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 2if0_1_A DATA FIRST_RESID 6 DATA SEQUENCE YDYLIKLLAL GDSGVGKTTF LYRYTDNKFN PKFITTVGID FREKRVVYDX DATA SEQUENCE XXXXXXXXXA FKVHLQLWDT AGLERFRSLT TAFFRDAMGF LLMFDLTSQQ DATA SEQUENCE SFLNVRNWMS QLQANAYcEN PDIVLIGNKA DLPDQREVNE RQARELAEKY DATA SEQUENCE GIPYFETSAA TGQNVEKSVE TLLDLIMKRM EKcV 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.867 175.900 -0.054 0.000 1.272 6 Y CA 0.000 58.088 58.100 -0.021 0.000 1.940 6 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 7 D N -0.039 120.467 120.400 0.177 0.000 2.423 7 D HA 0.166 4.800 4.640 -0.010 0.000 0.212 7 D C -0.878 175.273 176.300 -0.249 0.000 1.060 7 D CA 1.057 54.993 54.000 -0.107 0.000 0.872 7 D CB 0.831 41.577 40.800 -0.090 0.000 1.012 7 D HN 0.497 nan 8.370 nan 0.000 0.503 8 Y N -0.159 120.387 120.300 0.409 0.000 2.519 8 Y HA 0.339 4.883 4.550 -0.009 0.000 0.336 8 Y C -1.113 174.886 175.900 0.166 0.000 1.089 8 Y CA -1.164 57.090 58.100 0.256 0.000 1.025 8 Y CB 2.148 40.678 38.460 0.116 0.000 1.318 8 Y HN -0.286 nan 8.280 nan 0.000 0.452 9 L N 4.678 126.089 121.223 0.313 0.000 2.301 9 L HA 0.608 4.942 4.340 -0.010 0.000 0.278 9 L C -1.573 175.349 176.870 0.087 0.000 1.022 9 L CA -0.510 54.387 54.840 0.096 0.000 0.854 9 L CB 0.222 42.350 42.059 0.115 0.000 1.226 9 L HN 0.465 nan 8.230 nan 0.000 0.429 10 I N 4.847 125.437 120.570 0.034 0.000 2.312 10 I HA 0.335 4.500 4.170 -0.010 0.000 0.290 10 I C 0.145 176.259 176.117 -0.005 0.000 1.008 10 I CA -0.137 61.169 61.300 0.011 0.000 1.226 10 I CB 1.240 39.233 38.000 -0.011 0.000 1.371 10 I HN 0.486 nan 8.210 nan 0.000 0.468 11 K N 7.292 127.684 120.400 -0.013 0.000 2.248 11 K HA 0.612 4.927 4.320 -0.010 0.000 0.281 11 K C -1.272 175.302 176.600 -0.043 0.000 1.054 11 K CA -0.365 55.904 56.287 -0.030 0.000 0.903 11 K CB 0.592 33.069 32.500 -0.039 0.000 1.077 11 K HN 0.557 nan 8.250 nan 0.000 0.474 12 L N 5.284 126.482 121.223 -0.041 0.000 2.333 12 L HA 0.562 4.897 4.340 -0.010 0.000 0.269 12 L C -0.657 176.172 176.870 -0.068 0.000 1.010 12 L CA -1.213 53.609 54.840 -0.030 0.000 0.818 12 L CB 1.610 43.660 42.059 -0.014 0.000 1.306 12 L HN 0.514 nan 8.230 nan 0.000 0.430 13 L N 1.645 122.856 121.223 -0.020 0.000 2.365 13 L HA 0.675 5.010 4.340 -0.010 0.000 0.273 13 L C -0.205 176.650 176.870 -0.025 0.000 1.000 13 L CA -0.706 54.056 54.840 -0.130 0.000 0.819 13 L CB 2.096 43.990 42.059 -0.275 0.000 1.284 13 L HN 0.671 nan 8.230 nan 0.000 0.418 14 A N 4.889 127.709 122.820 0.001 0.000 2.252 14 A HA 0.750 5.064 4.320 -0.010 0.000 0.309 14 A C -0.521 177.038 177.584 -0.042 0.000 1.285 14 A CA -0.296 51.721 52.037 -0.032 0.000 0.900 14 A CB 0.253 19.241 19.000 -0.020 0.000 1.157 14 A HN 0.638 nan 8.150 nan 0.000 0.536 15 L N 2.022 123.160 121.223 -0.142 0.000 2.286 15 L HA 0.938 5.272 4.340 -0.010 0.000 0.265 15 L C 0.616 177.346 176.870 -0.233 0.000 1.012 15 L CA -0.541 54.152 54.840 -0.246 0.000 0.818 15 L CB 2.155 43.948 42.059 -0.443 0.000 1.337 15 L HN 1.045 nan 8.230 nan 0.000 0.438 16 G N 0.105 108.742 108.800 -0.272 0.000 2.334 16 G HA2 -0.004 3.950 3.960 -0.010 0.000 0.566 16 G HA3 -0.004 3.950 3.960 -0.010 0.000 0.566 16 G C -1.623 173.195 174.900 -0.137 0.000 1.413 16 G CA -1.015 43.974 45.100 -0.185 0.000 0.993 16 G HN 0.476 nan 8.290 nan 0.000 0.642 17 D N 0.065 120.415 120.400 -0.083 0.000 2.341 17 D HA 0.382 5.017 4.640 -0.010 0.000 0.235 17 D C 1.259 177.536 176.300 -0.038 0.000 1.265 17 D CA 0.744 54.714 54.000 -0.050 0.000 0.888 17 D CB 0.392 41.188 40.800 -0.007 0.000 1.192 17 D HN 0.471 nan 8.370 nan 0.000 0.462 18 S N -0.393 115.290 115.700 -0.029 0.000 2.562 18 S HA 0.414 4.878 4.470 -0.010 0.000 0.281 18 S C 1.409 176.008 174.600 -0.003 0.000 1.333 18 S CA 0.146 58.334 58.200 -0.020 0.000 1.052 18 S CB 1.012 64.201 63.200 -0.019 0.000 0.884 18 S HN 0.698 nan 8.310 nan 0.000 0.506 19 G N 1.122 109.922 108.800 0.001 0.000 2.162 19 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.260 19 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.260 19 G C 0.709 175.621 174.900 0.021 0.000 0.976 19 G CA 0.293 45.400 45.100 0.012 0.000 0.655 19 G HN 0.598 nan 8.290 nan 0.000 0.533 20 V N -0.159 119.765 119.914 0.016 0.000 2.548 20 V HA 0.382 4.496 4.120 -0.010 0.000 0.249 20 V C 2.259 178.365 176.094 0.019 0.000 1.055 20 V CA 2.974 65.286 62.300 0.020 0.000 1.065 20 V CB -0.029 31.800 31.823 0.011 0.000 0.681 20 V HN 2.040 nan 8.190 nan 0.000 0.462 21 G N -0.852 107.964 108.800 0.026 0.000 2.155 21 G HA2 -0.166 3.788 3.960 -0.010 0.000 0.130 21 G HA3 -0.166 3.788 3.960 -0.010 0.000 0.130 21 G C 0.635 175.591 174.900 0.093 0.000 1.027 21 G CA 0.311 45.450 45.100 0.065 0.000 0.705 21 G HN 0.399 nan 8.290 nan 0.000 0.496 22 K N 0.041 120.462 120.400 0.036 0.000 2.009 22 K HA -0.089 4.225 4.320 -0.010 0.000 0.210 22 K C 2.530 179.201 176.600 0.119 0.000 1.049 22 K CA 2.051 58.355 56.287 0.028 0.000 0.929 22 K CB -0.381 32.107 32.500 -0.019 0.000 0.714 22 K HN 0.313 nan 8.250 nan 0.000 0.440 23 T N 0.807 115.417 114.554 0.094 0.000 2.788 23 T HA -0.109 4.236 4.350 -0.010 0.000 0.268 23 T C 1.981 176.779 174.700 0.162 0.000 1.044 23 T CA 1.834 63.999 62.100 0.109 0.000 1.139 23 T CB -0.436 68.463 68.868 0.053 0.000 0.867 23 T HN 0.313 nan 8.240 nan 0.000 0.454 24 T N 1.552 116.199 114.554 0.156 0.000 2.857 24 T HA 0.049 4.393 4.350 -0.010 0.000 0.266 24 T C 1.560 176.399 174.700 0.231 0.000 1.048 24 T CA 0.588 62.798 62.100 0.183 0.000 1.139 24 T CB -0.513 68.433 68.868 0.130 0.000 0.874 24 T HN 0.392 nan 8.240 nan 0.000 0.455 25 F N 1.734 121.729 119.950 0.075 0.000 2.102 25 F HA 0.002 4.524 4.527 -0.009 0.000 0.298 25 F C 1.936 177.793 175.800 0.095 0.000 1.105 25 F CA 1.115 59.150 58.000 0.058 0.000 1.239 25 F CB -0.271 38.739 39.000 0.016 0.000 0.991 25 F HN 0.008 nan 8.300 nan 0.000 0.474 26 L N -0.917 120.565 121.223 0.431 0.000 2.083 26 L HA -0.245 4.090 4.340 -0.010 0.000 0.209 26 L C 2.330 179.354 176.870 0.256 0.000 1.083 26 L CA 1.547 56.597 54.840 0.350 0.000 0.752 26 L CB -0.930 41.295 