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 2h0h_1_B DATA FIRST_RESID 1 DATA SEQUENCE EELPAPVKAI EKQGITIIKT FDAPGGMKGY LGKYQDMGVT IYLTPDGKHA DATA SEQUENCE ISGYMYNEKG ENLSNTLIEK EIYAPAGREM WQRMEQSHWL LDGKKDAPVI DATA SEQUENCE VYVFADPFCP YCEQFWQQAR PWVDSGKVQL RTLLVGVIKP ESPATAAAIL DATA SEQUENCE ASKDPAKTWQ QYEASGGKLK LNVPANVSTE QMKVLSDNEK LMDDLGANVT DATA SEQUENCE PAIYYMSKEN TLQQAVGLPD QKTLNIIMGN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 E N 0.751 120.945 120.200 -0.009 0.000 4.217 2 E HA -0.186 4.163 4.350 -0.000 0.000 0.365 2 E C -1.656 174.948 176.600 0.006 0.000 0.647 2 E CA 0.968 57.368 56.400 0.000 0.000 1.399 2 E CB -1.181 28.524 29.700 0.008 0.000 1.766 2 E HN 0.275 nan 8.360 nan 0.000 0.394 3 L N 1.529 122.744 121.223 -0.013 0.000 2.312 3 L HA 0.568 4.907 4.340 -0.000 0.000 0.281 3 L C -2.111 174.716 176.870 -0.073 0.000 1.070 3 L CA -1.769 53.047 54.840 -0.040 0.000 0.805 3 L CB 0.678 42.692 42.059 -0.075 0.000 1.174 3 L HN -0.100 nan 8.230 nan 0.000 0.434 4 P HA 0.037 nan 4.420 nan 0.000 0.265 4 P C 0.053 177.280 177.300 -0.121 0.000 1.187 4 P CA 0.330 63.374 63.100 -0.094 0.000 0.766 4 P CB 0.688 32.332 31.700 -0.094 0.000 0.820 5 A N 6.150 128.913 122.820 -0.095 0.000 1.884 5 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 5 A C -0.396 177.122 177.584 -0.110 0.000 1.197 5 A CA 2.075 54.056 52.037 -0.094 0.000 0.637 5 A CB -2.511 16.438 19.000 -0.086 0.000 0.827 5 A HN 0.510 nan 8.150 nan 0.000 0.450 6 P HA -0.083 nan 4.420 nan 0.000 0.216 6 P C 1.493 178.709 177.300 -0.140 0.000 1.150 6 P CA 1.331 64.361 63.100 -0.117 0.000 0.837 6 P CB -0.115 31.521 31.700 -0.106 0.000 0.786 7 V N 0.075 119.863 119.914 -0.211 0.000 2.453 7 V HA -0.177 3.942 4.120 -0.000 0.000 0.247 7 V C 2.166 178.134 176.094 -0.210 0.000 1.048 7 V CA 1.591 63.712 62.300 -0.299 0.000 1.049 7 V CB -1.009 30.456 31.823 -0.597 0.000 0.672 7 V HN 0.145 nan 8.190 nan 0.000 0.457 8 K N 0.707 121.010 120.400 -0.162 0.000 2.147 8 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 8 K C 2.318 178.870 176.600 -0.081 0.000 1.049 8 K CA 1.368 57.590 56.287 -0.107 0.000 0.936 8 K CB -0.380 32.070 32.500 -0.083 0.000 0.722 8 K HN 0.468 nan 8.250 nan 0.000 0.446 9 A N 1.617 124.388 122.820 -0.082 0.000 1.902 9 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 9 A C 2.088 179.638 177.584 -0.056 0.000 1.181 9 A CA 1.264 53.265 52.037 -0.060 0.000 0.623 9 A CB -0.527 18.439 19.000 -0.058 0.000 0.818 9 A HN 0.174 nan 8.150 nan 0.000 0.443 10 I N -0.745 119.780 120.570 -0.075 0.000 2.439 10 I HA -0.198 3.971 4.170 -0.000 0.000 0.251 10 I C 2.411 178.497 176.117 -0.052 0.000 1.139 10 I CA 1.117 62.375 61.300 -0.069 0.000 1.438 10 I CB -0.439 37.506 38.000 -0.091 0.000 1.085 10 I HN 0.416 nan 8.210 nan 0.000 0.427 11 E N 1.335 121.499 120.200 -0.058 0.000 2.085 11 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 11 E C 1.895 178.492 176.600 -0.005 0.000 0.994 11 E CA 1.202 57.584 56.400 -0.030 0.000 0.801 11 E CB -0.032 29.644 29.700 -0.040 0.000 0.743 11 E HN 0.453 nan 8.360 nan 0.000 0.453 12 K N 0.390 120.782 120.400 -0.013 0.000 2.515 12 K HA -0.084 4.235 4.320 -0.000 0.000 0.196 12 K C 1.344 177.953 176.600 0.015 0.000 1.038 12 K CA 0.487 56.774 56.287 0.000 0.000 0.967 12 K CB 0.168 32.663 32.500 -0.010 0.000 0.780 12 K HN 0.022 nan 8.250 nan 0.000 0.483 13 Q N -0.249 119.558 119.800 0.013 0.000 2.247 13 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 13 Q C 0.641 176.699 176.000 0.097 0.000 0.896 13 Q CA 0.345 56.162 55.803 0.022 0.000 0.950 13 Q CB 0.974 29.693 28.738 -0.031 0.000 1.054 13 Q HN 0.498 nan 8.270 nan 0.000 0.482 14 G N 0.961 109.834 108.800 0.121 0.000 2.130 14 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 14 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 14 G C -0.004 175.047 174.900 0.252 0.000 0.999 14 G CA -0.315 44.909 45.100 0.207 0.000 0.686 14 G HN 0.322 nan 8.290 nan 0.000 0.515 15 I N 1.219 121.875 120.570 0.142 0.000 2.404 15 I HA 0.428 4.597 4.170 -0.000 0.000 0.293 15 I C 0.138 176.292 176.117 0.062 0.000 0.992 15 I CA -0.650 60.722 61.300 0.120 0.000 1.149 15 I CB 2.020 40.055 38.000 0.060 0.000 1.315 15 I HN 0.017 nan 8.210 nan 0.000 0.446 16 T N 6.447 121.036 114.554 0.059 0.000 2.758 16 T HA 0.447 4.796 4.350 -0.000 0.000 0.285 16 T C 0.090 174.811 174.700 0.035 0.000 0.981 16 T CA -0.443 61.678 62.100 0.035 0.000 0.965 16 T CB 0.872 69.756 68.868 0.027 0.000 0.927 16 T HN 0.160 nan 8.240 nan 0.000 0.448 17 I N 4.097 124.687 120.570 0.034 0.000 2.529 17 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 17 I C 1.218 177.362 176.117 0.045 0.000 1.082 17 I CA -0.186 61.146 61.300 0.053 0.000 1.406 17 I CB 0.695 38.742 38.000 0.078 0.000 1.405 17 I HN 0.719 nan 8.210 nan 0.000 0.548 18 I N 5.041 125.639 120.570 0.046 0.000 2.685 18 I HA -0.010 4.160 4.170 -0.000 0.000 0.251 18 I C 0.584 176.718 176.117 0.029 0.000 1.102 18 I CA 0.621 61.935 61.300 0.024 0.000 1.442 18 I CB 0.233 38.234 38.000 0.002 0.000 1.194 18 I HN 0.671 nan 8.210 nan 0.000 0.448 19 K N -0.336 120.092 120.400 0.047 0.000 2.735 19 K HA 0.345 4.665 4.320 -0.000 0.000 0.295 19 K C -0.790 175.815 176.600 0.009 0.000 1.052 19 K CA -0.891 55.412 56.287 0.027 0.000 0.853 19 K CB 0.953 33.463 32.500 0.015 0.000 1.535 19 K HN -0.055 nan 8.250 nan 0.000 0.383 20 T N -1.190 113.306 114.554 -0.096 0.000 2.944 20 T HA 0.809 5.159 4.350 -0.000 0.000 0.284 20 T C -0.365 174.286 174.700 -0.082 0.000 1.010 20 T CA -0.666 61.243 62.100 -0.319 0.000 1.025 20 T CB 0.394 68.955 68.868 -0.512 0.000 1.079 20 T HN 0.691 nan 8.240 nan 0.000 0.516 21 F N -1.692 118.103 119.950 -0.258 0.000 2.668 21 F HA 0.664 5.191 4.527 -0.000 0.000 0.309 21 F C -1.497 174.233 175.800 -0.117 0.000 1.117 21 F CA -1.413 56.498 58.000 -0.149 0.000 0.951 21 F CB 0.668 39.602 39.000 -0.110 0.000 1.323 21 F HN 0.335 nan 8.300 nan 0.000 0.451 22 D N 1.989 122.468 120.400 0.130 0.000 2.308 22 D HA 0.567 5.207 4.640 -0.000 0.000 0.251 22 D C -0.260 176.150 176.300 0.184 0.000 1.127 22 D CA 0.395 54.426 54.000 0.053 0.000 0.876 22 D CB 1.700 42.533 40.800 0.056 0.000 1.176 22 D HN 0.935 nan 8.370 nan 0.000 0.446 23 A N 3.333 126.202 122.820 0.082 0.000 2.387 23 A HA 0.767 5.087 4.320 -0.000 0.000 0.303 23 A C -2.449 175.194 177.584 0.098 0.000 1.145 23 A CA -1.314 50.837 52.037 0.190 0.000 0.801 23 A CB 0.715 19.873 19.000 0.263 0.000 1.342 23 A HN 0.318 nan 8.150 nan 0.000 0.440 24 P HA 0.385 nan 4.420 nan 0.000 0.273 24 P C 0.759 178.069 177.300 0.017 0.000 1.250 24 P CA 1.270 64.390 63.100 0.033 0.000 0.793 24 P CB 0.411 32.120 31.700 0.015 0.000 1.011 25 G N 0.382 109.188 108.800 0.010 0.000 2.341 25 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.292 25 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.292 25 G C 0.899 175.805 174.900 0.011 0.000 1.021 25 G CA 0.840 45.944 45.100 0.006 0.000 0.905 25 G HN 1.075 nan 8.290 nan 0.000 0.508 26 G N -1.864 106.944 108.800 0.013 0.000 2.153 26 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 26 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 26 G C 0.411 175.322 174.900 0.018 0.000 0.994 26 G CA 1.051 46.158 45.100 0.012 0.000 0.698 26 G HN 1.027 nan 8.290 nan 0.000 0.521 27 M N -0.319 119.297 119.600 0.027 0.000 2.367 27 M HA 0.435 4.915 4.480 -0.000 0.000 0.339 27 M C 0.411 176.717 176.300 0.009 0.000 1.177 27 M CA -0.437 54.892 55.300 0.048 0.000 1.068 27 M CB 1.677 34.331 32.600 0.091 0.000 1.602 27 M HN 0.119 nan 8.290 nan 0.000 0.457 28 K N 1.061 121.452 120.400 -0.016 0.000 2.185 28 K HA 0.584 4.904 4.320 -0.000 0.000 0.269 28 K C -0.422 175.984 176.600 -0.323 0.000 0.987 28 K CA -0.387 55.795 56.287 -0.174 0.000 0.865 28 K CB 1.413 33.833 32.500 -0.133 0.000 1.090 28 K HN 0.871 nan 8.250 nan 0.000 0.450 29 G N 2.483 110.782 108.800 -0.835 0.000 2.410 29 G HA2 0.443 4.403 3.960 -0.000 0.000 0.330 29 G HA3 0.443 4.403 3.960 -0.000 0.000 0.330 29 G C -1.631 172.427 174.900 -1.404 0.000 1.142 29 G CA -0.414 43.793 45.100 -1.488 0.000 0.902 29 G HN 0.501 nan 8.290 nan 0.000 0.491 30 Y N 0.188 120.064 