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 3jsk_1_D DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXAKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.896 174.900 -0.007 0.000 0.946 35 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 36 L N 0.600 121.819 121.223 -0.008 0.000 2.482 36 L HA 0.508 4.847 4.340 -0.000 0.000 0.242 36 L C 1.515 178.381 176.870 -0.006 0.000 1.210 36 L CA -0.540 54.295 54.840 -0.008 0.000 0.819 36 L CB 0.849 42.902 42.059 -0.010 0.000 1.203 36 L HN 0.742 nan 8.230 nan 0.000 0.495 37 S N -0.929 114.768 115.700 -0.006 0.000 2.584 37 S HA 0.187 4.656 4.470 -0.000 0.000 0.273 37 S C 0.586 175.184 174.600 -0.005 0.000 1.311 37 S CA -0.729 57.468 58.200 -0.004 0.000 1.034 37 S CB 1.348 64.547 63.200 -0.002 0.000 0.939 37 S HN 0.539 nan 8.310 nan 0.000 0.513 38 K N 1.598 121.996 120.400 -0.004 0.000 2.097 38 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 38 K C -0.990 175.608 176.600 -0.004 0.000 1.049 38 K CA 1.495 57.780 56.287 -0.004 0.000 0.933 38 K CB -1.240 31.258 32.500 -0.003 0.000 0.717 38 K HN 0.504 nan 8.250 nan 0.000 0.442 39 P HA -0.178 nan 4.420 nan 0.000 0.215 39 P C 1.298 178.597 177.300 -0.002 0.000 1.157 39 P CA 0.863 63.963 63.100 0.000 0.000 0.863 39 P CB 0.112 31.814 31.700 0.003 0.000 0.787 40 L N -0.873 120.348 121.223 -0.004 0.000 2.056 40 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 40 L C 2.166 179.026 176.870 -0.017 0.000 1.078 40 L CA 1.710 56.544 54.840 -0.010 0.000 0.749 40 L CB -1.436 40.617 42.059 -0.010 0.000 0.901 40 L HN -0.126 nan 8.230 nan 0.000 0.433 41 L N -0.681 120.534 121.223 -0.014 0.000 2.127 41 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 41 L C 2.363 179.224 176.870 -0.015 0.000 1.089 41 L CA 1.410 56.240 54.840 -0.015 0.000 0.757 41 L CB -0.494 41.558 42.059 -0.012 0.000 0.899 41 L HN 0.405 nan 8.230 nan 0.000 0.434 42 E N -0.503 119.691 120.200 -0.011 0.000 2.299 42 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 42 E C 1.973 178.568 176.600 -0.008 0.000 0.998 42 E CA 0.403 56.798 56.400 -0.008 0.000 0.851 42 E CB 0.146 29.844 29.700 -0.003 0.000 0.795 42 E HN 0.292 nan 8.360 nan 0.000 0.492 43 L N 0.480 121.695 121.223 -0.012 0.000 2.095 43 L HA -0.045 4.295 4.340 -0.000 0.000 0.204 43 L C 2.085 178.926 176.870 -0.049 0.000 1.080 43 L CA 1.386 56.217 54.840 -0.015 0.000 0.759 43 L CB -0.208 41.842 42.059 -0.015 0.000 0.914 43 L HN 0.062 nan 8.230 nan 0.000 0.439 44 M N -0.002 119.561 119.600 -0.061 0.000 2.151 44 M HA -0.242 4.238 4.480 -0.000 0.000 0.256 44 M C -0.151 176.104 176.300 -0.075 0.000 1.072 44 M CA 2.691 57.941 55.300 -0.082 0.000 1.090 44 M CB -1.855 30.709 32.600 -0.060 0.000 1.294 44 M HN 0.160 nan 8.290 nan 0.000 0.415 45 P HA -0.133 nan 4.420 nan 0.000 0.219 45 P C 1.114 178.396 177.300 -0.029 0.000 1.144 45 P CA 1.355 64.435 63.100 -0.033 0.000 0.806 45 P CB -0.241 31.448 31.700 -0.019 0.000 0.771 46 T N -0.536 114.003 114.554 -0.026 0.000 2.857 46 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 46 T C 0.786 175.471 174.700 -0.024 0.000 1.048 46 T CA 0.391 62.499 62.100 0.013 0.000 1.139 46 T CB -0.664 68.249 68.868 0.075 0.000 0.874 46 T HN 0.055 nan 8.240 nan 0.000 0.455 47 L N 1.768 122.887 121.223 -0.173 0.000 2.584 47 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 47 L C 1.476 178.264 176.870 -0.137 0.000 1.195 47 L CA 0.346 54.999 54.840 -0.312 0.000 0.920 47 L CB -0.293 41.539 42.059 -0.379 0.000 1.173 47 L HN 0.479 nan 8.230 nan 0.000 0.489 48 G N 1.711 110.466 108.800 -0.076 0.000 2.148 48 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 48 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 48 G C 0.113 175.023 174.900 0.018 0.000 0.993 48 G CA 0.000 45.089 45.100 -0.018 0.000 0.661 48 G HN 0.846 nan 8.290 nan 0.000 0.518 49 T N -3.452 111.132 114.554 0.049 0.000 2.901 49 T HA 0.609 4.959 4.350 -0.000 0.000 0.293 49 T C 0.356 175.105 174.700 0.082 0.000 1.084 49 T CA 0.164 62.296 62.100 0.053 0.000 1.008 49 T CB 2.007 70.899 68.868 0.039 0.000 1.170 49 T HN -0.190 nan 8.240 nan 0.000 0.509 50 D N 0.686 121.119 120.400 0.054 0.000 2.350 50 D HA 0.048 4.688 4.640 -0.000 0.000 0.216 50 D C 1.916 178.239 176.300 0.037 0.000 0.968 50 D CA 0.961 54.987 54.000 0.044 0.000 0.894 50 D CB -0.245 40.569 40.800 0.024 0.000 0.909 50 D HN 0.757 nan 8.370 nan 0.000 0.520 51 A N -0.037 122.813 122.820 0.051 0.000 2.235 51 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 51 A C 0.535 178.156 177.584 0.062 0.000 1.172 51 A CA -0.093 51.968 52.037 0.039 0.000 0.786 51 A CB -0.355 18.668 19.000 0.039 0.000 0.804 51 A HN 0.138 nan 8.150 nan 0.000 0.479 52 F N -0.585 119.332 119.950 -0.054 0.000 2.480 52 F HA 0.634 5.161 4.527 -0.000 0.000 0.329 52 F C -0.188 175.559 175.800 -0.089 0.000 1.091 52 F CA -0.095 57.849 58.000 -0.094 0.000 0.972 52 F CB 1.985 40.920 39.000 -0.109 0.000 1.150 52 F HN -0.111 nan 8.300 nan 0.000 0.467 53 T N 5.478 119.145 114.554 -1.479 0.000 3.128 53 T HA 0.364 4.714 4.350 -0.000 0.000 0.363 53 T C -1.331 172.780 174.700 -0.981 0.000 1.610 53 T CA -0.531 60.988 62.100 -0.969 0.000 1.126 53 T CB 0.163 68.817 68.868 -0.358 0.000 1.416 53 T HN 0.387 nan 8.240 nan 0.000 0.480 54 F N 2.275 121.914 119.950 -0.517 0.000 2.406 54 F HA 0.516 5.043 4.527 -0.000 0.000 0.327 54 F C 1.641 177.338 175.800 -0.171 0.000 1.153 54 F CA -0.026 57.816 58.000 -0.264 0.000 1.218 54 F CB 0.873 39.816 39.000 -0.096 0.000 1.215 54 F HN 0.468 nan 8.300 nan 0.000 0.570 55 S N 1.598 117.350 115.700 0.088 0.000 2.584 55 S HA 0.191 4.661 4.470 -0.000 0.000 0.270 55 S C -2.146 172.482 174.600 0.048 0.000 1.346 55 S CA -0.983 57.238 58.200 0.035 0.000 1.018 55 S CB -0.003 63.220 63.200 0.039 0.000 0.899 55 S HN 0.292 nan 8.310 nan 0.000 0.542 56 P HA 0.413 nan 4.420 nan 0.000 0.269 56 P C -0.822 176.487 177.300 0.014 0.000 1.217 56 P CA -0.173 62.935 63.100 0.013 0.000 0.783 56 P CB 0.342 32.044 31.700 0.003 0.000 0.898 57 I N 0.414 120.987 120.570 0.005 0.000 2.908 57 I HA 0.517 4.687 4.170 -0.000 0.000 0.300 57 I C -1.453 174.660 176.117 -0.008 0.000 1.385 57 I CA -0.880 60.418 61.300 -0.003 0.000 1.004 57 I CB 2.303 40.294 38.000 -0.014 0.000 1.309 57 I HN 0.165 nan 8.210 nan 0.000 0.449 58 R N 3.505 124.000 120.500 -0.008 0.000 2.532 58 R HA 0.575 4.915 4.340 -0.000 0.000 0.297 58 R C 0.348 176.641 176.300 -0.013 0.000 0.984 58 R CA -0.241 55.853 56.100 -0.009 0.000 0.884 58 R CB 1.416 31.713 30.300 -0.005 0.000 1.182 58 R HN 0.628 nan 8.270 nan 0.000 0.442 59 E N 1.107 121.297 120.200 -0.017 0.000 2.086 59 E HA -0.288 4.062 4.350 -0.000 0.000 0.205 59 E C 1.352 177.943 176.600 -0.014 0.000 1.027 59 E CA 2.739 59.127 56.400 -0.020 0.000 0.830 59 E CB -0.160 29.526 29.700 -0.023 0.000 0.751 59 E HN 0.798 nan 8.360 nan 0.000 0.456 60 S N -0.368 115.326 115.700 -0.010 0.000 2.423 60 S HA -0.246 4.223 4.470 -0.000 0.000 0.238 60 S C 2.013 176.613 174.600 0.001 0.000 1.028 60 S CA 1.730 59.927 58.200 -0.005 0.000 1.000 60 S CB -0.881 62.317 63.200 -0.003 0.000 0.797 60 S HN 0.232 nan 8.310 nan 0.000 0.487 61 T N 2.040 116.594 114.554 0.000 0.000 2.777 61 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 61 T C 1.901 176.605 174.700 0.007 0.000 1.040 61 T CA 1.351 63.454 62.100 0.006 0.000 1.141 61 T CB -0.503 68.368 68.868 0.005 0.000 0.868 61 T HN 0.338 nan 8.240 nan 0.000 0.444 62 V N 1.356 121.269 119.914 -0.001 0.000 2.427 62 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 62 V C 2.717 178.812 176.094 0.002 0.000 1.051 62 V CA 1.819 64.117 62.300 -0.003 0.000 1.048 62 V CB -0.801 31.011 31.823 -0.019 0.000 0.666 62 V HN 0.510 nan 8.190 nan 0.000 0.456 63 S N 0.001 115.700 115.700 -0.002 0.000 2.368 63 S HA -0.229 4.240 4.470 -0.000 0.000 0.225 63 S C 2.188 176.800 174.600 0.020 0.000 1.030 63 S CA 1.699 59.899 58.200 0.000 0.000 0.999 63 S CB -0.235 62.961 63.200 -0.006 0.000 0.844 63 S HN 0.573 nan 8.310 nan 0.000 0.459 64 R N 0.433 120.947 120.500 0.025 0.000 2.148 64 R HA 0.143 4.483 4.340 -0.000 0.000 0.223 64 R C 2.576 178.910 176.300 0.056 0.000 1.088 64 R CA 1.018 57.143 56.100 0.041 0.000 0.985 64 R CB -0.447 29.873 30.300 0.033 0.000 0.880 64 R HN 0.506 nan 8.270 nan 0.000 0.451 65 A N 0.623 123.469 122.820 0.044 0.000 1.969 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 65 A C 2.019 179.644 177.584 0.068 0.000 1.169 65 A CA 1.194 53.261 52.037 0.051 0.000 0.635 65 A CB -0.215 18.806 19.000 0.035 0.000 0.810 65 A HN 0.176 nan 8.150 nan 0.000 0.445 66 M N -0.792 118.847 119.600 0.065 0.000 2.299 66 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 66 M C 2.473 178.859 176.300 0.144 0.000 1.095 66 M CA 1.694 57.045 55.300 0.085 0.000 1.165 66 M CB -0.627 31.995 32.600 0.038 0.000 1.349 66 M HN 0.590 nan 8.290 nan 0.000 0.446 67 T N -0.905 113.723 114.554 0.124 0.000 2.746 67 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 67 T C 1.894 176.744 174.700 0.249 0.000 1.039 67 T CA 1.225 63.433 62.100 0.180 0.000 1.142 67 T CB -0.463 68.473 68.868 0.113 0.000 0.866 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 R N 0.982 121.596 120.500 0.190 0.000 2.096 68 R HA -0.038 4.302 4.340 -0.000 0.000 0.240 68 R C 2.926 179.364 176.300 0.231 0.000 1.139 68 R CA 1.607 57.833 56.100 0.211 0.000 0.952 68 R CB -0.144 30.240 30.300 0.140 0.000 0.854 68 R HN 0.429 nan 8.270 nan 0.000 0.436 69 R N -1.516 119.096 120.500 0.186 0.000 2.090 69 R HA -0.146 4.194 4.340 -0.000 0.000 0.228 69 R C 2.135 178.547 176.300 0.185 0.000 1.110 69 R CA 1.377 57.566 56.100 0.149 0.000 0.973 69 R CB -0.354 30.016 30.300 0.117 0.000 0.869 69 R HN 0.306 nan 8.270 nan 0.000 0.440 70 Y N 0.471 120.862 120.300 0.152 0.000 2.293 70 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 70 Y C 1.924 177.979 175.900 0.258 0.000 1.137 70 Y CA 1.302 59.523 58.100 0.202 0.000 1.202 70 Y CB -0.205 38.390 38.460 0.225 0.000 0.990 70 Y HN 0.011 nan 8.280 nan 0.000 0.537 71 F N -0.130 119.952 119.950 0.220 0.000 2.113 71 F HA -0.155 4.371 4.527 -0.000 0.000 0.297 71 F C 2.353 178.203 175.800 0.083 0.000 1.103 71 F CA 1.390 59.475 58.000 0.141 0.000 1.248 71 F CB -0.512 38.563 39.000 0.126 0.000 0.999 71 F HN 0.022 nan 8.300 nan 0.000 