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 1q06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNISDVAKIT GLTSKAIRFY EEKGLVTPPM RSENGYRTYT QQHLNELTLL DATA SEQUENCE RQARQVGFNL EESGELVNLF NDPQRHSADV KRRTLEKVAE IERHIEELQS DATA SEQUENCE MRDQLLALAN ACPGXXXXXC PIIENLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.196 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 N N 1.223 120.006 118.700 0.139 0.000 2.448 2 N HA 0.528 5.267 4.740 -0.000 0.000 0.274 2 N C 0.410 175.993 175.510 0.120 0.000 1.239 2 N CA -0.894 52.263 53.050 0.177 0.000 0.982 2 N CB 0.966 39.506 38.487 0.088 0.000 1.199 2 N HN 0.861 nan 8.380 nan 0.000 0.576 3 I N -0.639 120.019 120.570 0.147 0.000 2.361 3 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 3 I C 1.340 177.403 176.117 -0.090 0.000 1.133 3 I CA 1.153 62.418 61.300 -0.058 0.000 1.413 3 I CB -0.112 37.941 38.000 0.089 0.000 1.073 3 I HN 0.590 nan 8.210 nan 0.000 0.424 4 S N 0.769 116.451 115.700 -0.030 0.000 2.348 4 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 4 S C 1.579 176.152 174.600 -0.046 0.000 1.033 4 S CA 1.670 59.849 58.200 -0.035 0.000 1.010 4 S CB -0.404 62.783 63.200 -0.022 0.000 0.891 4 S HN 0.535 nan 8.310 nan 0.000 0.442 5 D N 1.091 121.469 120.400 -0.037 0.000 2.123 5 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 5 D C 2.047 178.309 176.300 -0.063 0.000 0.992 5 D CA 0.883 54.864 54.000 -0.033 0.000 0.833 5 D CB -0.457 40.339 40.800 -0.007 0.000 0.954 5 D HN 0.221 nan 8.370 nan 0.000 0.455 6 V N 1.560 121.397 119.914 -0.127 0.000 2.407 6 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 6 V C 2.559 178.575 176.094 -0.130 0.000 1.055 6 V CA 1.631 63.820 62.300 -0.184 0.000 1.049 6 V CB -0.736 30.817 31.823 -0.449 0.000 0.662 6 V HN 0.166 nan 8.190 nan 0.000 0.455 7 A N 0.288 123.041 122.820 -0.112 0.000 1.858 7 A HA -0.232 4.087 4.320 -0.000 0.000 0.216 7 A C 2.290 179.850 177.584 -0.041 0.000 1.190 7 A CA 2.004 54.002 52.037 -0.065 0.000 0.617 7 A CB -0.438 18.532 19.000 -0.050 0.000 0.827 7 A HN 0.549 nan 8.150 nan 0.000 0.443 8 K N -0.310 120.067 120.400 -0.038 0.000 2.032 8 K HA -0.095 4.224 4.320 -0.000 0.000 0.209 8 K C 1.827 178.414 176.600 -0.022 0.000 1.048 8 K CA 1.689 57.961 56.287 -0.025 0.000 0.927 8 K CB -0.440 32.047 32.500 -0.021 0.000 0.712 8 K HN 0.538 nan 8.250 nan 0.000 0.441 9 I N 1.185 121.739 120.570 -0.027 0.000 2.252 9 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 9 I C 2.653 178.757 176.117 -0.022 0.000 1.102 9 I CA 1.678 62.965 61.300 -0.022 0.000 1.385 9 I CB -0.649 37.338 38.000 -0.021 0.000 1.064 9 I HN 0.361 nan 8.210 nan 0.000 0.414 10 T N -2.252 112.285 114.554 -0.029 0.000 3.043 10 T HA 0.180 4.530 4.350 -0.000 0.000 0.263 10 T C 1.640 176.334 174.700 -0.009 0.000 1.094 10 T CA 0.639 62.726 62.100 -0.022 0.000 1.127 10 T CB 0.285 69.139 68.868 -0.024 0.000 0.905 10 T HN 0.535 nan 8.240 nan 0.000 0.490 11 G N 1.131 109.925 108.800 -0.010 0.000 2.143 11 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.249 11 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.249 11 G C -0.126 174.779 174.900 