120.300 -0.705 0.000 2.346 30 Y HA 0.423 4.973 4.550 -0.001 0.000 0.332 30 Y C -0.207 175.713 175.900 0.032 0.000 0.985 30 Y CA -0.850 57.110 58.100 -0.234 0.000 1.112 30 Y CB 2.343 40.690 38.460 -0.188 0.000 1.170 30 Y HN 0.507 nan 8.280 nan 0.000 0.447 31 L N 3.329 124.724 121.223 0.286 0.000 2.289 31 L HA 0.961 5.301 4.340 -0.000 0.000 0.285 31 L C 0.032 176.952 176.870 0.084 0.000 1.049 31 L CA 0.311 55.258 54.840 0.178 0.000 0.804 31 L CB 0.896 43.005 42.059 0.083 0.000 1.195 31 L HN 0.737 nan 8.230 nan 0.000 0.428 32 G N 3.589 112.412 108.800 0.038 0.000 2.870 32 G HA2 0.558 4.517 3.960 -0.000 0.000 0.299 32 G HA3 0.558 4.517 3.960 -0.000 0.000 0.299 32 G C -1.647 173.271 174.900 0.029 0.000 1.324 32 G CA -0.750 44.370 45.100 0.034 0.000 0.808 32 G HN 0.500 nan 8.290 nan 0.000 0.535 33 K N -0.864 119.569 120.400 0.055 0.000 2.469 33 K HA 0.460 4.779 4.320 -0.000 0.000 0.254 33 K C -2.176 174.514 176.600 0.150 0.000 0.939 33 K CA -0.766 55.571 56.287 0.083 0.000 0.812 33 K CB 2.988 35.517 32.500 0.049 0.000 1.301 33 K HN 0.471 nan 8.250 nan 0.000 0.433 34 Y N 2.495 122.812 120.300 0.028 0.000 2.332 34 Y HA 0.109 4.659 4.550 -0.001 0.000 0.326 34 Y C -0.556 175.368 175.900 0.040 0.000 0.978 34 Y CA -0.328 57.790 58.100 0.030 0.000 1.205 34 Y CB 0.949 39.430 38.460 0.034 0.000 1.131 34 Y HN 0.689 nan 8.280 nan 0.000 0.462 35 Q N 5.080 124.677 119.800 -0.338 0.000 2.439 35 Q HA -0.320 4.019 4.340 -0.000 0.000 0.325 35 Q C -0.216 175.734 176.000 -0.084 0.000 1.372 35 Q CA 1.343 56.985 55.803 -0.270 0.000 0.909 35 Q CB -0.780 27.704 28.738 -0.424 0.000 1.167 35 Q HN 0.991 nan 8.270 nan 0.000 0.418 36 D N -2.136 118.254 120.400 -0.016 0.000 2.978 36 D HA -0.203 4.437 4.640 -0.000 0.000 0.205 36 D C -0.225 176.148 176.300 0.122 0.000 1.093 36 D CA 1.808 55.837 54.000 0.048 0.000 1.006 36 D CB -0.356 40.467 40.800 0.039 0.000 1.116 36 D HN 0.461 nan 8.370 nan 0.000 0.419 37 M N 0.567 120.246 119.600 0.133 0.000 2.238 37 M HA 0.535 5.015 4.480 -0.000 0.000 0.350 37 M C 0.611 177.026 176.300 0.191 0.000 1.138 37 M CA -0.362 55.066 55.300 0.212 0.000 1.040 37 M CB 1.640 34.368 32.600 0.214 0.000 1.639 37 M HN -0.015 nan 8.290 nan 0.000 0.451 38 G N 3.845 112.755 108.800 0.183 0.000 2.491 38 G HA2 0.527 4.486 3.960 -0.000 0.000 0.238 38 G HA3 0.527 4.486 3.960 -0.000 0.000 0.238 38 G C -0.939 174.004 174.900 0.073 0.000 1.277 38 G CA -0.026 45.107 45.100 0.054 0.000 0.851 38 G HN 1.267 nan 8.290 nan 0.000 0.573 39 V N -0.913 119.006 119.914 0.008 0.000 3.087 39 V HA 0.924 5.043 4.120 -0.000 0.000 0.306 39 V C -0.210 175.832 176.094 -0.087 0.000 1.187 39 V CA -0.588 61.678 62.300 -0.056 0.000 0.999 39 V CB 1.687 33.493 31.823 -0.028 0.000 1.049 39 V HN 1.145 nan 8.190 nan 0.000 0.431 40 T N 0.832 115.287 114.554 -0.165 0.000 2.863 40 T HA 0.855 5.205 4.350 -0.000 0.000 0.285 40 T C -0.673 173.870 174.700 -0.262 0.000 1.009 40 T CA -0.516 61.490 62.100 -0.156 0.000 0.989 40 T CB 1.669 70.474 68.868 -0.104 0.000 1.004 40 T HN 0.782 nan 8.240 nan 0.000 0.455 41 I N 2.163 122.529 120.570 -0.340 0.000 2.545 41 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 41 I C -1.343 174.488 176.117 -0.478 0.000 1.040 41 I CA -1.261 59.877 61.300 -0.271 0.000 1.068 41 I CB 2.045 39.965 38.000 -0.133 0.000 1.251 41 I HN 0.675 nan 8.210 nan 0.000 0.424 42 Y N 5.588 125.912 120.300 0.040 0.000 2.326 42 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 42 Y C -0.332 175.590 175.900 0.037 0.000 0.962 42 Y CA -0.825 57.291 58.100 0.027 0.000 1.167 42 Y CB 1.773 40.246 38.460 0.021 0.000 1.148 42 Y HN 0.360 nan 8.280 nan 0.000 0.463 43 L N 4.909 126.235 121.223 0.171 0.000 2.360 43 L HA 0.353 4.693 4.340 -0.000 0.000 0.276 43 L C 0.651 177.593 176.870 0.120 0.000 1.121 43 L CA 0.007 54.922 54.840 0.125 0.000 0.845 43 L CB 0.406 42.558 42.059 0.155 0.000 1.143 43 L HN 0.790 nan 8.230 nan 0.000 0.452 44 T N 2.634 117.255 114.554 0.112 0.000 2.748 44 T HA 0.250 4.600 4.350 -0.000 0.000 0.304 44 T C -1.765 172.982 174.700 0.078 0.000 1.041 44 T CA -0.945 61.213 62.100 0.096 0.000 1.033 44 T CB 0.288 69.220 68.868 0.106 0.000 0.995 44 T HN 0.539 nan 8.240 nan 0.000 0.536 45 P HA -0.071 nan 4.420 nan 0.000 0.215 45 P C 1.144 178.474 177.300 0.051 0.000 1.157 45 P CA 1.471 64.597 63.100 0.043 0.000 0.863 45 P CB -0.278 31.439 31.700 0.028 0.000 0.787 46 D N -1.686 118.756 120.400 0.070 0.000 2.311 46 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 46 D C 1.497 177.840 176.300 0.073 0.000 0.972 46 D CA 1.194 55.243 54.000 0.083 0.000 0.887 46 D CB -1.130 39.752 40.800 0.136 0.000 0.915 46 D HN 0.227 nan 8.370 nan 0.000 0.497 47 G N 0.269 109.112 108.800 0.072 0.000 2.189 47 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.267 47 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.267 47 G C 0.911 175.811 174.900 0.001 0.000 0.975 47 G CA 0.624 45.747 45.100 0.039 0.000 0.644 47 G HN 0.491 nan 8.290 nan 0.000 0.537 48 K N -0.110 120.288 120.400 -0.002 0.000 2.373 48 K HA 0.305 4.624 4.320 -0.000 0.000 0.202 48 K C 0.157 176.457 176.600 -0.500 0.000 1.025 48 K CA 0.116 56.281 56.287 -0.203 0.000 1.115 48 K CB 0.478 32.843 32.500 -0.224 0.000 0.858 48 K HN 0.648 nan 8.250 nan 0.000 0.525 49 H N -0.769 118.295 119.070 -0.009 0.000 3.016 49 H HA 0.590 5.146 4.556 -0.000 0.000 0.362 49 H C -1.281 174.042 175.328 -0.008 0.000 1.233 49 H CA -0.922 55.120 56.048 -0.010 0.000 1.124 49 H CB 2.027 31.789 29.762 -0.000 0.000 1.850 49 H HN 0.071 nan 8.280 nan 0.000 0.549 50 A N 1.641 124.523 122.820 0.104 0.000 2.515 50 A HA 0.712 5.031 4.320 -0.000 0.000 0.298 50 A C -1.321 176.303 177.584 0.067 0.000 1.059 50 A CA -0.605 51.465 52.037 0.054 0.000 0.698 50 A CB 1.045 20.018 19.000 -0.045 0.000 1.289 50 A HN 0.587 nan 8.150 nan 0.000 0.404 51 I N 1.400 122.029 120.570 0.098 0.000 2.389 51 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 51 I C 0.317 176.497 176.117 0.105 0.000 0.999 51 I CA -0.472 60.892 61.300 0.106 0.000 1.129 51 I CB 2.100 40.184 38.000 0.139 0.000 1.288 51 I HN 0.533 nan 8.210 nan 0.000 0.444 52 S N 4.579 120.304 115.700 0.041 0.000 2.422 52 S HA 0.854 5.324 4.470 -0.000 0.000 0.298 52 S C -0.033 174.567 174.600 -0.001 0.000 1.118 52 S CA 0.026 58.219 58.200 -0.011 0.000 1.083 52 S CB 0.502 63.669 63.200 -0.055 0.000 0.971 52 S HN 0.974 nan 8.310 nan 0.000 0.478 53 G N 3.612 112.389 108.800 -0.039 0.000 2.356 53 G HA2 0.334 4.293 3.960 -0.000 0.000 0.281 53 G HA3 0.334 4.293 3.960 -0.000 0.000 0.281 53 G C -2.300 172.449 174.900 -0.251 0.000 1.246 53 G CA -0.654 44.392 45.100 -0.091 0.000 0.889 53 G HN 0.547 nan 8.290 nan 0.000 0.486 54 Y N 0.076 120.500 120.300 0.207 0.000 2.364 54 Y HA 0.722 5.272 4.550 -0.000 0.000 0.340 54 Y C 0.574 176.554 175.900 0.133 0.000 0.975 54 Y CA -0.673 57.524 58.100 0.162 0.000 1.089 54 Y CB 2.203 40.724 38.460 0.103 0.000 1.192 54 Y HN 0.577 nan 8.280 nan 0.000 0.454 55 M N 4.057 123.727 119.600 0.116 0.000 2.238 55 M HA 0.495 4.975 4.480 -0.000 0.000 0.350 55 M C -1.987 174.269 176.300 -0.074 0.000 1.138 55 M CA -0.377 54.916 55.300 -0.013 0.000 1.040 55 M CB 0.753 33.200 32.600 -0.254 0.000 1.639 55 M HN 0.705 nan 8.290 nan 0.000 0.451 56 Y N 3.116 123.422 120.300 0.011 0.000 2.509 56 Y HA 0.452 5.001 4.550 -0.000 0.000 0.341 56 Y C 0.174 176.072 175.900 -0.004 0.000 1.038 56 Y CA -0.734 57.376 58.100 0.017 0.000 1.089 56 Y CB 1.324 39.795 38.460 0.019 0.000 1.241 56 Y HN 0.762 nan 8.280 nan 0.000 0.468 57 N N -0.362 118.425 118.700 0.145 0.000 2.604 57 N HA 0.199 4.938 4.740 -0.000 0.000 0.297 57 N C 0.248 175.807 175.510 0.082 0.000 1.266 57 N CA -0.589 52.510 53.050 0.081 0.000 0.961 57 N CB 0.388 38.902 38.487 0.045 0.000 1.166 57 N HN 0.672 nan 8.380 nan 0.000 0.601 58 E N -0.316 119.913 120.200 0.048 0.000 2.153 58 E HA -0.096 4.253 4.350 -0.000 0.000 0.194 58 E C 0.812 177.435 176.600 0.039 0.000 0.988 58 E CA 1.008 57.430 56.400 0.036 0.000 0.811 58 E CB -0.088 29.626 29.700 0.023 0.000 0.746 58 E HN 0.532 nan 8.360 nan 0.000 0.466 59 K N -0.418 120.007 120.400 0.043 0.000 2.525 59 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 