42.059 0.277 0.000 0.899 26 L HN 0.289 nan 8.230 nan 0.000 0.433 27 Y N 0.832 121.196 120.300 0.106 0.000 2.314 27 Y HA -0.219 4.325 4.550 -0.010 0.000 0.293 27 Y C 2.723 178.630 175.900 0.013 0.000 1.129 27 Y CA 1.277 59.409 58.100 0.053 0.000 1.201 27 Y CB -0.145 38.337 38.460 0.037 0.000 0.999 27 Y HN -0.026 nan 8.280 nan 0.000 0.541 28 R N -0.341 120.117 120.500 -0.070 0.000 2.091 28 R HA -0.239 4.095 4.340 -0.010 0.000 0.238 28 R C 2.098 178.269 176.300 -0.215 0.000 1.136 28 R CA 2.233 58.217 56.100 -0.194 0.000 0.959 28 R CB -1.444 28.766 30.300 -0.149 0.000 0.856 28 R HN 0.539 nan 8.270 nan 0.000 0.437 29 Y N 0.191 120.326 120.300 -0.274 0.000 2.286 29 Y HA 0.003 4.547 4.550 -0.009 0.000 0.293 29 Y C 1.927 177.729 175.900 -0.164 0.000 1.124 29 Y CA 1.945 59.903 58.100 -0.237 0.000 1.178 29 Y CB -0.423 37.904 38.460 -0.220 0.000 1.010 29 Y HN 0.062 nan 8.280 nan 0.000 0.536 30 T N -0.258 114.168 114.554 -0.213 0.000 2.643 30 T HA -0.181 4.163 4.350 -0.010 0.000 0.264 30 T C 0.525 175.043 174.700 -0.303 0.000 1.045 30 T CA 1.753 63.709 62.100 -0.239 0.000 1.155 30 T CB -0.609 68.248 68.868 -0.019 0.000 0.863 30 T HN 0.440 nan 8.240 nan 0.000 0.420 31 D N 1.941 122.134 120.400 -0.346 0.000 2.699 31 D HA -0.120 4.515 4.640 -0.010 0.000 0.239 31 D C -0.087 176.108 176.300 -0.174 0.000 1.136 31 D CA 0.687 54.501 54.000 -0.311 0.000 0.668 31 D CB -1.278 39.358 40.800 -0.273 0.000 1.060 31 D HN 0.801 nan 8.370 nan 0.000 0.429 32 N N -1.578 117.062 118.700 -0.099 0.000 3.243 32 N HA 0.310 5.044 4.740 -0.010 0.000 0.280 32 N C -0.069 175.517 175.510 0.127 0.000 1.545 32 N CA -0.908 52.152 53.050 0.015 0.000 0.854 32 N CB 0.751 39.253 38.487 0.025 0.000 1.612 32 N HN -0.082 nan 8.380 nan 0.000 0.577 33 K N -0.593 119.902 120.400 0.157 0.000 2.358 33 K HA 0.197 4.512 4.320 -0.010 0.000 0.200 33 K C -0.289 176.411 176.600 0.165 0.000 1.030 33 K CA -0.264 56.129 56.287 0.177 0.000 1.097 33 K CB 0.107 32.686 32.500 0.131 0.000 0.862 33 K HN 0.357 nan 8.250 nan 0.000 0.534 34 F N 2.830 122.807 119.950 0.045 0.000 2.518 34 F HA 0.043 4.564 4.527 -0.009 0.000 0.375 34 F C -0.087 175.740 175.800 0.045 0.000 1.097 34 F CA 0.052 58.072 58.000 0.033 0.000 1.108 34 F CB 0.051 39.064 39.000 0.023 0.000 1.078 34 F HN -0.083 nan 8.300 nan 0.000 0.564 35 N N 7.392 125.818 118.700 -0.456 0.000 2.716 35 N HA 0.296 5.030 4.740 -0.010 0.000 0.245 35 N C -3.045 172.230 175.510 -0.392 0.000 1.495 35 N CA -1.609 51.228 53.050 -0.356 0.000 0.759 35 N CB 0.649 39.072 38.487 -0.106 0.000 1.261 35 N HN 0.175 nan 8.380 nan 0.000 0.515 36 P HA 0.183 nan 4.420 nan 0.000 0.271 36 P C -0.800 176.278 177.300 -0.371 0.000 1.216 36 P CA 0.159 62.983 63.100 -0.461 0.000 0.771 36 P CB 1.135 32.554 31.700 -0.468 0.000 0.864 37 K N 2.181 122.319 120.400 -0.436 0.000 2.203 37 K HA 0.586 4.900 4.320 -0.010 0.000 0.251 37 K C -0.816 175.468 176.600 -0.526 0.000 0.944 37 K CA -0.505 55.604 56.287 -0.297 0.000 0.829 37 K CB 1.289 33.695 32.500 -0.157 0.000 1.125 37 K HN 0.301 nan 8.250 nan 0.000 0.430 38 F N 3.188 123.133 119.950 -0.009 0.000 2.610 38 F HA 0.341 4.862 4.527 -0.009 0.000 0.355 38 F C -0.270 175.537 175.800 0.011 0.000 1.140 38 F CA -1.089 56.914 58.000 0.005 0.000 1.037 38 F CB 0.542 39.551 39.000 0.015 0.000 1.287 38 F HN 0.328 nan 8.300 nan 0.000 0.457 39 I N -0.533 120.113 120.570 0.127 0.000 2.607 39 I HA 0.915 5.079 4.170 -0.010 0.000 0.305 39 I C -0.099 176.077 176.117 0.099 0.000 0.995 39 I CA -0.345 61.012 61.300 0.095 0.000 1.148 39 I CB 2.026 40.052 38.000 0.043 0.000 1.323 39 I HN 0.402 nan 8.210 nan 0.000 0.461 40 T N 1.680 116.292 114.554 0.097 0.000 2.864 40 T HA 0.565 4.909 4.350 -0.010 0.000 0.299 40 T C -0.765 173.977 174.700 0.071 0.000 1.166 40 T CA -0.380 61.775 62.100 0.091 0.000 1.007 40 T CB 1.661 70.599 68.868 0.117 0.000 1.219 40 T HN 0.825 nan 8.240 nan 0.000 0.506 41 T N 2.166 116.753 114.554 0.055 0.000 2.795 41 T HA 0.649 4.993 4.350 -0.010 0.000 0.282 41 T C -0.327 174.391 174.700 0.030 0.000 0.980 41 T CA -0.483 61.636 62.100 0.033 0.000 1.012 41 T CB 0.779 69.659 68.868 0.020 0.000 0.936 41 T HN 0.686 nan 8.240 nan 0.000 0.457 42 V N 0.565 120.480 119.914 0.002 0.000 2.914 42 V HA 1.097 5.212 4.120 -0.010 0.000 0.314 42 V C -0.057 176.020 176.094 -0.028 0.000 1.084 42 V CA -0.722 61.563 62.300 -0.024 0.000 0.963 42 V CB 1.757 33.520 31.823 -0.100 0.000 1.025 42 V HN 1.029 nan 8.190 nan 0.000 0.432 43 G N 2.071 110.860 108.800 -0.018 0.000 2.660 43 G HA2 0.767 4.721 3.960 -0.010 0.000 0.290 43 G HA3 0.767 4.721 3.960 -0.010 0.000 0.290 43 G C -1.308 173.607 174.900 0.026 0.000 1.432 43 G CA -0.338 44.763 45.100 0.000 0.000 0.807 43 G HN 1.592 nan 8.290 nan 0.000 0.485 44 I N -1.878 118.730 120.570 0.062 0.000 3.067 44 I HA 0.928 5.092 4.170 -0.010 0.000 0.312 44 I C -1.092 175.080 176.117 0.092 0.000 1.073 44 I CA -1.038 60.338 61.300 0.126 0.000 1.016 44 I CB 2.757 40.897 38.000 0.234 0.000 1.227 44 I HN 0.672 nan 8.210 nan 0.000 0.456 45 D N 1.694 122.148 120.400 0.090 0.000 2.713 45 D HA 0.451 5.085 4.640 -0.010 0.000 0.306 45 D C -1.387 174.791 176.300 -0.203 0.000 1.299 45 D CA -0.375 53.558 54.000 -0.111 0.000 0.823 45 D CB 1.991 42.694 40.800 -0.161 0.000 1.353 45 D HN 0.659 nan 8.370 nan 0.000 0.447 46 F N -1.750 117.875 119.950 -0.542 0.000 2.685 46 F HA 0.811 5.333 4.527 -0.008 0.000 0.315 46 F C -0.991 174.587 175.800 -0.370 0.000 1.126 46 F CA -1.014 56.597 58.000 -0.648 0.000 0.950 46 F CB 1.557 39.697 39.000 -1.433 0.000 1.360 46 F HN 0.347 nan 8.300 nan 0.000 0.469 47 R N 0.227 120.695 120.500 -0.054 0.000 2.905 47 R HA 0.686 5.020 4.340 -0.010 0.000 0.260 47 R C -1.518 174.811 176.300 0.048 0.000 1.086 47 R CA -1.172 54.892 56.100 -0.060 0.000 0.978 47 R CB 2.522 32.784 30.300 -0.064 0.000 1.215 47 R HN 0.794 nan 8.270 nan 0.000 0.480 48 E N 0.512 120.704 120.200 -0.012 0.000 2.340 48 E HA 0.404 4.749 4.350 -0.010 0.000 0.273 48 E C -1.549 175.003 176.600 -0.079 0.000 0.891 48 E CA -0.894 55.463 56.400 -0.072 0.000 0.757 48 E CB 2.973 32.647 