0.008 0.000 0.981 11 G CA 0.217 45.316 45.100 -0.002 0.000 0.665 11 G HN 0.636 nan 8.290 nan 0.000 0.528 12 L N 1.243 122.475 121.223 0.014 0.000 2.360 12 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 12 L C 1.446 178.323 176.870 0.012 0.000 1.057 12 L CA -0.406 54.457 54.840 0.038 0.000 0.803 12 L CB 1.467 43.580 42.059 0.090 0.000 1.207 12 L HN 0.342 nan 8.230 nan 0.000 0.445 13 T N -2.090 112.467 114.554 0.005 0.000 2.828 13 T HA 0.121 4.471 4.350 -0.000 0.000 0.290 13 T C 1.083 175.778 174.700 -0.009 0.000 1.019 13 T CA -0.653 61.440 62.100 -0.012 0.000 1.031 13 T CB 1.272 70.125 68.868 -0.026 0.000 1.001 13 T HN 0.541 nan 8.240 nan 0.000 0.531 14 S N 0.378 116.071 115.700 -0.012 0.000 2.399 14 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 14 S C 2.073 176.680 174.600 0.011 0.000 1.022 14 S CA 0.544 58.743 58.200 -0.002 0.000 0.983 14 S CB -0.304 62.896 63.200 0.001 0.000 0.803 14 S HN 0.606 nan 8.310 nan 0.000 0.480 15 K N 1.767 122.163 120.400 -0.007 0.000 2.032 15 K HA -0.015 4.305 4.320 -0.000 0.000 0.209 15 K C 2.312 178.896 176.600 -0.027 0.000 1.048 15 K CA 1.487 57.765 56.287 -0.015 0.000 0.927 15 K CB -0.727 31.744 32.500 -0.048 0.000 0.712 15 K HN 0.347 nan 8.250 nan 0.000 0.441 16 A N 1.141 123.918 122.820 -0.072 0.000 1.877 16 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 16 A C 2.324 179.841 177.584 -0.111 0.000 1.186 16 A CA 1.426 53.358 52.037 -0.175 0.000 0.620 16 A CB -0.572 18.366 19.000 -0.102 0.000 0.822 16 A HN 0.276 nan 8.150 nan 0.000 0.443 17 I N -1.123 119.488 120.570 0.069 0.000 2.208 17 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 17 I C 2.730 178.948 176.117 0.167 0.000 1.097 17 I CA 1.330 62.737 61.300 0.178 0.000 1.363 17 I CB -0.302 37.742 38.000 0.073 0.000 1.051 17 I HN 0.201 nan 8.210 nan 0.000 0.413 18 R N 0.743 121.310 120.500 0.112 0.000 2.115 18 R HA -0.167 4.172 4.340 -0.000 0.000 0.230 18 R C 2.188 178.541 176.300 0.089 0.000 1.111 18 R CA 1.448 57.614 56.100 0.109 0.000 0.976 18 R CB -0.926 29.427 30.300 0.088 0.000 0.870 18 R HN 0.323 nan 8.270 nan 0.000 0.445 19 F N 0.321 120.207 119.950 -0.107 0.000 2.102 19 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 19 F C 1.553 177.287 175.800 -0.110 0.000 1.105 19 F CA 1.461 59.361 58.000 -0.167 0.000 1.239 19 F CB -0.494 38.311 39.000 -0.326 0.000 0.991 19 F HN -0.039 nan 8.300 nan 0.000 0.474 20 Y N 0.840 121.170 120.300 0.048 0.000 2.224 20 Y HA -0.183 4.366 4.550 -0.000 0.000 0.289 20 Y C 2.604 178.454 175.900 -0.084 0.000 1.146 20 Y CA 1.521 59.588 58.100 -0.055 0.000 1.182 20 Y CB -1.220 37.291 38.460 0.084 0.000 0.983 20 Y HN 0.314 nan 8.280 nan 0.000 0.524 21 E N 0.505 120.778 120.200 0.121 0.000 2.047 21 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 21 E C 2.059 178.651 176.600 -0.014 0.000 0.987 21 E CA 1.368 57.812 56.400 0.074 0.000 0.799 21 E CB -0.042 29.714 29.700 0.094 0.000 0.752 21 E HN 0.378 nan 8.360 nan 0.000 0.449 22 E N 0.732 120.888 120.200 -0.072 0.000 2.118 22 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 22 E C 1.572 178.076 176.600 -0.160 0.000 0.992 22 E CA 