59 K C 1.001 177.636 176.600 0.058 0.000 1.029 59 K CA 0.498 56.809 56.287 0.040 0.000 1.029 59 K CB 0.418 32.937 32.500 0.031 0.000 0.814 59 K HN 0.253 nan 8.250 nan 0.000 0.503 60 G N 2.178 111.033 108.800 0.091 0.000 2.141 60 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.242 60 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.242 60 G C -0.232 174.789 174.900 0.202 0.000 0.982 60 G CA -0.001 45.185 45.100 0.144 0.000 0.662 60 G HN 0.440 nan 8.290 nan 0.000 0.527 61 E N 0.521 120.796 120.200 0.124 0.000 2.316 61 E HA 0.257 4.606 4.350 -0.000 0.000 0.275 61 E C 0.052 176.619 176.600 -0.055 0.000 1.029 61 E CA -0.708 55.722 56.400 0.050 0.000 0.871 61 E CB 0.264 29.972 29.700 0.013 0.000 1.022 61 E HN 0.159 nan 8.360 nan 0.000 0.418 62 N N 5.603 124.177 118.700 -0.209 0.000 2.508 62 N HA 0.018 4.758 4.740 -0.000 0.000 0.253 62 N C 0.874 176.227 175.510 -0.262 0.000 1.145 62 N CA 0.124 52.818 53.050 -0.593 0.000 0.973 62 N CB 0.237 38.413 38.487 -0.519 0.000 1.305 62 N HN 0.628 nan 8.380 nan 0.000 0.506 63 L N 1.449 122.555 121.223 -0.196 0.000 2.131 63 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 63 L C 2.085 178.930 176.870 -0.042 0.000 1.092 63 L CA 0.797 55.591 54.840 -0.077 0.000 0.759 63 L CB -0.300 41.743 42.059 -0.028 0.000 0.903 63 L HN 0.409 nan 8.230 nan 0.000 0.435 64 S N 0.015 115.713 115.700 -0.003 0.000 2.356 64 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 64 S C 1.728 176.353 174.600 0.041 0.000 1.032 64 S CA 1.379 59.619 58.200 0.068 0.000 1.005 64 S CB -0.301 62.995 63.200 0.161 0.000 0.867 64 S HN 0.440 nan 8.310 nan 0.000 0.449 65 N N 1.155 119.893 118.700 0.063 0.000 2.120 65 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 65 N C 1.784 177.297 175.510 0.004 0.000 1.024 65 N CA 1.439 54.525 53.050 0.060 0.000 0.852 65 N CB -0.895 37.606 38.487 0.023 0.000 1.003 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 T N 1.082 115.615 114.554 -0.034 0.000 2.746 66 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 66 T C 1.892 176.543 174.700 -0.081 0.000 1.039 66 T CA 0.665 62.736 62.100 -0.048 0.000 1.142 66 T CB -0.304 68.533 68.868 -0.052 0.000 0.866 66 T HN 0.103 nan 8.240 nan 0.000 0.444 67 L N 0.830 121.978 121.223 -0.124 0.000 2.027 67 L HA 0.117 4.457 4.340 -0.000 0.000 0.206 67 L C 2.146 178.887 176.870 -0.216 0.000 1.074 67 L CA 1.441 56.152 54.840 -0.215 0.000 0.745 67 L CB -0.535 41.301 42.059 -0.371 0.000 0.898 67 L HN 0.247 nan 8.230 nan 0.000 0.433 68 I N -0.457 120.008 120.570 -0.174 0.000 2.163 68 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 68 I C 2.390 178.355 176.117 -0.253 0.000 1.085 68 I CA 1.576 62.749 61.300 -0.212 0.000 1.347 68 I CB -0.343 37.602 38.000 -0.090 0.000 1.044 68 I HN 0.360 nan 8.210 nan 0.000 0.408 69 E N 0.704 120.865 120.200 -0.065 0.000 2.051 69 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 69 E C 2.182 178.757 176.600 -0.042 0.000 0.991 69 E CA 1.438 57.865 56.400 0.046 0.000 0.799 69 E CB -0.104 29.639 29.700 0.071 0.000 0.748 69 E HN 0.355 nan 8.360 nan 0.000 0.449 70 K N 0.588 120.940 120.400 -0.081 0.000 2.057 70 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 70 K C 1.793 178.326 176.600 -0.111 0.000 1.050 70 K CA 1.262 57.498 56.287 -0.085 0.000 0.935 70 K CB 0.230 32.677 32.500 -0.089 0.000 0.715 70 K HN -0.044 nan 8.250 nan 0.000 0.439 71 E N 0.183 120.285 120.200 -0.163 0.000 2.190 71 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 71 E C 2.000 178.484 176.600 -0.193 0.000 0.978 71 E CA 0.761 57.061 56.400 -0.167 0.000 0.839 71 E CB 0.250 29.835 29.700 -0.192 0.000 0.787 71 E HN 0.442 nan 8.360 nan 0.000 0.473 72 I N -1.154 119.226 120.570 -0.317 0.000 2.947 72 I HA -0.062 4.108 4.170 -0.000 0.000 0.263 72 I C 1.817 177.744 176.117 -0.316 0.000 1.130 72 I CA 0.418 61.468 61.300 -0.418 0.000 1.448 72 I CB -0.024 37.528 38.000 -0.747 0.000 1.222 72 I HN -0.005 nan 8.210 nan 0.000 0.453 73 Y N 0.606 120.885 120.300 -0.036 0.000 2.389 73 Y HA 0.226 4.776 4.550 -0.000 0.000 0.292 73 Y C 2.701 178.575 175.900 -0.044 0.000 1.117 73 Y CA 0.390 58.468 58.100 -0.037 0.000 1.195 73 Y CB -0.280 38.157 38.460 -0.038 0.000 1.076 73 Y HN 0.017 nan 8.280 nan 0.000 0.548 74 A N 1.202 124.067 122.820 0.074 0.000 1.883 74 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 74 A C -0.347 177.241 177.584 0.006 0.000 1.186 74 A CA 1.644 53.691 52.037 0.017 0.000 0.624 74 A CB -1.794 17.196 19.000 -0.017 0.000 0.822 74 A HN 0.245 nan 8.150 nan 0.000 0.444 75 P HA -0.249 nan 4.420 nan 0.000 0.214 75 P C 1.815 179.122 177.300 0.013 0.000 1.172 75 P CA 2.412 65.512 63.100 -0.000 0.000 0.925 75 P CB -0.202 31.492 31.700 -0.011 0.000 0.793 76 A N -0.760 122.073 122.820 0.022 0.000 1.972 76 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 76 A C 2.459 180.058 177.584 0.026 0.000 1.169 76 A CA 2.076 54.127 52.037 0.023 0.000 0.635 76 A CB -1.828 17.190 19.000 0.031 0.000 0.810 76 A HN 0.309 nan 8.150 nan 0.000 0.446 77 G N -0.389 108.428 108.800 0.027 0.000 2.421 77 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 77 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 77 G C 1.758 176.683 174.900 0.042 0.000 1.171 77 G CA 0.814 45.925 45.100 0.019 0.000 0.775 77 G HN 0.560 nan 8.290 nan 0.000 0.543 78 R N 0.152 120.667 120.500 0.025 0.000 2.081 78 R HA -0.062 4.277 4.340 -0.000 0.000 0.235 78 R C 2.444 178.806 176.300 0.102 0.000 1.131 78 R CA 1.385 57.520 56.100 0.058 0.000 0.960 78 R CB -0.264 30.052 30.300 0.027 0.000 0.856 78 R HN 0.388 nan 8.270 nan 0.000 0.436 79 E N 0.925 121.159 120.200 0.057 0.000 2.051 79 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 79 E C 1.926 178.545 176.600 0.031 0.000 0.991 79 E CA 1.462 57.885 56.400 0.038 0.000 0.799 79 E CB -0.014 29.695 29.700 0.015 0.000 0.748 79 E HN 0.069 nan 8.360 nan 0.000 0.449 80 M N -0.608 119.010 119.600 0.031 0.000 2.117 80 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 80 M C 2.253 178.547 176.300 -0.010 0.000 1.065 80 M CA 1.184 56.477 55.300 -0.013 0.000 1.114 80 M CB -1.382 31.198 32.600 -0.032 0.000 1.361 80 M HN 0.408 nan 8.290 nan 0.000 0.408 81 W N 1.322 122.534 121.300 -0.146 0.000 2.338 81 W HA -0.300 4.359 4.660 -0.001 0.000 0.304 81 W C 2.179 178.584 176.519 -0.190 0.000 1.212 81 W CA 1.877 59.115 57.345 -0.178 0.000 1.264 81 W CB -0.252 29.166 29.460 -0.070 0.000 1.142 81 W HN 0.311 nan 8.180 nan 0.000 0.512 82 Q N 0.732 120.565 119.800 0.056 0.000 2.119 82 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 82 Q C 2.256 178.192 176.000 -0.107 0.000 0.972 82 Q CA 1.750 57.541 55.803 -0.021 0.000 0.847 82 Q CB -0.548 28.218 28.738 0.045 0.000 0.903 82 Q HN 0.184 nan 8.270 nan 0.000 0.433 83 R N -0.951 119.483 120.500 -0.111 0.000 2.120 83 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 83 R C 2.287 178.474 176.300 -0.188 0.000 1.123 83 R CA 1.617 57.648 56.100 -0.115 0.000 0.975 83 R CB -0.154 30.096 30.300 -0.084 0.000 0.866 83 R HN 0.381 nan 8.270 nan 0.000 0.446 84 M N -0.061 119.310 119.600 -0.382 0.000 2.123 84 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 84 M C 2.261 178.281 176.300 -0.468 0.000 1.069 84 M CA 1.213 56.142 55.300 -0.618 0.000 1.133 84 M CB -0.232 31.565 32.600 -1.337 0.000 1.356 84 M HN 0.028 nan 8.290 nan 0.000 0.415 85 E N 1.141 121.036 120.200 -0.508 0.000 2.118 85 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 85 E C 1.542 178.288 176.600 0.244 0.000 0.992 85 E CA 1.595 57.970 56.400 -0.042 0.000 0.804 85 E CB -0.083 29.553 29.700 -0.106 0.000 0.741 85 E HN 0.602 nan 8.360 nan 0.000 0.458 86 Q N 0.058 119.880 119.800 0.037 0.000 2.444 86 Q HA 0.080 4.420 4.340 -0.000 0.000 0.206 86 Q C 0.478 176.417 176.000 -0.103 0.000 0.948 86 Q CA -0.120 55.676 55.803 -0.011 0.000 0.946 86 Q CB 0.511 29.219 28.738 -0.049 0.000 1.027 86 Q HN 0.005 nan 8.270 nan 0.000 0.513 87 S N 0.200 115.887 115.700 -0.021 0.000 2.645 87 S HA 0.158 4.628 4.470 -0.000 0.000 0.266 87 S C -0.120 174.350 174.600 -0.217 0.000 1.258 87 S CA -0.610 57.525 58.200 -0.109 0.000 0.990 87 S CB 0.460 