0.475 72 A N 0.735 123.430 122.820 -0.209 0.000 1.903 72 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 72 A C 1.915 179.376 177.584 -0.206 0.000 1.191 72 A CA 2.314 54.163 52.037 -0.313 0.000 0.638 72 A CB -1.168 17.777 19.000 -0.092 0.000 0.823 72 A HN 0.559 nan 8.150 nan 0.000 0.451 73 D N -0.418 119.925 120.400 -0.095 0.000 2.097 73 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 73 D C 1.815 178.193 176.300 0.129 0.000 0.989 73 D CA 1.066 55.065 54.000 -0.001 0.000 0.827 73 D CB -0.543 40.123 40.800 -0.223 0.000 0.966 73 D HN 0.275 nan 8.370 nan 0.000 0.456 74 L N 1.308 122.522 121.223 -0.015 0.000 2.079 74 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 74 L C 1.862 178.708 176.870 -0.040 0.000 1.081 74 L CA 1.586 56.406 54.840 -0.034 0.000 0.752 74 L CB -0.673 41.399 42.059 0.022 0.000 0.896 74 L HN -0.058 nan 8.230 nan 0.000 0.433 75 D N -1.191 119.077 120.400 -0.220 0.000 2.162 75 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 75 D C 2.084 178.308 176.300 -0.127 0.000 0.967 75 D CA 1.138 54.986 54.000 -0.254 0.000 0.840 75 D CB 0.263 40.623 40.800 -0.733 0.000 0.972 75 D HN 0.255 nan 8.370 nan 0.000 0.482 76 A N -0.693 122.074 122.820 -0.089 0.000 2.016 76 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 76 A C 1.796 179.306 177.584 -0.123 0.000 1.162 76 A CA 0.858 52.844 52.037 -0.084 0.000 0.662 76 A CB -0.592 18.359 19.000 -0.082 0.000 0.812 76 A HN 0.397 nan 8.150 nan 0.000 0.450 77 H N -1.092 117.978 119.070 0.001 0.000 2.539 77 H HA 0.275 4.831 4.556 -0.000 0.000 0.269 77 H C 2.206 177.534 175.328 0.001 0.000 0.980 77 H CA 0.532 56.609 56.048 0.048 0.000 1.152 77 H CB 0.174 30.063 29.762 0.212 0.000 1.407 77 H HN 0.552 nan 8.280 nan 0.000 0.564 78 A N 1.209 124.057 122.820 0.047 0.000 2.024 78 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 78 A C 0.987 178.571 177.584 0.000 0.000 1.164 78 A CA 1.246 53.283 52.037 -0.000 0.000 0.643 78 A CB 0.007 19.002 19.000 -0.007 0.000 0.806 78 A HN 0.225 nan 8.150 nan 0.000 0.451 79 E N -0.869 119.326 120.200 -0.007 0.000 2.235 79 E HA 0.517 4.867 4.350 -0.000 0.000 0.252 79 E C -0.517 176.068 176.600 -0.025 0.000 0.886 79 E CA -0.107 56.287 56.400 -0.010 0.000 0.767 79 E CB 1.109 30.800 29.700 -0.016 0.000 1.205 79 E HN 0.167 nan 8.360 nan 0.000 0.421 80 T N 1.913 116.468 114.554 0.002 0.000 2.864 80 T HA 0.320 4.670 4.350 -0.000 0.000 0.289 80 T C 0.063 174.797 174.700 0.057 0.000 1.082 80 T CA -0.508 61.586 62.100 -0.010 0.000 1.009 80 T CB 1.027 69.904 68.868 0.016 0.000 1.234 80 T HN 0.325 nan 8.240 nan 0.000 0.526 81 D N 0.505 120.944 120.400 0.064 0.000 2.154 81 D HA 0.232 4.872 4.640 -0.000 0.000 0.211 81 D C 0.413 176.827 176.300 0.191 0.000 0.977 81 D CA 1.028 55.136 54.000 0.181 0.000 0.869 81 D CB 0.293 41.110 40.800 0.029 0.000 1.022 81 D HN 0.437 nan 8.370 nan 0.000 0.461 82 I N 1.335 121.937 120.570 0.055 0.000 2.466 82 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 82 I C -0.815 175.343 176.117 0.068 0.000 1.026 82 I CA -0.690 60.643 61.300 0.056 0.000 1.078 82 I CB 2.938 40.920 38.000 -0.030 0.000 1.249 82 I HN -0.313 nan 8.210 nan 0.000 0.429 83 V N 7.269 127.233 119.914 0.082 0.000 2.459 83 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 83 V C -0.037 176.103 176.094 0.076 0.000 1.029 83 V CA -0.458 61.895 62.300 0.088 0.000 0.874 83 V CB 2.105 33.980 31.823 0.086 0.000 0.985 83 V HN 0.462 nan 8.190 nan 0.000 0.438 84 I N 5.219 125.835 120.570 0.075 0.000 2.354 84 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 84 I C -0.442 175.717 176.117 0.069 0.000 1.007 84 I CA -0.692 60.649 61.300 0.067 0.000 1.167 84 I CB 1.827 39.864 38.000 0.062 0.000 1.320 84 I HN 0.261 nan 8.210 nan 0.000 0.458 85 V N 5.663 125.616 119.914 0.065 0.000 2.406 85 V HA 0.661 4.781 4.120 -0.000 0.000 0.272 85 V C 0.608 176.736 176.094 0.058 0.000 1.043 85 V CA -0.258 62.075 62.300 0.055 0.000 0.915 85 V CB 0.723 32.579 31.823 0.055 0.000 0.988 85 V HN 1.055 nan 8.190 nan 0.000 0.466 86 G N 4.295 113.127 108.800 0.054 0.000 3.383 86 G HA2 0.197 4.157 3.960 -0.000 0.000 0.685 86 G HA3 0.197 4.157 3.960 -0.000 0.000 0.685 86 G C -0.041 174.895 174.900 0.061 0.000 1.104 86 G CA -0.323 44.810 45.100 0.056 0.000 0.957 86 G HN 1.493 nan 8.290 nan 0.000 0.461 87 A N 2.000 124.859 122.820 0.066 0.000 2.929 87 A HA 0.720 5.040 4.320 -0.000 0.000 0.279 87 A C 1.554 179.172 177.584 0.056 0.000 1.418 87 A CA 1.186 53.261 52.037 0.063 0.000 1.035 87 A CB -0.338 18.703 19.000 0.069 0.000 1.047 87 A HN 2.036 nan 8.150 nan 0.000 0.609 88 G N -0.268 108.567 108.800 0.059 0.000 2.489 88 G HA2 0.307 4.266 3.960 -0.000 0.000 0.271 88 G HA3 0.307 4.266 3.960 -0.000 0.000 0.271 88 G C 1.382 176.330 174.900 0.081 0.000 1.427 88 G CA 0.460 45.597 45.100 0.061 0.000 1.057 88 G HN 0.733 nan 8.290 nan 0.000 0.532 89 S N -1.735 114.047 115.700 0.137 0.000 2.368 89 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 89 S C 2.389 177.102 174.600 0.189 0.000 1.029 89 S CA 1.595 59.945 58.200 0.249 0.000 0.988 89 S CB -1.027 62.389 63.200 0.358 0.000 0.838 89 S HN 0.636 nan 8.310 nan 0.000 0.462 90 C N 2.225 121.590 119.300 0.109 0.000 2.462 90 C HA 0.161 4.621 4.460 -0.000 0.000 0.278 90 C C 3.043 178.069 174.990 0.060 0.000 1.253 90 C CA 0.901 59.952 59.018 0.055 0.000 1.713 90 C CB -1.799 25.959 27.740 0.029 0.000 2.049 90 C HN 0.679 nan 8.230 nan 0.000 0.477 91 G N 0.472 109.311 108.800 0.066 0.000 2.459 91 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 91 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 91 G C 1.641 176.589 174.900 0.080 0.000 1.183 91 G CA 1.128 46.268 45.100 0.066 0.000 0.776 91 G HN 0.595 nan 8.290 nan 0.000 0.552 92 L N 0.638 121.910 121.223 0.082 0.000 2.043 92 L HA -0.143 4.196 4.340 -0.000 0.000 0.212 92 L C 3.245 180.205 176.870 0.150 0.000 1.075 92 L CA 1.436 56.325 54.840 0.081 0.000 0.752 92 L CB -0.392 41.679 42.059 0.021 0.000 0.891 92 L HN 0.202 nan 8.230 nan 0.000 0.432 93 S N -0.418 115.389 115.700 0.177 0.000 2.368 93 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 93 S C 2.154 176.891 174.600 0.229 0.000 1.030 93 S CA 1.184 59.536 58.200 0.254 0.000 0.999 93 S CB -0.291 62.893 63.200 -0.026 0.000 0.844 93 S HN 0.517 nan 8.310 nan 0.000 0.459 94 A N 1.763 124.657 122.820 0.122 0.000 1.858 94 A HA 0.062 4.381 4.320 -0.000 0.000 0.216 94 A C 2.398 180.058 177.584 0.126 0.000 1.190 94 A CA 1.818 53.919 52.037 0.107 0.000 0.617 94 A CB -1.289 17.752 19.000 0.067 0.000 0.827 94 A HN 0.522 nan 8.150 nan 0.000 0.443 95 A N -1.357 121.532 122.820 0.117 0.000 1.917 95 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 95 A C 2.152 179.795 177.584 0.099 0.000 1.182 95 A CA 1.938 54.027 52.037 0.088 0.000 0.633 95 A CB -0.912 18.135 19.000 0.077 0.000 0.819 95 A HN 0.819 nan 8.150 nan 0.000 0.448 96 Y N 0.518 120.862 120.300 0.073 0.000 2.070 96 Y HA -0.192 4.358 4.550 -0.000 0.000 0.279 96 Y C 2.390 178.341 175.900 0.085 0.000 1.134 96 Y CA 2.208 60.352 58.100 0.073 0.000 1.113 96 Y CB -0.611 37.917 38.460 0.113 0.000 0.981 96 Y HN 0.041 nan 8.280 nan 0.000 0.487 97 V N 0.437 120.517 119.914 0.277 0.000 2.380 97 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 97 V C 2.354 178.445 176.094 -0.006 0.000 1.063 97 V CA 1.938 64.335 62.300 0.161 0.000 1.055 97 V CB -0.936 31.057 31.823 0.284 0.000 0.657 97 V HN 0.505 nan 8.190 nan 0.000 0.455 98 L N 0.902 122.124 121.223 -0.002 0.000 2.044 98 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 98 L C 2.691 179.502 176.870 -0.099 0.000 1.075 98 L CA 2.406 57.222 54.840 -0.041 0.000 0.747 98 L CB -0.729 41.315 42.059 -0.025 0.000 0.903 98 L HN 0.500 nan 8.230 nan 0.000 0.435 99 S N -3.029 112.598 115.700 -0.122 0.000 2.447 99 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 99 S C 1.722 176.214 174.600 -0.181 0.000 1.006 99 S CA 1.324 59.441 58.200 -0.139 0.000 0.957 99 S CB -0.911 62.216 63.200 -0.122 0.000 0.773 99 S HN 0.483 nan 8.310 nan 0.000 0.507 100 T N 2.086 116.483 114.554 -0.262 0.000 3.014 100 T HA 0.301 4.650 4.350 -0.000 0.000 0.263 100 T C 1.470 176.083 174.700 -0.144 0.000 1.078 100 T CA 0.682 62.622 62.100 -0.266 0.000 1.135 100 T CB -0.223 68.371 68.868 -0.457 0.000 0.895 100 T HN 0.331 nan 8.240 nan 0.000 0.480 101 L N -0.199 120.960 121.223 -0.108 0.000 2.416 101 L HA 0.249 4.589 4.340 -0.000 0.000 0.216 101 L C 0.962 177.791 176.870 -0.067 0.000 1.098 101 L CA 0.438 55.243 54.840 -0.059 0.000 0.840 101 L CB 0.269 42.316 42.059 -0.019 0.000 0.981 101 L HN -0.112 nan 8.230 nan 0.000 0.462 102 R N -0.355 120.089 120.500 -0.094 0.000 2.681 102 R HA 0.245 4.585 4.340 -0.000 0.000 0.277 102 R C -2.082 174.153 176.300 -0.108 0.000 1.563 102 R CA -1.682 54.353 56.100 -0.107 0.000 1.673 102 R CB 0.220 30.427 30.300 -0.154 0.000 1.258 102 R HN -0.084 nan 8.270 nan 0.000 0.650 103 P HA -0.166 nan 4.420 nan 0.000 0.224 103 P C 0.831 178.087 177.300 -0.074 0.000 1.142 103 P CA 1.206 64.260 63.100 -0.078 0.000 0.778 103 P CB 0.271 31.933 31.700 -0.063 0.000 0.764 104 D N -1.332 119.021 120.400 -0.078 0.000 2.323 104 D HA -0.060 4.580 4.640 -0.000 0.000 0.209 104 D C 0.581 176.825 176.300 -0.093 0.000 0.973 104 D CA 0.433 54.392 54.000 -0.069 0.000 0.874 104 D CB -0.283 40.486 40.800 -0.052 0.000 0.930 104 D HN 0.198 nan 8.370 nan 0.000 0.521 105 L N 0.909 122.047 121.223 -0.141 0.000 2.334 105 L HA 0.349 4.689 4.340 -0.000 0.000 0.277 105 L C 0.700 177.491 176.870 -0.131 0.000 1.075 105 L CA -0.900 53.827 54.840 -0.188 0.000 0.804 105 L CB 1.681 43.535 42.059 -0.341 0.000 1.174 105 L HN -0.148 nan 8.230 nan 0.000 0.438 106 R N 3.627 124.060 120.500 -0.112 0.000 2.221 106 R HA 0.497 4.837 4.340 -0.000 0.000 0.327 106 R C -1.032 175.241 176.300 -0.045 0.000 1.033 106 R CA -0.389 55.657 56.100 -0.091 0.000 0.887 106 R CB 0.550 30.750 30.300 -0.167 0.000 1.057 106 R HN 0.584 nan 8.270 nan 0.000 0.455 107 I N 4.274 124.847 120.570 0.005 0.000 2.330 107 I HA 0.192 4.361 4.170 -0.000 0.000 0.289 107 I C -0.299 175.890 176.117 0.120 0.000 1.001 107 I CA -0.603 60.719 61.300 0.037 0.000 1.193 107 I CB 2.120 40.120 38.000 -0.000 0.000 1.345 107 I HN 0.584 nan 8.210 nan 0.000 0.461 108 T N 7.376 