29.700 -0.045 0.000 1.231 48 E HN 0.216 nan 8.360 nan 0.000 0.439 49 K N 1.509 121.833 120.400 -0.128 0.000 2.543 49 K HA 0.358 4.672 4.320 -0.010 0.000 0.255 49 K C -1.285 175.291 176.600 -0.041 0.000 0.934 49 K CA -0.651 55.604 56.287 -0.053 0.000 0.810 49 K CB 1.626 34.112 32.500 -0.024 0.000 1.315 49 K HN 0.332 nan 8.250 nan 0.000 0.433 50 R N 1.825 122.344 120.500 0.033 0.000 2.389 50 R HA 0.370 4.704 4.340 -0.010 0.000 0.295 50 R C -1.047 175.293 176.300 0.067 0.000 1.075 50 R CA -0.389 55.761 56.100 0.083 0.000 1.005 50 R CB 1.433 31.789 30.300 0.095 0.000 0.987 50 R HN 0.328 nan 8.270 nan 0.000 0.452 51 V N 4.524 124.491 119.914 0.088 0.000 2.655 51 V HA 0.243 4.357 4.120 -0.010 0.000 0.301 51 V C -0.987 175.187 176.094 0.132 0.000 1.082 51 V CA -0.747 61.610 62.300 0.095 0.000 0.899 51 V CB 2.175 34.048 31.823 0.085 0.000 1.014 51 V HN 0.465 nan 8.190 nan 0.000 0.429 52 V N 7.253 127.241 119.914 0.123 0.000 2.408 52 V HA 0.309 4.423 4.120 -0.010 0.000 0.267 52 V C -0.320 175.889 176.094 0.191 0.000 1.047 52 V CA -0.478 61.907 62.300 0.142 0.000 0.937 52 V CB 0.618 32.490 31.823 0.083 0.000 0.999 52 V HN 0.837 nan 8.190 nan 0.000 0.472 53 Y N 5.135 125.509 120.300 0.124 0.000 2.383 53 Y HA 0.464 5.008 4.550 -0.009 0.000 0.344 53 Y C 0.367 176.371 175.900 0.173 0.000 0.986 53 Y CA -0.053 58.130 58.100 0.137 0.000 1.175 53 Y CB -0.005 38.539 38.460 0.141 0.000 1.152 53 Y HN 0.956 nan 8.280 nan 0.000 0.511 66 F N 1.889 121.894 119.950 0.092 0.000 2.399 66 F HA 0.564 5.088 4.527 -0.005 0.000 0.334 66 F C 0.468 176.342 175.800 0.124 0.000 1.097 66 F CA -0.156 57.920 58.000 0.127 0.000 1.076 66 F CB 1.505 40.625 39.000 0.200 0.000 1.162 66 F HN 0.012 nan 8.300 nan 0.000 0.495 67 K N 3.011 123.576 120.400 0.274 0.000 2.356 67 K HA 0.410 4.724 4.320 -0.010 0.000 0.243 67 K C -1.095 175.616 176.600 0.185 0.000 1.072 67 K CA -0.395 56.003 56.287 0.184 0.000 1.014 67 K CB 1.079 33.648 32.500 0.116 0.000 1.523 67 K HN 0.329 nan 8.250 nan 0.000 0.455 68 V N 2.555 122.578 119.914 0.182 0.000 2.583 68 V HA 0.046 4.160 4.120 -0.010 0.000 0.287 68 V C 0.289 176.480 176.094 0.162 0.000 1.051 68 V CA -0.487 61.896 62.300 0.139 0.000 1.010 68 V CB 0.783 32.654 31.823 0.080 0.000 0.988 68 V HN 0.694 nan 8.190 nan 0.000 0.478 69 H N 5.450 124.545 119.070 0.042 0.000 2.595 69 H HA 0.439 4.990 4.556 -0.010 0.000 0.313 69 H C -0.996 174.353 175.328 0.034 0.000 1.023 69 H CA -0.677 55.396 56.048 0.040 0.000 1.218 69 H CB 1.114 30.899 29.762 0.038 0.000 1.403 69 H HN 0.507 nan 8.280 nan 0.000 0.477 70 L N 5.085 126.171 121.223 -0.228 0.000 2.292 70 L HA 0.242 4.576 4.340 -0.010 0.000 0.284 70 L C 0.042 176.804 176.870 -0.181 0.000 1.065 70 L CA -0.310 54.445 54.840 -0.141 0.000 0.806 70 L CB 1.331 43.349 42.059 -0.068 0.000 1.175 70 L HN 0.536 nan 8.230 nan 0.000 0.431 71 Q N 4.834 124.604 119.800 -0.050 0.000 2.348 71 Q HA 0.472 4.807 4.340 -0.010 0.000 0.265 71 Q C -1.420 174.672 176.000 0.155 0.000 0.998 71 Q CA -0.749 55.059 55.803 0.008 0.000 0.831 71 Q CB 2.245 30.986 28.738 0.005 0.000 1.251 71 Q HN 0.431 nan 8.270 nan 0.000 0.456 72 L N 2.762 124.055 121.223 0.117 0.000 2.294 72 L HA 0.458 4.792 4.340 -0.010 0.000 0.283 72 L C -0.906 176.082 176.870 0.197 0.000 1.015 72 L CA -0.335 54.610 54.840 0.175 0.000 0.831 72 L CB 0.451 42.561 42.059 0.086 0.000 1.217 72 L HN 0.469 nan 8.230 nan 0.000 0.420 73 W N 1.814 123.156 121.300 0.069 0.000 2.332 73 W HA 0.628 5.284 4.660 -0.007 0.000 0.351 73 W C 0.176 176.731 176.519 0.060 0.000 1.195 73 W CA -0.056 57.349 57.345 0.099 0.000 1.334 73 W CB 0.848 30.347 29.460 0.064 0.000 1.206 73 W HN 0.345 nan 8.180 nan 0.000 0.637 74 D N -1.083 119.488 120.400 0.286 0.000 2.622 74 D HA 0.429 5.063 4.640 -0.010 0.000 0.255 74 D C -1.220 175.160 176.300 0.134 0.000 1.246 74 D CA -0.386 53.706 54.000 0.153 0.000 0.795 74 D CB 1.696 42.542 40.800 0.077 0.000 1.369 74 D HN 0.264 nan 8.370 nan 0.000 0.425 75 T N -1.057 113.549 114.554 0.086 0.000 2.907 75 T HA 0.926 5.270 4.350 -0.010 0.000 0.292 75 T C -0.740 173.983 174.700 0.039 0.000 1.043 75 T CA -0.756 61.381 62.100 0.063 0.000 1.003 75 T CB 1.750 70.648 68.868 0.050 0.000 1.084 75 T HN 0.509 nan 8.240 nan 0.000 0.483 76 A N 0.126 122.962 122.820 0.026 0.000 2.435 76 A HA 0.888 5.203 4.320 -0.010 0.000 0.304 76 A C 0.947 178.545 177.584 0.023 0.000 1.064 76 A CA -0.303 51.747 52.037 0.022 0.000 0.727 76 A CB 0.804 19.811 19.000 0.012 0.000 1.284 76 A HN 2.368 nan 8.150 nan 0.000 0.415 77 G N 0.051 108.873 108.800 0.036 0.000 2.159 77 G HA2 -0.226 3.729 3.960 -0.010 0.000 0.256 77 G HA3 -0.226 3.729 3.960 -0.010 0.000 0.256 77 G C 0.818 175.772 174.900 0.091 0.000 0.977 77 G CA 0.558 45.692 45.100 0.056 0.000 0.652 77 G HN 0.832 nan 8.290 nan 0.000 0.531 78 L N -0.505 120.768 121.223 0.083 0.000 2.083 78 L HA -0.008 4.326 4.340 -0.010 0.000 0.209 78 L C 2.663 179.632 176.870 0.165 0.000 1.083 78 L CA 1.957 56.875 54.840 0.130 0.000 0.752 78 L CB -0.285 41.829 42.059 0.090 0.000 0.899 78 L HN 0.374 nan 8.230 nan 0.000 0.433 79 E N 0.578 120.843 120.200 0.108 0.000 2.058 79 E HA -0.227 4.117 4.350 -0.010 0.000 0.194 79 E C 2.251 178.906 176.600 0.091 0.000 0.997 79 E CA 1.432 57.884 56.400 0.087 0.000 0.801 79 E CB 0.037 29.773 29.700 0.060 0.000 0.746 79 E HN 0.203 nan 8.360 nan 0.000 0.450 80 R N -0.879 119.681 120.500 0.101 0.000 2.096 80 R HA -0.169 4.165 4.340 -0.010 0.000 0.240 80 R C 2.330 178.705 176.300 0.125 0.000 1.139 80 R CA 1.610 57.770 56.100 0.100 0.000 0.952 80 R CB -0.641 29.721 30.300 0.104 0.000 0.854 80 R HN 0.246 nan 8.270 nan 0.000 0.436 81 F N 1.663 121.629 119.950 0.025 0.000 2.126 81 F HA -0.205 4.316 4.527 -0.010 0.000 0.299 81 F C 2.220 178.039 175.800 0.033 0.000 1.096 81 F CA 1.556 59.569 58.000 0.023 0.000 1.255 81 F CB -0.070 38.940 39.000 0.017 0.000 0.997 81 F HN -0.140 nan 8.300 nan 0.000 0.479 82 R N 0.002 120.504 120.500 0.003 0.000 2.091 82 R HA -0.175 4.159 4.340 -0.010 0.000 0.238 82 R C 2.635 178.884 176.300 -0.086 0.000 1.136 82 R CA 1.800 57.858 