63.665 63.200 0.009 0.000 0.967 87 S HN 0.257 nan 8.310 nan 0.000 0.556 88 H N 2.354 121.371 119.070 -0.089 0.000 3.045 88 H HA 0.092 4.648 4.556 -0.000 0.000 0.254 88 H C -0.220 175.007 175.328 -0.169 0.000 1.747 88 H CA -0.177 55.738 56.048 -0.220 0.000 1.444 88 H CB -0.543 29.127 29.762 -0.154 0.000 1.778 88 H HN 0.523 nan 8.280 nan 0.000 0.544 89 W N 2.335 123.635 121.300 -0.000 0.000 2.359 89 W HA 0.496 5.156 4.660 -0.001 0.000 0.344 89 W C -1.062 175.430 176.519 -0.045 0.000 1.170 89 W CA -1.106 56.210 57.345 -0.048 0.000 1.296 89 W CB 0.688 30.132 29.460 -0.027 0.000 1.197 89 W HN 0.064 nan 8.180 nan 0.000 0.618 90 L N 3.229 124.589 121.223 0.229 0.000 2.289 90 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 90 L C -0.029 177.054 176.870 0.355 0.000 1.049 90 L CA -1.178 53.759 54.840 0.162 0.000 0.804 90 L CB 1.246 43.320 42.059 0.024 0.000 1.195 90 L HN 0.280 nan 8.230 nan 0.000 0.428 91 L N 3.229 124.659 121.223 0.346 0.000 2.349 91 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 91 L C -0.468 176.549 176.870 0.245 0.000 1.115 91 L CA 0.450 55.501 54.840 0.352 0.000 0.820 91 L CB 0.871 43.137 42.059 0.345 0.000 1.135 91 L HN 0.488 nan 8.230 nan 0.000 0.445 92 D N 4.140 124.658 120.400 0.196 0.000 2.389 92 D HA 0.630 5.269 4.640 -0.000 0.000 0.256 92 D C -0.160 176.198 176.300 0.098 0.000 1.239 92 D CA 0.807 54.919 54.000 0.188 0.000 0.925 92 D CB 0.752 41.700 40.800 0.246 0.000 1.145 92 D HN 0.939 nan 8.370 nan 0.000 0.542 93 G N 2.550 111.404 108.800 0.090 0.000 2.373 93 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.634 93 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.634 93 G C -1.071 173.862 174.900 0.056 0.000 1.267 93 G CA -1.096 44.034 45.100 0.051 0.000 1.008 93 G HN 0.307 nan 8.290 nan 0.000 0.497 94 K N 0.838 121.262 120.400 0.039 0.000 2.368 94 K HA 0.171 4.491 4.320 -0.000 0.000 0.282 94 K C 1.675 178.304 176.600 0.047 0.000 1.035 94 K CA 0.188 56.501 56.287 0.043 0.000 0.973 94 K CB 1.386 33.905 32.500 0.032 0.000 0.957 94 K HN 0.818 nan 8.250 nan 0.000 0.474 95 K N 1.368 121.807 120.400 0.065 0.000 2.442 95 K HA -0.127 4.193 4.320 -0.000 0.000 0.198 95 K C 0.469 177.104 176.600 0.058 0.000 1.042 95 K CA 1.511 57.846 56.287 0.080 0.000 0.958 95 K CB 0.133 32.695 32.500 0.103 0.000 0.766 95 K HN 0.521 nan 8.250 nan 0.000 0.474 96 D N 1.033 121.460 120.400 0.045 0.000 2.349 96 D HA 0.040 4.680 4.640 -0.000 0.000 0.214 96 D C 0.199 176.518 176.300 0.031 0.000 1.063 96 D CA -0.172 53.851 54.000 0.039 0.000 0.847 96 D CB 0.088 40.909 40.800 0.036 0.000 0.933 96 D HN 0.237 nan 8.370 nan 0.000 0.513 97 A N 3.263 126.098 122.820 0.025 0.000 2.573 97 A HA 0.088 4.408 4.320 -0.000 0.000 0.250 97 A C -0.776 176.820 177.584 0.021 0.000 1.049 97 A CA -0.683 51.366 52.037 0.020 0.000 0.767 97 A CB 0.318 19.323 19.000 0.009 0.000 0.965 97 A HN 0.087 nan 8.150 nan 0.000 0.514 98 P HA -0.086 nan 4.420 nan 0.000 0.216 98 P C 0.348 177.672 177.300 0.041 0.000 1.150 98 P CA 1.051 64.172 63.100 0.036 0.000 0.837 98 P CB -0.088 31.633 31.700 0.035 0.000 0.786 99 V N 2.190 122.121 119.914 0.029 0.000 2.385 99 V HA 0.189 4.309 4.120 -0.000 0.000 0.269 99 V C 0.722 176.828 176.094 0.021 0.000 1.043 99 V CA -0.366 61.952 62.300 0.030 0.000 0.906 99 V CB 0.777 32.595 31.823 -0.007 0.000 0.995 99 V HN -0.076 nan 8.190 nan 0.000 0.467 100 I N 5.528 126.149 120.570 0.085 0.000 2.354 100 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 100 I C -0.582 175.592 176.117 0.095 0.000 0.989 100 I CA -0.581 60.719 61.300 0.000 0.000 1.188 100 I CB 1.873 39.879 38.000 0.009 0.000 1.342 100 I HN 0.277 nan 8.210 nan 0.000 0.457 101 V N 6.854 126.701 119.914 -0.112 0.000 2.531 101 V HA 0.358 4.477 4.120 -0.000 0.000 0.301 101 V C -0.869 175.108 176.094 -0.195 0.000 1.034 101 V CA -0.731 61.593 62.300 0.039 0.000 0.865 101 V CB 1.619 33.502 31.823 0.101 0.000 0.995 101 V HN 0.404 nan 8.190 nan 0.000 0.424 102 Y N 3.059 123.376 120.300 0.029 0.000 2.334 102 Y HA 0.705 5.255 4.550 -0.000 0.000 0.328 102 Y C 0.153 176.102 175.900 0.081 0.000 1.130 102 Y CA -0.567 57.478 58.100 -0.093 0.000 1.163 102 Y CB 1.934 40.253 38.460 -0.235 0.000 1.207 102 Y HN 0.365 nan 8.280 nan 0.000 0.471 103 V N 4.020 124.013 119.914 0.132 0.000 2.668 103 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 103 V C -1.121 175.010 176.094 0.063 0.000 1.071 103 V CA -1.255 61.168 62.300 0.204 0.000 0.894 103 V CB 1.473 33.490 31.823 0.322 0.000 1.008 103 V HN 0.469 nan 8.190 nan 0.000 0.425 104 F N 3.464 123.553 119.950 0.232 0.000 2.404 104 F HA 0.762 5.289 4.527 -0.000 0.000 0.358 104 F C 0.657 176.552 175.800 0.159 0.000 1.120 104 F CA -0.071 58.029 58.000 0.166 0.000 1.144 104 F CB 1.446 40.550 39.000 0.174 0.000 1.133 104 F HN 0.605 nan 8.300 nan 0.000 0.495 105 A N 3.108 126.068 122.820 0.233 0.000 2.413 105 A HA 0.593 4.912 4.320 -0.000 0.000 0.307 105 A C -1.409 176.276 177.584 0.168 0.000 1.087 105 A CA -0.667 51.525 52.037 0.259 0.000 0.750 105 A CB 1.583 20.828 19.000 0.409 0.000 1.296 105 A HN 0.601 nan 8.150 nan 0.000 0.423 106 D N 0.824 121.373 120.400 0.248 0.000 2.340 106 D HA 0.471 5.111 4.640 -0.000 0.000 0.240 106 D C -2.014 174.440 176.300 0.256 0.000 1.001 106 D CA -1.658 52.460 54.000 0.197 0.000 0.888 106 D CB 2.485 43.409 40.800 0.206 0.000 1.310 106 D HN 0.078 nan 8.370 nan 0.000 0.474 107 P HA -0.002 nan 4.420 nan 0.000 0.217 107 P C -0.043 177.160 177.300 -0.162 0.000 1.150 107 P CA 0.963 64.001 63.100 -0.103 0.000 0.832 107 P CB 0.063 31.433 31.700 -0.550 0.000 0.787 108 F N -0.682 119.406 119.950 0.230 0.000 2.395 108 F HA 0.334 4.861 4.527 -0.001 0.000 0.347 108 F C 0.257 176.140 175.800 0.139 0.000 1.157 108 F CA -0.598 57.507 58.000 0.174 0.000 1.272 108 F CB 0.197 39.267 39.000 0.117 0.000 1.607 108 F HN -0.104 nan 8.300 nan 0.000 0.571 109 C N 4.643 124.083 119.300 0.232 0.000 3.027 109 C HA 0.345 4.805 4.460 -0.000 0.000 0.350 109 C C -1.606 173.478 174.990 0.156 0.000 1.042 109 C CA -1.596 57.535 59.018 0.188 0.000 1.350 109 C CB 0.365 28.245 27.740 0.234 0.000 1.809 109 C HN 0.440 nan 8.230 nan 0.000 0.513 110 P HA -0.137 nan 4.420 nan 0.000 0.216 110 P C 1.124 178.574 177.300 0.250 0.000 1.153 110 P CA 1.722 64.872 63.100 0.084 0.000 0.858 110 P CB -0.014 31.664 31.700 -0.037 0.000 0.789 111 Y N -1.893 118.487 120.300 0.134 0.000 2.421 111 Y HA -0.193 4.357 4.550 -0.001 0.000 0.292 111 Y C 2.474 178.507 175.900 0.222 0.000 1.136 111 Y CA -0.178 58.015 58.100 0.155 0.000 1.255 111 Y CB -0.577 37.955 38.460 0.120 0.000 0.991 111 Y HN 0.028 nan 8.280 nan 0.000 0.552 112 C N 0.163 119.698 119.300 0.391 0.000 2.446 112 C HA -0.157 4.302 4.460 -0.000 0.000 0.277 112 C C 2.393 177.620 174.990 0.395 0.000 1.275 112 C CA 1.152 60.418 59.018 0.414 0.000 1.727 112 C CB -0.773 27.209 27.740 0.404 0.000 2.010 112 C HN 0.552 nan 8.230 nan 0.000 0.486 113 E N 0.232 120.589 120.200 0.261 0.000 2.106 113 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 113 E C 2.271 179.052 176.600 0.301 0.000 0.984 113 E CA 1.019 57.522 56.400 0.172 0.000 0.806 113 E CB -0.168 29.540 29.700 0.014 0.000 0.750 113 E HN 0.664 nan 8.360 nan 0.000 0.458 114 Q N -0.377 119.605 119.800 0.304 0.000 2.079 114 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 114 Q C 1.954 178.122 176.000 0.280 0.000 0.974 114 Q CA 1.023 56.988 55.803 0.271 0.000 0.840 114 Q CB -0.135 28.756 28.738 0.256 0.000 0.898 114 Q HN 0.269 nan 8.270 nan 0.000 0.430 115 F N -0.061 119.995 119.950 0.176 0.000 2.186 115 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 115 F C 1.837 177.732 175.800 0.158 0.000 1.090 115 F CA 1.135 59.212 58.000 0.127 0.000 1.307 115 F CB -0.440 38.636 39.000 0.128 0.000 1.019 115 F HN 0.171 nan 8.300 nan 0.000 0.489 116 W N 1.478 122.746 121.300 -0.053 0.000 2.338 116 W HA -0.272 4.387 4.660 -0.001 0.000 0.304 116 W C 2.531 178.952 176.519 -0.164 0.000 1.212 116 W CA 2.263 59.512 57.345 -0.160 0.000 1.264 116 W CB -0.665 28.757 29.460 -0.064 0.000 1.142 116 W HN 0.201 nan 8.180 nan 0.000 0.512 117 Q N 0.572 120.421 119.800 0.081 0.000 2.079 117 