1.341 57.676 56.400 -0.108 0.000 0.804 22 E CB 0.099 29.727 29.700 -0.119 0.000 0.741 22 E HN 0.075 nan 8.360 nan 0.000 0.458 23 K N -0.856 119.385 120.400 -0.264 0.000 2.459 23 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 23 K C 1.065 177.607 176.600 -0.096 0.000 1.030 23 K CA 0.735 56.880 56.287 -0.236 0.000 1.026 23 K CB 0.167 32.435 32.500 -0.386 0.000 0.809 23 K HN 0.302 nan 8.250 nan 0.000 0.504 24 G N 1.841 110.610 108.800 -0.052 0.000 2.160 24 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 24 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 24 G C 0.650 175.556 174.900 0.009 0.000 1.008 24 G CA 0.323 45.417 45.100 -0.010 0.000 0.724 24 G HN 0.325 nan 8.290 nan 0.000 0.514 25 L N -0.711 120.527 121.223 0.025 0.000 2.509 25 L HA 0.288 4.627 4.340 -0.000 0.000 0.222 25 L C 1.401 178.289 176.870 0.029 0.000 1.123 25 L CA 0.890 55.748 54.840 0.029 0.000 0.856 25 L CB -0.008 42.082 42.059 0.051 0.000 0.985 25 L HN 0.443 nan 8.230 nan 0.000 0.456 26 V N -5.370 114.586 119.914 0.069 0.000 3.001 26 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 26 V C 0.159 176.326 176.094 0.123 0.000 1.099 26 V CA -0.782 61.576 62.300 0.096 0.000 0.989 26 V CB 1.416 33.328 31.823 0.149 0.000 1.040 26 V HN -0.107 nan 8.190 nan 0.000 0.434 27 T N 5.029 119.669 114.554 0.143 0.000 2.867 27 T HA 0.242 4.592 4.350 -0.000 0.000 0.297 27 T C -2.211 172.635 174.700 0.244 0.000 0.989 27 T CA 0.129 62.315 62.100 0.144 0.000 1.159 27 T CB 0.231 69.134 68.868 0.058 0.000 0.928 27 T HN 0.839 nan 8.240 nan 0.000 0.538 28 P HA 0.127 nan 4.420 nan 0.000 0.267 28 P C -2.471 174.858 177.300 0.048 0.000 1.200 28 P CA -1.265 61.887 63.100 0.086 0.000 0.772 28 P CB -0.269 31.451 31.700 0.033 0.000 0.855 29 P HA 0.214 nan 4.420 nan 0.000 0.274 29 P C -0.063 177.026 177.300 -0.353 0.000 1.246 29 P CA -0.102 62.596 63.100 -0.670 0.000 0.795 29 P CB 0.740 31.838 31.700 -1.005 0.000 1.006 30 M N 0.667 120.059 119.600 -0.347 0.000 2.267 30 M HA 0.354 4.834 4.480 -0.000 0.000 0.303 30 M C 0.941 177.134 176.300 -0.178 0.000 1.164 30 M CA -0.252 54.950 55.300 -0.162 0.000 1.060 30 M CB 0.752 33.303 32.600 -0.082 0.000 1.455 30 M HN 0.166 nan 8.290 nan 0.000 0.483 31 R N 0.210 120.647 120.500 -0.106 0.000 2.494 31 R HA 0.412 4.751 4.340 -0.000 0.000 0.305 31 R C -0.494 175.770 176.300 -0.062 0.000 0.959 31 R CA -0.468 55.577 56.100 -0.091 0.000 0.864 31 R CB 1.902 32.147 30.300 -0.091 0.000 1.159 31 R HN 0.895 nan 8.270 nan 0.000 0.446 32 S N 1.298 116.975 115.700 -0.037 0.000 2.634 32 S HA 0.047 4.517 4.470 -0.000 0.000 0.261 32 S C 0.724 175.305 174.600 -0.033 0.000 1.271 32 S CA -0.621 57.572 58.200 -0.010 0.000 0.985 32 S CB 0.847 64.072 63.200 0.042 0.000 0.968 32 S HN 0.546 nan 8.310 nan 0.000 0.568 33 E N 0.854 121.045 120.200 -0.015 0.000 2.331 33 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 33 E C 0.832 177.406 176.600 -0.043 0.000 1.008 33 E CA 0.990 57.375 56.400 -0.025 0.000 0.843 33 E CB -0.440 29.256 29.700 -0.006 0.000 0.761 33 E HN 0.550 nan 8.360 nan 0.000 0.507 34 N N -0.422 118.256 118.700 -0.037 0.000 2.280 34 N HA 0.097 