0.000 0.264 96 E C -0.508 175.930 176.600 -0.270 0.000 1.055 96 E CA 0.636 56.978 56.400 -0.096 0.000 0.957 96 E CB 0.260 29.898 29.700 -0.104 0.000 0.952 96 E HN 0.439 nan 8.360 nan 0.000 0.448 97 D N 2.413 122.502 120.400 -0.517 0.000 2.708 97 D HA -0.248 4.382 4.640 -0.017 0.000 0.236 97 D C -0.739 175.089 176.300 -0.788 0.000 1.146 97 D CA 1.162 54.695 54.000 -0.777 0.000 0.662 97 D CB -1.181 39.430 40.800 -0.316 0.000 1.059 97 D HN 0.600 nan 8.370 nan 0.000 0.428 98 Y N -3.168 116.897 120.300 -0.392 0.000 3.491 98 Y HA -0.352 4.190 4.550 -0.014 0.000 0.215 98 Y C 1.000 176.680 175.900 -0.366 0.000 1.219 98 Y CA 1.046 58.611 58.100 -0.891 0.000 1.485 98 Y CB -2.405 35.421 38.460 -1.055 0.000 1.450 98 Y HN 0.263 nan 8.280 nan 0.000 0.603 99 R N 0.099 120.580 120.500 -0.033 0.000 2.782 99 R HA 0.742 5.072 4.340 -0.017 0.000 0.258 99 R C 1.030 177.452 176.300 0.203 0.000 1.055 99 R CA -0.402 55.754 56.100 0.093 0.000 1.065 99 R CB 1.461 31.775 30.300 0.022 0.000 1.172 99 R HN 0.479 nan 8.270 nan 0.000 0.510 100 G N 0.777 109.679 108.800 0.169 0.000 2.681 100 G HA2 -0.277 3.673 3.960 -0.017 0.000 0.220 100 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.220 100 G C -0.905 174.118 174.900 0.205 0.000 1.353 100 G CA -0.361 44.843 45.100 0.172 0.000 0.872 100 G HN 0.561 nan 8.290 nan 0.000 0.557 101 Q N -0.391 119.527 119.800 0.196 0.000 2.395 101 Q HA 0.553 4.882 4.340 -0.017 0.000 0.271 101 Q C 0.453 176.511 176.000 0.097 0.000 1.026 101 Q CA 0.236 56.140 55.803 0.168 0.000 0.900 101 Q CB 0.589 29.459 28.738 0.220 0.000 1.266 101 Q HN 0.803 nan 8.270 nan 0.000 0.430 102 M N 5.539 125.113 119.600 -0.044 0.000 2.321 102 M HA 0.420 4.890 4.480 -0.017 0.000 0.315 102 M C -1.775 174.383 176.300 -0.237 0.000 1.052 102 M CA -0.678 54.409 55.300 -0.355 0.000 0.936 102 M CB 1.129 33.451 32.600 -0.464 0.000 1.639 102 M HN 0.649 nan 8.290 nan 0.000 0.433 103 I N 3.522 123.906 120.570 -0.310 0.000 2.406 103 I HA 0.410 4.569 4.170 -0.017 0.000 0.290 103 I C -0.397 175.505 176.117 -0.358 0.000 0.999 103 I CA -0.392 60.722 61.300 -0.310 0.000 1.124 103 I CB 1.795 39.516 38.000 -0.466 0.000 1.289 103 I HN 0.747 nan 8.210 nan 0.000 0.441 104 E N 7.244 127.289 120.200 -0.259 0.000 2.171 104 E HA 0.640 4.980 4.350 -0.017 0.000 0.271 104 E C -1.118 175.391 176.600 -0.153 0.000 0.916 104 E CA -0.627 55.648 56.400 -0.207 0.000 0.774 104 E CB 1.961 31.592 29.700 -0.116 0.000 1.128 104 E HN 0.620 nan 8.360 nan 0.000 0.403 105 I N 1.294 121.770 120.570 -0.157 0.000 2.646 105 I HA 0.550 4.710 4.170 -0.017 0.000 0.299 105 I C 0.090 176.280 176.117 0.123 0.000 1.036 105 I CA -0.730 60.562 61.300 -0.015 0.000 1.074 105 I CB 2.253 40.246 38.000 -0.012 0.000 1.258 105 I HN 0.565 nan 8.210 nan 0.000 0.430 106 T N -0.048 114.660 114.554 0.258 0.000 3.170 106 T HA 0.454 4.794 4.350 -0.017 0.000 0.288 106 T C -0.113 174.806 174.700 0.365 0.000 0.992 106 T CA -0.302 62.014 62.100 0.359 0.000 0.909 106 T CB -0.280 68.716 68.868 0.213 0.000 1.133 106 T HN 0.827 nan 8.240 nan 0.000 0.530 107 E N 0.596 121.035 120.200 0.398 0.000 2.429 107 E HA 0.534 4.873 4.350 -0.017 0.000 0.276 107 E C -1.707 175.096 176.600 0.338 0.000 0.953 107 E CA -1.201 55.351 56.400 0.253 0.000 0.787 107 E CB 0.597 30.387 29.700 0.150 0.000 1.307 107 E HN -0.024 nan 8.360 nan 0.000 0.458 108 D N 0.337 120.850 120.400 0.189 0.000 2.443 108 D HA 0.092 4.722 4.640 -0.017 0.000 0.239 108 D C -0.731 175.753 176.300 0.306 0.000 1.136 108 D CA -0.003 54.149 54.000 0.254 0.000 0.879 108 D CB 0.978 41.863 40.800 0.141 0.000 1.195 108 D HN 0.355 nan 8.370 nan 0.000 0.443 109 C N 2.327 121.851 119.300 0.374 0.000 2.386 109 C HA 0.203 4.653 4.460 -0.017 0.000 0.318 109 C C 1.631 176.706 174.990 0.141 0.000 1.128 109 C CA -0.452 58.719 59.018 0.254 0.000 1.438 109 C CB -0.638 27.268 27.740 0.277 0.000 1.987 109 C HN 0.605 nan 8.230 nan 0.000 0.426 110 S N 2.588 118.255 115.700 -0.055 0.000 2.382 110 S HA -0.056 4.404 4.470 -0.017 0.000 0.228 110 S C 0.806 175.210 174.600 -0.327 0.000 1.027 110 S CA 0.934 58.845 58.200 -0.481 0.000 0.991 110 S CB -0.064 62.954 63.200 -0.304 0.000 0.823 110 S HN 0.819 nan 8.310 nan 0.000 0.469 111 S N -0.385 115.223 115.700 -0.154 0.000 2.736 111 S HA 0.535 4.994 4.470 -0.017 0.000 0.285 111 S C 0.112 174.684 174.600 -0.047 0.000 1.163 111 S CA -0.743 57.392 58.200 -0.109 0.000 1.025 111 S CB 1.350 64.474 63.200 -0.128 0.000 1.030 111 S HN 0.190 nan 8.310 nan 0.000 0.486 112 L N 4.447 125.691 121.223 0.036 0.000 2.049 112 L HA 0.121 4.451 4.340 -0.017 0.000 0.203 112 L C 2.636 179.554 176.870 0.080 0.000 1.074 112 L CA 1.630 56.564 54.840 0.157 0.000 0.749 112 L CB -0.373 41.803 42.059 0.195 0.000 0.907 112 L HN 0.707 nan 8.230 nan 0.000 0.439 113 Q N -0.211 119.606 119.800 0.029 0.000 2.077 113 Q HA -0.246 4.084 4.340 -0.017 0.000 0.206 113 Q C 1.820 177.674 176.000 -0.244 0.000 0.989 113 Q CA 2.193 57.979 55.803 -0.029 0.000 0.853 113 Q CB -0.241 28.495 28.738 -0.003 0.000 0.907 113 Q HN 0.567 nan 8.270 nan 0.000 0.418 114 D N -0.613 119.641 120.400 -0.243 0.000 2.077 114 D HA -0.114 4.516 4.640 -0.017 0.000 0.196 114 D C 1.955 177.935 176.300 -0.533 0.000 0.986 114 D CA 0.751 54.542 54.000 -0.349 0.000 0.829 114 D CB -0.233 40.444 40.800 -0.204 0.000 0.983 114 D HN 0.055 nan 8.370 nan 0.000 0.453 115 R N -0.466 119.769 120.500 -0.442 0.000 2.075 115 R HA -0.032 4.298 4.340 -0.017 0.000 0.232 115 R C 1.307 177.145 176.300 -0.769 0.000 1.126 115 R CA 0.934 56.648 56.100 -0.642 0.000 0.963 115 R CB -0.170 29.671 