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 117 Q C 2.215 178.086 176.000 -0.215 0.000 0.974 117 Q CA 2.444 58.183 55.803 -0.105 0.000 0.840 117 Q CB -0.754 28.081 28.738 0.163 0.000 0.898 117 Q HN 0.524 nan 8.270 nan 0.000 0.430 118 Q N -0.740 118.987 119.800 -0.121 0.000 2.135 118 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 118 Q C 1.872 177.834 176.000 -0.063 0.000 0.981 118 Q CA 1.423 57.193 55.803 -0.054 0.000 0.856 118 Q CB -0.253 28.505 28.738 0.033 0.000 0.902 118 Q HN 0.511 nan 8.270 nan 0.000 0.425 119 A N 0.657 123.284 122.820 -0.321 0.000 2.119 119 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 119 A C 1.751 179.237 177.584 -0.162 0.000 1.152 119 A CA 0.324 52.222 52.037 -0.233 0.000 0.708 119 A CB -0.100 18.566 19.000 -0.556 0.000 0.805 119 A HN 0.100 nan 8.150 nan 0.000 0.460 120 R N 0.229 120.505 120.500 -0.373 0.000 2.134 120 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 120 R C -0.544 175.617 176.300 -0.231 0.000 1.143 120 R CA 2.099 57.971 56.100 -0.379 0.000 0.957 120 R CB -2.414 27.620 30.300 -0.442 0.000 0.867 120 R HN 0.377 nan 8.270 nan 0.000 0.441 121 P HA -0.179 nan 4.420 nan 0.000 0.216 121 P C 1.295 178.384 177.300 -0.352 0.000 1.153 121 P CA 1.207 64.073 63.100 -0.390 0.000 0.858 121 P CB -0.232 31.060 31.700 -0.680 0.000 0.789 122 W N -1.338 119.871 121.300 -0.153 0.000 2.494 122 W HA 0.014 4.674 4.660 -0.000 0.000 0.286 122 W C 1.975 178.420 176.519 -0.124 0.000 1.218 122 W CA 0.513 57.784 57.345 -0.124 0.000 1.313 122 W CB -0.950 28.437 29.460 -0.122 0.000 1.105 122 W HN -0.217 nan 8.180 nan 0.000 0.561 123 V N 0.664 120.620 119.914 0.070 0.000 2.379 123 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 123 V C 1.464 177.538 176.094 -0.033 0.000 1.044 123 V CA 1.868 64.160 62.300 -0.014 0.000 1.036 123 V CB -0.772 30.991 31.823 -0.100 0.000 0.664 123 V HN -0.068 nan 8.190 nan 0.000 0.453 124 D N 0.175 120.531 120.400 -0.073 0.000 2.363 124 D HA -0.028 4.612 4.640 -0.000 0.000 0.226 124 D C 1.956 178.223 176.300 -0.055 0.000 1.020 124 D CA 1.189 55.148 54.000 -0.068 0.000 0.892 124 D CB 0.146 40.888 40.800 -0.097 0.000 0.900 124 D HN 0.627 nan 8.370 nan 0.000 0.531 125 S N -1.675 113.996 115.700 -0.048 0.000 2.559 125 S HA 0.352 4.822 4.470 -0.000 0.000 0.226 125 S C 1.652 176.248 174.600 -0.007 0.000 1.000 125 S CA 0.344 58.519 58.200 -0.042 0.000 0.948 125 S CB 0.750 63.905 63.200 -0.075 0.000 0.870 125 S HN 0.180 nan 8.310 nan 0.000 0.497 126 G N 1.978 110.783 108.800 0.008 0.000 2.162 126 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 126 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 126 G C 0.778 175.701 174.900 0.038 0.000 0.976 126 G CA 0.653 45.766 45.100 0.021 0.000 0.655 126 G HN 0.560 nan 8.290 nan 0.000 0.533 127 K N -0.910 119.529 120.400 0.065 0.000 2.167 127 K HA 0.338 4.658 4.320 -0.000 0.000 0.203 127 K C 0.812 177.458 176.600 0.077 0.000 1.052 127 K CA 1.249 57.593 56.287 0.096 0.000 0.956 127 K CB 0.486 33.098 32.500 0.187 0.000 0.735 127 K HN 0.326 nan 8.250 nan 0.000 0.451 128 V N 1.805 121.763 119.914 0.073 0.000 2.789 128 V HA 0.166 4.286 4.120 -0.000 0.000 0.311 128 V C -1.154 174.933 176.094 -0.010 0.000 1.073 128 V CA -1.040 61.269 62.300 0.015 0.000 0.921 128 V CB 1.806 33.621 31.823 -0.014 0.000 1.009 128 V HN 0.203 nan 8.190 nan 0.000 0.426 129 Q N 3.954 123.725 119.800 -0.048 0.000 2.321 129 Q HA 0.774 5.114 4.340 -0.000 0.000 0.270 129 Q C -1.709 174.215 176.000 -0.128 0.000 1.032 129 Q CA -0.746 55.016 55.803 -0.068 0.000 0.784 129 Q CB 2.299 30.991 28.738 -0.076 0.000 1.264 129 Q HN 0.624 nan 8.270 nan 0.000 0.448 130 L N 2.924 124.101 121.223 -0.077 0.000 2.307 130 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 130 L C 0.018 176.818 176.870 -0.117 0.000 1.051 130 L CA -0.725 54.071 54.840 -0.072 0.000 0.804 130 L CB 1.158 43.249 42.059 0.052 0.000 1.197 130 L HN 0.610 nan 8.230 nan 0.000 0.431 131 R N 1.884 122.202 120.500 -0.303 0.000 2.310 131 R HA 0.335 4.675 4.340 -0.000 0.000 0.316 131 R C -0.895 175.352 176.300 -0.088 0.000 1.004 131 R CA -0.509 55.393 56.100 -0.331 0.000 0.900 131 R CB 1.519 31.081 30.300 -1.230 0.000 1.152 131 R HN 0.506 nan 8.270 nan 0.000 0.513 132 T N 4.427 119.021 114.554 0.066 0.000 2.780 132 T HA 0.287 4.637 4.350 -0.000 0.000 0.294 132 T C 0.240 174.884 174.700 -0.093 0.000 0.949 132 T CA -0.298 61.788 62.100 -0.023 0.000 1.074 132 T CB 0.682 69.477 68.868 -0.122 0.000 0.910 132 T HN 0.280 nan 8.240 nan 0.000 0.501 133 L N 4.764 125.870 121.223 -0.195 0.000 2.283 133 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 133 L C 0.055 176.829 176.870 -0.160 0.000 1.033 133 L CA -0.620 54.092 54.840 -0.214 0.000 0.848 133 L CB 0.494 42.242 42.059 -0.519 0.000 1.226 133 L HN 0.423 nan 8.230 nan 0.000 0.429 134 L N 4.194 125.295 121.223 -0.204 0.000 2.439 134 L HA 0.423 4.763 4.340 -0.000 0.000 0.269 134 L C 0.145 176.992 176.870 -0.038 0.000 1.179 134 L CA -0.280 54.429 54.840 -0.219 0.000 0.828 134 L CB 1.030 42.879 42.059 -0.351 0.000 1.106 134 L HN 0.394 nan 8.230 nan 0.000 0.467 135 V N -1.013 118.906 119.914 0.009 0.000 3.114 135 V HA 0.877 4.996 4.120 -0.000 0.000 0.308 135 V C -0.185 175.942 176.094 0.056 0.000 1.168 135 V CA -0.608 61.732 62.300 0.068 0.000 1.015 135 V CB 1.821 33.727 31.823 0.138 0.000 1.050 135 V HN 0.755 nan 8.190 nan 0.000 0.433 136 G N 0.295 109.133 108.800 0.063 0.000 3.378 136 G HA2 0.591 4.550 3.960 -0.000 0.000 0.332 136 G HA3 0.591 4.550 3.960 -0.000 0.000 0.332 136 G C 0.018 174.967 174.900 0.082 0.000 1.490 136 G CA 0.208 45.357 45.100 0.081 0.000 1.068 136 G HN 1.824 nan 8.290 nan 0.000 0.492 137 V N -0.319 119.653 119.914 0.096 0.000 3.426 137 V HA 0.278 4.397 4.120 -0.000 0.000 0.271 137 V C 1.600 177.742 176.094 0.080 0.000 1.530 137 V CA 0.137 62.482 62.300 0.075 0.000 1.021 137 V CB -0.433 31.427 31.823 0.062 0.000 0.824 137 V HN 0.354 nan 8.190 nan 0.000 0.432 138 I N 0.454 121.093 120.570 0.116 0.000 2.277 138 I HA 0.215 4.385 4.170 -0.000 0.000 0.243 138 I C 1.120 177.281 176.117 0.074 0.000 1.094 138 I CA 1.270 62.635 61.300 0.109 0.000 1.393 138 I CB -0.640 37.456 38.000 0.160 0.000 1.078 138 I HN 0.323 nan 8.210 nan 0.000 0.417 139 K N -0.071 120.378 120.400 0.081 0.000 2.350 139 K HA 0.357 4.677 4.320 -0.000 0.000 0.241 139 K C -1.865 174.709 176.600 -0.044 0.000 0.994 139 K CA -1.975 54.284 56.287 -0.047 0.000 0.839 139 K CB 1.066 33.405 32.500 -0.267 0.000 1.244 139 K HN -0.321 nan 8.250 nan 0.000 0.443 140 P HA -0.183 nan 4.420 nan 0.000 0.216 140 P C 0.713 177.998 177.300 -0.026 0.000 1.150 140 P CA 1.398 64.467 63.100 -0.051 0.000 0.843 140 P CB 0.458 32.117 31.700 -0.069 0.000 0.787 141 E N -1.312 118.845 120.200 -0.071 0.000 2.479 141 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 141 E C 1.663 178.432 176.600 0.281 0.000 1.049 141 E CA 0.254 56.687 56.400 0.054 0.000 0.870 141 E CB -0.742 28.959 29.700 0.003 0.000 0.944 141 E HN -0.030 nan 8.360 nan 0.000 0.492 142 S N 1.380 117.255 115.700 0.293 0.000 2.365 142 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 142 S C -0.905 173.805 174.600 0.185 0.000 1.039 142 S CA 1.599 60.026 58.200 0.379 0.000 1.033 142 S CB -0.980 62.396 63.200 0.294 0.000 0.887 142 S HN 0.367 nan 8.310 nan 0.000 0.447 143 P HA -0.054 nan 4.420 nan 0.000 0.215 143 P C 1.492 178.822 177.300 0.050 0.000 1.157 143 P CA 1.550 64.689 63.100 0.064 0.000 0.868 143 P CB -0.123 31.606 31.700 0.048 0.000 0.788 144 A N -1.195 121.665 122.820 0.067 0.000 1.930 144 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 144 A C 2.224 179.836 177.584 0.046 0.000 1.175 144 A CA 2.275 54.343 52.037 0.051 0.000 0.627 144 A CB -1.846 17.190 19.000 0.060 0.000 0.815 144 A HN 0.151 nan 8.150 nan 0.000 0.443 145 T N 0.276 114.879 114.554 0.082 0.000 2.737 145 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 145 T C 2.249 176.899 174.700 -0.083 0.000 1.038 145 T CA 1.492 63.600 62.100 0.014 0.000 1.144 145 T CB -0.434 68.451 68.868 0.028 0.000 0.866 145 T HN 0.577 nan 8.240 nan 0.000 0.434 146 A N 1.481 124.260 122.820 -0.067 