122.027 114.554 0.162 0.000 2.770 108 T HA 0.523 4.872 4.350 -0.000 0.000 0.297 108 T C 0.022 174.807 174.700 0.143 0.000 0.997 108 T CA -0.278 61.956 62.100 0.223 0.000 0.949 108 T CB 0.447 69.531 68.868 0.360 0.000 0.941 108 T HN 0.275 nan 8.240 nan 0.000 0.457 109 I N 3.483 124.106 120.570 0.088 0.000 2.315 109 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 109 I C -0.256 175.942 176.117 0.135 0.000 1.006 109 I CA -0.944 60.407 61.300 0.085 0.000 1.265 109 I CB 1.405 39.431 38.000 0.043 0.000 1.387 109 I HN 0.246 nan 8.210 nan 0.000 0.475 110 V N 5.463 125.452 119.914 0.125 0.000 2.347 110 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 110 V C -0.203 175.946 176.094 0.092 0.000 1.021 110 V CA -0.550 61.828 62.300 0.130 0.000 0.847 110 V CB 1.426 33.289 31.823 0.068 0.000 0.990 110 V HN 0.687 nan 8.190 nan 0.000 0.444 111 E N 3.971 124.239 120.200 0.113 0.000 2.165 111 E HA 0.694 5.043 4.350 -0.000 0.000 0.266 111 E C 0.667 177.324 176.600 0.094 0.000 0.889 111 E CA 0.010 56.466 56.400 0.094 0.000 0.756 111 E CB 1.880 31.643 29.700 0.105 0.000 1.131 111 E HN 0.613 nan 8.360 nan 0.000 0.411 112 A N 3.887 126.745 122.820 0.063 0.000 1.883 112 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 112 A C 1.322 178.954 177.584 0.079 0.000 1.186 112 A CA 1.403 53.474 52.037 0.056 0.000 0.624 112 A CB -1.033 17.982 19.000 0.025 0.000 0.822 112 A HN 0.623 nan 8.150 nan 0.000 0.444 113 G N -1.804 107.046 108.800 0.084 0.000 2.539 113 G HA2 0.376 4.336 3.960 -0.000 0.000 0.258 113 G HA3 0.376 4.336 3.960 -0.000 0.000 0.258 113 G C 0.868 175.825 174.900 0.096 0.000 1.202 113 G CA 0.094 45.246 45.100 0.087 0.000 0.851 113 G HN 0.136 nan 8.290 nan 0.000 0.556 114 V N 1.498 121.457 119.914 0.075 0.000 2.295 114 V HA -0.009 4.111 4.120 -0.000 0.000 0.246 114 V C 2.031 178.171 176.094 0.077 0.000 1.049 114 V CA 2.093 64.431 62.300 0.064 0.000 1.024 114 V CB -0.830 31.010 31.823 0.028 0.000 0.648 114 V HN 0.842 nan 8.190 nan 0.000 0.447 115 A N 1.717 124.585 122.820 0.081 0.000 2.301 115 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 115 A C -2.047 175.663 177.584 0.210 0.000 1.185 115 A CA -1.209 50.899 52.037 0.119 0.000 0.830 115 A CB 0.282 19.312 19.000 0.051 0.000 1.112 115 A HN 0.322 nan 8.150 nan 0.000 0.508 116 P HA 0.579 nan 4.420 nan 0.000 0.289 116 P C 0.648 178.148 177.300 0.334 0.000 1.301 116 P CA 0.700 63.938 63.100 0.230 0.000 0.787 116 P CB 1.292 33.087 31.700 0.159 0.000 1.224 117 G N -2.431 106.448 108.800 0.132 0.000 2.253 117 G HA2 0.005 3.965 3.960 -0.000 0.000 0.209 117 G HA3 0.005 3.965 3.960 -0.000 0.000 0.209 117 G C 0.696 175.563 174.900 -0.055 0.000 0.997 117 G CA 0.298 45.337 45.100 -0.102 0.000 0.640 117 G HN 0.925 nan 8.290 nan 0.000 0.496 118 G N -0.079 108.786 108.800 0.108 0.000 2.614 118 G HA2 0.143 4.103 3.960 -0.000 0.000 0.303 118 G HA3 0.143 4.103 3.960 -0.000 0.000 0.303 118 G C 1.417 176.409 174.900 0.152 0.000 1.270 118 G CA 1.732 46.900 45.100 0.113 0.000 0.988 118 G HN 1.929 nan 8.290 nan 0.000 0.551 119 G N 0.070 108.953 108.800 0.139 0.000 3.327 119 G HA2 0.558 4.518 3.960 -0.000 0.000 0.240 119 G HA3 0.558 4.518 3.960 -0.000 0.000 0.240 119 G C 0.894 175.974 174.900 0.300 0.000 1.222 119 G CA 1.217 46.435 45.100 0.196 0.000 0.871 119 G HN 1.732 nan 8.290 nan 0.000 0.525 120 A N -0.569 122.339 122.820 0.146 0.000 2.532 120 A HA 0.419 4.739 4.320 -0.000 0.000 0.273 120 A C 0.994 178.452 177.584 -0.209 0.000 1.342 120 A CA -0.584 51.460 52.037 0.012 0.000 0.929 120 A CB -0.361 18.619 19.000 -0.035 0.000 1.051 120 A HN 0.544 nan 8.150 nan 0.000 0.521 121 W N -0.822 120.571 121.300 0.154 0.000 3.107 121 W HA 0.465 5.125 4.660 -0.000 0.000 0.293 121 W C 0.232 176.885 176.519 0.222 0.000 1.239 121 W CA -0.172 57.264 57.345 0.152 0.000 1.653 121 W CB 0.421 29.952 29.460 0.118 0.000 1.068 121 W HN 0.125 nan 8.180 nan 0.000 0.615 122 L N -1.752 119.687 121.223 0.360 0.000 2.322 122 L HA 0.747 5.087 4.340 -0.000 0.000 0.252 122 L C 0.913 177.913 176.870 0.217 0.000 1.055 122 L CA -0.793 54.200 54.840 0.254 0.000 0.849 122 L CB 0.963 43.152 42.059 0.216 0.000 1.446 122 L HN -0.185 nan 8.230 nan 0.000 0.416 123 G N -0.926 107.974 108.800 0.167 0.000 3.365 123 G HA2 0.542 4.502 3.960 -0.000 0.000 0.185 123 G HA3 0.542 4.502 3.960 -0.000 0.000 0.185 123 G C -0.283 174.731 174.900 0.189 0.000 1.565 123 G CA 0.070 45.309 45.100 0.232 0.000 0.984 123 G HN 0.725 nan 8.290 nan 0.000 0.604 124 G N -1.769 107.112 108.800 0.136 0.000 2.400 124 G HA2 0.452 4.412 3.960 -0.000 0.000 0.333 124 G HA3 0.452 4.412 3.960 -0.000 0.000 0.333 124 G C 0.105 174.886 174.900 -0.198 0.000 1.143 124 G CA 0.180 45.293 45.100 0.023 0.000 0.914 124 G HN 0.852 nan 8.290 nan 0.000 0.480 125 Q N 0.301 119.940 119.800 -0.269 0.000 2.453 125 Q HA -0.198 4.141 4.340 -0.000 0.000 0.294 125 Q C 0.681 176.229 176.000 -0.755 0.000 1.295 125 Q CA 0.896 56.394 55.803 -0.507 0.000 0.853 125 Q CB -1.364 26.997 28.738 -0.628 0.000 1.193 125 Q HN 0.862 nan 8.270 nan 0.000 0.461 126 L N -3.341 117.666 121.223 -0.360 0.000 5.081 126 L HA -0.289 4.051 4.340 -0.000 0.000 0.423 126 L C 0.084 176.901 176.870 -0.089 0.000 1.019 126 L CA 0.804 55.525 54.840 -0.198 0.000 1.223 126 L CB -1.650 40.308 42.059 -0.168 0.000 1.940 126 L HN 0.293 nan 8.230 nan 0.000 0.675 127 F N -0.419 119.545 119.950 0.025 0.000 2.373 127 F HA 0.291 4.818 4.527 -0.000 0.000 0.302 127 F C 1.843 177.601 175.800 -0.071 0.000 1.247 127 F CA 0.280 58.273 58.000 -0.013 0.000 1.169 127 F CB 0.329 39.326 39.000 -0.005 0.000 1.309 127 F HN -0.235 nan 8.300 nan 0.000 0.537 128 S N -0.165 115.565 115.700 0.050 0.000 2.370 128 S HA 0.236 4.706 4.470 -0.000 0.000 0.214 128 S C 0.693 175.181 174.600 -0.186 0.000 1.033 128 S CA 0.278 58.284 58.200 -0.324 0.000 0.941 128 S CB -0.469 62.380 63.200 -0.585 0.000 0.886 128 S HN 0.696 nan 8.310 nan 0.000 0.521 129 A N 2.673 125.456 122.820 -0.062 0.000 2.600 129 A HA 0.022 4.342 4.320 -0.000 0.000 0.244 129 A C 0.067 177.672 177.584 0.034 0.000 1.016 129 A CA 0.682 52.724 52.037 0.009 0.000 0.778 129 A CB -0.620 18.405 19.000 0.043 0.000 0.920 129 A HN 0.571 nan 8.150 nan 0.000 0.513 130 M N 4.900 124.500 119.600 -0.001 0.000 2.061 130 M HA 0.471 4.951 4.480 -0.000 0.000 0.346 130 M C -1.270 175.048 176.300 0.031 0.000 1.112 130 M CA -0.397 54.865 55.300 -0.063 0.000 1.021 130 M CB 0.733 33.147 32.600 -0.310 0.000 1.530 130 M HN 0.370 nan 8.290 nan 0.000 0.437 131 V N 7.161 127.152 119.914 0.128 0.000 2.407 131 V HA 0.440 4.560 4.120 -0.000 0.000 0.278 131 V C -0.022 176.136 176.094 0.107 0.000 1.037 131 V CA -0.191 62.182 62.300 0.121 0.000 0.900 131 V CB 1.490 33.345 31.823 0.053 0.000 0.983 131 V HN 0.916 nan 8.190 nan 0.000 0.459 132 M N 5.317 124.961 119.600 0.074 0.000 2.197 132 M HA 0.512 4.992 4.480 -0.000 0.000 0.301 132 M C -0.417 175.911 176.300 0.046 0.000 0.987 132 M CA -0.553 54.760 55.300 0.020 0.000 0.921 132 M CB 2.393 34.955 32.600 -0.064 0.000 1.569 132 M HN 0.545 nan 8.290 nan 0.000 0.431 133 R N 2.243 122.762 120.500 0.032 0.000 2.390 133 R HA 0.328 4.668 4.340 -0.000 0.000 0.291 133 R C -0.233 176.074 176.300 0.012 0.000 1.070 133 R CA -0.387 55.745 56.100 0.055 0.000 1.014 133 R CB 1.026 31.337 30.300 0.020 0.000 1.007 133 R HN 0.513 nan 8.270 nan 0.000 0.466 134 K N 3.135 123.543 120.400 0.014 0.000 2.336 134 K HA 0.032 4.352 4.320 -0.000 0.000 0.262 134 K C -1.426 175.170 176.600 -0.006 0.000 0.992 134 K CA -0.983 55.295 56.287 -0.015 0.000 0.927 134 K CB 0.348 32.839 32.500 -0.015 0.000 0.956 134 K HN 0.446 nan 8.250 nan 0.000 0.495 135 P HA 0.039 nan 4.420 nan 0.000 0.255 135 P C 0.266 177.564 177.300 -0.004 0.000 1.357 135 P CA 0.241 63.337 63.100 -0.007 0.000 0.839 135 P CB 0.125 31.828 31.700 0.005 0.000 1.356 136 A N 1.708 124.518 122.820 -0.017 0.000 2.186 136 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 136 A C 1.918 179.502 177.584 -0.001 0.000 1.159 136 A CA 1.620 53.655 52.037 -0.004 0.000 0.680 136 A CB -0.859 18.120 19.000 -0.034 0.000 0.787 136 A HN 0.345 nan 8.150 nan 0.000 0.467 137 D N 0.016 120.362 120.400 -0.090 0.000 2.269 137 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 137 D C 1.660 177.941 176.300 -0.031 0.000 0.963 137 D CA 1.268 55.139 54.000 -0.214 0.000 0.864 137 D CB -0.764 39.803 40.800 -0.390 0.000 0.936 137 D HN 0.271 nan 8.370 nan 0.000 0.505 138 V N 0.569 120.506 119.914 0.039 0.000 2.332 138 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 138 V C 2.323 178.489 176.094 0.119 0.000 1.055 138 V CA 1.508 63.858 62.300 0.082 0.000 1.038 138 V CB -0.928 30.946 31.823 0.084 0.000 0.651 138 V HN 0.076 nan 8.190 nan 0.000 0.450 139 F N 0.303 120.260 119.950 0.012 0.000 2.186 139 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 139 F C 1.977 177.800 175.800 0.038 0.000 1.090 139 F CA 1.447 59.465 58.000 0.029 0.000 1.307 139 F CB -0.174 38.847 39.000 0.037 0.000 1.019 139 F HN 0.033 nan 8.300 nan 0.000 0.489 140 L N -0.392 120.862 121.223 0.052 0.000 2.156 140 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 140 L C 1.922 178.806 176.870 0.024 0.000 1.095 140 L CA 1.003 55.871 54.840 0.046 0.000 0.770 140 L CB -0.743 41.407 42.059 0.151 0.000 0.914 140 L HN 0.028 nan 8.230 nan 0.000 0.439 141 D N -0.137 120.304 120.400 0.068 0.000 2.183 141 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 141 D C 2.028 178.297 176.300 -0.052 0.000 0.969 141 D CA 0.970 55.005 54.000 0.058 0.000 0.842 141 D CB 0.116 40.971 40.800 0.091 0.000 0.957 141 D HN 0.302 nan 8.370 nan 0.000 0.484 142 E N 0.946 121.063 120.200 -0.138 0.000 2.072 142 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 142 E C 1.806 178.224 176.600 -0.302 0.000 0.985 142 E CA 0.966 57.257 56.400 -0.181 0.000 0.801 142 E CB 0.005 29.586 29.700 -0.199 0.000 0.750 142 E HN 0.196 nan 8.360 nan 0.000 0.452 143 V N -2.413 117.177 119.914 -0.539 0.000 3.633 143 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 143 V C 1.159 177.075 176.094 -0.296 0.000 1.305 143 V CA 0.290 62.229 62.300 -0.601 0.000 1.153 143 V CB -0.623 30.663 31.823 -0.896 0.000 0.950 143 V HN 0.322 nan 8.190 nan 0.000 0.432 144 G N 0.424 109.117 108.800 -0.178 0.000 2.333 