30.300 -0.767 0.000 0.858 115 R HN 0.234 nan 8.270 nan 0.000 0.435 116 F N -1.328 118.516 119.950 -0.176 0.000 2.706 116 F HA 0.258 4.775 4.527 -0.016 0.000 0.313 116 F C 0.309 176.017 175.800 -0.153 0.000 1.096 116 F CA -0.321 57.618 58.000 -0.101 0.000 1.219 116 F CB 0.238 39.253 39.000 0.025 0.000 1.051 116 F HN 0.100 nan 8.300 nan 0.000 0.568 117 H N -1.570 117.502 119.070 0.004 0.000 2.992 117 H HA -0.192 4.354 4.556 -0.017 0.000 0.266 117 H C -0.455 174.863 175.328 -0.016 0.000 1.200 117 H CA 0.573 56.595 56.048 -0.043 0.000 1.135 117 H CB -1.992 27.703 29.762 -0.111 0.000 1.282 117 H HN 0.130 nan 8.280 nan 0.000 0.351 118 F N 0.406 120.446 119.950 0.150 0.000 2.470 118 F HA 0.330 4.847 4.527 -0.016 0.000 0.329 118 F C 1.376 177.221 175.800 0.075 0.000 1.072 118 F CA -0.800 57.270 58.000 0.117 0.000 0.989 118 F CB 1.432 40.493 39.000 0.101 0.000 1.193 118 F HN -0.114 nan 8.300 nan 0.000 0.481 119 N N 0.247 119.131 118.700 0.307 0.000 2.239 119 N HA 0.107 4.836 4.740 -0.017 0.000 0.208 119 N C -0.900 174.664 175.510 0.089 0.000 1.200 119 N CA 0.359 53.505 53.050 0.159 0.000 0.895 119 N CB 0.689 39.255 38.487 0.132 0.000 1.085 119 N HN 0.668 nan 8.380 nan 0.000 0.500 120 E N -0.204 120.039 120.200 0.071 0.000 2.383 120 E HA 0.384 4.724 4.350 -0.017 0.000 0.275 120 E C -1.226 175.251 176.600 -0.206 0.000 0.918 120 E CA -0.744 55.608 56.400 -0.081 0.000 0.764 120 E CB 2.326 31.991 29.700 -0.058 0.000 1.252 120 E HN -0.093 nan 8.360 nan 0.000 0.449 121 I N 1.945 122.354 120.570 -0.269 0.000 2.533 121 I HA 0.216 4.375 4.170 -0.017 0.000 0.290 121 I C 0.032 176.079 176.117 -0.117 0.000 1.056 121 I CA -0.458 60.692 61.300 -0.250 0.000 1.057 121 I CB 1.282 39.123 38.000 -0.265 0.000 1.240 121 I HN 0.685 nan 8.210 nan 0.000 0.423 122 H N 2.315 121.470 119.070 0.143 0.000 2.592 122 H HA 0.227 4.772 4.556 -0.017 0.000 0.265 122 H C 0.320 175.809 175.328 0.268 0.000 0.955 122 H CA 0.295 56.481 56.048 0.230 0.000 1.175 122 H CB 0.642 30.474 29.762 0.116 0.000 1.433 122 H HN 0.610 nan 8.280 nan 0.000 0.537 123 S N -0.460 115.458 115.700 0.362 0.000 2.552 123 S HA 0.590 5.050 4.470 -0.017 0.000 0.272 123 S C -1.492 173.336 174.600 0.380 0.000 1.150 123 S CA -1.032 57.366 58.200 0.330 0.000 0.849 123 S CB 1.758 64.898 63.200 -0.099 0.000 1.113 123 S HN 0.093 nan 8.310 nan 0.000 0.458 124 L N 1.373 122.857 121.223 0.436 0.000 2.469 124 L HA 0.620 4.950 4.340 -0.017 0.000 0.256 124 L C -0.927 176.195 176.870 0.419 0.000 1.006 124 L CA -0.642 54.367 54.840 0.281 0.000 0.832 124 L CB 2.485 44.435 42.059 -0.180 0.000 1.421 124 L HN 0.950 nan 8.230 nan 0.000 0.410 125 N N 0.682 119.536 118.700 0.258 0.000 2.540 125 N HA 0.427 5.157 4.740 -0.017 0.000 0.275 125 N C -1.609 173.937 175.510 0.060 0.000 1.053 