4.837 4.740 -0.000 0.000 0.192 34 N C 0.901 176.196 175.510 -0.358 0.000 1.109 34 N CA 0.796 53.800 53.050 -0.075 0.000 0.855 34 N CB 1.194 39.748 38.487 0.112 0.000 0.974 34 N HN 0.314 nan 8.380 nan 0.000 0.482 35 G N 0.167 108.781 108.800 -0.311 0.000 2.176 35 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.253 35 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.253 35 G C -0.278 174.330 174.900 -0.487 0.000 0.979 35 G CA -0.045 44.803 45.100 -0.421 0.000 0.641 35 G HN 0.385 nan 8.290 nan 0.000 0.530 36 Y N 0.565 120.854 120.300 -0.017 0.000 2.376 36 Y HA 0.645 5.195 4.550 -0.000 0.000 0.325 36 Y C 1.367 177.242 175.900 -0.042 0.000 1.199 36 Y CA -1.110 56.981 58.100 -0.015 0.000 1.206 36 Y CB 0.732 39.195 38.460 0.004 0.000 1.229 36 Y HN 0.056 nan 8.280 nan 0.000 0.480 37 R N 1.319 121.886 120.500 0.112 0.000 2.538 37 R HA 0.165 4.505 4.340 -0.000 0.000 0.282 37 R C -0.359 175.890 176.300 -0.085 0.000 1.009 37 R CA 0.274 56.329 56.100 -0.075 0.000 1.063 37 R CB 0.046 30.308 30.300 -0.065 0.000 0.945 37 R HN 0.743 nan 8.270 nan 0.000 0.414 38 T N -0.124 114.255 114.554 -0.292 0.000 2.893 38 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 38 T C -0.989 173.461 174.700 -0.417 0.000 1.027 38 T CA -0.886 61.127 62.100 -0.145 0.000 0.988 38 T CB 1.050 69.897 68.868 -0.034 0.000 1.043 38 T HN 0.370 nan 8.240 nan 0.000 0.461 39 Y N 0.482 120.751 120.300 -0.053 0.000 2.562 39 Y HA 0.739 5.288 4.550 -0.000 0.000 0.343 39 Y C 1.001 177.001 175.900 0.166 0.000 1.025 39 Y CA -0.902 57.168 58.100 -0.050 0.000 1.082 39 Y CB 2.268 40.688 38.460 -0.067 0.000 1.264 39 Y HN 1.049 nan 8.280 nan 0.000 0.478 40 T N -2.742 112.162 114.554 0.584 0.000 2.905 40 T HA 0.246 4.596 4.350 -0.000 0.000 0.283 40 T C 0.716 175.561 174.700 0.242 0.000 1.031 40 T CA -0.677 61.612 62.100 0.314 0.000 1.002 40 T CB 1.584 70.579 68.868 0.211 0.000 1.200 40 T HN 0.509 nan 8.240 nan 0.000 0.560 41 Q N 0.070 119.950 119.800 0.134 0.000 2.135 41 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 41 Q C 2.258 178.310 176.000 0.087 0.000 0.981 41 Q CA 2.197 58.058 55.803 0.097 0.000 0.856 41 Q CB -0.685 28.095 28.738 0.069 0.000 0.902 41 Q HN 0.784 nan 8.270 nan 0.000 0.425 42 Q N -0.649 119.176 119.800 0.042 0.000 2.061 42 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 42 Q C 1.754 177.740 176.000 -0.023 0.000 0.984 42 Q CA 2.166 57.963 55.803 -0.011 0.000 0.846 42 Q CB -0.452 28.199 28.738 -0.146 0.000 0.902 42 Q HN 0.654 nan 8.270 nan 0.000 0.421 43 H N -0.783 118.369 119.070 0.137 0.000 2.389 43 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 43 H C 1.927 177.306 175.328 0.085 0.000 1.081 43 H CA 1.413 57.556 56.048 0.159 0.000 1.345 43 H CB -0.049 29.902 29.762 0.316 0.000 1.393 43 H HN 0.224 nan 8.280 nan 0.000 0.520 44 L N 1.449 122.776 121.223 0.172 0.000 2.017 44 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 44 L C 2.073 178.937 176.870 -0.010 0.000 1.073 44 L CA 1.311 56.187 54.840 0.060 0.000 0.745 44 L CB -0.739 41.350 42.059 0.051 0.000 0.894 44 L HN 0.222 nan 8.230 nan 0.000 0.432 45 N N -0.378 118.309 118.700 -0.020 0.000 2.084 45 N HA -0.183 4.556 4.740 -0.000 0.000 0.190 45 N C 1.762 177.081 175.510 -0.319 0.000 1.030 45 N CA 1.343 54.299 53.050 -0.156 0.000 0.849 45 N CB -0.217 38.229 38.487 -0.070 0.000 1.012 45 N HN 0.473 nan 8.380 nan 0.000 0.423 46 E N 0.676 120.762 120.200 -0.191 0.000 2.077 46 E HA -0.089 4.260 4.350 -0.000 0.000 0.193 46 E C 2.090 178.579 176.600 -0.184 0.000 0.989 46 E CA 0.681 56.964 56.400 -0.195 0.000 0.800 46 E CB -0.144 29.551 29.700 -0.008 0.000 0.746 46 E HN 0.288 nan 8.360 nan 0.000 0.452 47 L N 0.544 121.707 121.223 -0.099 0.000 2.093 47 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 47 L C 2.563 179.355 176.870 -0.131 0.000 1.085 47 L CA 1.039 55.816 54.840 -0.105 0.000 0.755 47 L CB -0.474 41.579 42.059 -0.011 0.000 0.904 47 L HN 0.160 nan 8.230 nan 0.000 0.435 48 T N 0.337 114.815 114.554 -0.127 0.000 2.674 48 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 48 T C 1.830 176.438 174.700 -0.155 0.000 1.039 48 T CA 1.480 63.509 62.100 -0.118 0.000 1.150 48 T CB -0.276 68.523 68.868 -0.115 0.000 0.864 48 T HN 0.141 nan 8.240 nan 0.000 0.427 49 L N 0.986 122.065 121.223 -0.240 0.000 2.042 49 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 49 L C 2.130 178.877 176.870 -0.205 0.000 1.076 49 L CA 1.604 56.289 54.840 -0.258 0.000 0.749 49 L CB -0.981 40.833 42.059 -0.408 0.000 0.893 49 L HN 0.126 nan 8.230 nan 0.000 0.432 50 L N -0.128 120.951 121.223 -0.241 0.000 2.017 50 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 50 L C 2.846 179.613 176.870 -0.172 0.000 1.073 50 L CA 2.014 56.685 54.840 -0.281 0.000 0.745 50 L CB -0.892 40.850 42.059 -0.528 0.000 0.894 50 L HN 0.402 nan 8.230 nan 0.000 0.432 51 R N -1.034 119.395 120.500 -0.119 0.000 2.081 51 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 51 R C 2.184 178.488 176.300 0.008 0.000 1.131 51 R CA 1.665 57.758 56.100 -0.012 0.000 0.960 51 R CB -0.119 30.183 30.300 0.004 0.000 0.856 51 R HN 0.515 nan 8.270 nan 0.000 0.436 52 Q N -0.490 119.300 119.800 -0.017 0.000 2.123 52 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 52 Q C 2.127 178.166 176.000 0.066 0.000 0.966 52 Q CA 1.276 57.087 55.803 0.013 0.000 0.845 52 Q CB -0.010 28.721 28.738 -0.012 0.000 0.907 52 Q HN 0.414 nan 8.270 nan 0.000 0.439 53 A N 1.406 124.254 122.820 0.047 0.000 1.902 53 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 53 A C 2.043 179.796 177.584 0.283 0.000 1.181 53 A CA 1.102 53.239 52.037 0.167 0.000 0.623 53 A CB -0.267 18.697 19.000 -0.060 0.000 0.818 53 A HN 0.120 nan 8.150 nan 0.000 0.443 54 R N -0.050 120.544 120.500 0.156 0.000 2.096 54 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 54 R C 2.208 178.582 176.300 0.122 0.000 1.127 54 R CA 1.677 57.872 56.100 0.158 0.000 0.968 54 R CB -0.953 29.435 30.300 0.146 0.000 0.861 54 R HN 0.774 nan 8.270 nan 0.000 0.440 55 Q N 0.393 120.252 119.800 0.098 0.000 2.050 55 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 55 Q C 1.982 178.016 176.000 0.057 0.000 0.980 55 Q CA 1.821 57.664 55.803 0.066 0.000 0.840 55 Q CB -0.189 28.579 28.738 0.050 0.000 0.898 55 Q HN 0.335 nan 