56.100 -0.070 0.000 0.959 82 R CB -0.741 29.576 30.300 0.029 0.000 0.856 82 R HN 0.483 nan 8.270 nan 0.000 0.437 83 S N 0.845 116.522 115.700 -0.038 0.000 2.382 83 S HA -0.147 4.317 4.470 -0.010 0.000 0.228 83 S C 1.987 176.550 174.600 -0.062 0.000 1.027 83 S CA 0.924 59.106 58.200 -0.029 0.000 0.991 83 S CB -0.347 62.851 63.200 -0.004 0.000 0.823 83 S HN 0.177 nan 8.310 nan 0.000 0.469 84 L N 2.028 123.188 121.223 -0.105 0.000 2.083 84 L HA -0.030 4.304 4.340 -0.010 0.000 0.209 84 L C 2.646 179.416 176.870 -0.166 0.000 1.083 84 L CA 2.078 56.837 54.840 -0.135 0.000 0.752 84 L CB -1.226 40.748 42.059 -0.141 0.000 0.899 84 L HN 0.364 nan 8.230 nan 0.000 0.433 85 T N -1.697 112.688 114.554 -0.281 0.000 2.701 85 T HA -0.161 4.183 4.350 -0.010 0.000 0.263 85 T C 1.753 176.556 174.700 0.172 0.000 1.040 85 T CA 1.830 63.850 62.100 -0.134 0.000 1.147 85 T CB -0.417 68.299 68.868 -0.252 0.000 0.865 85 T HN 0.361 nan 8.240 nan 0.000 0.426 86 T N 2.185 116.790 114.554 0.086 0.000 2.653 86 T HA -0.163 4.181 4.350 -0.010 0.000 0.268 86 T C 2.312 177.082 174.700 0.116 0.000 1.035 86 T CA 1.432 63.604 62.100 0.118 0.000 1.154 86 T CB -0.621 68.273 68.868 0.043 0.000 0.862 86 T HN 0.441 nan 8.240 nan 0.000 0.441 87 A N 0.422 123.268 122.820 0.043 0.000 1.972 87 A HA -0.024 4.290 4.320 -0.010 0.000 0.219 87 A C 1.997 179.588 177.584 0.011 0.000 1.169 87 A CA 1.278 53.309 52.037 -0.011 0.000 0.635 87 A CB -0.868 18.077 19.000 -0.093 0.000 0.810 87 A HN 0.504 nan 8.150 nan 0.000 0.446 88 F N -0.795 119.085 119.950 -0.118 0.000 2.146 88 F HA -0.047 4.475 4.527 -0.009 0.000 0.298 88 F C 1.699 177.355 175.800 -0.240 0.000 1.096 88 F CA 1.481 59.349 58.000 -0.220 0.000 1.275 88 F CB -0.214 38.588 39.000 -0.331 0.000 1.008 88 F HN 0.216 nan 8.300 nan 0.000 0.480 89 F N -0.120 119.858 119.950 0.046 0.000 2.664 89 F HA 0.154 4.675 4.527 -0.009 0.000 0.296 89 F C 1.231 177.036 175.800 0.009 0.000 1.125 89 F CA 0.161 58.173 58.000 0.021 0.000 1.444 89 F CB -0.441 38.622 39.000 0.104 0.000 1.114 89 F HN -0.395 nan 8.300 nan 0.000 0.576 90 R N 2.159 122.738 120.500 0.132 0.000 2.488 90 R HA -0.118 4.216 4.340 -0.010 0.000 0.317 90 R C -0.200 176.126 176.300 0.044 0.000 0.941 90 R CA 0.695 56.841 56.100 0.077 0.000 1.076 90 R CB -0.333 29.986 30.300 0.032 0.000 0.917 90 R HN 0.310 nan 8.270 nan 0.000 0.407 91 D N 0.452 120.887 120.400 0.058 0.000 2.911 91 D HA -0.208 4.426 4.640 -0.010 0.000 0.227 91 D C -0.504 175.810 176.300 0.022 0.000 1.164 91 D CA 1.355 55.377 54.000 0.037 0.000 0.782 91 D CB -1.290 39.525 40.800 0.026 0.000 1.094 91 D HN 0.643 nan 8.370 nan 0.000 0.425 92 A N -0.323 122.527 122.820 0.051 0.000 2.401 92 A HA 0.551 4.865 4.320 -0.010 0.000 0.259 92 A C 1.311 178.872 177.584 -0.039 0.000 1.103 92 A CA -0.088 51.969 52.037 0.033 0.000 0.789 92 A CB 0.487 19.586 19.000 0.166 0.000 1.035 92 A HN 0.200 nan 8.150 nan 0.000 0.491 93 M N 1.837 121.381 119.600 -0.093 0.000 2.331 93 M HA 0.245 4.719 4.480 -0.010 0.000 0.266 93 M C 0.818 176.977 176.300 -0.235 0.000 1.055 93 M CA 0.761 55.973 55.300 -0.148 0.000 1.048 93 M CB 0.904 33.450 32.600 -0.090 0.000 1.460 93 M HN 0.754 nan 8.290 nan 0.000 0.519 94 G N 0.186 108.846 108.800 -0.234 0.000 2.746 94 G HA2 0.634 4.589 3.960 -0.010 0.000 0.297 94 G HA3 0.634 4.589 3.960 -0.010 0.000 0.297 94 G C -1.679 173.178 174.900 -0.071 0.000 1.426 94 G CA -0.514 44.446 45.100 -0.234 0.000 0.989 94 G HN 0.126 nan 8.290 nan 0.000 0.520 95 F N 1.256 121.203 119.950 -0.006 0.000 2.426 95 F HA 0.386 4.907 4.527 -0.009 0.000 0.348 95 F C 0.362 176.140 175.800 -0.036 0.000 1.124 95 F CA -1.016 56.976 58.000 -0.013 0.000 1.008 95 F CB 2.269 41.306 39.000 0.062 0.000 1.139 95 F HN 0.027 nan 8.300 nan 0.000 0.452 96 L N 5.380 126.661 121.223 0.096 0.000 2.401 96 L HA 0.162 4.496 4.340 -0.010 0.000 0.283 96 L C -0.404 176.429 176.870 -0.061 0.000 1.151 96 L CA -0.345 54.467 54.840 -0.048 0.000 0.942 96 L CB -0.054 41.877 42.059 -0.212 0.000 1.283 96 L HN 0.456 nan 8.230 nan 0.000 0.442 97 L N 6.178 127.420 121.223 0.031 0.000 2.295 97 L HA 0.393 4.727 4.340 -0.010 0.000 0.288 97 L C 0.147 177.036 176.870 0.032 0.000 1.079 97 L CA 0.229 55.080 54.840 0.018 0.000 0.830 97 L CB 0.364 42.487 42.059 0.107 0.000 1.200 97 L HN 0.476 nan 8.230 nan 0.000 0.438 98 M N 4.203 123.781 119.600 -0.038 0.000 2.598 98 M HA 0.696 5.170 4.480 -0.010 0.000 0.317 98 M C -1.009 175.357 176.300 0.111 0.000 1.179 98 M CA -0.712 54.568 55.300 -0.032 0.000 0.936 98 M CB 2.015 34.487 32.600 -0.214 0.000 1.713 98 M HN 0.443 nan 8.290 nan 0.000 0.460 99 F N -1.358 118.621 119.950 0.049 0.000 2.706 99 F HA 0.784 5.305 4.527 -0.009 0.000 0.328 99 F C -1.358 174.503 175.800 0.103 0.000 1.123 99 F CA -1.055 56.993 58.000 0.080 0.000 0.978 99 F CB 1.022 40.114 39.000 0.155 0.000 1.404 99 F HN 0.542 nan 8.300 nan 0.000 0.497 100 D N 1.210 121.763 120.400 0.255 0.000 2.349 100 D HA 0.314 4.949 4.640 -0.010 0.000 0.232 100 D C 0.715 177.157 176.300 0.237 0.000 1.071 100 D CA -0.310 53.761 54.000 0.118 0.000 0.832 100 D CB 1.720 42.593 40.800 0.121 0.000 1.086 100 D HN 0.732 nan 8.370 nan 0.000 0.504 101 L N 2.477 123.750 121.223 0.084 0.000 2.187 101 L HA -0.152 4.182 4.340 -0.010 0.000 0.213 101 L C 2.134 179.089 176.870 0.142 0.000 1.100 101 L CA 1.502 56.438 54.840 0.160 0.000 0.765 101 L CB -0.304 41.797 42.059 0.069 0.000 0.904 101 L HN 0.521 nan 8.230 nan 0.000 0.437 102 T N -5.336 109.283 114.554 0.107 0.000 3.144 102 T HA 0.036 4.381 4.350 -0.010 0.000 0.249 102 T C 0.702 175.458 174.700 0.094 0.000 1.089 102 T CA 0.090 62.239 62.100 0.083 0.000 0.989 102 T CB 0.158 69.061 68.868 0.058 0.000 0.992 102 T HN 0.107 nan 8.240 nan 0.000 0.540 103 S N 0.591 116.375 115.700 0.139 0.000 2.652 103 S HA 0.338 4.802 4.470 -0.010 0.000 0.252 103 S C 0.694 175.396 174.600 0.170 0.000 1.219 103 S CA -0.651 57.629 58.200 0.133 0.000 1.151 103 S CB 1.515 64.790 63.200 0.125 0.000 1.080 103 S HN 0.211 nan 8.310 nan 0.000 0.481 104 Q N 3.229 123.102 119.800 0.122 0.000 2.135 104 Q HA -0.135 