125 N CA -0.454 52.700 53.050 0.173 0.000 0.876 125 N CB 1.846 40.389 38.487 0.094 0.000 1.284 125 N HN 0.234 nan 8.380 nan 0.000 0.518 126 V N 5.643 125.621 119.914 0.107 0.000 2.372 126 V HA 0.121 4.231 4.120 -0.017 0.000 0.261 126 V C 1.352 177.493 176.094 0.079 0.000 1.055 126 V CA -0.185 62.150 62.300 0.057 0.000 0.930 126 V CB 0.708 32.617 31.823 0.142 0.000 1.031 126 V HN 0.710 nan 8.190 nan 0.000 0.479 127 L N 3.254 124.510 121.223 0.055 0.000 2.102 127 L HA 0.217 4.547 4.340 -0.017 0.000 0.202 127 L C 0.703 177.608 176.870 0.059 0.000 1.076 127 L CA 1.043 55.911 54.840 0.047 0.000 0.761 127 L CB 0.035 42.111 42.059 0.028 0.000 0.921 127 L HN 0.569 nan 8.230 nan 0.000 0.444 128 E N -0.928 119.336 120.200 0.106 0.000 2.293 128 E HA 0.530 4.870 4.350 -0.017 0.000 0.270 128 E C -0.265 176.364 176.600 0.048 0.000 0.879 128 E CA -0.334 56.090 56.400 0.040 0.000 0.756 128 E CB 2.015 31.713 29.700 -0.003 0.000 1.208 128 E HN 0.161 nan 8.360 nan 0.000 0.428 129 G N 1.454 110.150 108.800 -0.174 0.000 2.916 129 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.533 129 G HA3 -0.225 3.725 3.960 -0.017 0.000 0.533 129 G C -0.426 174.480 174.900 0.011 0.000 1.516 129 G CA -0.442 44.442 45.100 -0.361 0.000 0.944 129 G HN 0.412 nan 8.290 nan 0.000 0.555 130 S N -0.204 115.473 115.700 -0.039 0.000 2.525 130 S HA 0.781 5.240 4.470 -0.017 0.000 0.290 130 S C -0.691 173.869 174.600 -0.066 0.000 1.152 130 S CA -0.167 58.072 58.200 0.066 0.000 1.072 130 S CB 1.208 64.408 63.200 0.001 0.000 1.027 130 S HN 0.586 nan 8.310 nan 0.000 0.500 131 W N 0.532 121.791 121.300 -0.069 0.000 3.029 131 W HA 0.647 5.293 4.660 -0.024 0.000 0.339 131 W C -1.260 175.112 176.519 -0.245 0.000 1.198 131 W CA -0.718 56.540 57.345 -0.145 0.000 1.148 131 W CB 1.088 30.477 29.460 -0.117 0.000 1.451 131 W HN 0.285 nan 8.180 nan 0.000 0.564 132 V N 3.243 123.118 119.914 -0.065 0.000 2.448 132 V HA 0.429 4.538 4.120 -0.017 0.000 0.295 132 V C -0.645 175.361 176.094 -0.147 0.000 1.025 132 V CA -1.095 61.053 62.300 -0.253 0.000 0.859 132 V CB 1.342 32.858 31.823 -0.512 0.000 0.988 132 V HN 0.475 nan 8.190 nan 0.000 0.431 133 L N 5.623 126.738 121.223 -0.179 0.000 2.295 133 L HA 0.644 4.973 4.340 -0.017 0.000 0.285 133 L C -1.385 175.435 176.870 -0.084 0.000 1.035 133 L CA -0.279 54.528 54.840 -0.054 0.000 0.806 133 L CB 1.059 43.031 42.059 -0.144 0.000 1.214 133 L HN 0.580 nan 8.230 nan 0.000 0.426 134 Y N 2.108 122.509 120.300 0.170 0.000 2.409 134 Y HA 0.185 4.725 4.550 -0.016 0.000 0.339 134 Y C 1.058 177.065 175.900 0.177 0.000 1.033 134 Y CA -0.631 57.573 58.100 0.173 0.000 1.094 134 Y CB 1.676 40.255 38.460 0.198 0.000 1.210 134 Y HN 0.702 nan 8.280 nan 0.000 0.456 135 E N 0.528 120.929 120.200 0.334 0.000 2.338 135 E HA -0.032 4.308 4.350 -0.017 0.000 0.197 135 E C -0.472 176.240 176.600 0.187 0.000 1.007 135 E CA 1.077 57.633 56.400 0.259 0.000 0.849 135 E CB 0.216 30.064 29.700 0.247 0.000 0.774 135 E HN 0.269 nan 8.360 nan 0.000 0.506 136 L N 0.389 121.729 121.223 0.195 0.000 2.309 136 L HA 0.507 4.836 4.340 -0.017 0.000 0.261 136 L C -2.490 174.410 176.870 0.050 0.000 1.021 136 L CA -3.106 51.798 54.840 0.107 0.000 0.823 136 L CB 1.608 43.721 42.059 0.089 0.000 1.366 136 L HN -0.153 nan 8.230 nan 0.000 0.423 137 P HA 0.151 nan 4.420 nan 0.000 0.270 137 P C -0.048 177.112 177.300 -0.233 0.000 1.223 137 P CA 0.173 63.194 63.100 -0.133 0.000 0.785 137 P CB 0.365 32.005 31.700 -0.101 0.000 0.923 138 N N -0.235 118.183 118.700 -0.468 0.000 2.753 138 N HA -0.230 4.500 4.740 -0.017 0.000 0.251 138 N C -0.730 174.495 175.510 -0.474 0.000 1.097 138 N CA 0.827 53.537 53.050 -0.566 0.000 0.786 138 N CB -1.524 36.819 38.487 -0.240 0.000 1.137 138 N HN 0.507 nan 8.380 nan 0.000 0.566 139 Y N -1.821 118.263 120.300 -0.360 0.000 3.128 139 Y HA -0.266 4.275 4.550 -0.016 0.000 0.187 139 Y C 0.720 176.210 175.900 -0.684 0.000 1.597 139 Y CA 0.806 58.302 58.100 -1.007 0.000 1.183 139 Y CB -2.280 35.677 38.460 -0.840 0.000 1.454 139 Y HN 0.258 nan 8.280 nan 0.000 0.460 140 R N -0.668 119.776 120.500 -0.092 0.000 2.846 140 R HA 0.807 5.136 4.340 -0.017 0.000 0.263 140 R C 0.771 177.230 176.300 0.265 0.000 1.080 140 R CA -0.833 55.348 56.100 0.135 0.000 0.961 140 R CB 1.994 32.338 30.300 0.075 0.000 1.231 140 R HN 0.691 nan 8.270 nan 0.000 0.465 141 G N 0.672 109.613 108.800 0.234 0.000 2.660 141 G HA2 -0.198 3.752 3.960 -0.017 0.000 0.215 141 G HA3 -0.198 3.752 3.960 -0.017 0.000 0.215 141 G C -1.078 173.951 174.900 0.215 0.000 1.345 141 G CA -0.797 44.428 45.100 0.207 0.000 0.877 141 G HN 0.335 nan 8.290 nan 0.000 0.549 142 R N 0.837 121.408 120.500 0.119 0.000 2.623 142 R HA 0.301 4.631 4.340 -0.017 0.000 0.271 142 R C 0.718 176.842 176.300 -0.294 0.000 1.043 142 R CA 0.396 56.446 56.100 -0.083 0.000 1.083 142 R CB 0.006 30.276 30.300 -0.049 0.000 0.974 142 R HN 0.692 nan 8.270 nan 0.000 0.436 143 Q N 2.002 121.453 119.800 -0.582 0.000 2.345 143 Q HA 0.495 4.825 4.340 -0.017 0.000 0.268 143 Q C -1.183 174.265 176.000 -0.919 0.000 1.054 143 Q CA -0.628 54.779 55.803 -0.661 0.000 0.835 143 Q CB 2.248 30.729 28.738 -0.428 0.000 1.339 143 Q HN 0.419 nan 8.270 nan 0.000 0.447 144 Y N 0.607 120.796 120.300 -0.186 0.000 2.354 144 Y HA 0.338 4.877 4.550 -0.019 0.000 0.330 144 Y C -0.888 174.937 175.900 -0.125 0.000 1.011 144 Y CA -1.016 57.045 58.100 -0.065 0.000 1.099 144 Y CB 1.240 39.760 38.460 0.100 0.000 1.179 144 Y HN 0.493 nan 8.280 nan 0.000 0.442 145 L N 4.950 126.218 121.223 0.074 0.000 2.367 145 L HA 0.497 4.826 