8.270 nan 0.000 0.424 56 V N -3.263 116.701 119.914 0.082 0.000 3.444 56 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 56 V C 1.142 177.197 176.094 -0.066 0.000 1.188 56 V CA 1.244 63.565 62.300 0.035 0.000 1.168 56 V CB -0.340 31.540 31.823 0.095 0.000 0.810 56 V HN 0.494 nan 8.190 nan 0.000 0.500 57 G N -0.941 107.837 108.800 -0.037 0.000 2.229 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.189 57 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.189 57 G C -0.258 174.546 174.900 -0.160 0.000 1.000 57 G CA -0.185 44.845 45.100 -0.116 0.000 0.663 57 G HN 0.473 nan 8.290 nan 0.000 0.493 58 F N 2.842 122.812 119.950 0.033 0.000 2.443 58 F HA 0.434 4.960 4.527 -0.000 0.000 0.353 58 F C 1.268 177.094 175.800 0.042 0.000 1.101 58 F CA -0.130 57.888 58.000 0.031 0.000 1.226 58 F CB 0.626 39.639 39.000 0.022 0.000 1.140 58 F HN 0.371 nan 8.300 nan 0.000 0.557 59 N N 2.375 121.204 118.700 0.215 0.000 2.328 59 N HA 0.115 4.855 4.740 -0.000 0.000 0.277 59 N C 0.772 176.388 175.510 0.177 0.000 1.286 59 N CA -0.373 52.772 53.050 0.158 0.000 0.949 59 N CB 0.201 38.755 38.487 0.113 0.000 1.136 59 N HN 0.610 nan 8.380 nan 0.000 0.550 60 L N -1.181 120.143 121.223 0.168 0.000 1.976 60 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 60 L C 2.573 179.520 176.870 0.128 0.000 1.071 60 L CA 1.767 56.719 54.840 0.185 0.000 0.746 60 L CB -0.573 41.619 42.059 0.223 0.000 0.890 60 L HN 0.744 nan 8.230 nan 0.000 0.432 61 E N 0.245 120.508 120.200 0.106 0.000 2.085 61 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 61 E C 1.935 178.573 176.600 0.063 0.000 0.994 61 E CA 1.660 58.104 56.400 0.074 0.000 0.801 61 E CB 0.065 29.805 29.700 0.066 0.000 0.743 61 E HN 0.527 nan 8.360 nan 0.000 0.453 62 E N 0.007 120.264 120.200 0.096 0.000 2.051 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 62 E C 2.302 178.893 176.600 -0.014 0.000 0.991 62 E CA 1.249 57.707 56.400 0.096 0.000 0.799 62 E CB -0.040 29.823 29.700 0.270 0.000 0.748 62 E HN 0.113 nan 8.360 nan 0.000 0.449 63 S N 0.461 116.171 115.700 0.017 0.000 2.368 63 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 63 S C 2.075 176.621 174.600 -0.090 0.000 1.030 63 S CA 1.087 59.241 58.200 -0.076 0.000 0.999 63 S CB -0.498 62.701 63.200 -0.001 0.000 0.844 63 S HN 0.491 nan 8.310 nan 0.000 0.459 64 G N 1.194 109.975 108.800 -0.031 0.000 2.432 64 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 64 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 64 G C 1.240 176.121 174.900 -0.033 0.000 1.135 64 G CA 0.542 45.625 45.100 -0.028 0.000 0.767 64 G HN 0.534 nan 8.290 nan 0.000 0.550 65 E N -0.017 120.161 120.200 -0.035 0.000 2.152 65 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 65 E C 2.500 179.066 176.600 -0.058 0.000 0.983 65 E CA 0.219 56.598 56.400 -0.035 0.000 0.818 65 E CB -0.130 29.556 29.700 -0.025 0.000 0.758 65 E HN 0.380 nan 8.360 nan 0.000 0.467 66 L N 0.576 121.729 121.223 -0.116 0.000 2.093 66 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 66 L C 2.410 179.254 176.870 -0.044 0.000 1.085 66 L CA 0.610 55.367 54.840 -0.140 0.000 0.755 66 L