144 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.296 144 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.296 144 G C -0.239 174.622 174.900 -0.065 0.000 1.059 144 G CA 0.266 45.310 45.100 -0.094 0.000 1.050 144 G HN 0.951 nan 8.290 nan 0.000 0.508 145 V N 2.514 122.419 119.914 -0.015 0.000 2.378 145 V HA 0.497 4.617 4.120 -0.000 0.000 0.288 145 V C -1.062 175.100 176.094 0.114 0.000 1.016 145 V CA -1.400 60.932 62.300 0.053 0.000 0.840 145 V CB 1.983 33.883 31.823 0.128 0.000 0.994 145 V HN 0.390 nan 8.190 nan 0.000 0.431 146 P HA 0.284 nan 4.420 nan 0.000 0.271 146 P C -1.450 175.895 177.300 0.074 0.000 1.233 146 P CA 0.207 63.274 63.100 -0.055 0.000 0.789 146 P CB 0.726 32.385 31.700 -0.067 0.000 0.951 147 Y N -3.624 116.681 120.300 0.008 0.000 2.741 147 Y HA 0.519 5.069 4.550 -0.000 0.000 0.339 147 Y C -1.283 174.613 175.900 -0.007 0.000 1.226 147 Y CA -1.285 56.820 58.100 0.008 0.000 1.072 147 Y CB 0.526 38.992 38.460 0.011 0.000 1.331 147 Y HN 0.269 nan 8.280 nan 0.000 0.453 148 E N 1.511 121.853 120.200 0.237 0.000 2.151 148 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 148 E C -1.478 175.228 176.600 0.175 0.000 0.936 148 E CA -0.989 55.484 56.400 0.121 0.000 0.777 148 E CB 1.509 31.242 29.700 0.056 0.000 1.108 148 E HN 0.490 nan 8.360 nan 0.000 0.401 149 D N 2.779 123.266 120.400 0.146 0.000 2.312 149 D HA 0.012 4.652 4.640 -0.000 0.000 0.252 149 D C -0.068 176.165 176.300 -0.111 0.000 1.150 149 D CA 0.148 54.189 54.000 0.068 0.000 0.870 149 D CB 0.890 41.752 40.800 0.103 0.000 1.153 149 D HN 0.355 nan 8.370 nan 0.000 0.457 150 E N 2.290 122.298 120.200 -0.319 0.000 2.624 150 E HA 0.257 4.607 4.350 -0.000 0.000 0.210 150 E C 1.026 177.382 176.600 -0.407 0.000 0.997 150 E CA -0.058 56.055 56.400 -0.479 0.000 0.999 150 E CB 0.826 29.904 29.700 -1.036 0.000 1.040 150 E HN 0.794 nan 8.360 nan 0.000 0.469 151 G N 2.101 110.762 108.800 -0.233 0.000 3.299 151 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.251 151 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.251 151 G C 0.604 175.457 174.900 -0.078 0.000 1.741 151 G CA 0.096 45.126 45.100 -0.117 0.000 1.151 151 G HN 0.232 nan 8.290 nan 0.000 0.561 152 D N 0.901 121.298 120.400 -0.006 0.000 2.347 152 D HA 0.261 4.901 4.640 -0.000 0.000 0.215 152 D C 0.936 177.322 176.300 0.144 0.000 0.976 152 D CA 1.815 55.866 54.000 0.084 0.000 0.884 152 D CB 0.085 40.972 40.800 0.144 0.000 0.915 152 D HN 0.637 nan 8.370 nan 0.000 0.526 153 Y N -1.437 118.850 120.300 -0.022 0.000 2.715 153 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 153 Y C -0.680 175.193 175.900 -0.045 0.000 1.197 153 Y CA -1.639 56.436 58.100 -0.042 0.000 1.079 153 Y CB 0.887 39.331 38.460 -0.027 0.000 1.298 153 Y HN -0.237 nan 8.280 nan 0.000 0.477 154 V N -1.308 118.606 119.914 -0.000 0.000 3.160 154 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 154 V C -1.580 174.576 176.094 0.104 0.000 1.181 154 V CA -1.254 60.998 62.300 -0.080 0.000 1.047 154 V CB 1.536 33.164 31.823 -0.325 0.000 1.068 154 V HN 0.845 nan 8.190 nan 0.000 0.441 155 V N 1.699 121.687 119.914 0.124 0.000 2.482 155 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 155 V C -0.250 175.934 176.094 0.149 0.000 1.026 155 V CA -0.515 61.874 62.300 0.148 0.000 0.856 155 V CB 1.627 33.544 31.823 0.156 0.000 1.001 155 V HN 0.807 nan 8.190 nan 0.000 0.424 156 V N 5.079 125.059 119.914 0.111 0.000 2.432 156 V HA 0.232 4.352 4.120 -0.000 0.000 0.271 156 V C 1.617 177.774 176.094 0.104 0.000 1.046 156 V CA -0.306 62.068 62.300 0.123 0.000 0.945 156 V CB 0.967 32.844 31.823 0.090 0.000 0.992 156 V HN 0.890 nan 8.190 nan 0.000 0.471 157 K N 1.884 122.352 120.400 0.113 0.000 2.081 157 K HA -0.242 4.078 4.320 -0.000 0.000 0.222 157 K C 0.729 177.412 176.600 0.139 0.000 1.055 157 K CA 2.004 58.358 56.287 0.112 0.000 0.954 157 K CB -0.077 32.492 32.500 0.115 0.000 0.732 157 K HN 0.763 nan 8.250 nan 0.000 0.458 158 H N -3.020 116.087 119.070 0.063 0.000 2.894 158 H HA 0.299 4.854 4.556 -0.000 0.000 0.367 158 H C -0.038 175.318 175.328 0.047 0.000 1.144 158 H CA 0.224 56.314 56.048 0.071 0.000 1.180 158 H CB 2.146 31.965 29.762 0.094 0.000 1.758 158 H HN 0.098 nan 8.280 nan 0.000 0.541 159 A N 3.576 126.582 122.820 0.311 0.000 1.978 159 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 159 A C 2.203 179.894 177.584 0.178 0.000 1.170 159 A CA 1.814 53.903 52.037 0.086 0.000 0.636 159 A CB -0.758 18.192 19.000 -0.084 0.000 0.810 159 A HN 0.728 nan 8.150 nan 0.000 0.448 160 A N -0.765 122.296 122.820 0.402 0.000 2.070 160 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 160 A C 2.036 179.684 177.584 0.106 0.000 1.159 160 A CA 1.626 53.805 52.037 0.238 0.000 0.656 160 A CB -0.449 18.594 19.000 0.072 0.000 0.800 160 A HN 0.597 nan 8.150 nan 0.000 0.453 161 L N -1.525 119.761 121.223 0.105 0.000 2.044 161 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 161 L C 2.150 179.045 176.870 0.041 0.000 1.075 161 L CA 2.150 57.034 54.840 0.073 0.000 0.747 161 L CB -0.891 41.228 42.059 0.101 0.000 0.903 161 L HN 0.454 nan 8.230 nan 0.000 0.435 162 F N 0.074 119.978 119.950 -0.077 0.000 2.069 162 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 162 F C 2.265 177.966 175.800 -0.165 0.000 1.113 162 F CA 2.403 60.335 58.000 -0.113 0.000 1.214 162 F CB -0.902 38.012 39.000 -0.144 0.000 0.978 162 F HN 0.075 nan 8.300 nan 0.000 0.474 163 T N 0.103 114.457 114.554 -0.333 0.000 2.708 163 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 163 T C 2.268 176.693 174.700 -0.458 0.000 1.037 163 T CA 1.960 63.704 62.100 -0.592 0.000 1.146 163 T CB -0.739 67.579 68.868 -0.916 0.000 0.865 163 T HN 0.520 nan 8.240 nan 0.000 0.435 164 S N 1.113 116.665 115.700 -0.247 0.000 2.368 164 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 164 S C 2.165 176.708 174.600 -0.096 0.000 1.029 164 S CA 1.580 59.764 58.200 -0.026 0.000 0.988 164 S CB -1.069 62.207 63.200 0.126 0.000 0.838 164 S HN 0.446 nan 8.310 nan 0.000 0.462 165 T N 2.540 117.000 114.554 -0.157 0.000 2.668 165 T HA -0.021 4.329 4.350 -0.000 0.000 0.262 165 T C 1.976 176.537 174.700 -0.232 0.000 1.045 165 T CA 1.516 63.517 62.100 -0.164 0.000 1.152 165 T CB -0.773 68.001 68.868 -0.156 0.000 0.864 165 T HN 0.263 nan 8.240 nan 0.000 0.419 166 V N 1.687 121.354 119.914 -0.411 0.000 2.252 166 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 166 V C 2.486 178.460 176.094 -0.200 0.000 1.056 166 V CA 1.617 63.671 62.300 -0.410 0.000 1.022 166 V CB -0.827 30.600 31.823 -0.660 0.000 0.641 166 V HN 0.283 nan 8.190 nan 0.000 0.445 167 L N 0.291 121.395 121.223 -0.198 0.000 1.997 167 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 167 L C 2.753 179.604 176.870 -0.031 0.000 1.074 167 L CA 2.558 57.348 54.840 -0.082 0.000 0.763 167 L CB -1.002 41.024 42.059 -0.055 0.000 0.890 167 L HN 0.416 nan 8.230 nan 0.000 0.434 168 S N -1.049 114.630 115.700 -0.036 0.000 2.365 168 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 168 S C 2.061 176.660 174.600 -0.000 0.000 1.039 168 S CA 1.827 60.020 58.200 -0.012 0.000 1.033 168 S CB -0.250 62.940 63.200 -0.017 0.000 0.887 168 S HN 0.526 nan 8.310 nan 0.000 0.447 169 K N 0.176 120.575 120.400 -0.001 0.000 2.097 169 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 169 K C 2.109 178.766 176.600 0.096 0.000 1.050 169 K CA 1.356 57.678 56.287 0.059 0.000 0.938 169 K CB -0.375 32.181 32.500 0.093 0.000 0.718 169 K HN 0.292 nan 8.250 nan 0.000 0.442 170 V N 2.025 121.998 119.914 0.098 0.000 2.270 170 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 170 V C 2.205 178.313 176.094 0.023 0.000 1.043 170 V CA 1.516 63.865 62.300 0.082 0.000 1.014 170 V CB -0.407 31.465 31.823 0.082 0.000 0.645 170 V HN 0.263 nan 8.190 nan 0.000 0.447 171 L N -0.334 120.896 121.223 0.012 0.000 2.353 171 L HA -0.225 4.115 4.340 -0.000 0.000 0.220 171 L C 2.559 179.423 176.870 -0.010 0.000 1.133 171 L CA 1.293 56.129 54.840 -0.007 0.000 0.798 171 L CB -0.560 41.497 42.059 -0.004 0.000 0.922 171 L HN 0.442 nan 8.230 nan 0.000 0.445 172 Q N -0.471 119.328 119.800 -0.001 0.000 2.230 172 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 172 Q C 0.450 176.441 176.000 -0.014 0.000 0.963 172 Q CA 0.245 56.045 55.803 -0.004 0.000 0.866 172 Q CB 0.144 28.883 28.738 0.003 0.000 0.931 172 Q HN 0.307 nan 8.270 nan 0.000 0.452 173 R N 2.166 122.654 120.500 -0.020 0.000 2.502 173 R HA -0.036 4.304 4.340 -0.000 0.000 0.292 173 R C -1.607 174.674 176.300 -0.032 0.000 0.998 173 R CA -0.621 55.458 56.100 -0.036 0.000 1.056 173 R CB -0.156 30.112 30.300 -0.053 0.000 0.939 173 R HN 0.184 nan 8.270 nan 0.000 0.411 174 P HA -0.101 nan 4.420 nan 0.000 0.226 174 P C 0.254 177.540 177.300 -0.024 0.000 1.153 174 P CA 0.993 64.078 63.100 -0.025 0.000 0.777 174 P CB 0.289 31.975 31.700 -0.025 0.000 0.794 175 N N -0.441 118.241 118.700 -0.031 0.000 2.235 175 N HA 0.064 4.804 4.740 -0.000 0.000 0.209 175 N C -0.132 175.374 175.510 -0.005 0.000 1.122 175 N CA -0.153 52.880 53.050 -0.028 0.000 0.845 175 N CB 0.074 38.530 38.487 -0.052 0.000 1.004 175 N HN -0.029 nan 8.380 nan 0.000 0.499 176 V N 0.750 120.658 119.914 -0.010 0.000 2.581 176 V HA 0.434 4.554 4.120 -0.000 0.000 0.303 176 V C -0.290 175.775 176.094 -0.048 0.000 1.041 176 V CA -0.753 61.540 62.300 -0.011 0.000 0.907 176 V CB 1.744 33.552 31.823 -0.026 0.000 0.994 176 V HN 0.160 nan 8.190 nan 0.000 0.442 177 K N 3.850 124.188 120.400 -0.103 0.000 2.507 177 K HA 0.614 4.933 4.320 -0.000 0.000 0.251 177 K C -1.728 174.637 176.600 -0.392 0.000 0.943 177 K CA -0.513 55.559 56.287 -0.358 0.000 0.794 177 K CB 1.638 33.674 32.500 -0.773 0.000 1.188 177 K HN 0.496 nan 8.250 nan 0.000 0.428 178 L N 5.379 126.378 121.223 -0.373 0.000 2.262 178 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 178 L C -1.597 175.110 176.870 -0.272 0.000 1.035 178 L CA -0.061 54.646 54.840 -0.222 0.000 0.820 178 L CB 0.149 42.160 42.059 -0.081 0.000 1.204 178 L HN 0.613 nan 8.230 nan 0.000 0.424 179 F N 5.381 125.330 119.950 -0.002 0.000 2.395 179 F HA 0.364 4.891 4.527 -0.000 0.000 0.347 179 F C 0.593 176.458 175.800 0.109 0.000 1.157 179 F CA -0.896 57.138 58.000 0.057 0.000 1.272 179 F