4.199 4.340 -0.010 0.000 0.204 104 Q C 1.805 177.890 176.000 0.141 0.000 0.981 104 Q CA 2.142 58.019 55.803 0.122 0.000 0.856 104 Q CB -0.161 28.618 28.738 0.069 0.000 0.902 104 Q HN 0.883 nan 8.270 nan 0.000 0.425 105 Q N -0.807 119.055 119.800 0.103 0.000 2.181 105 Q HA -0.157 4.178 4.340 -0.010 0.000 0.205 105 Q C 2.064 178.115 176.000 0.084 0.000 0.980 105 Q CA 1.654 57.504 55.803 0.078 0.000 0.862 105 Q CB -0.124 28.647 28.738 0.056 0.000 0.905 105 Q HN 0.578 nan 8.270 nan 0.000 0.429 106 S N -0.291 115.488 115.700 0.131 0.000 2.406 106 S HA -0.126 4.339 4.470 -0.010 0.000 0.228 106 S C 1.663 176.348 174.600 0.143 0.000 1.020 106 S CA 0.529 58.820 58.200 0.152 0.000 0.965 106 S CB -0.377 62.955 63.200 0.221 0.000 0.798 106 S HN 0.417 nan 8.310 nan 0.000 0.488 107 F N 2.284 122.205 119.950 -0.048 0.000 2.128 107 F HA 0.249 4.770 4.527 -0.009 0.000 0.295 107 F C 1.886 177.546 175.800 -0.234 0.000 1.100 107 F CA 0.913 58.687 58.000 -0.376 0.000 1.260 107 F CB -0.313 38.372 39.000 -0.525 0.000 1.009 107 F HN 0.114 nan 8.300 nan 0.000 0.476 108 L N 0.252 121.423 121.223 -0.086 0.000 2.056 108 L HA -0.241 4.094 4.340 -0.010 0.000 0.207 108 L C 2.083 178.870 176.870 -0.139 0.000 1.078 108 L CA 1.821 56.587 54.840 -0.123 0.000 0.749 108 L CB -1.000 41.071 42.059 0.019 0.000 0.901 108 L HN 0.215 nan 8.230 nan 0.000 0.433 109 N N -0.589 118.067 118.700 -0.074 0.000 2.149 109 N HA -0.187 4.548 4.740 -0.010 0.000 0.188 109 N C 1.831 177.319 175.510 -0.036 0.000 1.019 109 N CA 1.087 54.116 53.050 -0.035 0.000 0.857 109 N CB -0.054 38.423 38.487 -0.017 0.000 0.997 109 N HN 0.070 nan 8.380 nan 0.000 0.426 110 V N 1.329 121.164 119.914 -0.131 0.000 2.261 110 V HA -0.227 3.888 4.120 -0.010 0.000 0.246 110 V C 2.410 178.439 176.094 -0.109 0.000 1.047 110 V CA 1.528 63.758 62.300 -0.116 0.000 1.015 110 V CB -0.537 31.166 31.823 -0.200 0.000 0.642 110 V HN 0.323 nan 8.190 nan 0.000 0.446 111 R N 0.168 120.469 120.500 -0.330 0.000 2.091 111 R HA -0.197 4.138 4.340 -0.010 0.000 0.238 111 R C 2.101 178.355 176.300 -0.077 0.000 1.136 111 R CA 2.091 58.037 56.100 -0.258 0.000 0.959 111 R CB -0.265 29.805 30.300 -0.383 0.000 0.856 111 R HN 0.515 nan 8.270 nan 0.000 0.437 112 N N -0.310 118.362 118.700 -0.047 0.000 2.216 112 N HA -0.161 4.573 4.740 -0.010 0.000 0.183 112 N C 1.014 176.556 175.510 0.054 0.000 1.017 112 N CA 1.148 54.202 53.050 0.007 0.000 0.861 112 N CB -0.411 38.083 38.487 0.011 0.000 0.986 112 N HN 0.324 nan 8.380 nan 0.000 0.428 113 W N 1.385 122.625 121.300 -0.100 0.000 2.379 113 W HA -0.011 4.643 4.660 -0.010 0.000 0.307 113 W C 2.043 178.502 176.519 -0.100 0.000 1.200 113 W CA 1.311 58.604 57.345 -0.087 0.000 1.297 113 W CB -0.249 29.160 29.460 -0.086 0.000 1.140 113 W HN -0.029 nan 8.180 nan 0.000 0.507 114 M N 0.371 119.957 119.600 -0.022 0.000 2.108 114 M HA -0.215 4.259 4.480 -0.010 0.000 0.261 114 M C 2.204 178.350 176.300 -0.255 0.000 1.066 114 M CA 2.171 57.293 55.300 -0.296 0.000 1.107 114 M CB -1.091 31.248 32.600 -0.434 0.000 1.356 114 M HN 0.125 nan 8.290 nan 0.000 0.406 115 S N -0.325 115.339 115.700 -0.060 0.000 2.571 115 S HA -0.156 4.308 4.470 -0.010 0.000 0.245 115 S C 1.467 176.028 174.600 -0.065 0.000 0.976 115 S CA 0.980 59.200 58.200 0.034 0.000 0.954 115 S CB -0.399 62.824 63.200 0.039 0.000 0.756 115 S HN 0.590 nan 8.310 nan 0.000 0.535 116 Q N -0.143 119.540 119.800 -0.194 0.000 2.280 116 Q HA 0.399 4.734 4.340 -0.010 0.000 0.228 116 Q C -0.172 175.659 176.000 -0.282 0.000 0.857 116 Q CA -0.251 55.418 55.803 -0.222 0.000 0.939 116 Q CB 0.301 28.887 28.738 -0.254 0.000 1.114 116 Q HN 0.526 nan 8.270 nan 0.000 0.514 117 L N 2.189 123.190 121.223 -0.371 0.000 2.490 117 L HA 0.011 4.346 4.340 -0.010 0.000 0.274 117 L C 0.121 176.891 176.870 -0.165 0.000 1.201 117 L CA 0.498 55.136 54.840 -0.337 0.000 0.869 117 L CB 0.223 42.056 42.059 -0.378 0.000 1.123 117 L HN 0.090 nan 8.230 nan 0.000 0.484 118 Q N 2.482 122.202 119.800 -0.134 0.000 2.307 118 Q HA 0.521 4.855 4.340 -0.010 0.000 0.262 118 Q C -0.296 175.674 176.000 -0.051 0.000 0.961 118 Q CA -0.759 54.999 55.803 -0.075 0.000 0.882 118 Q CB 2.029 30.725 28.738 -0.070 0.000 1.264 118 Q HN 0.757 nan 8.270 nan 0.000 0.446 119 A N 3.582 126.387 122.820 -0.025 0.000 2.488 119 A HA 0.181 4.495 4.320 -0.010 0.000 0.249 119 A C -0.275 177.304 177.584 -0.010 0.000 1.083 119 A CA -0.156 51.875 52.037 -0.011 0.000 0.768 119 A CB 0.034 19.039 19.000 0.009 0.000 1.017 119 A HN 0.747 nan 8.150 nan 0.000 0.496 120 N N 0.399 119.093 118.700 -0.011 0.000 2.538 120 N HA 0.600 5.335 4.740 -0.010 0.000 0.292 120 N C 0.323 175.842 175.510 0.015 0.000 1.262 120 N CA 0.318 53.367 53.050 -0.002 0.000 0.976 120 N CB 0.556 39.040 38.487 -0.006 0.000 1.161 120 N HN 0.864 nan 8.380 nan 0.000 0.598 121 A N -0.097 122.740 122.820 0.028 0.000 2.531 121 A HA -0.034 4.280 4.320 -0.010 0.000 0.236 121 A C 0.847 178.483 177.584 0.087 0.000 1.062 121 A CA 0.110 52.184 52.037 0.062 0.000 0.760 121 A CB -0.605 18.429 19.000 0.057 0.000 0.995 121 A HN 0.846 nan 8.150 nan 0.000 0.501 122 Y N 1.567 121.864 120.300 -0.005 0.000 2.096 122 Y HA -0.389 4.155 4.550 -0.010 0.000 0.276 122 Y C 2.346 178.238 175.900 -0.012 0.000 1.209 122 Y CA 2.733 60.829 58.100 -0.007 0.000 1.137 122 Y CB -0.482 37.975 38.460 -0.004 0.000 0.956 122 Y HN 0.626 nan 8.280 nan 0.000 0.506 123 c N -0.172 118.541 118.600 0.189 0.000 2.450 123 c HA -0.101 4.464 4.570 -0.010 0.000 0.279 123 c C 2.345 176.434 174.090 -0.001 0.000 1.335 123 c CA 1.193 57.581 56.329 0.097 0.000 1.749 123 c CB -0.995 41.586 42.510 0.118 0.000 1.963 123 c HN 0.584 nan 8.230 nan 0.000 0.501 124 E N 0.661 120.862 120.200 0.002 0.000 2.435 124 E HA -0.001 4.343 4.350 -0.010 0.000 0.195 124 E C 0.015 176.583 176.600 -0.054 0.000 1.029 124 E CA 0.054 56.444 56.400 -0.017 0.000 0.865 124 E CB -0.021 29.681 29.700 0.003 0.000 0.833 124 E HN 0.576 nan 8.360 nan 0.000 0.510 125 N N 2.672 121.316 118.700 -0.093 0.000 2.452 125 N HA 0.069 4.803 4.740 -0.010 0.000 0.266 125 N C -2.428 172.967 