CB -0.270 41.611 42.059 -0.296 0.000 0.904 66 L HN 0.049 nan 8.230 nan 0.000 0.435 67 V N 0.046 119.934 119.914 -0.044 0.000 2.427 67 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 67 V C 2.198 178.354 176.094 0.104 0.000 1.051 67 V CA 1.553 63.872 62.300 0.032 0.000 1.048 67 V CB -0.596 31.215 31.823 -0.020 0.000 0.666 67 V HN 0.490 nan 8.190 nan 0.000 0.456 68 N N 0.284 119.005 118.700 0.035 0.000 2.106 68 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 68 N C 1.804 177.323 175.510 0.015 0.000 1.029 68 N CA 1.302 54.364 53.050 0.020 0.000 0.848 68 N CB -0.415 38.069 38.487 -0.005 0.000 1.007 68 N HN 0.369 nan 8.380 nan 0.000 0.423 69 L N -0.147 121.086 121.223 0.017 0.000 2.083 69 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 69 L C 2.211 179.102 176.870 0.034 0.000 1.083 69 L CA 0.864 55.710 54.840 0.009 0.000 0.752 69 L CB -0.417 41.645 42.059 0.005 0.000 0.899 69 L HN 0.070 nan 8.230 nan 0.000 0.433 70 F N 1.056 120.970 119.950 -0.060 0.000 2.134 70 F HA -0.195 4.331 4.527 -0.000 0.000 0.299 70 F C 2.224 177.998 175.800 -0.045 0.000 1.097 70 F CA 1.540 59.509 58.000 -0.053 0.000 1.264 70 F CB -0.293 38.670 39.000 -0.062 0.000 1.001 70 F HN 0.105 nan 8.300 nan 0.000 0.479 71 N N 0.249 118.825 118.700 -0.207 0.000 2.467 71 N HA -0.081 4.658 4.740 -0.000 0.000 0.184 71 N C -0.286 175.100 175.510 -0.208 0.000 1.106 71 N CA 0.511 53.390 53.050 -0.286 0.000 0.892 71 N CB -0.487 37.948 38.487 -0.087 0.000 0.969 71 N HN 0.313 nan 8.380 nan 0.000 0.454 72 D N 0.805 121.113 120.400 -0.154 0.000 2.396 72 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 72 D C -1.762 174.471 176.300 -0.112 0.000 1.121 72 D CA -2.121 51.812 54.000 -0.111 0.000 0.853 72 D CB 1.715 42.469 40.800 -0.077 0.000 1.043 72 D HN -0.032 nan 8.370 nan 0.000 0.500 73 P HA -0.069 nan 4.420 nan 0.000 0.222 73 P C 0.368 177.643 177.300 -0.042 0.000 1.147 73 P CA 0.992 64.041 63.100 -0.085 0.000 0.790 73 P CB 0.286 31.940 31.700 -0.076 0.000 0.780 74 Q N -0.338 119.442 119.800 -0.033 0.000 2.225 74 Q HA 0.108 4.448 4.340 -0.000 0.000 0.259 74 Q C 0.277 176.288 176.000 0.018 0.000 0.872 74 Q CA -0.367 55.440 55.803 0.007 0.000 1.042 74 Q CB 0.107 28.842 28.738 -0.005 0.000 1.142 74 Q HN 0.398 nan 8.270 nan 0.000 0.463 75 R N -0.118 120.386 120.500 0.007 0.000 2.694 75 R HA 0.148 4.488 4.340 -0.000 0.000 0.268 75 R C -0.825 175.572 176.300 0.162 0.000 1.061 75 R CA -0.018 56.090 56.100 0.014 0.000 1.133 75 R CB 0.492 30.793 30.300 0.002 0.000 1.020 75 R HN 0.203 nan 8.270 nan 0.000 0.475 76 H N 1.040 120.104 119.070 -0.010 0.000 2.556 76 H HA 0.065 4.621 4.556 -0.001 0.000 0.310 76 H C 0.861 176.189 175.328 0.001 0.000 1.057 76 H CA -0.325 55.720 56.048 -0.004 0.000 1.264 76 H CB 1.853 31.614 29.762 -0.002 0.000 1.404 76 H HN 0.935 nan 8.280 nan 0.000 0.462 77 S N 2.656 118.416 115.700 0.101 0.000 2.400 77 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 77 S C 2.291 176.926 174.600 0.058 0.000 1.025 77 S CA 0.851 59.087 58.200 0.060 0.000 0.993 77 S CB -0.140 63.079 63.200 0.032 0.000 0.808 77 S HN 0.691 nan 8.310 nan 0.000 0.478 78 A N 