4.340 -0.017 0.000 0.275 145 L C -1.158 175.757 176.870 0.074 0.000 1.129 145 L CA -0.150 54.706 54.840 0.027 0.000 0.839 145 L CB 0.295 42.398 42.059 0.073 0.000 1.133 145 L HN 0.602 nan 8.230 nan 0.000 0.453 146 L N 6.465 127.699 121.223 0.018 0.000 2.316 146 L HA 0.560 4.890 4.340 -0.017 0.000 0.280 146 L C 0.179 177.138 176.870 0.148 0.000 1.006 146 L CA -0.454 54.374 54.840 -0.020 0.000 0.836 146 L CB 1.259 43.196 42.059 -0.204 0.000 1.221 146 L HN 0.662 nan 8.230 nan 0.000 0.418 147 R N 2.762 123.412 120.500 0.250 0.000 2.691 147 R HA 0.516 4.846 4.340 -0.017 0.000 0.259 147 R C -2.401 174.040 176.300 0.234 0.000 1.048 147 R CA -1.868 54.350 56.100 0.198 0.000 1.086 147 R CB 1.085 31.475 30.300 0.150 0.000 1.166 147 R HN 0.244 nan 8.270 nan 0.000 0.526 148 P HA 0.056 nan 4.420 nan 0.000 0.264 148 P C -0.496 176.872 177.300 0.113 0.000 1.183 148 P CA 0.650 63.826 63.100 0.127 0.000 0.763 148 P CB 0.616 32.351 31.700 0.059 0.000 0.807 149 G N 1.780 110.648 108.800 0.114 0.000 2.369 149 G HA2 0.155 4.105 3.960 -0.017 0.000 0.293 149 G HA3 0.155 4.105 3.960 -0.017 0.000 0.293 149 G C -1.763 173.161 174.900 0.039 0.000 1.301 149 G CA -0.763 44.345 45.100 0.013 0.000 0.913 149 G HN 0.408 nan 8.290 nan 0.000 0.540 150 E N -1.099 119.033 120.200 -0.113 0.000 2.244 150 E HA 0.712 5.052 4.350 -0.017 0.000 0.266 150 E C -1.635 174.871 176.600 -0.157 0.000 0.914 150 E CA -0.602 55.816 56.400 0.031 0.000 0.794 150 E CB 2.027 31.730 29.700 0.005 0.000 1.210 150 E HN 0.438 nan 8.360 nan 0.000 0.414 151 Y N 0.711 121.192 120.300 0.302 0.000 2.333 151 Y HA 0.298 4.836 4.550 -0.019 0.000 0.324 151 Y C 0.851 176.903 175.900 0.253 0.000 1.033 151 Y CA -0.679 57.601 58.100 0.301 0.000 1.224 151 Y CB 1.171 39.927 38.460 0.494 0.000 1.120 151 Y HN 0.419 nan 8.280 nan 0.000 0.457 152 R N 1.811 122.401 120.500 0.150 0.000 2.092 152 R HA 0.002 4.332 4.340 -0.017 0.000 0.231 152 R C 0.413 176.618 176.300 -0.157 0.000 1.119 152 R CA 1.192 57.186 56.100 -0.177 0.000 0.970 152 R CB 0.362 30.597 30.300 -0.108 0.000 0.864 152 R HN 0.762 nan 8.270 nan 0.000 0.440 153 R N -1.788 118.662 120.500 -0.083 0.000 2.781 153 R HA 0.046 4.376 4.340 -0.017 0.000 0.269 153 R C 0.677 176.589 176.300 -0.646 0.000 1.025 153 R CA -0.636 55.311 56.100 -0.256 0.000 0.914 153 R CB 0.173 30.272 30.300 -0.335 0.000 1.236 153 R HN -0.062 nan 8.270 nan 0.000 0.465 154 Y N -0.171 119.575 120.300 -0.924 0.000 2.224 154 Y HA -0.188 4.352 4.550 -0.017 0.000 0.289 154 Y C 2.270 177.318 175.900 -1.419 0.000 1.146 154 Y CA 1.816 58.751 58.100 -1.943 0.000 1.182 154 Y CB -1.146 36.669 38.460 -1.075 0.000 0.983 154 Y HN 0.875 nan 8.280 nan 0.000 0.524 155 H N 0.659 119.122 119.070 -1.011 0.000 2.390 155 H HA -0.180 4.367 4.556 -0.016 0.000 0.298 155 