175.510 -0.192 0.000 1.175 125 N CA -1.125 51.844 53.050 -0.134 0.000 0.945 125 N CB 0.634 39.023 38.487 -0.162 0.000 1.063 125 N HN 0.017 nan 8.380 nan 0.000 0.472 126 P HA 0.110 nan 4.420 nan 0.000 0.275 126 P C -0.459 176.624 177.300 -0.361 0.000 1.227 126 P CA -0.146 62.733 63.100 -0.369 0.000 0.781 126 P CB 1.149 32.444 31.700 -0.675 0.000 0.906 127 D N 1.613 121.825 120.400 -0.313 0.000 2.341 127 D HA 0.274 4.908 4.640 -0.010 0.000 0.245 127 D C 0.273 176.453 176.300 -0.200 0.000 1.106 127 D CA 0.435 54.309 54.000 -0.211 0.000 0.905 127 D CB 1.094 41.808 40.800 -0.144 0.000 1.202 127 D HN 0.329 nan 8.370 nan 0.000 0.426 128 I N -0.478 120.052 120.570 -0.066 0.000 2.730 128 I HA 0.426 4.591 4.170 -0.010 0.000 0.298 128 I C -1.603 174.569 176.117 0.092 0.000 1.089 128 I CA -0.608 60.718 61.300 0.043 0.000 1.041 128 I CB 2.195 40.282 38.000 0.145 0.000 1.235 128 I HN 0.031 nan 8.210 nan 0.000 0.423 129 V N 6.944 126.936 119.914 0.129 0.000 2.487 129 V HA 0.435 4.550 4.120 -0.010 0.000 0.298 129 V C -0.470 175.751 176.094 0.212 0.000 1.028 129 V CA -0.652 61.761 62.300 0.188 0.000 0.860 129 V CB 1.542 33.489 31.823 0.206 0.000 0.991 129 V HN 0.757 nan 8.190 nan 0.000 0.427 130 L N 6.804 128.196 121.223 0.282 0.000 2.319 130 L HA 0.553 4.888 4.340 -0.010 0.000 0.280 130 L C -0.517 176.609 176.870 0.427 0.000 1.099 130 L CA 0.674 55.733 54.840 0.366 0.000 0.828 130 L CB 0.557 42.868 42.059 0.420 0.000 1.150 130 L HN 0.547 nan 8.230 nan 0.000 0.442 131 I N 4.932 125.676 120.570 0.291 0.000 2.439 131 I HA 0.359 4.523 4.170 -0.010 0.000 0.283 131 I C 0.343 176.321 176.117 -0.232 0.000 1.023 131 I CA -0.433 60.909 61.300 0.070 0.000 1.100 131 I CB 1.725 39.668 38.000 -0.094 0.000 1.238 131 I HN 0.738 nan 8.210 nan 0.000 0.445 132 G N 4.490 113.103 108.800 -0.311 0.000 2.457 132 G HA2 0.205 4.159 3.960 -0.010 0.000 0.316 132 G HA3 0.205 4.159 3.960 -0.010 0.000 0.316 132 G C -0.389 174.292 174.900 -0.364 0.000 1.030 132 G CA -0.274 44.347 45.100 -0.798 0.000 1.073 132 G HN 0.542 nan 8.290 nan 0.000 0.430 133 N N 1.331 119.831 118.700 -0.334 0.000 2.434 133 N HA 0.254 4.988 4.740 -0.010 0.000 0.266 133 N C 0.601 176.079 175.510 -0.053 0.000 1.223 133 N CA -0.394 52.596 53.050 -0.099 0.000 0.972 133 N CB 0.415 38.878 38.487 -0.041 0.000 1.207 133 N HN 0.498 nan 8.380 nan 0.000 0.525 134 K N -0.588 119.816 120.400 0.006 0.000 3.161 134 K HA -0.177 4.138 4.320 -0.010 0.000 0.270 134 K C 0.018 176.624 176.600 0.011 0.000 1.115 134 K CA 0.556 56.853 56.287 0.016 0.000 0.789 134 K CB -1.967 30.546 32.500 0.022 0.000 1.256 134 K HN 0.539 nan 8.250 nan 0.000 0.492 135 A N 1.178 124.002 122.820 0.007 0.000 2.209 135 A HA -0.134 4.180 4.320 -0.010 0.000 0.212 135 A C 1.576 179.168 177.584 0.013 0.000 1.158 135 A CA 1.402 53.444 52.037 0.009 0.000 0.742 135 A CB -0.160 18.842 19.000 0.003 0.000 0.790 135 A HN 0.591 nan 8.150 nan 0.000 0.472 136 D N -0.513 119.895 120.400 0.013 0.000 2.328 136 D HA 0.071 4.705 4.640 -0.010 0.000 0.226 136 D C 0.134 176.443 176.300 0.015 0.000 1.066 136 D CA 0.114 54.121 54.000 0.012 0.000 0.861 136 D CB -0.074 40.732 40.800 0.009 0.000 0.912 136 D HN 0.437 nan 8.370 nan 0.000 0.521 137 L N 0.739 121.973 121.223 0.018 0.000 2.556 137 L HA 0.287 4.621 4.340 -0.010 0.000 0.243 137 L C -1.991 174.892 176.870 0.022 0.000 1.331 137 L CA -1.597 53.255 54.840 0.020 0.000 0.927 137 L CB 1.705 43.777 42.059 0.022 0.000 1.219 137 L HN -0.297 nan 8.230 nan 0.000 0.490 138 P HA -0.109 nan 4.420 nan 0.000 0.218 138 P C 0.807 178.120 177.300 0.021 0.000 1.149 138 P CA 0.986 64.099 63.100 0.022 0.000 0.817 138 P CB 0.299 32.010 31.700 0.018 0.000 0.785 139 D N -0.728 119.683 120.400 0.018 0.000 2.309 139 D HA -0.115 4.519 4.640 -0.010 0.000 0.212 139 D C 1.590 177.901 176.300 0.019 0.000 0.968 139 D CA 0.968 54.978 54.000 0.017 0.000 0.882 139 D CB -0.146 40.663 40.800 0.014 0.000 0.918 139 D HN 0.392 nan 8.370 nan 0.000 0.503 140 Q N -0.328 119.486 119.800 0.023 0.000 2.217 140 Q HA 0.098 4.432 4.340 -0.010 0.000 0.217 140 Q C 0.660 176.680 176.000 0.034 0.000 0.844 140 Q CA -0.332 55.487 55.803 0.027 0.000 0.957 140 Q CB 1.217 29.972 28.738 0.028 0.000 1.127 140 Q HN 0.098 nan 8.270 nan 0.000 0.503 141 R N 1.747 122.267 120.500 0.034 0.000 2.538 141 R HA -0.070 4.265 4.340 -0.010 0.000 0.282 141 R C 0.226 176.548 176.300 0.037 0.000 1.009 141 R CA 0.768 56.893 56.100 0.042 0.000 1.063 141 R CB 0.456 30.780 30.300 0.040 0.000 0.945 141 R HN 0.199 nan 8.270 nan 0.000 0.414 142 E N 2.439 122.667 120.200 0.046 0.000 2.399 142 E HA 0.056 4.400 4.350 -0.010 0.000 0.205 142 E C -0.322 176.278 176.600 0.000 0.000 0.906 142 E CA 0.025 56.443 56.400 0.030 0.000 0.998 142 E CB 0.835 30.562 29.700 0.045 0.000 1.002 142 E HN 0.347 nan 8.360 nan 0.000 0.501 143 V N 3.116 123.038 119.914 0.014 0.000 2.389 143 V HA 0.072 4.186 4.120 -0.010 0.000 0.264 143 V C -0.021 176.010 176.094 -0.105 0.000 1.049 143 V CA -0.460 61.782 62.300 -0.096 0.000 0.932 143 V CB 0.262 32.077 31.823 -0.013 0.000 1.011 143 V HN 0.163 nan 8.190 nan 0.000 0.475 144 N N 3.322 121.921 118.700 -0.168 0.000 2.412 144 N HA -0.051 4.683 4.740 -0.010 0.000 0.258 144 N C 1.283 176.718 175.510 -0.125 0.000 1.236 144 N CA 0.286 53.265 53.050 -0.119 0.000 0.882 144 N CB 0.607 39.021 38.487 -0.121 0.000 1.066 144 N HN 0.794 nan 8.380 nan 0.000 0.465 145 E N 3.017 123.202 120.200 -0.025 0.000 2.058 145 E HA -0.274 4.070 4.350 -0.010 0.000 0.194 145 E C 1.423 178.009 176.600 -0.022 0.000 0.997 145 E CA 1.230 57.652 56.400 0.038 0.000 0.801 145 E CB 0.180 29.933 29.700 0.089 0.000 0.746 145 E HN 0.565 nan 8.360 nan 0.000 0.450 146 R N 0.101 120.580 120.500 -0.035 0.000 2.105 146 R HA -0.191 4.143 4.340 -0.010 0.000 0.239 146 R C 2.592 178.847 176.300 -0.074 0.000 1.135 146 R CA 1.763 57.839 56.100 -0.039 0.000 0.967 146 R CB -0.264 30.020 30.300 -0.025 0.000 0.861 146 R HN 0.334 nan 8.270 nan 0.000 0.442 147 Q N 0.058 119.781 119.800 -0.128 0.000 2.084 147 Q HA -0.156 4.178 4.340 -0.010 0.000 0.202 147 Q C 