CB -0.356 38.639 39.000 -0.009 0.000 1.607 179 F HN 0.606 nan 8.300 nan 0.000 0.571 180 N N 0.897 119.760 118.700 0.272 0.000 2.381 180 N HA 0.384 5.124 4.740 -0.000 0.000 0.254 180 N C 0.860 176.529 175.510 0.264 0.000 1.264 180 N CA 0.335 53.514 53.050 0.215 0.000 0.942 180 N CB 0.923 39.501 38.487 0.151 0.000 1.190 180 N HN 0.507 nan 8.380 nan 0.000 0.495 181 A N -1.981 120.960 122.820 0.202 0.000 2.899 181 A HA -0.160 4.160 4.320 -0.000 0.000 0.257 181 A C -0.088 177.676 177.584 0.300 0.000 1.335 181 A CA 1.298 53.463 52.037 0.213 0.000 0.924 181 A CB -2.483 16.632 19.000 0.191 0.000 1.105 181 A HN 0.822 nan 8.150 nan 0.000 0.765 182 T N 1.113 115.807 114.554 0.234 0.000 2.812 182 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 182 T C -0.089 174.638 174.700 0.045 0.000 0.990 182 T CA 0.313 62.503 62.100 0.150 0.000 0.960 182 T CB 1.675 70.606 68.868 0.105 0.000 0.948 182 T HN 0.398 nan 8.240 nan 0.000 0.438 183 T N 2.237 116.783 114.554 -0.012 0.000 2.859 183 T HA 0.451 4.801 4.350 -0.000 0.000 0.281 183 T C 0.071 174.666 174.700 -0.176 0.000 1.005 183 T CA -0.564 61.485 62.100 -0.086 0.000 1.025 183 T CB 1.320 70.145 68.868 -0.072 0.000 0.977 183 T HN 0.331 nan 8.240 nan 0.000 0.458 184 V N 3.949 123.682 119.914 -0.301 0.000 2.339 184 V HA 0.137 4.257 4.120 -0.000 0.000 0.261 184 V C 1.244 176.919 176.094 -0.698 0.000 1.058 184 V CA 0.031 62.080 62.300 -0.419 0.000 0.897 184 V CB 0.346 31.906 31.823 -0.438 0.000 1.052 184 V HN 0.921 nan 8.190 nan 0.000 0.480 185 E N 2.401 122.403 120.200 -0.330 0.000 2.170 185 E HA 0.021 4.370 4.350 -0.000 0.000 0.191 185 E C 0.396 177.070 176.600 0.123 0.000 0.981 185 E CA 0.544 56.856 56.400 -0.146 0.000 0.830 185 E CB 0.487 30.194 29.700 0.012 0.000 0.775 185 E HN 0.739 nan 8.360 nan 0.000 0.470 186 D N -1.138 119.337 120.400 0.125 0.000 2.825 186 D HA 0.378 5.018 4.640 -0.000 0.000 0.327 186 D C -1.403 175.040 176.300 0.239 0.000 1.277 186 D CA -0.526 53.669 54.000 0.324 0.000 0.950 186 D CB 1.276 42.173 40.800 0.162 0.000 1.438 186 D HN -0.145 nan 8.370 nan 0.000 0.526 187 L N 0.869 122.203 121.223 0.185 0.000 2.323 187 L HA 0.560 4.900 4.340 -0.000 0.000 0.265 187 L C -0.269 176.641 176.870 0.067 0.000 1.012 187 L CA -0.947 53.968 54.840 0.126 0.000 0.820 187 L CB 2.281 44.416 42.059 0.126 0.000 1.334 187 L HN 0.314 nan 8.230 nan 0.000 0.427 188 I N 1.192 121.791 120.570 0.048 0.000 2.315 188 I HA 0.293 4.462 4.170 -0.000 0.000 0.291 188 I C 0.149 176.282 176.117 0.028 0.000 1.006 188 I CA -0.184 61.133 61.300 0.029 0.000 1.265 188 I CB 1.606 39.617 38.000 0.019 0.000 1.387 188 I HN 0.636 nan 8.210 nan 0.000 0.475 189 T N 4.204 118.772 114.554 0.022 0.000 2.940 189 T HA 0.704 5.054 4.350 -0.000 0.000 0.288 189 T C -0.194 174.515 174.700 0.015 0.000 1.033 189 T CA -0.987 61.125 62.100 0.019 0.000 1.033 189 T CB 2.393 71.272 68.868 0.018 0.000 1.079 189 T HN 0.411 nan 8.240 nan 0.000 0.496 190 R N 0.597 121.107 120.500 0.017 0.000 2.799 190 R HA 0.476 4.816 4.340 -0.000 0.000 0.270 190 R C -0.920 175.397 176.300 0.030 0.000 1.010 190 R CA -0.938 55.173 56.100 0.018 0.000 0.916 190 R CB 2.077 32.386 30.300 0.014 0.000 1.228 190 R HN 0.703 nan 8.270 nan 0.000 0.469 191 K N 0.836 121.258 120.400 0.037 0.000 2.174 191 K HA 0.276 4.596 4.320 -0.000 0.000 0.275 191 K C 0.019 176.698 176.600 0.131 0.000 1.015 191 K CA -0.192 56.129 56.287 0.057 0.000 0.933 191 K CB 0.645 33.164 32.500 0.032 0.000 1.025 191 K HN 0.605 nan 8.250 nan 0.000 0.463 210 K N 1.026 121.437 120.400 0.019 0.000 2.326 210 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 210 K C 0.189 176.827 176.600 0.062 0.000 1.018 210 K CA 0.237 56.556 56.287 0.052 0.000 0.962 210 K CB 0.829 33.390 32.500 0.103 0.000 0.953 210 K HN 0.992 nan 8.250 nan 0.000 0.475 211 V N 0.965 120.908 119.914 0.048 0.000 3.001 211 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 211 V C -1.065 175.048 176.094 0.032 0.000 1.099 211 V CA -1.171 61.154 62.300 0.041 0.000 0.989 211 V CB 1.778 33.615 31.823 0.024 0.000 1.040 211 V HN 0.929 nan 8.190 nan 0.000 0.434 212 R N 2.332 122.848 120.500 0.027 0.000 2.637 212 R HA 0.674 5.013 4.340 -0.000 0.000 0.291 212 R C -1.241 175.068 176.300 0.015 0.000 0.963 212 R CA -0.863 55.244 56.100 0.013 0.000 0.901 212 R CB 1.679 31.979 30.300 0.001 0.000 1.160 212 R HN 0.768 nan 8.270 nan 0.000 0.457 213 I N 3.560 124.140 120.570 0.017 0.000 2.371 213 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 213 I C 0.542 176.673 176.117 0.023 0.000 1.028 213 I CA -0.132 61.184 61.300 0.026 0.000 1.345 213 I CB 1.115 39.137 38.000 0.036 0.000 1.407 213 I HN 0.876 nan 8.210 nan 0.000 0.501 214 A N 4.442 127.276 122.820 0.023 0.000 2.594 214 A HA 0.719 5.039 4.320 -0.000 0.000 0.292 214 A C 0.512 178.110 177.584 0.023 0.000 1.026 214 A CA 0.250 52.297 52.037 0.017 0.000 0.983 214 A CB 0.097 19.101 19.000 0.007 0.000 1.233 214 A HN 0.982 nan 8.150 nan 0.000 0.519 215 G N -1.157 107.663 108.800 0.033 0.000 2.359 215 G HA2 0.520 4.480 3.960 -0.000 0.000 0.293 215 G HA3 0.520 4.480 3.960 -0.000 0.000 0.293 215 G C -1.162 173.760 174.900 0.037 0.000 1.300 215 G CA 0.214 45.333 45.100 0.031 0.000 0.888 215 G HN 1.529 nan 8.290 nan 0.000 0.541 216 V N -2.479 117.446 119.914 0.020 0.000 2.789 216 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 216 V C -0.162 175.919 176.094 -0.023 0.000 1.073 216 V CA -1.106 61.201 62.300 0.012 0.000 0.921 216 V CB 1.535 33.357 31.823 -0.003 0.000 1.009 216 V HN 1.139 nan 8.190 nan 0.000 0.426 217 V N 4.146 124.049 119.914 -0.019 0.000 2.406 217 V HA 0.611 4.731 4.120 -0.000 0.000 0.272 217 V C 0.867 176.907 176.094 -0.091 0.000 1.043 217 V CA 0.575 62.849 62.300 -0.042 0.000 0.915 217 V CB 0.971 32.791 31.823 -0.006 0.000 0.988 217 V HN 1.229 nan 8.190 nan 0.000 0.466 218 T N 1.851 116.330 114.554 -0.125 0.000 2.940 218 T HA 0.723 5.073 4.350 -0.000 0.000 0.288 218 T C -0.547 174.042 174.700 -0.186 0.000 1.045 218 T CA -0.796 61.200 62.100 -0.173 0.000 1.018 218 T CB 2.422 71.148 68.868 -0.236 0.000 1.151 218 T HN 0.533 nan 8.240 nan 0.000 0.529 219 N N -1.111 117.466 118.700 -0.205 0.000 3.127 219 N HA 0.198 4.938 4.740 -0.000 0.000 0.239 219 N C -1.932 173.491 175.510 -0.143 0.000 1.407 219 N CA -0.785 52.140 53.050 -0.208 0.000 0.891 219 N CB 1.221 39.689 38.487 -0.031 0.000 1.447 219 N HN 0.847 nan 8.380 nan 0.000 0.507 220 W N 1.373 122.675 121.300 0.004 0.000 2.264 220 W HA 0.085 4.745 4.660 -0.000 0.000 0.331 220 W C 1.760 178.268 176.519 -0.018 0.000 1.364 220 W CA -0.302 57.045 57.345 0.003 0.000 1.253 220 W CB 0.359 29.822 29.460 0.005 0.000 1.215 220 W HN 0.472 nan 8.180 nan 0.000 0.561 221 T N 2.821 117.518 114.554 0.239 0.000 2.653 221 T HA -0.288 4.061 4.350 -0.000 0.000 0.268 221 T C 1.871 176.606 174.700 0.059 0.000 1.035 221 T CA 1.384 63.546 62.100 0.102 0.000 1.154 221 T CB -0.349 68.572 68.868 0.089 0.000 0.862 221 T HN 0.411 nan 8.240 nan 0.000 0.441 222 L N 0.706 121.987 121.223 0.097 0.000 2.187 222 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 222 L C 2.545 179.464 176.870 0.083 0.000 1.100 222 L CA 0.847 55.739 54.840 0.087 0.000 0.765 222 L CB -0.562 41.554 42.059 0.096 0.000 0.904 222 L HN 0.204 nan 8.230 nan 0.000 0.437 223 V N -1.587 118.374 119.914 0.079 0.000 2.323 223 V HA -0.206 3.913 4.120 -0.000 0.000 0.244 223 V C 2.454 178.330 176.094 -0.363 0.000 1.041 223 V CA 1.744 64.030 62.300 -0.022 0.000 1.025 223 V CB -0.253 31.634 31.823 0.106 0.000 0.656 223 V HN 0.351 nan 8.190 nan 0.000 0.451 224 S N 0.056 115.610 115.700 -0.243 0.000 2.402 224 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 224 S C 1.744 176.150 174.600 -0.323 0.000 1.030 224 S CA 1.744 59.781 58.200 -0.272 0.000 1.003 224 S CB -0.361 62.809 63.200 -0.051 0.000 0.813 224 S HN 0.525 nan 8.310 nan 0.000 0.477 225 M N 0.296 119.701 119.600 -0.324 0.000 2.561 225 M HA 0.084 4.564 4.480 -0.000 0.000 0.238 225 M C -0.003 175.848 176.300 -0.749 0.000 1.131 225 M CA 0.721 55.745 55.300 -0.460 0.000 1.046 225 M CB 0.125 32.427 32.600 -0.498 0.000 1.532 225 M HN 0.200 nan 8.290 nan 0.000 0.497 226 H N -1.422 117.540 119.070 -0.180 0.000 2.790 226 H HA 0.218 4.774 4.556 -0.000 0.000 0.232 226 H C 0.093 175.374 175.328 -0.079 0.000 1.313 226 H CA -0.240 55.749 56.048 -0.098 0.000 1.011 226 H CB -0.030 29.695 29.762 -0.062 0.000 2.105 226 H HN 0.211 nan 8.280 nan 0.000 0.580 227 H N 0.889 120.011 119.070 0.087 0.000 2.689 227 H HA 0.025 4.581 4.556 -0.000 0.000 0.290 227 H C 0.095 175.464 175.328 0.068 0.000 1.089 227 H CA 0.414 56.505 56.048 0.071 0.000 1.194 227 H CB 0.254 30.044 29.762 0.046 0.000 1.289 227 H HN 0.519 nan 8.280 nan 0.000 0.616 228 D N -1.107 119.395 120.400 0.171 0.000 2.266 228 D HA -0.026 4.614 4.640 -0.000 0.000 0.304 228 D C 0.362 176.723 176.300 0.103 0.000 1.080 228 D CA 0.021 54.094 54.000 0.122 0.000 0.850 228 D CB -0.102 40.761 40.800 0.105 0.000 1.515 228 D HN 0.227 nan 8.370 nan 0.000 0.531 229 D N 1.092 121.566 120.400 0.124 0.000 2.413 229 D HA 0.147 4.787 4.640 -0.000 0.000 0.237 229 D C 0.465 176.785 176.300 0.034 0.000 1.171 229 D CA 0.566 54.603 54.000 0.063 0.000 0.839 229 D CB 0.398 41.206 40.800 0.014 0.000 0.950 229 D HN -0.035 nan 8.370 nan 0.000 0.499 230 Q N -1.240 118.598 119.800 0.062 0.000 2.975 230 Q HA 0.250 4.590 4.340 -0.000 0.000 0.324 230 Q C -0.643 175.398 176.000 0.069 0.000 0.830 230 Q CA -0.535 55.301 55.803 0.054 0.000 0.818 230 Q CB 0.582 29.355 28.738 0.059 0.000 1.440 230 Q HN 0.018 nan 8.270 nan 0.000 0.475 234 D N 4.870 125.300 120.400 0.049 0.000 2.449 234 D HA 0.275 4.915 4.640 -0.000 0.000 0.236 234 D C -1.895 174.411 176.300 0.009 0.000 1.149 234 D CA -0.136 53.870 54.000 0.011 0.000 0.878 234 D CB 0.687 41.487 40.800 -0.001 0.000 1.198 234 D HN 0.257 nan 8.370 nan 0.000 0.446 235 P HA 0.208 nan 4.420 nan 0.000 0.281 235 P C -0.261 176.993 177.300 -0.076 0.000 1.281 235 P CA -0.594 62.477 63.100 -0.048 0.000 0.811 235 P CB 1.224 32.900 31.700 -0.040 0.000 1.154 236 N N -1.148 117.476 118.700 -0.126 0.000 2.725 236 N HA 0.518 5.258 4.740 -0.000 0.000 0.312 236 N C -0.896 174.547 175.510 -0.112 0.000 1.295 236 N CA -0.264 52.709 53.050 -0.128 0.000 0.914 