0.000 1.902 146 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 146 A C 2.628 180.159 177.584 -0.088 0.000 1.181 146 A CA 1.855 53.826 52.037 -0.110 0.000 0.623 146 A CB -1.077 17.874 19.000 -0.081 0.000 0.818 146 A HN 0.505 nan 8.150 nan 0.000 0.443 147 A N -0.159 122.632 122.820 -0.048 0.000 1.902 147 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 147 A C 2.502 180.062 177.584 -0.040 0.000 1.181 147 A CA 2.004 54.016 52.037 -0.042 0.000 0.623 147 A CB -1.008 17.980 19.000 -0.021 0.000 0.818 147 A HN 1.070 nan 8.150 nan 0.000 0.443 148 A N -0.081 122.721 122.820 -0.030 0.000 1.940 148 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 148 A C 2.105 179.672 177.584 -0.027 0.000 1.176 148 A CA 1.593 53.618 52.037 -0.020 0.000 0.631 148 A CB -0.600 18.397 19.000 -0.005 0.000 0.814 148 A HN 0.508 nan 8.150 nan 0.000 0.446 149 I N -0.463 120.077 120.570 -0.049 0.000 2.252 149 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 149 I C 2.211 178.309 176.117 -0.031 0.000 1.102 149 I CA 1.011 62.293 61.300 -0.030 0.000 1.385 149 I CB -0.248 37.729 38.000 -0.038 0.000 1.064 149 I HN 0.270 nan 8.210 nan 0.000 0.414 150 L N 0.326 121.511 121.223 -0.062 0.000 2.275 150 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 150 L C 2.609 179.443 176.870 -0.060 0.000 1.119 150 L CA 0.915 55.711 54.840 -0.074 0.000 0.790 150 L CB -0.567 41.435 42.059 -0.095 0.000 0.919 150 L HN 0.234 nan 8.230 nan 0.000 0.443 151 A N -0.331 122.462 122.820 -0.045 0.000 2.072 151 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 151 A C 1.515 179.084 177.584 -0.024 0.000 1.156 151 A CA 0.536 52.552 52.037 -0.036 0.000 0.701 151 A CB -0.327 18.656 19.000 -0.027 0.000 0.816 151 A HN 0.442 nan 8.150 nan 0.000 0.458 152 S N -0.142 115.549 115.700 -0.014 0.000 2.572 152 S HA 0.092 4.561 4.470 -0.000 0.000 0.267 152 S C 0.779 175.376 174.600 -0.005 0.000 1.361 152 S CA 0.253 58.452 58.200 -0.002 0.000 1.009 152 S CB 0.537 63.745 63.200 0.014 0.000 0.888 152 S HN 0.415 nan 8.310 nan 0.000 0.553 153 K N 0.160 120.561 120.400 0.001 0.000 2.103 153 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 153 K C 0.193 176.793 176.600 0.001 0.000 1.048 153 K CA 1.519 57.805 56.287 -0.002 0.000 0.930 153 K CB -0.153 32.349 32.500 0.002 0.000 0.716 153 K HN 0.652 nan 8.250 nan 0.000 0.444 154 D N -0.704 119.703 120.400 0.012 0.000 2.400 154 D HA 0.171 4.811 4.640 -0.000 0.000 0.272 154 D C -2.289 174.033 176.300 0.037 0.000 1.220 154 D CA -2.376 51.637 54.000 0.021 0.000 0.897 154 D CB 1.363 42.180 40.800 0.029 0.000 1.134 154 D HN -0.227 nan 8.370 nan 0.000 0.507 155 P HA -0.175 nan 4.420 nan 0.000 0.216 155 P C 1.206 178.567 177.300 0.102 0.000 1.157 155 P CA 1.734 64.856 63.100 0.038 0.000 0.880 155 P CB 0.356 32.049 31.700 -0.012 0.000 0.791 156 A N -0.297 122.581 122.820 0.098 0.000 1.883 156 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 156 A C 2.297 179.999 177.584 0.197 0.000 1.186 156 A CA 2.110 54.247 52.037 0.167 0.000 0.624 156 A CB -1.262 17.817 19.000 0.133 0.000 0.822 156 A HN 0.141 nan 8.150 nan 0.000 0.444 157 K N -1.064 119.414 120.400 0.129 0.000 2.057 157 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 157 K C 1.967 178.628 176.600 0.102 0.000 1.050 157 K CA 1.755 58.106 56.287 0.107 0.000 0.935 157 K CB -0.290 32.252 32.500 0.071 0.000 0.715 157 K HN 0.447 nan 8.250 nan 0.000 0.439 158 T N 0.496 115.116 114.554 0.111 0.000 2.788 158 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 158 T C 1.162 175.961 174.700 0.164 0.000 1.044 158 T CA 1.136 63.301 62.100 0.109 0.000 1.139 158 T CB -0.273 68.653 68.868 0.096 0.000 0.867 158 T HN 0.488 nan 8.240 nan 0.000 0.454 159 W N 1.591 122.894 121.300 0.005 0.000 2.388 159 W HA -0.130 4.529 4.660 -0.000 0.000 0.294 159 W C 1.926 178.439 176.519 -0.009 0.000 1.212 159 W CA 0.599 57.945 57.345 0.001 0.000 1.271 159 W CB -0.062 29.405 29.460 0.012 0.000 1.126 159 W HN 0.182 nan 8.180 nan 0.000 0.535 160 Q N 0.674 120.466 119.800 -0.013 0.000 2.084 160 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 160 Q C 2.145 177.949 176.000 -0.327 0.000 0.978 160 Q CA 1.912 57.633 55.803 -0.138 0.000 0.844 160 Q CB -0.829 27.979 28.738 0.117 0.000 0.898 160 Q HN 0.568 nan 8.270 nan 0.000 0.426 161 Q N -0.955 118.743 119.800 -0.171 0.000 2.119 161 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 161 Q C 1.869 177.688 176.000 -0.302 0.000 0.972 161 Q CA 1.199 56.889 55.803 -0.189 0.000 0.847 161 Q CB -0.242 28.453 28.738 -0.072 0.000 0.903 161 Q HN 0.359 nan 8.270 nan 0.000 0.433 162 Y N 1.812 121.868 120.300 -0.408 0.000 2.145 162 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 162 Y C 2.192 177.679 175.900 -0.688 0.000 1.145 162 Y CA 1.542 59.366 58.100 -0.461 0.000 1.148 162 Y CB 0.205 38.428 38.460 -0.396 0.000 0.981 162 Y HN 0.025 nan 8.280 nan 0.000 0.507 163 E N 0.100 119.738 120.200 -0.937 0.000 2.051 163 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 163 E C 2.417 178.264 176.600 -1.255 0.000 0.991 163 E CA 1.153 56.837 56.400 -1.194 0.000 0.799 163 E CB -0.836 27.822 29.700 -1.737 0.000 0.748 163 E HN 0.546 nan 8.360 nan 0.000 0.449 164 A N 1.493 123.441 122.820 -1.453 0.000 1.972 164 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 164 A C 2.264 179.553 177.584 -0.493 0.000 1.169 164 A CA 2.034 53.430 52.037 -1.068 0.000 0.635 164 A CB -0.468 18.176 19.000 -0.592 0.000 0.810 164 A HN 0.295 nan 8.150 nan 0.000 0.446 165 S N -1.684 113.734 115.700 -0.470 0.000 2.631 165 S HA 0.380 4.850 4.470 -0.000 0.000 0.217 165 S C 1.277 175.670 174.600 -0.344 0.000 0.958 165 S CA 0.900 58.901 58.200 -0.332 0.000 0.920 165 S CB -0.515 62.502 63.200 -0.305 0.000 0.776 165 S HN 1.919 nan 8.310 nan 0.000 0.517 166 G N 0.748 109.305 108.800 -0.405 0.000 2.198 166 G HA2 0.063 4.023 3.960 -0.000 0.000 0.260 166 G HA3 0.063 4.023 3.960 -0.000 0.000 0.260 166 G C 1.020 175.672 174.900 -0.414 0.000 1.025 166 G CA 0.257 45.166 45.100 -0.318 0.000 0.769 166 G HN 1.865 nan 8.290 nan 0.000 0.507 167 G N -1.149 107.191 108.800 -0.768 0.000 2.159 167 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.256 167 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.256 167 G C 0.962 175.452 174.900 -0.684 0.000 0.977 167 G CA 1.270 45.693 45.100 -1.129 0.000 0.652 167 G HN 0.945 nan 8.290 nan 0.000 0.531 168 K N -0.758 119.370 120.400 -0.453 0.000 2.400 168 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 168 K C 1.190 177.679 176.600 -0.185 0.000 1.033 168 K CA -0.159 55.987 56.287 -0.235 0.000 1.021 168 K CB 0.302 32.704 32.500 -0.163 0.000 0.808 168 K HN 0.382 nan 8.250 nan 0.000 0.505 169 L N 2.778 123.847 121.223 -0.258 0.000 2.601 169 L HA -0.067 4.273 4.340 -0.000 0.000 0.277 169 L C -0.341 176.532 176.870 0.005 0.000 1.219 169 L CA 0.755 55.532 54.840 -0.104 0.000 0.915 169 L CB 0.147 42.169 42.059 -0.061 0.000 1.160 169 L HN -0.058 nan 8.230 nan 0.000 0.494 170 K N 6.056 126.464 120.400 0.013 0.000 2.218 170 K HA 0.537 4.856 4.320 -0.000 0.000 0.276 170 K C -0.900 175.734 176.600 0.058 0.000 1.022 170 K CA -0.352 55.959 56.287 0.039 0.000 0.946 170 K CB 0.821 33.334 32.500 0.021 0.000 1.000 170 K HN 0.550 nan 8.250 nan 0.000 0.468 171 L N 1.353 122.617 121.223 0.068 0.000 2.350 171 L HA 0.329 4.669 4.340 -0.000 0.000 0.260 171 L C -0.133 176.764 176.870 0.045 0.000 1.015 171 L CA -0.920 53.956 54.840 0.060 0.000 0.821 171 L CB 1.894 43.997 42.059 0.072 0.000 1.370 171 L HN 0.645 nan 8.230 nan 0.000 0.416 172 N N 1.375 120.095 118.700 0.033 0.000 2.678 172 N HA 0.219 4.959 4.740 -0.000 0.000 0.231 172 N C -1.165 174.360 175.510 0.025 0.000 1.038 172 N CA -0.353 52.713 53.050 0.026 0.000 0.932 172 N CB 1.024 39.522 38.487 0.018 0.000 1.176 172 N HN 0.289 nan 8.380 nan 0.000 0.511 173 V N 4.691 124.624 119.914 0.031 0.000 2.521 173 V HA 0.162 4.282 4.120 -0.000 0.000 0.286 173 V C -1.538 174.567 176.094 0.020 0.000 1.034 173 V CA -0.951 61.367 62.300 0.029 0.000 1.045 173 V CB 0.456 32.304 31.823 0.043 0.000 0.974 173 V HN 0.623 nan 8.190 nan 0.000 0.480 174 P HA 0.190 nan 4.420 nan 0.000 