1.955 177.889 176.000 -0.111 0.000 0.978 147 Q CA 1.689 57.409 55.803 -0.138 0.000 0.844 147 Q CB -0.024 28.563 28.738 -0.252 0.000 0.898 147 Q HN 0.385 nan 8.270 nan 0.000 0.426 148 A N 0.738 123.382 122.820 -0.294 0.000 1.872 148 A HA -0.137 4.177 4.320 -0.010 0.000 0.214 148 A C 2.026 179.379 177.584 -0.385 0.000 1.187 148 A CA 1.242 53.115 52.037 -0.274 0.000 0.614 148 A CB -0.422 18.332 19.000 -0.410 0.000 0.826 148 A HN 0.323 nan 8.150 nan 0.000 0.442 149 R N -0.316 119.975 120.500 -0.348 0.000 2.127 149 R HA -0.131 4.203 4.340 -0.010 0.000 0.238 149 R C 2.048 178.311 176.300 -0.061 0.000 1.134 149 R CA 1.538 57.533 56.100 -0.175 0.000 0.975 149 R CB -0.224 30.066 30.300 -0.016 0.000 0.865 149 R HN 0.683 nan 8.270 nan 0.000 0.447 150 E N 0.330 120.509 120.200 -0.036 0.000 2.072 150 E HA -0.184 4.160 4.350 -0.010 0.000 0.191 150 E C 1.892 178.509 176.600 0.029 0.000 0.985 150 E CA 0.746 57.147 56.400 0.001 0.000 0.801 150 E CB -0.048 29.655 29.700 0.006 0.000 0.750 150 E HN 0.098 nan 8.360 nan 0.000 0.452 151 L N 1.131 122.394 121.223 0.066 0.000 2.042 151 L HA -0.187 4.147 4.340 -0.010 0.000 0.210 151 L C 2.193 179.165 176.870 0.169 0.000 1.076 151 L CA 2.111 57.026 54.840 0.124 0.000 0.749 151 L CB -0.601 41.511 42.059 0.088 0.000 0.893 151 L HN 0.036 nan 8.230 nan 0.000 0.432 152 A N -0.968 121.903 122.820 0.084 0.000 1.877 152 A HA -0.251 4.063 4.320 -0.010 0.000 0.216 152 A C 2.238 179.886 177.584 0.106 0.000 1.186 152 A CA 1.815 53.919 52.037 0.112 0.000 0.620 152 A CB -0.734 18.316 19.000 0.083 0.000 0.822 152 A HN 0.569 nan 8.150 nan 0.000 0.443 153 E N -0.482 119.752 120.200 0.055 0.000 2.058 153 E HA -0.227 4.117 4.350 -0.010 0.000 0.194 153 E C 2.103 178.707 176.600 0.007 0.000 0.997 153 E CA 1.602 58.020 56.400 0.030 0.000 0.801 153 E CB -0.114 29.592 29.700 0.009 0.000 0.746 153 E HN 0.627 nan 8.360 nan 0.000 0.450 154 K N -0.234 120.153 120.400 -0.022 0.000 2.044 154 K HA -0.193 4.122 4.320 -0.010 0.000 0.210 154 K C 0.904 177.351 176.600 -0.256 0.000 1.049 154 K CA 1.534 57.718 56.287 -0.173 0.000 0.927 154 K CB -0.081 32.258 32.500 -0.269 0.000 0.713 154 K HN 0.222 nan 8.250 nan 0.000 0.443 155 Y N -0.006 120.298 120.300 0.006 0.000 2.571 155 Y HA 0.254 4.798 4.550 -0.010 0.000 0.275 155 Y C 0.726 176.637 175.900 0.017 0.000 1.179 155 Y CA 0.011 58.117 58.100 0.010 0.000 1.242 155 Y CB 0.796 39.266 38.460 0.017 0.000 1.126 155 Y HN 0.261 nan 8.280 nan 0.000 0.524 156 G N 2.402 111.271 108.800 0.115 0.000 2.395 156 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.292 156 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.292 156 G C -0.030 174.929 174.900 0.099 0.000 0.953 156 G CA 0.849 46.001 45.100 0.086 0.000 1.207 156 G HN 0.591 nan 8.290 nan 0.000 0.503 157 I N -2.893 117.749 120.570 0.119 0.000 2.740 157 I HA 0.778 4.943 4.170 -0.010 0.000 0.303 157 I C -2.345 173.835 176.117 0.105 0.000 1.044 157 I CA -3.498 57.869 61.300 0.112 0.000 1.064 157 I CB 2.022 40.101 38.000 0.131 0.000 1.249 157 I HN -0.114 nan 8.210 nan 0.000 0.433 158 P HA 0.101 nan 4.420 nan 0.000 0.269 158 P C -1.660 175.681 177.300 0.068 0.000 1.215 158 P CA 0.371 63.487 63.100 0.026 0.000 0.780 158 P CB 0.146 31.910 31.700 0.106 0.000 0.898 159 Y N 2.308 122.422 120.300 -0.310 0.000 2.406 159 Y HA 0.636 5.181 4.550 -0.009 0.000 0.340 159 Y C -1.776 173.821 175.900 -0.506 0.000 0.975 159 Y CA -1.287 56.698 58.100 -0.193 0.000 1.056 159 Y CB 1.037 39.479 38.460 -0.030 0.000 1.210 159 Y HN 0.223 nan 8.280 nan 0.000 0.448 160 F N 3.407 123.051 119.950 -0.510 0.000 2.576 160 F HA 0.479 5.000 4.527 -0.010 0.000 0.313 160 F C -0.476 174.933 175.800 -0.652 0.000 1.078 160 F CA -0.918 56.787 58.000 -0.490 0.000 0.921 160 F CB 2.198 41.098 39.000 -0.167 0.000 1.232 160 F HN 0.368 nan 8.300 nan 0.000 0.459 161 E N 1.910 121.947 120.200 -0.272 0.000 2.113 161 E HA 0.400 4.744 4.350 -0.010 0.000 0.273 161 E C -0.719 175.865 176.600 -0.027 0.000 0.924 161 E CA -0.521 55.775 56.400 -0.174 0.000 0.764 161 E CB 1.869 31.490 29.700 -0.132 0.000 1.104 161 E HN 0.672 nan 8.360 nan 0.000 0.406 162 T N -0.632 113.922 114.554 0.001 0.000 2.930 162 T HA 0.564 4.909 4.350 -0.010 0.000 0.290 162 T C -0.260 174.466 174.700 0.043 0.000 1.052 162 T CA -0.942 61.191 62.100 0.054 0.000 1.017 162 T CB 1.926 70.914 68.868 0.200 0.000 1.137 162 T HN 0.188 nan 8.240 nan 0.000 0.511 163 S N -0.394 115.320 115.700 0.023 0.000 2.733 163 S HA 0.588 5.052 4.470 -0.010 0.000 0.294 163 S C 1.013 175.604 174.600 -0.015 0.000 1.149 163 S CA -0.207 58.003 58.200 0.017 0.000 1.034 163 S CB 0.774 63.975 63.200 0.001 0.000 1.015 163 S HN 1.130 nan 8.310 nan 0.000 0.486 164 A N 4.300 127.135 122.820 0.024 0.000 2.015 164 A HA 0.263 4.577 4.320 -0.010 0.000 0.219 164 A C 2.110 179.686 177.584 -0.012 0.000 1.163 164 A CA 1.612 53.640 52.037 -0.015 0.000 0.646 164 A CB -0.766 18.286 19.000 0.087 0.000 0.806 164 A HN 1.161 nan 8.150 nan 0.000 0.448 165 A N -1.124 121.700 122.820 0.006 0.000 1.898 165 A HA 0.032 4.346 4.320 -0.010 0.000 0.214 165 A C 2.261 179.838 177.584 -0.011 0.000 1.183 165 A CA 1.995 54.037 52.037 0.008 0.000 0.622 165 A CB -0.834 18.176 19.000 0.016 0.000 0.824 165 A HN 0.387 nan 8.150 nan 0.000 0.444 166 T N -1.482 113.061 114.554 -0.019 0.000 2.937 166 T HA 0.339 4.683 4.350 -0.010 0.000 0.260 166 T C 1.526 176.197 174.700 -0.048 0.000 1.051 166 T CA 1.423 63.507 62.100 -0.026 0.000 1.141 166 T CB -0.020 68.837 68.868 -0.019 0.000 0.879 166 T HN 1.420 nan 8.240 nan 0.000 0.459 167 G N 1.296 110.053 108.800 -0.070 0.000 2.176 167 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.232 167 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.232 167 G C 0.064 174.905 174.900 -0.099 0.000 0.986 167 G CA 0.091 45.126 45.100 -0.107 0.000 0.643 167 G HN 0.632 nan 8.290 nan 0.000 0.522 168 Q N 0.693 120.454 119.800 -0.065 0.000 2.262 168 Q HA 0.185 4.519 4.340 -0.010 0.000 0.298 168 Q C 1.130 177.096 176.000 -0.057 0.000 1.083 168 Q CA 0.805 56.581 55.803 -0.046 0.000 0.962 168 Q CB -0.062 