236 N CB 1.058 39.429 38.487 -0.194 0.000 1.177 236 N HN 0.573 nan 8.380 nan 0.000 0.601 237 T N -2.024 112.469 114.554 -0.103 0.000 2.883 237 T HA 0.715 5.065 4.350 -0.000 0.000 0.296 237 T C -0.637 174.014 174.700 -0.081 0.000 1.117 237 T CA -0.707 61.346 62.100 -0.078 0.000 1.006 237 T CB 0.811 69.652 68.868 -0.044 0.000 1.191 237 T HN 0.314 nan 8.240 nan 0.000 0.508 238 I N 1.930 122.467 120.570 -0.055 0.000 2.563 238 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 238 I C -1.203 174.912 176.117 -0.004 0.000 1.123 238 I CA -0.911 60.369 61.300 -0.034 0.000 1.059 238 I CB 1.899 39.877 38.000 -0.037 0.000 1.229 238 I HN 0.645 nan 8.210 nan 0.000 0.442 239 N N 4.980 123.681 118.700 0.002 0.000 2.499 239 N HA 0.789 5.529 4.740 -0.000 0.000 0.281 239 N C -0.591 174.933 175.510 0.023 0.000 1.098 239 N CA -0.296 52.760 53.050 0.009 0.000 0.979 239 N CB 1.838 40.326 38.487 0.002 0.000 1.121 239 N HN 0.717 nan 8.380 nan 0.000 0.466 240 A N 2.165 125.004 122.820 0.032 0.000 2.605 240 A HA 0.513 4.832 4.320 -0.000 0.000 0.294 240 A C -2.254 175.358 177.584 0.048 0.000 1.062 240 A CA -0.994 51.076 52.037 0.054 0.000 0.682 240 A CB 1.288 20.334 19.000 0.077 0.000 1.278 240 A HN 0.484 nan 8.150 nan 0.000 0.410 241 P HA 0.029 nan 4.420 nan 0.000 0.217 241 P C 0.545 177.877 177.300 0.052 0.000 1.154 241 P CA 1.229 64.334 63.100 0.008 0.000 0.841 241 P CB 0.304 31.942 31.700 -0.104 0.000 0.788 242 V N 0.135 120.128 119.914 0.132 0.000 2.656 242 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 242 V C -1.270 174.886 176.094 0.104 0.000 1.051 242 V CA -1.159 61.216 62.300 0.125 0.000 0.893 242 V CB 1.691 33.628 31.823 0.191 0.000 0.999 242 V HN -0.262 nan 8.190 nan 0.000 0.426 243 I N 7.319 127.937 120.570 0.080 0.000 2.447 243 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 243 I C -0.231 175.928 176.117 0.070 0.000 1.023 243 I CA -0.047 61.297 61.300 0.075 0.000 1.083 243 I CB 1.846 39.890 38.000 0.073 0.000 1.245 243 I HN 0.454 nan 8.210 nan 0.000 0.434 244 I N 4.684 125.295 120.570 0.068 0.000 2.297 244 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 244 I C 0.246 176.403 176.117 0.067 0.000 1.033 244 I CA -0.215 61.122 61.300 0.062 0.000 1.253 244 I CB 1.159 39.193 38.000 0.056 0.000 1.396 244 I HN 0.502 nan 8.210 nan 0.000 0.476 245 S N 4.718 120.460 115.700 0.070 0.000 2.422 245 S HA 0.408 4.878 4.470 -0.000 0.000 0.298 245 S C 0.223 174.864 174.600 0.069 0.000 1.118 245 S CA -0.467 57.783 58.200 0.082 0.000 1.083 245 S CB 0.229 63.491 63.200 0.104 0.000 0.971 245 S HN 0.704 nan 8.310 nan 0.000 0.478 246 T N 1.073 115.667 114.554 0.067 0.000 3.504 246 T HA 0.250 4.600 4.350 -0.000 0.000 0.286 246 T C 0.380 175.113 174.700 0.054 0.000 1.530 246 T CA -0.537 61.595 62.100 0.054 0.000 1.652 246 T CB -0.151 68.746 68.868 0.048 0.000 0.895 246 T HN 0.537 nan 8.240 nan 0.000 0.674 247 T N -0.880 113.712 114.554 0.063 0.000 3.264 247 T HA 0.581 4.931 4.350 -0.000 0.000 0.257 247 T C 1.265 175.977 174.700 0.019 0.000 0.976 247 T CA 0.043 62.177 62.100 0.057 0.000 0.908 247 T CB -0.650 68.280 68.868 0.103 0.000 1.082 247 T HN 1.421 nan 8.240 nan 0.000 0.567 248 G N 2.387 111.184 108.800 -0.005 0.000 2.806 248 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.236 248 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.236 248 G C -0.348 174.520 174.900 -0.054 0.000 1.387 248 G CA -0.168 44.885 45.100 -0.078 0.000 0.884 248 G HN 1.264 nan 8.290 nan 0.000 0.560 249 H N -0.250 118.829 119.070 0.016 0.000 2.508 249 H HA 0.669 5.225 4.556 -0.000 0.000 0.358 249 H C 0.547 175.886 175.328 0.020 0.000 1.212 249 H CA -0.374 55.680 56.048 0.010 0.000 1.356 249 H CB 0.477 30.235 29.762 -0.007 0.000 1.525 249 H HN 0.605 nan 8.280 nan 0.000 0.578 250 D N -0.118 120.442 120.400 0.266 0.000 2.795 250 D HA 0.273 4.913 4.640 -0.000 0.000 0.221 250 D C 0.587 177.011 176.300 0.205 0.000 1.108 250 D CA 2.426 56.533 54.000 0.179 0.000 0.832 250 D CB 0.104 40.969 40.800 0.108 0.000 1.183 250 D HN 0.992 nan 8.370 nan 0.000 0.503 251 G N 2.465 111.333 108.800 0.114 0.000 2.317 251 G HA2 0.173 4.133 3.960 -0.000 0.000 0.293 251 G HA3 0.173 4.133 3.960 -0.000 0.000 0.293 251 G C -2.215 172.727 174.900 0.070 0.000 1.287 251 G CA -0.406 44.749 45.100 0.091 0.000 0.850 251 G HN 0.305 nan 8.290 nan 0.000 0.515 252 P HA 0.060 nan 4.420 nan 0.000 0.216 252 P C 1.755 179.094 177.300 0.066 0.000 1.153 252 P CA 3.429 66.561 63.100 0.053 0.000 0.858 252 P CB 0.003 31.725 31.700 0.037 0.000 0.789 253 F N -0.797 119.189 119.950 0.059 0.000 2.514 253 F HA 0.483 5.010 4.527 -0.000 0.000 0.281 253 F C 1.655 177.511 175.800 0.092 0.000 1.060 253 F CA -0.040 58.001 58.000 0.067 0.000 1.397 253 F CB -1.136 37.887 39.000 0.037 0.000 1.129 253 F HN -0.049 nan 8.300 nan 0.000 0.620 254 G N -0.920 107.913 108.800 0.056 0.000 2.690 254 G HA2 0.487 4.447 3.960 -0.000 0.000 0.239 254 G HA3 0.487 4.447 3.960 -0.000 0.000 0.239 254 G C 0.931 175.888 174.900 0.096 0.000 1.233 254 G CA 0.345 45.473 45.100 0.046 0.000 0.847 254 G HN 2.157 nan 8.290 nan 0.000 0.588 255 A N -0.344 122.529 122.820 0.087 0.000 2.091 255 A HA -0.200 4.120 4.320 -0.000 0.000 0.270 255 A C 0.677 178.317 177.584 0.095 0.000 1.368 255 A CA 1.279 53.367 52.037 0.086 0.000 0.745 255 A CB -1.627 17.414 19.000 0.068 0.000 1.173 255 A HN 1.473 nan 8.150 nan 0.000 0.322 256 F N 1.239 121.201 119.950 0.020 0.000 2.148 256 F HA 0.028 4.555 4.527 -0.000 0.000 0.285 256 F C 2.266 178.078 175.800 0.019 0.000 1.092 256 F CA 2.013 60.026 58.000 0.020 0.000 1.218 256 F CB -0.264 38.749 39.000 0.021 0.000 1.059 256 F HN 0.397 nan 8.300 nan 0.000 0.490 257 S N 0.289 116.012 115.700 0.039 0.000 2.365 257 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 257 S C 2.149 176.668 174.600 -0.135 0.000 1.039 257 S CA 1.520 59.696 58.200 -0.040 0.000 1.033 257 S CB -0.831 62.434 63.200 0.107 0.000 0.887 257 S HN 0.268 nan 8.310 nan 0.000 0.447 258 V N 1.704 121.573 119.914 -0.074 0.000 2.287 258 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 258 V C 2.325 178.351 176.094 -0.112 0.000 1.053 258 V CA 1.821 64.082 62.300 -0.065 0.000 1.027 258 V CB -0.497 31.312 31.823 -0.023 0.000 0.646 258 V HN 0.413 nan 8.190 nan 0.000 0.447 259 K N -0.712 119.592 120.400 -0.161 0.000 2.211 259 K HA -0.175 4.144 4.320 -0.000 0.000 0.203 259 K C 2.324 178.780 176.600 -0.239 0.000 1.050 259 K CA 1.046 57.229 56.287 -0.173 0.000 0.945 259 K CB -0.122 32.279 32.500 -0.165 0.000 0.732 259 K HN 0.140 nan 8.250 nan 0.000 0.451 260 R N 1.141 121.411 120.500 -0.383 0.000 2.093 260 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 260 R C 1.768 177.963 176.300 -0.175 0.000 1.101 260 R CA 1.065 56.950 56.100 -0.357 0.000 0.979 260 R CB -0.487 29.475 30.300 -0.563 0.000 0.877 260 R HN 0.126 nan 8.270 nan 0.000 0.441 261 L N -0.351 120.791 121.223 -0.134 0.000 2.127 261 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 261 L C 2.090 178.924 176.870 -0.061 0.000 1.089 261 L CA 1.074 55.871 54.840 -0.072 0.000 0.757 261 L CB -0.372 41.657 42.059 -0.050 0.000 0.899 261 L HN 0.051 nan 8.230 nan 0.000 0.434 262 V N -0.492 119.378 119.914 -0.072 0.000 2.283 262 V HA -0.223 3.896 4.120 -0.000 0.000 0.243 262 V C 2.591 178.654 176.094 -0.052 0.000 1.039 262 V CA 1.849 64.117 62.300 -0.054 0.000 1.016 262 V CB -0.382 31.410 31.823 -0.053 0.000 0.650 262 V HN 0.609 nan 8.190 nan 0.000 0.449 263 S N -0.200 115.459 115.700 -0.068 0.000 2.419 263 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 263 S C 1.751 176.326 174.600 -0.042 0.000 1.016 263 S CA 1.467 59.634 58.200 -0.055 0.000 0.974 263 S CB -0.537 62.622 63.200 -0.068 0.000 0.786 263 S HN 0.538 nan 8.310 nan 0.000 0.492 264 M N 0.713 120.285 119.600 -0.046 0.000 2.618 264 M HA 0.204 4.684 4.480 -0.000 0.000 0.240 264 M C -0.323 175.964 176.300 -0.022 0.000 1.123 264 M CA 0.193 55.475 55.300 -0.030 0.000 1.060 264 M CB -0.151 32.432 32.600 -0.029 0.000 1.535 264 M HN 0.019 nan 8.290 nan 0.000 0.507 265 K N 1.351 121.736 120.400 -0.025 0.000 3.239 265 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 265 K C 0.064 176.655 176.600 -0.015 0.000 1.049 265 K CA 0.475 56.751 56.287 -0.019 0.000 0.769 265 K CB -1.751 30.740 32.500 -0.014 0.000 1.305 265 K HN 0.472 nan 8.250 nan 0.000 0.469 266 Q N -1.232 118.557 119.800 -0.018 0.000 2.157 266 Q HA 0.286 4.626 4.340 -0.000 0.000 0.235 266 Q C 0.308 176.300 176.000 -0.013 0.000 0.803 266 Q CA 0.280 56.075 55.803 -0.012 0.000 0.967 266 Q CB 0.837 29.568 28.738 -0.012 0.000 1.150 266 Q HN 0.265 nan 8.270 nan 0.000 0.482 267 M N 0.312 119.901 119.600 -0.018 0.000 2.457 267 M HA 0.279 4.759 4.480 -0.000 0.000 0.300 267 M C 0.636 176.926 176.300 -0.017 0.000 1.141 267 M CA -0.315 54.975 55.300 -0.017 0.000 0.901 267 M CB 2.047 34.633 32.600 -0.023 0.000 1.687 267 M HN -0.190 nan 8.290 nan 0.000 0.449 268 E N 1.885 122.077 120.200 -0.013 0.000 2.150 268 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 268 E C 0.558 177.149 176.600 -0.014 0.000 0.985 268 E CA 1.003 57.395 56.400 -0.012 0.000 0.814 268 E CB 0.373 30.067 29.700 -0.010 0.000 0.752 268 E HN 0.729 nan 8.360 nan 0.000 0.466 269 R N -2.375 118.115 120.500 -0.016 0.000 3.247 269 R HA 0.262 4.602 4.340 -0.000 0.000 0.272 269 R C -1.631 174.658 176.300 -0.018 0.000 0.916 269 R CA -0.768 55.322 56.100 -0.017 0.000 0.799 269 R CB -0.014 30.277 30.300 -0.014 0.000 1.579 269 R HN -0.065 nan 8.270 nan 0.000 0.469 270 L N 2.077 123.290 121.223 -0.017 0.000 2.325 270 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 270 L C 0.776 177.637 176.870 -0.014 0.000 1.004 270 L CA -0.581 54.250 54.840 -0.016 0.000 0.823 270 L CB 1.626 43.675 42.059 -0.016 0.000 1.236 270 L HN 0.643 nan 8.230 nan 0.000 0.415 271 N N 2.638 121.331 118.700 -0.013 0.000 2.223 271 N HA -0.036 4.704 4.740 -0.000 0.000 0.185 271 N C 0.640 176.140 175.510 -0.016 0.000 1.016 271 N CA 1.026 54.068 53.050 -0.014 0.000 0.863 271 N CB 0.093 38.572 38.487 -0.013 0.000 0.983 271 N HN 0.811 nan 8.380 nan 0.000 0.429 272 G N 1.239 110.030 108.800 -0.015 0.000 2.879 272 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 272 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 