H C 0.838 175.947 175.328 -0.366 0.000 1.106 155 H CA 1.921 57.655 56.048 -0.523 0.000 1.297 155 H CB -0.220 29.252 29.762 -0.484 0.000 1.375 155 H HN 0.390 nan 8.280 nan 0.000 0.509 156 D N 0.591 120.581 120.400 -0.683 0.000 2.182 156 D HA -0.167 4.463 4.640 -0.017 0.000 0.201 156 D C 1.656 177.989 176.300 0.055 0.000 0.986 156 D CA 1.456 55.258 54.000 -0.329 0.000 0.847 156 D CB -0.575 40.237 40.800 0.021 0.000 0.942 156 D HN 0.780 nan 8.370 nan 0.000 0.467 157 W N -0.962 120.358 121.300 0.033 0.000 3.316 157 W HA 0.493 5.142 4.660 -0.019 0.000 0.327 157 W C 1.111 177.611 176.519 -0.031 0.000 1.232 157 W CA -0.001 57.347 57.345 0.004 0.000 1.805 157 W CB -0.291 29.017 29.460 -0.253 0.000 1.090 157 W HN -0.009 nan 8.180 nan 0.000 0.654 158 G N 0.337 109.050 108.800 -0.145 0.000 2.141 158 G HA2 -0.072 3.878 3.960 -0.017 0.000 0.242 158 G HA3 -0.072 3.878 3.960 -0.017 0.000 0.242 158 G C 0.466 175.353 174.900 -0.021 0.000 0.982 158 G CA -0.196 44.898 45.100 -0.009 0.000 0.662 158 G HN 0.829 nan 8.290 nan 0.000 0.527 159 A N -1.000 121.558 122.820 -0.437 0.000 2.257 159 A HA 0.847 5.157 4.320 -0.017 0.000 0.289 159 A C 1.215 178.777 177.584 -0.035 0.000 1.095 159 A CA 0.562 52.370 52.037 -0.382 0.000 0.836 159 A CB 0.714 19.251 19.000 -0.772 0.000 1.111 159 A HN 0.634 nan 8.150 nan 0.000 0.497 160 M N 0.010 119.612 119.600 0.004 0.000 2.509 160 M HA 0.107 4.576 4.480 -0.017 0.000 0.250 160 M C -0.230 175.956 176.300 -0.190 0.000 1.132 160 M CA 0.733 56.044 55.300 0.019 0.000 1.080 160 M CB -0.188 32.455 32.600 0.073 0.000 1.408 160 M HN 0.915 nan 8.290 nan 0.000 0.484 161 N N -2.590 115.799 118.700 -0.519 0.000 3.106 161 N HA 0.479 5.208 4.740 -0.017 0.000 0.253 161 N C -0.323 174.537 175.510 -1.083 0.000 1.506 161 N CA -0.313 52.166 53.050 -0.950 0.000 0.876 161 N CB 0.375 38.631 38.487 -0.384 0.000 1.452 161 N HN -0.152 nan 8.380 nan 0.000 0.542 162 A N -1.049 121.232 122.820 -0.900 0.000 2.238 162 A HA 0.123 4.433 4.320 -0.017 0.000 0.208 162 A C 0.347 177.801 177.584 -0.216 0.000 1.177 162 A CA 0.358 52.103 52.037 -0.485 0.000 0.804 162 A CB -0.617 17.936 19.000 -0.745 0.000 0.823 162 A HN 0.511 nan 8.150 nan 0.000 0.482 163 K N 0.160 120.467 120.400 -0.156 0.000 2.484 163 K HA 0.319 4.629 4.320 -0.017 0.000 0.280 163 K C -0.876 175.745 176.600 0.034 0.000 1.013 163 K CA 0.488 56.753 56.287 -0.036 0.000 1.029 163 K CB 0.637 33.137 32.500 -0.001 0.000 0.902 163 K HN 0.095 nan 8.250 nan 0.000 0.481 164 V N 1.969 121.906 119.914 0.038 0.000 2.760 164 V HA 0.453 4.563 4.120 -0.017 0.000 0.309 164 V C 0.667 176.811 176.094 0.083 0.000 1.077 164 V CA -0.544 61.793 62.300 0.060 0.000 0.910 164 V CB 1.976 33.789 31.823 -0.018 0.000 1.008 164 V HN 0.971 nan 8.190 nan 0.000 0.424 165 G N 2.070 