28.664 28.738 -0.021 0.000 1.104 168 Q HN 0.385 nan 8.270 nan 0.000 0.376 169 N N 1.888 120.549 118.700 -0.065 0.000 2.765 169 N HA -0.241 4.493 4.740 -0.010 0.000 0.248 169 N C 0.586 175.994 175.510 -0.171 0.000 1.063 169 N CA 0.987 53.976 53.050 -0.101 0.000 0.862 169 N CB -1.419 37.057 38.487 -0.018 0.000 1.145 169 N HN 0.434 nan 8.380 nan 0.000 0.581 170 V N 0.727 120.523 119.914 -0.195 0.000 2.261 170 V HA -0.201 3.913 4.120 -0.010 0.000 0.246 170 V C 2.362 178.286 176.094 -0.283 0.000 1.047 170 V CA 2.325 64.399 62.300 -0.376 0.000 1.015 170 V CB -0.289 31.212 31.823 -0.537 0.000 0.642 170 V HN 0.400 nan 8.190 nan 0.000 0.446 171 E N -0.144 119.977 120.200 -0.132 0.000 2.106 171 E HA -0.253 4.091 4.350 -0.010 0.000 0.192 171 E C 2.341 178.861 176.600 -0.135 0.000 0.984 171 E CA 1.226 57.622 56.400 -0.006 0.000 0.806 171 E CB -0.026 29.704 29.700 0.050 0.000 0.750 171 E HN 0.497 nan 8.360 nan 0.000 0.458 172 K N 0.343 120.615 120.400 -0.214 0.000 2.057 172 K HA -0.129 4.186 4.320 -0.010 0.000 0.206 172 K C 2.280 178.504 176.600 -0.627 0.000 1.050 172 K CA 1.600 57.693 56.287 -0.323 0.000 0.935 172 K CB -0.032 32.296 32.500 -0.286 0.000 0.715 172 K HN 0.102 nan 8.250 nan 0.000 0.439 173 S N 0.060 115.303 115.700 -0.763 0.000 2.368 173 S HA -0.102 4.362 4.470 -0.010 0.000 0.224 173 S C 2.078 176.464 174.600 -0.357 0.000 1.029 173 S CA 1.255 58.943 58.200 -0.853 0.000 0.988 173 S CB -0.596 62.346 63.200 -0.430 0.000 0.838 173 S HN 0.092 nan 8.310 nan 0.000 0.462 174 V N 2.370 122.109 119.914 -0.291 0.000 2.307 174 V HA -0.149 3.966 4.120 -0.010 0.000 0.245 174 V C 2.735 178.712 176.094 -0.195 0.000 1.045 174 V CA 2.089 64.210 62.300 -0.298 0.000 1.024 174 V CB -0.906 30.478 31.823 -0.731 0.000 0.651 174 V HN 0.496 nan 8.190 nan 0.000 0.449 175 E N -0.138 119.966 120.200 -0.160 0.000 2.153 175 E HA -0.170 4.174 4.350 -0.010 0.000 0.194 175 E C 2.291 178.862 176.600 -0.049 0.000 0.988 175 E CA 1.624 57.983 56.400 -0.068 0.000 0.811 175 E CB -0.200 29.481 29.700 -0.032 0.000 0.746 175 E HN 0.599 nan 8.360 nan 0.000 0.466 176 T N 1.353 115.866 114.554 -0.068 0.000 2.684 176 T HA -0.180 4.164 4.350 -0.010 0.000 0.267 176 T C 1.769 176.488 174.700 0.032 0.000 1.036 176 T CA 0.908 63.025 62.100 0.029 0.000 1.148 176 T CB -0.226 68.732 68.868 0.149 0.000 0.863 176 T HN 0.054 nan 8.240 nan 0.000 0.436 177 L N 1.020 122.242 121.223 -0.001 0.000 2.046 177 L HA 0.035 4.369 4.340 -0.010 0.000 0.208 177 L C 2.196 179.047 176.870 -0.030 0.000 1.077 177 L CA 1.376 56.211 54.840 -0.008 0.000 0.747 177 L CB -0.888 41.155 42.059 -0.025 0.000 0.896 177 L HN 0.187 nan 8.230 nan 0.000 0.432 178 L N -0.280 120.920 121.223 -0.038 0.000 2.013 178 L HA -0.269 4.065 4.340 -0.010 0.000 0.212 178 L C 2.144 178.993 176.870 -0.035 0.000 1.073 178 L CA 2.411 57.229 54.840 -0.037 0.000 0.753 178 L CB -0.984 41.061 42.059 -0.023 0.000 0.890 178 L HN 0.490 nan 8.230 nan 0.000 0.432 179 D N -1.147 119.243 120.400 -0.016 0.000 2.144 179 D HA -0.197 4.437 4.640 -0.010 0.000 0.200 179 D C 2.217 178.512 176.300 -0.008 0.000 0.978 179 D CA 1.362 55.358 54.000 -0.007 0.000 0.833 179 D CB -0.105 40.704 40.800 0.015 0.000 0.961 179 D HN 0.441 nan 8.370 nan 0.000 0.470 180 L N 0.052 121.273 121.223 -0.005 0.000 2.017 180 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 180 L C 2.540 179.384 176.870 -0.044 0.000 1.073 180 L CA 0.860 55.692 54.840 -0.014 0.000 0.745 180 L CB -0.408 41.643 42.059 -0.013 0.000 0.894 180 L HN 0.186 nan 8.230 nan 0.000 0.432 181 I N -0.955 119.579 120.570 -0.061 0.000 2.179 181 I HA -0.319 3.845 4.170 -0.010 0.000 0.242 181 I C 2.646 178.711 176.117 -0.087 0.000 1.088 181 I CA 1.204 62.454 61.300 -0.084 0.000 1.357 181 I CB -0.212 37.734 38.000 -0.090 0.000 1.051 181 I HN 0.279 nan 8.210 nan 0.000 0.409 182 M N 0.256 119.804 119.600 -0.087 0.000 2.175 182 M HA -0.170 4.304 4.480 -0.010 0.000 0.264 182 M C 2.214 178.475 176.300 -0.066 0.000 1.063 182 M CA 1.732 56.966 55.300 -0.111 0.000 1.119 182 M CB -0.863 31.676 32.600 -0.102 0.000 1.377 182 M HN 0.164 nan 8.290 nan 0.000 0.415 183 K N -0.537 119.845 120.400 -0.029 0.000 2.217 183 K HA -0.107 4.207 4.320 -0.010 0.000 0.202 183 K C 2.118 178.735 176.600 0.029 0.000 1.051 183 K CA 0.748 57.037 56.287 0.004 0.000 0.952 183 K CB -0.058 32.455 32.500 0.021 0.000 0.736 183 K HN 0.205 nan 8.250 nan 0.000 0.453 184 R N 0.746 121.254 120.500 0.012 0.000 2.092 184 R HA -0.021 4.313 4.340 -0.010 0.000 0.231 184 R C 2.180 178.508 176.300 0.048 0.000 1.119 184 R CA 1.237 57.363 56.100 0.044 0.000 0.970 184 R CB 0.008 30.281 30.300 -0.046 0.000 0.864 184 R HN 0.134 nan 8.270 nan 0.000 0.440 185 M N 0.087 119.682 119.600 -0.008 0.000 2.086 185 M HA -0.179 4.295 4.480 -0.010 0.000 0.261 185 M C 1.923 178.230 176.300 0.012 0.000 1.067 185 M CA 1.799 57.091 55.300 -0.013 0.000 1.116 185 M CB -0.290 32.260 32.600 -0.083 0.000 1.348 185 M HN 0.185 nan 8.290 nan 0.000 0.407 186 E N 0.489 120.692 120.200 0.005 0.000 2.086 186 E HA -0.263 4.082 4.350 -0.010 0.000 0.200 186 E C 1.951 178.568 176.600 0.029 0.000 1.012 186 E CA 1.666 58.077 56.400 0.017 0.000 0.812 186 E CB -0.152 29.556 29.700 0.014 0.000 0.743 186 E HN 0.464 nan 8.360 nan 0.000 0.453 187 K N -0.355 120.071 120.400 0.045 0.000 2.155 187 K HA -0.039 4.275 4.320 -0.010 0.000 0.203 187 K C 2.042 178.667 176.600 0.040 0.000 1.052 187 K CA 1.085 57.396 56.287 0.039 0.000 0.948 187 K CB 0.095 32.631 32.500 0.059 0.000 0.728 187 K HN 0.165 nan 8.250 nan 0.000 0.448 188 c N -0.008 118.631 118.600 0.065 0.000 2.551 188 c HA 0.162 4.726 4.570 -0.010 0.000 0.277 188 c C 1.597 175.714 174.090 0.045 0.000 1.349 188 c CA -0.812 55.556 56.329 0.065 0.000 1.750 188 c CB -0.148 42.416 42.510 0.089 0.000 2.058 188 c HN 0.278 nan 8.230 nan 0.000 0.518 189 V N 0.000 119.940 119.914 0.043 0.000 2.409 189 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 189 V CA 0.000 62.327 62.300 0.046 0.000 1.235 189 V CB 0.000 31.855 31.823 0.054 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556