272 G C -0.258 174.626 174.900 -0.027 0.000 1.115 272 G CA -0.165 44.923 45.100 -0.019 0.000 0.770 272 G HN 0.276 nan 8.290 nan 0.000 0.601 273 M N 2.309 121.888 119.600 -0.036 0.000 2.251 273 M HA 0.299 4.778 4.480 -0.000 0.000 0.343 273 M C 0.895 177.157 176.300 -0.063 0.000 1.245 273 M CA 0.022 55.290 55.300 -0.053 0.000 1.061 273 M CB 0.254 32.801 32.600 -0.089 0.000 1.723 273 M HN 0.680 nan 8.290 nan 0.000 0.449 274 R N 3.366 123.833 120.500 -0.056 0.000 2.603 274 R HA 0.586 4.926 4.340 -0.000 0.000 0.231 274 R C 0.397 176.659 176.300 -0.063 0.000 1.263 274 R CA -0.213 55.856 56.100 -0.053 0.000 1.102 274 R CB -0.538 29.738 30.300 -0.039 0.000 1.527 274 R HN 0.926 nan 8.270 nan 0.000 0.554 275 G N 0.121 108.890 108.800 -0.053 0.000 2.750 275 G HA2 0.116 4.076 3.960 -0.000 0.000 0.250 275 G HA3 0.116 4.076 3.960 -0.000 0.000 0.250 275 G C -0.415 174.451 174.900 -0.057 0.000 1.230 275 G CA -0.520 44.548 45.100 -0.054 0.000 0.883 275 G HN 0.396 nan 8.290 nan 0.000 0.573 276 L N 0.473 121.663 121.223 -0.056 0.000 2.313 276 L HA 0.371 4.711 4.340 -0.000 0.000 0.282 276 L C -0.649 176.192 176.870 -0.048 0.000 1.092 276 L CA -0.270 54.536 54.840 -0.057 0.000 0.831 276 L CB 0.811 42.835 42.059 -0.058 0.000 1.159 276 L HN 0.442 nan 8.230 nan 0.000 0.442 277 D N 5.156 125.526 120.400 -0.049 0.000 2.584 277 D HA 0.118 4.758 4.640 -0.000 0.000 0.238 277 D C 0.778 177.051 176.300 -0.046 0.000 1.302 277 D CA -0.294 53.680 54.000 -0.043 0.000 0.884 277 D CB 0.845 41.624 40.800 -0.036 0.000 1.456 277 D HN 0.574 nan 8.370 nan 0.000 0.528 278 M N 0.550 120.119 119.600 -0.053 0.000 2.089 278 M HA -0.268 4.212 4.480 -0.000 0.000 0.257 278 M C 1.986 178.257 176.300 -0.049 0.000 1.071 278 M CA 1.962 57.227 55.300 -0.059 0.000 1.096 278 M CB -0.080 32.480 32.600 -0.068 0.000 1.330 278 M HN 0.375 nan 8.290 nan 0.000 0.403 279 Q N -0.292 119.483 119.800 -0.041 0.000 2.096 279 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 279 Q C 2.257 178.240 176.000 -0.029 0.000 0.982 279 Q CA 2.122 57.906 55.803 -0.032 0.000 0.850 279 Q CB -0.176 28.546 28.738 -0.026 0.000 0.901 279 Q HN 0.678 nan 8.270 nan 0.000 0.422 280 S N -0.374 115.308 115.700 -0.029 0.000 2.446 280 S HA 0.114 4.584 4.470 -0.000 0.000 0.225 280 S C 2.027 176.609 174.600 -0.030 0.000 1.016 280 S CA 0.442 58.626 58.200 -0.026 0.000 0.943 280 S CB 0.057 63.243 63.200 -0.024 0.000 0.786 280 S HN 0.348 nan 8.310 nan 0.000 0.508 281 A N 2.672 125.470 122.820 -0.037 0.000 1.845 281 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 281 A C 2.214 179.773 177.584 -0.042 0.000 1.195 281 A CA 1.497 53.509 52.037 -0.041 0.000 0.616 281 A CB -0.825 18.144 19.000 -0.051 0.000 0.832 281 A HN 0.598 nan 8.150 nan 0.000 0.443 282 E N -0.205 119.967 120.200 -0.047 0.000 2.085 282 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 282 E C 1.605 178.183 176.600 -0.037 0.000 0.994 282 E CA 1.388 57.760 56.400 -0.048 0.000 0.801 282 E CB -0.343 29.325 29.700 -0.052 0.000 0.743 282 E HN 0.549 nan 8.360 nan 0.000 0.453 283 D N 0.628 121.010 120.400 -0.030 0.000 2.117 283 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 283 D C 1.900 178.188 176.300 -0.021 0.000 0.987 283 D CA 1.399 55.385 54.000 -0.024 0.000 0.829 283 D CB -0.314 40.474 40.800 -0.019 0.000 0.961 283 D HN 0.169 nan 8.370 nan 0.000 0.460 284 A N 0.952 123.759 122.820 -0.021 0.000 1.883 284 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 284 A C 2.167 179.741 177.584 -0.017 0.000 1.186 284 A CA 1.037 53.063 52.037 -0.018 0.000 0.624 284 A CB -0.612 18.377 19.000 -0.019 0.000 0.822 284 A HN 0.135 nan 8.150 nan 0.000 0.444 285 I N -0.122 120.435 120.570 -0.022 0.000 2.226 285 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 285 I C 2.534 178.640 176.117 -0.019 0.000 1.100 285 I CA 1.219 62.507 61.300 -0.020 0.000 1.374 285 I CB -1.302 36.681 38.000 -0.028 0.000 1.057 285 I HN 0.148 nan 8.210 nan 0.000 0.413 286 V N 1.378 121.277 119.914 -0.025 0.000 2.270 286 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 286 V C 2.032 178.118 176.094 -0.013 0.000 1.043 286 V CA 1.657 63.942 62.300 -0.025 0.000 1.014 286 V CB -0.767 31.036 31.823 -0.033 0.000 0.645 286 V HN 0.404 nan 8.190 nan 0.000 0.447 287 N N 0.745 119.439 118.700 -0.011 0.000 2.512 287 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 287 N C 1.132 176.643 175.510 0.002 0.000 1.073 287 N CA 0.679 53.726 53.050 -0.004 0.000 0.911 287 N CB -0.263 38.221 38.487 -0.005 0.000 0.964 287 N HN 0.502 nan 8.380 nan 0.000 0.447 288 N N -0.104 118.597 118.700 0.001 0.000 2.203 288 N HA 0.035 4.775 4.740 -0.000 0.000 0.207 288 N C -0.420 175.095 175.510 0.009 0.000 1.130 288 N CA 0.126 53.179 53.050 0.004 0.000 0.861 288 N CB 0.593 39.080 38.487 0.000 0.000 1.005 288 N HN -0.029 nan 8.380 nan 0.000 0.507 289 T N 2.743 117.304 114.554 0.010 0.000 2.817 289 T HA 0.274 4.624 4.350 -0.000 0.000 0.295 289 T C 0.443 175.158 174.700 0.026 0.000 0.958 289 T CA 0.190 62.300 62.100 0.016 0.000 1.157 289 T CB 0.294 69.171 68.868 0.014 0.000 0.898 289 T HN 0.387 nan 8.240 nan 0.000 0.536 290 R N 1.355 121.870 120.500 0.025 0.000 2.752 290 R HA 0.379 4.719 4.340 -0.000 0.000 0.277 290 R C -1.245 175.071 176.300 0.025 0.000 1.024 290 R CA -1.051 55.066 56.100 0.028 0.000 0.866 290 R CB 0.494 30.809 30.300 0.024 0.000 1.278 290 R HN 0.441 nan 8.270 nan 0.000 0.473 291 E N 1.193 121.407 120.200 0.023 0.000 2.238 291 E HA 0.040 4.390 4.350 -0.000 0.000 0.264 291 E C 0.302 176.911 176.600 0.015 0.000 1.136 291 E CA -0.241 56.171 56.400 0.021 0.000 0.929 291 E CB 0.354 30.064 29.700 0.017 0.000 1.010 291 E HN 0.497 nan 8.360 nan 0.000 0.440 292 I N 4.276 124.856 120.570 0.016 0.000 2.439 292 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 292 I C 0.844 176.966 176.117 0.008 0.000 1.139 292 I CA 0.769 62.075 61.300 0.011 0.000 1.438 292 I CB -0.094 37.913 38.000 0.011 0.000 1.085 292 I HN 0.317 nan 8.210 nan 0.000 0.427 293 V N 0.338 120.258 119.914 0.010 0.000 3.049 293 V HA 0.327 4.447 4.120 -0.000 0.000 0.309 293 V C -2.461 173.636 176.094 0.005 0.000 1.148 293 V CA -1.701 60.603 62.300 0.007 0.000 0.990 293 V CB 2.559 34.387 31.823 0.009 0.000 1.039 293 V HN -0.097 nan 8.190 nan 0.000 0.430 294 P HA 0.216 nan 4.420 nan 0.000 0.258 294 P C 0.745 178.043 177.300 -0.003 0.000 1.187 294 P CA 1.833 64.924 63.100 -0.014 0.000 0.767 294 P CB 0.218 31.898 31.700 -0.033 0.000 0.770 295 G N 2.408 111.210 108.800 0.004 0.000 2.213 295 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 295 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 295 G C -0.394 174.527 174.900 0.035 0.000 0.991 295 G CA -0.164 44.947 45.100 0.017 0.000 0.629 295 G HN 0.585 nan 8.290 nan 0.000 0.517 296 L N 1.743 122.985 121.223 0.032 0.000 2.342 296 L HA 0.795 5.135 4.340 -0.000 0.000 0.276 296 L C -0.199 176.694 176.870 0.038 0.000 0.997 296 L CA -1.123 53.741 54.840 0.040 0.000 0.838 296 L CB 1.064 43.145 42.059 0.038 0.000 1.224 296 L HN 0.160 nan 8.230 nan 0.000 0.416 297 I N 5.280 125.877 120.570 0.045 0.000 2.392 297 I HA 0.511 4.680 4.170 -0.000 0.000 0.295 297 I C -0.618 175.524 176.117 0.043 0.000 0.985 297 I CA -0.786 60.538 61.300 0.041 0.000 1.221 297 I CB 1.828 39.855 38.000 0.045 0.000 1.366 297 I HN 0.285 nan 8.210 nan 0.000 0.467 298 V N 4.829 124.764 119.914 0.036 0.000 2.604 298 V HA 0.862 4.981 4.120 -0.000 0.000 0.305 298 V C 0.315 176.428 176.094 0.030 0.000 1.043 298 V CA -0.341 61.980 62.300 0.036 0.000 0.888 298 V CB 1.535 33.377 31.823 0.031 0.000 0.995 298 V HN 0.971 nan 8.190 nan 0.000 0.429 299 G N 1.136 109.954 108.800 0.031 0.000 2.911 299 G HA2 0.770 4.730 3.960 -0.000 0.000 0.299 299 G HA3 0.770 4.730 3.960 -0.000 0.000 0.299 299 G C 0.138 175.049 174.900 0.019 0.000 1.283 299 G CA 0.240 45.352 45.100 0.021 0.000 0.805 299 G HN 1.524 nan 8.290 nan 0.000 0.548 300 G N -0.765 108.039 108.800 0.007 0.000 2.578 300 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.275 300 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.275 300 G C 1.057 175.960 174.900 0.006 0.000 1.271 300 G CA 0.683 45.785 45.100 0.003 0.000 0.941 300 G HN 0.793 nan 8.290 nan 0.000 0.564 301 M N 0.722 120.328 119.600 0.010 0.000 2.562 301 M HA 0.075 4.555 4.480 -0.000 0.000 0.257 301 M C 2.188 178.522 176.300 0.057 0.000 1.099 301 M CA 1.626 56.946 55.300 0.034 0.000 1.099 301 M CB -0.943 31.693 32.600 0.061 0.000 1.427 301 M HN 0.779 nan 8.290 nan 0.000 0.489 302 E N 0.388 120.614 120.200 0.044 0.000 2.110 302 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 302 E C 1.924 178.548 176.600 0.040 0.000 0.988 302 E CA 0.908 57.339 56.400 0.051 0.000 0.804 302 E CB -0.007 29.724 29.700 0.051 0.000 0.745 302 E HN 0.301 nan 8.360 nan 0.000 0.458 303 L N 1.171 122.411 121.223 0.028 0.000 2.081 303 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 303 L C 2.377 179.255 176.870 0.013 0.000 1.080 303 L CA 2.362 57.213 54.840 0.018 0.000 0.754 303 L CB -0.688 41.378 42.059 0.012 0.000 0.893 303 L HN 0.238 nan 8.230 nan 0.000 0.433 304 S N -1.769 113.942 115.700 0.017 0.000 2.419 304 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 304 S C 1.815 176.419 174.600 0.007 0.000 1.019 304 S CA 1.060 59.265 58.200 0.008 0.000 0.982 304 S CB -0.553 62.652 63.200 0.008 0.000 0.789 304 S HN 0.539 nan 8.310 nan 0.000 0.490 305 E N 1.269 121.482 120.200 0.021 0.000 2.047 305 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 305 E C 2.011 178.612 176.600 0.002 0.000 0.987 305 E CA 1.029 57.438 56.400 0.015 0.000 0.799 305 E CB -0.436 29.282 29.700 0.030 0.000 0.752 305 E HN 0.672 nan 8.360 nan 0.000 0.449 306 I N 0.907 121.479 120.570 0.003 0.000 2.500 306 I HA -0.183 3.987 4.170 -0.000 0.000 0.252 306 I C 0.927 177.041 176.117 -0.005 0.000 1.142 306 I CA 1.149 62.447 61.300 -0.003 0.000 1.451 306 I CB 0.253 38.251 38.000 -0.002 0.000 1.093 306 I HN -0.139 nan 8.210 nan 0.000 0.430 307 D N 0.946 121.344 120.400 -0.003 0.000 2.354 307 D HA 0.129 4.769 4.640 -0.000 0.000 0.209 307 D C 1.350 177.644 176.300 -0.010 0.000 1.015 307 D CA 1.002 54.999 54.000 -0.006 0.000 0.867 307 D CB 0.294 41.091 40.800 -0.005 0.000 0.933 307 D HN 0.453 nan 8.370 