110.941 108.800 0.118 0.000 2.759 165 G HA2 0.452 4.402 3.960 -0.017 0.000 0.197 165 G HA3 0.452 4.402 3.960 -0.017 0.000 0.197 165 G C 0.227 175.171 174.900 0.074 0.000 1.067 165 G CA 0.782 45.935 45.100 0.089 0.000 0.742 165 G HN 0.878 nan 8.290 nan 0.000 0.651 166 S N -0.779 115.018 115.700 0.161 0.000 2.588 166 S HA 0.775 5.235 4.470 -0.017 0.000 0.269 166 S C -2.060 172.786 174.600 0.409 0.000 1.157 166 S CA -0.723 57.588 58.200 0.185 0.000 0.824 166 S CB 2.465 65.611 63.200 -0.089 0.000 1.126 166 S HN 0.145 nan 8.310 nan 0.000 0.464 167 L N 1.169 122.680 121.223 0.480 0.000 2.455 167 L HA 0.691 5.021 4.340 -0.017 0.000 0.264 167 L C -0.498 176.695 176.870 0.539 0.000 0.968 167 L CA -0.422 54.693 54.840 0.457 0.000 0.827 167 L CB 2.062 44.284 42.059 0.271 0.000 1.317 167 L HN 0.998 nan 8.230 nan 0.000 0.407 168 R N 2.554 123.278 120.500 0.373 0.000 2.673 168 R HA 0.590 4.920 4.340 -0.017 0.000 0.281 168 R C -0.890 175.292 176.300 -0.196 0.000 0.991 168 R CA -0.809 55.312 56.100 0.035 0.000 0.896 168 R CB 1.945 32.102 30.300 -0.238 0.000 1.201 168 R HN 0.655 nan 8.270 nan 0.000 0.457 169 R N 1.743 121.899 120.500 -0.573 0.000 2.438 169 R HA 0.198 4.528 4.340 -0.017 0.000 0.287 169 R C -0.303 175.571 176.300 -0.710 0.000 1.077 169 R CA -0.438 54.953 56.100 -1.181 0.000 1.034 169 R CB 1.277 30.583 30.300 -1.656 0.000 0.993 169 R HN 0.263 nan 8.270 nan 0.000 0.459 170 V N 5.996 125.574 119.914 -0.560 0.000 2.364 170 V HA 0.099 4.208 4.120 -0.017 0.000 0.252 170 V C 0.207 176.265 176.094 -0.061 0.000 1.075 170 V CA 0.420 62.563 62.300 -0.262 0.000 1.033 170 V CB -0.396 31.287 31.823 -0.233 0.000 1.116 170 V HN 0.523 nan 8.190 nan 0.000 0.488 171 I N 3.703 124.249 120.570 -0.041 0.000 2.603 171 I HA 0.460 4.620 4.170 -0.017 0.000 0.300 171 I C -0.135 175.998 176.117 0.027 0.000 1.017 171 I CA -0.377 60.936 61.300 0.022 0.000 1.098 171 I CB 2.098 40.060 38.000 -0.063 0.000 1.279 171 I HN 0.361 nan 8.210 nan 0.000 0.437 172 D N 4.385 124.749 120.400 -0.059 0.000 2.168 172 D HA 0.455 5.085 4.640 -0.017 0.000 0.246 172 D C 0.584 176.639 176.300 -0.409 0.000 1.050 172 D CA -0.079 53.791 54.000 -0.216 0.000 0.857 172 D CB 1.639 42.250 40.800 -0.316 0.000 1.169 172 D HN 0.350 nan 8.370 nan 0.000 0.453 173 I N 2.023 122.390 120.570 -0.338 0.000 3.941 173 I HA 0.070 4.230 4.170 -0.017 0.000 0.321 173 I C -0.407 175.439 176.117 -0.452 0.000 1.284 173 I CA -0.013 61.060 61.300 -0.378 0.000 1.226 173 I CB 0.031 37.953 38.000 -0.130 0.000 1.045 173 I HN 0.354 nan 8.210 nan 0.000 0.420 174 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 174 Y HA 0.000 4.538 4.550 -0.020 0.000 0.201 174 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 174 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758