0.271 174 P C 0.781 178.086 177.300 0.009 0.000 1.244 174 P CA -0.129 62.975 63.100 0.007 0.000 0.793 174 P CB 0.598 32.298 31.700 0.000 0.000 0.984 175 A N 1.074 123.898 122.820 0.006 0.000 2.019 175 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 175 A C 0.841 178.428 177.584 0.006 0.000 1.164 175 A CA 1.470 53.511 52.037 0.006 0.000 0.644 175 A CB -0.804 18.198 19.000 0.003 0.000 0.805 175 A HN 0.796 nan 8.150 nan 0.000 0.449 176 N N -2.641 116.061 118.700 0.003 0.000 3.046 176 N HA 0.234 4.973 4.740 -0.000 0.000 0.243 176 N C -1.534 173.976 175.510 -0.001 0.000 1.452 176 N CA -0.512 52.540 53.050 0.003 0.000 0.882 176 N CB 0.980 39.468 38.487 0.001 0.000 1.425 176 N HN -0.118 nan 8.380 nan 0.000 0.517 177 V N 1.595 121.508 119.914 -0.001 0.000 2.455 177 V HA 0.207 4.327 4.120 -0.000 0.000 0.273 177 V C 1.236 177.323 176.094 -0.012 0.000 1.045 177 V CA -0.475 61.821 62.300 -0.007 0.000 0.976 177 V CB 0.334 32.155 31.823 -0.003 0.000 0.993 177 V HN 0.809 nan 8.190 nan 0.000 0.475 178 S N 3.591 119.280 115.700 -0.019 0.000 2.589 178 S HA 0.047 4.517 4.470 -0.000 0.000 0.265 178 S C 1.318 175.904 174.600 -0.024 0.000 1.342 178 S CA 0.251 58.438 58.200 -0.023 0.000 1.005 178 S CB 0.837 64.018 63.200 -0.031 0.000 0.909 178 S HN 0.714 nan 8.310 nan 0.000 0.555 179 T N 1.961 116.501 114.554 -0.023 0.000 2.746 179 T HA -0.103 4.246 4.350 -0.000 0.000 0.267 179 T C 1.585 176.268 174.700 -0.028 0.000 1.039 179 T CA 2.090 64.178 62.100 -0.020 0.000 1.142 179 T CB -0.622 68.235 68.868 -0.017 0.000 0.866 179 T HN 0.791 nan 8.240 nan 0.000 0.444 180 E N 1.494 121.668 120.200 -0.043 0.000 2.051 180 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 180 E C 2.393 178.948 176.600 -0.075 0.000 0.991 180 E CA 1.104 57.464 56.400 -0.066 0.000 0.799 180 E CB -0.317 29.327 29.700 -0.093 0.000 0.748 180 E HN 0.531 nan 8.360 nan 0.000 0.449 181 Q N -0.168 119.592 119.800 -0.067 0.000 2.124 181 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 181 Q C 2.188 178.166 176.000 -0.036 0.000 0.977 181 Q CA 1.294 57.060 55.803 -0.062 0.000 0.850 181 Q CB -0.143 28.564 28.738 -0.052 0.000 0.901 181 Q HN 0.301 nan 8.270 nan 0.000 0.429 182 M N 0.367 119.952 119.600 -0.024 0.000 2.117 182 M HA -0.224 4.255 4.480 -0.000 0.000 0.262 182 M C 2.199 178.498 176.300 -0.002 0.000 1.065 182 M CA 1.427 56.721 55.300 -0.009 0.000 1.114 182 M CB -0.029 32.567 32.600 -0.006 0.000 1.361 182 M HN 0.033 nan 8.290 nan 0.000 0.408 183 K N -0.275 120.122 120.400 -0.004 0.000 2.026 183 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 183 K C 1.556 178.175 176.600 0.032 0.000 1.048 183 K CA 1.698 57.992 56.287 0.012 0.000 0.929 183 K CB -0.120 32.387 32.500 0.012 0.000 0.713 183 K HN 0.197 nan 8.250 nan 0.000 0.439 184 V N 1.904 121.830 119.914 0.020 0.000 2.261 184 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 184 V C 2.396 178.515 176.094 0.043 0.000 1.047 184 V CA 1.786 64.116 62.300 0.050 0.000 1.015 184 V CB -0.416 31.398 31.823 -0.015 0.000 0.642 184 V HN 0.339 nan 8.190 nan 0.000 0.446 185 L N -0.089 121.144 121.223 0.017 0.000 2.046 185 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 185 L C 2.739 179.634 176.870 0.041 0.000 1.077 185 L CA 1.945 56.799 54.840 0.024 0.000 0.747 185 L CB -0.749 41.316 42.059 0.010 0.000 0.896 185 L HN 0.415 nan 8.230 nan 0.000 0.432 186 S N -0.280 115.439 115.700 0.032 0.000 2.356 186 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 186 S C 1.653 176.276 174.600 0.038 0.000 1.032 186 S CA 1.650 59.868 58.200 0.030 0.000 1.005 186 S CB -0.193 63.019 63.200 0.020 0.000 0.867 186 S HN 0.386 nan 8.310 nan 0.000 0.449 187 D N 1.449 121.877 120.400 0.047 0.000 2.117 187 D HA -0.051 4.588 4.640 -0.000 0.000 0.197 187 D C 1.878 178.227 176.300 0.081 0.000 0.987 187 D CA 0.986 55.016 54.000 0.051 0.000 0.829 187 D CB -0.703 40.130 40.800 0.054 0.000 0.961 187 D HN 0.401 nan 8.370 nan 0.000 0.460 188 N N 0.877 119.646 118.700 0.115 0.000 2.166 188 N HA -0.124 4.615 4.740 -0.000 0.000 0.186 188 N C 1.670 177.314 175.510 0.223 0.000 1.019 188 N CA 0.653 53.837 53.050 0.224 0.000 0.856 188 N CB -0.230 38.374 38.487 0.194 0.000 0.993 188 N HN 0.385 nan 8.380 nan 0.000 0.426 189 E N 0.604 120.869 120.200 0.109 0.000 2.106 189 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 189 E C 1.860 178.449 176.600 -0.017 0.000 0.984 189 E CA 0.840 57.265 56.400 0.041 0.000 0.806 189 E CB 0.068 29.788 29.700 0.034 0.000 0.750 189 E HN 0.330 nan 8.360 nan 0.000 0.458 190 K N 0.848 121.248 120.400 -0.000 0.000 2.057 190 K HA -0.116 4.203 4.320 -0.000 0.000 0.206 190 K C 2.159 178.724 176.600 -0.058 0.000 1.050 190 K CA 0.755 57.027 56.287 -0.025 0.000 0.935 190 K CB -0.077 32.418 32.500 -0.008 0.000 0.715 190 K HN 0.124 nan 8.250 nan 0.000 0.439 191 L N 0.984 122.191 121.223 -0.028 0.000 2.046 191 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 191 L C 2.699 179.404 176.870 -0.275 0.000 1.077 191 L CA 1.416 56.226 54.840 -0.051 0.000 0.747 191 L CB -0.172 41.963 42.059 0.125 0.000 0.896 191 L HN 0.434 nan 8.230 nan 0.000 0.432 192 M N -0.551 118.760 119.600 -0.481 0.000 2.086 192 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 192 M C 1.629 177.686 176.300 -0.404 0.000 1.067 192 M CA 2.028 56.792 55.300 -0.893 0.000 1.116 192 M CB -0.204 31.927 32.600 -0.781 0.000 1.348 192 M HN 0.198 nan 8.290 nan 0.000 0.407 193 D N 0.642 120.907 120.400 -0.225 0.000 2.144 193 D HA -0.161 4.478 4.640 -0.000 0.000 0.200 193 D C 1.570 177.803 176.300 -0.113 0.000 0.978 193 D CA 1.297 55.219 54.000 -0.129 0.000 0.833 193 D CB -0.573 40.180 40.800 -0.078 0.000 0.961 193 D HN 0.446 nan 8.370 nan 0.000 0.470 194 D N 0.390 120.716 120.400 -0.123 0.000 2.182 194 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 194 D C 1.997 178.235 176.300 -0.104 0.000 0.986 194 D CA 0.380 54.322 54.000 -0.096 0.000 0.847 194 D CB -0.150 40.596 40.800 -0.090 0.000 0.942 194 D HN 0.264 nan 8.370 nan 0.000 0.467 195 L N -0.630 120.496 121.223 -0.163 0.000 2.599 195 L HA 0.135 4.474 4.340 -0.000 0.000 0.230 195 L C 1.639 178.501 176.870 -0.013 0.000 1.141 195 L CA 0.418 55.182 54.840 -0.127 0.000 0.877 195 L CB -0.076 41.792 42.059 -0.318 0.000 1.009 195 L HN 0.126 nan 8.230 nan 0.000 0.447 196 G N -0.053 108.724 108.800 -0.039 0.000 2.179 196 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.260 196 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.260 196 G C 0.286 175.186 174.900 -0.000 0.000 0.977 196 G CA 0.073 45.167 45.100 -0.011 0.000 0.641 196 G HN 0.506 nan 8.290 nan 0.000 0.533 197 A N 0.002 122.823 122.820 0.001 0.000 2.273 197 A HA 0.732 5.051 4.320 -0.000 0.000 0.315 197 A C 0.603 178.175 177.584 -0.019 0.000 1.256 197 A CA -0.227 51.814 52.037 0.008 0.000 0.851 197 A CB 0.481 19.506 19.000 0.043 0.000 1.172 197 A HN 0.278 nan 8.150 nan 0.000 0.508 198 N N 1.253 119.950 118.700 -0.004 0.000 2.268 198 N HA 0.151 4.891 4.740 -0.000 0.000 0.204 198 N C -0.538 174.988 175.510 0.027 0.000 1.124 198 N CA 0.253 53.303 53.050 -0.000 0.000 0.838 198 N CB 0.777 39.264 38.487 0.001 0.000 0.994 198 N HN 0.427 nan 8.380 nan 0.000 0.489 199 V N 0.894 120.832 119.914 0.041 0.000 2.715 199 V HA 0.343 4.463 4.120 -0.000 0.000 0.310 199 V C 0.349 176.501 176.094 0.096 0.000 1.054 199 V CA -0.714 61.627 62.300 0.067 0.000 0.928 199 V CB 1.877 33.739 31.823 0.065 0.000 1.007 199 V HN 0.112 nan 8.190 nan 0.000 0.437 200 T N 1.821 116.453 114.554 0.130 0.000 2.918 200 T HA 0.665 5.015 4.350 -0.000 0.000 0.286 200 T C -2.823 171.994 174.700 0.195 0.000 1.026 200 T CA -2.186 60.019 62.100 0.176 0.000 1.031 200 T CB 2.069 71.063 68.868 0.210 0.000 1.046 200 T HN 0.533 nan 8.240 nan 0.000 0.479 201 P HA 0.454 nan 4.420 nan 0.000 0.278 201 P C -1.196 176.163 177.300 0.098 0.000 1.238 201 P CA -0.541 62.669 63.100 0.183 0.000 0.794 201 P CB 0.889 32.692 31.700 0.171 0.000 0.955 202 A N 4.565 127.492 122.820 0.179 0.000 2.277 202 A HA 0.562 4.882 4.320 -0.000 0.000 0.318 202 A C 0.015 177.667 177.584 0.113 0.000 1.339 202 A CA -0.789 51.318 52.037 0.118 0.000 0.875 202 A CB -0.187 18.973 19.000 0.266 0.000 1.158 202 A HN 0.459 nan 8.150 nan 0.000 0.514 203 I N 2.146 122.583 120.570 -0.221 0.000 2.359 203 I HA 0.416 4.585 4.170 -0.000 0.000 0.294 203 I C -1.031 174.877 176.117 -0.349 0.000 0.987 203 I CA -0.480 60.721 61.300 -0.165 0.000 1.225 203 I CB 1.134 38.951 38.000 -0.304 0.000 1.366 203 I HN 0.598 nan 8.210 nan 0.000 0.466 204 Y N 5.830 126.341 120.300 0.351 0.000 2.391 204 Y HA 0.573 5.122 4.550 -0.000 0.000 0.341 204 Y C -0.510 175.750 175.900 0.601 0.000 0.965 204 Y CA -0.844 57.499 58.100 0.404 0.000 1.067 204 Y CB 1.657 40.344 38.460 0.378 0.000 1.199 204 Y HN 0.473 nan 8.280 nan 0.000 0.450 205 Y N 0.174 120.730 120.300 0.427 0.000 2.625 205 Y HA 0.813 5.363 4.550 -0.000 0.000 0.338 205 Y C -1.420 174.493 175.900 0.022 0.000 1.123 205 Y CA -1.794 56.509 58.100 0.338 0.000 1.046 205 Y CB 1.457 40.004 38.460 0.145 0.000 1.299 205 Y HN 0.488 nan 8.280 nan 0.000 0.464 206 M N 2.992 122.458 119.600 -0.224 0.000 2.300 206 M HA 0.491 4.970 4.480 -0.000 0.000 0.348 206 M C -0.216 175.958 176.300 -0.211 0.000 1.151 206 M CA -0.519 54.485 55.300 -0.494 0.000 1.046 206 M CB 1.485 33.560 32.600 -0.876 0.000 1.647 206 M HN 0.829 nan 8.290 nan 0.000 0.451 207 S N 3.436 118.999 115.700 -0.228 0.000 2.632 207 S HA 0.364 4.834 4.470 -0.000 0.000 0.267 207 S C 0.589 175.134 174.600 -0.091 0.000 1.276 207 S CA -0.518 57.618 58.200 -0.108 0.000 0.998 207 S CB 0.747 63.876 63.200 -0.118 0.000 0.953 207 S HN 0.778 nan 8.310 nan 0.000 0.547 208 K N 0.261 120.635 120.400 -0.044 0.000 2.360 208 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 208 K C 0.820 177.391 176.600 -0.049 0.000 1.046 208 K CA 1.174 57.438 56.287 -0.039 0.000 0.945 208 K CB -0.162 32.328 32.500 -0.016 0.000 0.750 208 K HN 0.551 nan 8.250 nan 0.000 0.464 209 E N 0.510 120.678 120.200 -0.055 0.000 2.476 209 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 209 E C -0.581 175.977 176.600 -0.070 0.000 1.064 209 E CA 0.007 56.378 56.400 -0.049 0.000 0.866 209 E CB -0.314 29.367 29.700 -0.033 0.000 0.952 209 E HN 0.255 nan 8.360 nan 0.000 0.492 210 N N 0.114 118.748 118.700 -0.110 0.000 2.776 210 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 210 N C -0.915 174.500 175.510 -0.158 0.000 1.111 210 N CA 0.659 53.617 53.050 -0.154 0.000 0.711 210 N CB -1.240 37.180 38.487 -0.112 0.000 1.065 210 N HN 0.248 nan 8.380 nan 0.000 0.556 211 T N -1.776 112.683 114.554 -0.158 0.000 2.885 211 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 211 T C -0.109 174.464 174.700 -0.211 0.000 1.019 211 T CA -0.946 61.073 62.100 -0.134 0.000 1.010 211 T CB 2.538 71.360 68.868 -0.077 0.000 1.022 211 T HN 0.148 nan 8.240 nan 0.000 0.466 212 L N 2.953 124.077 121.223 -0.165 0.000 2.361 212 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 212 L C -0.197 176.558 176.870 -0.192 0.000 1.113 212 L CA 0.435 55.185 54.840 -0.151 0.000 0.849 212 L CB 0.154 42.214 42.059 0.002 0.000 1.155 212 L HN 0.618 nan 8.230 nan 0.000 0.452 213 Q N 4.426 123.984 119.800 -0.403 0.000 2.257 213 Q HA 0.451 4.790 4.340 -0.000 0.000 0.262 213 Q C -1.074 174.673 176.000 -0.421 0.000 0.997 213 Q CA -0.417 55.048 55.803 -0.563 0.000 0.873 213 Q CB 2.077 30.145 28.738 -1.117 0.000 1.312 213 Q HN 0.700 nan 8.270 nan 0.000 0.450 214 Q N -0.069 119.588 119.800 -0.239 0.000 2.423 214 Q HA 0.788 5.128 4.340 -0.000 0.000 0.278 214 Q C -1.879 174.050 176.000 -0.118 0.000 1.097 214 Q CA -0.676 54.978 55.803 -0.247 0.000 0.809 214 Q CB 2.264 30.890 28.738 -0.188 0.000 1.391 214 Q HN 0.690 nan 8.270 nan 0.000 0.428 215 A N 2.281 124.982 122.820 -0.198 0.000 2.459 215 A HA 0.671 4.990 4.320 -0.000 0.000 0.296 215 A C -1.617 175.842 177.584 -0.208 0.000 1.039 215 A CA -0.454 51.499 52.037 -0.140 0.000 0.698 215 A CB 1.804 20.733 19.000 -0.118 0.000 1.261 215 A HN 0.409 nan 8.150 nan 0.000 0.405 216 V N 1.830 121.663 119.914 -0.136 0.000 2.588 216 V HA 0.861 4.980 4.120 -0.000 0.000 0.304 216 V C 0.821 176.885 176.094 -0.050 0.000 1.042 216 V CA 0.595 62.843 62.300 -0.087 0.000 0.877 216 V CB 0.879 32.677 31.823 -0.041 0.000 0.996 216 V HN 2.510 nan 8.190 nan 0.000 0.425 217 G N 3.446 112.243 108.800 -0.005 0.000 2.568 217 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.222 217 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.222 217 G C -0.903 173.939 174.900 -0.096 0.000 1.321 217 G CA -0.149 44.990 45.100 0.065 0.000 0.893 217 G HN 1.189 nan 8.290 nan 0.000 0.569 218 L N 2.552 123.599 121.223 -0.293 0.000 2.325 218 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 218 L C -1.592 175.150 176.870 -0.213 0.000 1.089 218 L CA -1.456 53.167 54.840 -0.362 0.000 0.836 218 L CB 0.355 41.940 42.059 -0.791 0.000 1.184 218 L HN 0.452 nan 8.230 nan 0.000 0.444 219 P HA 0.154 nan 4.420 nan 0.000 0.268 219 P C -1.127 176.139 177.300 -0.055 0.000 1.205 219 P CA -0.287 62.755 63.100 -0.097 0.000 0.771 219 P CB 0.393 32.039 31.700 -0.089 0.000 0.858 220 D N 1.199 121.569 120.400 -0.050 0.000 2.447 220 D HA 0.017 4.657 4.640 -0.000 0.000 0.265 220 D C 1.117 177.411 176.300 -0.010 0.000 1.250 220 D CA -0.261 53.722 54.000 -0.028 0.000 1.046 220 D CB 0.143 40.928 40.800 -0.024 0.000 1.095 220 D HN 0.147 nan 8.370 nan 0.000 0.555 221 Q N -0.387 119.416 119.800 0.005 0.000 2.096 221 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 221 Q C 1.956 177.961 176.000 0.009 0.000 0.982 221 Q CA 2.264 58.081 55.803 0.023 0.000 0.850 221 Q CB -0.236 28.520 28.738 0.030 0.000 0.901 221 Q HN 0.619 nan 8.270 nan 0.000 0.422 222 K N -1.318 119.079 120.400 -0.004 0.000 2.025 222 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 222 K C 1.935 178.508 176.600 -0.046 0.000 1.049 222 K CA 1.758 58.036 56.287 -0.015 0.000 0.933 222 K CB -0.247 32.248 32.500 -0.009 0.000 0.714 222 K HN 0.222 nan 8.250 nan 0.000 0.438 223 T N 2.156 116.679 114.554 -0.052 0.000 2.720 223 T HA -0.172 4.177 4.350 -0.000 0.000 0.268 223 T C 1.707 176.311 174.700 -0.159 0.000 1.037 223 T CA 1.382 63.430 62.100 -0.086 0.000 1.144 223 T CB -0.258 68.568 68.868 -0.071 0.000 0.864 223 T HN 0.198 nan 8.240 nan 0.000 0.444 224 L N 1.748 122.902 121.223 -0.115 0.000 1.989 224 L HA -0.102 4.237 4.340 -0.000 0.000 0.211 224 L C 1.892 178.569 176.870 -0.323 0.000 1.071 224 L CA 1.875 56.627 54.840 -0.146 0.000 0.749 224 L CB -0.946 41.098 42.059 -0.026 0.000 0.890 224 L HN 0.243 nan 8.230 nan 0.000 0.431 225 N N -0.589 117.984 118.700 -0.212 0.000 2.104 225 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 225 N C 1.914 177.253 175.510 -0.284 0.000 1.024 225 N CA 1.768 54.684 53.050 -0.223 0.000 0.853 225 N CB -0.238 38.239 38.487 -0.018 0.000 1.008 225 N HN 0.401 nan 8.380 nan 0.000 0.424 226 I N 0.838 121.268 120.570 -0.233 0.000 2.202 226 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 226 I C 1.965 177.822 176.117 -0.433 0.000 1.091 226 I CA 0.969 62.135 61.300 -0.223 0.000 1.368 226 I CB -0.242 37.689 38.000 -0.114 0.000 1.058 226 I HN 0.146 nan 8.210 nan 0.000 0.410 227 I N 0.333 120.499 120.570 -0.674 0.000 2.208 227 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 227 I C 2.220 177.994 176.117 -0.572 0.000 1.097 227 I CA 1.302 62.025 61.300 -0.961 0.000 1.363 227 I CB -0.259 37.336 38.000 -0.675 0.000 1.051 227 I HN 0.251 nan 8.210 nan 0.000 0.413 228 M N 0.346 119.564 119.600 -0.636 0.000 2.686 228 M HA 0.087 4.567 4.480 -0.000 0.000 0.246 228 M C 1.621 177.607 176.300 -0.523 0.000 1.096 228 M CA 0.837 55.655 55.300 -0.803 0.000 1.076 228 M CB -1.285 30.192 32.600 -1.872 0.000 1.504 228 M HN 0.498 nan 8.290 nan 0.000 0.524 229 G N 1.616 110.222 108.800 -0.323 0.000 2.166 229 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 229 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 229 G C 0.213 175.058 174.900 -0.091 0.000 0.986 229 G CA 0.851 45.863 45.100 -0.147 0.000 0.683 229 G HN 0.530 nan 8.290 nan 0.000 0.527 230 N N 0.000 118.620 118.700 -0.134 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.081 53.050 0.051 0.000 0.885 230 N CB 0.000 38.618 38.487 0.219 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667