nan 0.000 0.520 308 G N 0.946 109.739 108.800 -0.012 0.000 2.272 308 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.280 308 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.280 308 G C 0.379 175.268 174.900 -0.019 0.000 1.067 308 G CA 0.342 45.432 45.100 -0.017 0.000 0.902 308 G HN 0.557 nan 8.290 nan 0.000 0.500 309 A N -0.266 122.543 122.820 -0.019 0.000 2.264 309 A HA 0.744 5.064 4.320 -0.000 0.000 0.304 309 A C 0.638 178.203 177.584 -0.031 0.000 1.100 309 A CA -0.625 51.398 52.037 -0.023 0.000 0.839 309 A CB 0.561 19.549 19.000 -0.019 0.000 1.121 309 A HN 0.394 nan 8.150 nan 0.000 0.496 310 N N 0.563 119.242 118.700 -0.035 0.000 2.444 310 N HA 0.173 4.913 4.740 -0.000 0.000 0.255 310 N C 0.124 175.604 175.510 -0.051 0.000 1.255 310 N CA 0.085 53.109 53.050 -0.044 0.000 0.933 310 N CB 0.641 39.104 38.487 -0.041 0.000 1.143 310 N HN 0.741 nan 8.380 nan 0.000 0.453 311 R N 0.325 120.787 120.500 -0.064 0.000 2.532 311 R HA 0.359 4.699 4.340 -0.000 0.000 0.272 311 R C 0.998 177.253 176.300 -0.075 0.000 1.032 311 R CA -0.593 55.464 56.100 -0.072 0.000 1.089 311 R CB 0.623 30.866 30.300 -0.096 0.000 1.098 311 R HN 0.506 nan 8.270 nan 0.000 0.526 312 M N -0.448 119.098 119.600 -0.090 0.000 2.308 312 M HA 0.264 4.744 4.480 -0.000 0.000 0.269 312 M C 0.534 176.762 176.300 -0.120 0.000 1.040 312 M CA 0.756 55.994 55.300 -0.103 0.000 1.024 312 M CB -0.367 32.163 32.600 -0.116 0.000 1.465 312 M HN 0.964 nan 8.290 nan 0.000 0.517 313 G N 2.862 111.589 108.800 -0.123 0.000 2.562 313 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.250 313 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.250 313 G C -2.390 172.394 174.900 -0.192 0.000 1.269 313 G CA -0.067 44.961 45.100 -0.120 0.000 0.919 313 G HN 0.432 nan 8.290 nan 0.000 0.574 314 P HA 0.284 nan 4.420 nan 0.000 0.237 314 P C -0.207 177.040 177.300 -0.088 0.000 1.701 314 P CA 1.124 64.156 63.100 -0.113 0.000 0.955 314 P CB -0.101 31.619 31.700 0.032 0.000 1.937 315 T N 0.474 114.862 114.554 -0.276 0.000 3.143 315 T HA 0.415 4.765 4.350 -0.000 0.000 0.312 315 T C -0.171 174.378 174.700 -0.252 0.000 0.986 315 T CA -0.365 61.671 62.100 -0.107 0.000 1.024 315 T CB 0.275 69.087 68.868 -0.093 0.000 1.030 315 T HN -0.183 nan 8.240 nan 0.000 0.448 316 F N 2.574 122.449 119.950 -0.125 0.000 2.693 316 F HA 0.318 4.845 4.527 -0.000 0.000 0.303 316 F C 2.163 177.849 175.800 -0.191 0.000 1.097 316 F CA -0.253 57.644 58.000 -0.172 0.000 1.330 316 F CB -0.139 38.700 39.000 -0.268 0.000 1.067 316 F HN 0.699 nan 8.300 nan 0.000 0.565 317 G N 0.690 109.486 108.800 -0.006 0.000 2.459 317 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.217 317 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.217 317 G C 1.970 176.827 174.900 -0.073 0.000 1.183 317 G CA 1.014 46.085 45.100 -0.048 0.000 0.776 317 G HN 0.406 nan 8.290 nan 0.000 0.552 318 A N 0.276 123.053 122.820 -0.072 0.000 1.933 318 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 318 A C 2.465 180.000 177.584 -0.082 0.000 1.175 318 A CA 2.142 54.134 52.037 -0.075 0.000 0.628 318 A CB -0.330 18.627 19.000 -0.071 0.000 0.814 318 A HN 0.309 nan 8.150 nan 0.000 0.444 319 M N -0.256 119.298 119.600 -0.075 0.000 2.067 319 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 319 M C 2.549 178.792 176.300 -0.094 0.000 1.069 319 M CA 1.692 56.961 55.300 -0.051 0.000 1.117 319 M CB -1.797 30.808 32.600 0.008 0.000 1.334 319 M HN 0.463 nan 8.290 nan 0.000 0.407 320 A N 0.295 123.022 122.820 -0.154 0.000 1.883 320 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 320 A C 2.285 179.569 177.584 -0.500 0.000 1.186 320 A CA 1.467 53.272 52.037 -0.387 0.000 0.624 320 A CB -0.978 17.788 19.000 -0.391 0.000 0.822 320 A HN 0.506 nan 8.150 nan 0.000 0.444 321 L N -0.538 120.511 121.223 -0.289 0.000 2.478 321 L HA -0.033 4.306 4.340 -0.000 0.000 0.223 321 L C 2.666 179.457 176.870 -0.132 0.000 1.140 321 L CA 1.010 55.727 54.840 -0.206 0.000 0.842 321 L CB -0.243 41.747 42.059 -0.114 0.000 0.953 321 L HN 0.514 nan 8.230 nan 0.000 0.452 322 S N 0.245 115.877 115.700 -0.112 0.000 2.414 322 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 322 S C 2.007 176.576 174.600 -0.051 0.000 1.022 322 S CA 1.113 59.277 58.200 -0.060 0.000 0.958 322 S CB -0.094 63.080 63.200 -0.044 0.000 0.797 322 S HN 0.468 nan 8.310 nan 0.000 0.493 323 G N 1.073 109.820 108.800 -0.089 0.000 2.404 323 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.215 323 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.215 323 G C 1.459 176.341 174.900 -0.030 0.000 1.174 323 G CA 1.053 46.120 45.100 -0.054 0.000 0.780 323 G HN 0.449 nan 8.290 nan 0.000 0.537 324 V N 1.180 121.040 119.914 -0.090 0.000 2.332 324 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 324 V C 2.691 178.811 176.094 0.042 0.000 1.055 324 V CA 2.291 64.591 62.300 -0.000 0.000 1.038 324 V CB -0.397 31.411 31.823 -0.025 0.000 0.651 324 V HN 0.384 nan 8.190 nan 0.000 0.450 325 K N 1.180 121.588 120.400 0.013 0.000 2.097 325 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 325 K C 2.021 178.675 176.600 0.091 0.000 1.049 325 K CA 1.756 58.074 56.287 0.052 0.000 0.933 325 K CB -0.699 31.812 32.500 0.019 0.000 0.717 325 K HN 0.385 nan 8.250 nan 0.000 0.442 326 A N 0.562 123.417 122.820 0.058 0.000 1.898 326 A HA 0.020 4.339 4.320 -0.000 0.000 0.216 326 A C 2.397 180.023 177.584 0.070 0.000 1.181 326 A CA 1.882 53.953 52.037 0.058 0.000 0.620 326 A CB -1.110 17.915 19.000 0.042 0.000 0.819 326 A HN 0.410 nan 8.150 nan 0.000 0.442 327 A N -0.863 122.004 122.820 0.078 0.000 1.883 327 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 327 A C 2.047 179.683 177.584 0.087 0.000 1.186 327 A CA 2.284 54.365 52.037 0.073 0.000 0.624 327 A CB -0.965 18.087 19.000 0.087 0.000 0.822 327 A HN 0.728 nan 8.150 nan 0.000 0.444 328 H N -0.358 118.726 119.070 0.023 0.000 2.319 328 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 328 H C 2.059 177.403 175.328 0.026 0.000 1.092 328 H CA 1.920 57.982 56.048 0.023 0.000 1.302 328 H CB 0.046 29.823 29.762 0.025 0.000 1.373 328 H HN 0.402 nan 8.280 nan 0.000 0.497 329 E N 0.010 120.238 120.200 0.046 0.000 2.110 329 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 329 E C 2.352 178.947 176.600 -0.009 0.000 0.988 329 E CA 0.931 57.332 56.400 0.002 0.000 0.804 329 E CB -0.444 29.282 29.700 0.043 0.000 0.745 329 E HN 0.597 nan 8.360 nan 0.000 0.458 330 A N 0.849 123.678 122.820 0.014 0.000 1.972 330 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 330 A C 2.270 179.877 177.584 0.038 0.000 1.169 330 A CA 0.947 53.007 52.037 0.039 0.000 0.635 330 A CB -0.480 18.538 19.000 0.031 0.000 0.810 330 A HN 0.174 nan 8.150 nan 0.000 0.446 331 I N -1.239 119.309 120.570 -0.036 0.000 2.233 331 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 331 I C 2.657 178.758 176.117 -0.027 0.000 1.093 331 I CA 1.389 62.662 61.300 -0.045 0.000 1.380 331 I CB -0.370 37.565 38.000 -0.107 0.000 1.067 331 I HN 0.367 nan 8.210 nan 0.000 0.413 332 R N 0.963 121.391 120.500 -0.120 0.000 2.103 332 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 332 R C 2.058 178.349 176.300 -0.015 0.000 1.142 332 R CA 1.692 57.735 56.100 -0.096 0.000 0.960 332 R CB -0.102 30.118 30.300 -0.133 0.000 0.858 332 R HN 0.195 nan 8.270 nan 0.000 0.439 333 V N 0.542 120.466 119.914 0.016 0.000 3.052 333 V HA -0.092 4.028 4.120 -0.000 0.000 0.254 333 V C 1.675 177.808 176.094 0.065 0.000 1.100 333 V CA 0.692 63.010 62.300 0.031 0.000 1.112 333 V CB -0.449 31.390 31.823 0.027 0.000 0.738 333 V HN 0.271 nan 8.190 nan 0.000 0.469 334 F N 2.029 121.955 119.950 -0.039 0.000 2.043 334 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 334 F C 2.268 178.050 175.800 -0.029 0.000 1.121 334 F CA 2.330 60.311 58.000 -0.031 0.000 1.199 334 F CB -0.415 38.566 39.000 -0.031 0.000 0.968 334 F HN 0.253 nan 8.300 nan 0.000 0.478 335 D N 0.340 120.696 120.400 -0.074 0.000 2.116 335 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 335 D C 2.285 178.454 176.300 -0.219 0.000 0.998 335 D CA 1.746 55.636 54.000 -0.184 0.000 0.836 335 D CB -0.855 39.929 40.800 -0.027 0.000 0.951 335 D HN 0.331 nan 8.370 nan 0.000 0.449 336 L N 1.248 122.390 121.223 -0.134 0.000 1.989 336 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 336 L C 2.152 178.930 176.870 -0.153 0.000 1.071 336 L CA 1.761 56.531 54.840 -0.117 0.000 0.749 336 L CB -0.291 41.723 42.059 -0.075 0.000 0.890 336 L HN -0.162 nan 8.230 nan 0.000 0.431 337 R N 0.075 120.471 120.500 -0.174 0.000 2.075 337 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 337 R C 2.219 178.373 176.300 -0.243 0.000 1.126 337 R CA 1.363 57.362 56.100 -0.167 0.000 0.963 337 R CB -1.021 29.212 30.300 -0.112 0.000 0.858 337 R HN 0.350 nan 8.270 nan 0.000 0.435 338 K N 1.360 121.488 120.400 -0.454 0.000 2.059 338 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 338 K C 1.876 178.318 176.600 -0.262 0.000 1.050 338 K CA 2.055 58.044 56.287 -0.496 0.000 0.927 338 K CB -0.633 31.348 32.500 -0.865 0.000 0.714 338 K HN 0.114 nan 8.250 nan 0.000 0.447 339 A N 0.561 123.248 122.820 -0.222 0.000 1.865 339 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 339 A C 2.167 179.688 177.584 -0.105 0.000 1.191 339 A CA 2.030 53.985 52.037 -0.136 0.000 0.623 339 A CB -0.760 18.173 19.000 -0.112 0.000 0.826 339 A HN 0.600 nan 8.150 nan 0.000 0.444 340 Q N -0.867 118.869 119.800 -0.107 0.000 2.226 340 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 340 Q C 1.894 177.854 176.000 -0.067 0.000 0.975 340 Q CA 1.338 57.093 55.803 -0.079 0.000 0.866 340 Q CB -0.240 28.450 28.738 -0.081 0.000 0.915 340 Q HN 0.812 nan 8.270 nan 0.000 0.440 341 N N -0.132 118.518 118.700 -0.084 0.000 2.416 341 N HA -0.063 4.677 4.740 -0.000 0.000 0.177 341 N C -0.176 175.304 175.510 -0.051 0.000 1.036 341 N CA 0.050 53.063 53.050 -0.062 0.000 0.901 341 N CB 0.524 38.970 38.487 -0.069 0.000 0.976 341 N HN 0.148 nan 8.380 nan 0.000 0.444 342 D N 0.000 120.364 120.400 -0.060 0.000 6.856 342 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 342 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 342 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683