2.389 125.243 122.820 0.058 0.000 1.940 78 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 78 A C 1.966 179.590 177.584 0.067 0.000 1.176 78 A CA 1.772 53.839 52.037 0.051 0.000 0.631 78 A CB -0.817 18.205 19.000 0.037 0.000 0.814 78 A HN 0.533 nan 8.150 nan 0.000 0.446 79 D N -0.327 120.127 120.400 0.090 0.000 2.117 79 D HA -0.082 4.557 4.640 -0.000 0.000 0.198 79 D C 2.081 178.414 176.300 0.054 0.000 0.982 79 D CA 1.458 55.499 54.000 0.069 0.000 0.828 79 D CB -0.392 40.444 40.800 0.060 0.000 0.967 79 D HN 0.257 nan 8.370 nan 0.000 0.464 80 V N 1.099 121.043 119.914 0.050 0.000 2.427 80 V HA -0.195 3.924 4.120 -0.000 0.000 0.248 80 V C 2.451 178.580 176.094 0.060 0.000 1.051 80 V CA 1.353 63.676 62.300 0.038 0.000 1.048 80 V CB -0.405 31.436 31.823 0.029 0.000 0.666 80 V HN 0.144 nan 8.190 nan 0.000 0.456 81 K N 0.355 120.790 120.400 0.058 0.000 2.057 81 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 81 K C 2.439 179.080 176.600 0.068 0.000 1.049 81 K CA 1.591 57.914 56.287 0.061 0.000 0.931 81 K CB -0.162 32.366 32.500 0.046 0.000 0.714 81 K HN 0.297 nan 8.250 nan 0.000 0.440 82 R N 0.671 121.209 120.500 0.063 0.000 2.073 82 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 82 R C 2.253 178.602 176.300 0.083 0.000 1.134 82 R CA 1.624 57.761 56.100 0.062 0.000 0.952 82 R CB -0.054 30.278 30.300 0.054 0.000 0.850 82 R HN 0.171 nan 8.270 nan 0.000 0.433 83 R N -0.773 119.787 120.500 0.101 0.000 2.096 83 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 83 R C 2.229 178.672 176.300 0.239 0.000 1.127 83 R CA 1.952 58.146 56.100 0.158 0.000 0.968 83 R CB -0.266 30.119 30.300 0.141 0.000 0.861 83 R HN 0.272 nan 8.270 nan 0.000 0.440 84 T N 1.320 116.002 114.554 0.214 0.000 2.777 84 T HA -0.028 4.321 4.350 -0.000 0.000 0.266 84 T C 1.815 176.584 174.700 0.116 0.000 1.040 84 T CA 0.870 63.114 62.100 0.240 0.000 1.141 84 T CB -0.057 68.922 68.868 0.185 0.000 0.868 84 T HN 0.124 nan 8.240 nan 0.000 0.444 85 L N 0.632 121.904 121.223 0.082 0.000 2.141 85 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 85 L C 2.637 179.526 176.870 0.031 0.000 1.094 85 L CA 1.271 56.138 54.840 0.046 0.000 0.763 85 L CB -0.517 41.566 42.059 0.040 0.000 0.908 85 L HN 0.349 nan 8.230 nan 0.000 0.437 86 E N 0.069 120.297 120.200 0.045 0.000 2.072 86 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 86 E C 2.048 178.642 176.600 -0.011 0.000 0.985 86 E CA 0.918 57.334 56.400 0.028 0.000 0.801 86 E CB 0.084 29.815 29.700 0.051 0.000 0.750 86 E HN 0.141 nan 8.360 nan 0.000 0.452 87 K N 0.924 121.300 120.400 -0.040 0.000 2.097 87 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 87 K C 1.848 178.362 176.600 -0.143 0.000 1.050 87 K CA 0.860 57.030 56.287 -0.195 0.000 0.938 87 K CB -0.410 31.768 32.500 -0.537 0.000 0.718 87 K HN -0.048 nan 8.250 nan 0.000 0.442 88 V N 1.022 120.891 119.914 -0.076 0.000 2.287 88 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 88 V C 2.351 178.426 176.094 -0.032 0.000 1.053 88 V CA 2.034 64.306 62.300 -0.047 0.000 1.027 88 V CB -0.979 30.836 31.823 -0.014 0.000 0.646 88 V HN 0.494 nan 8.190 nan 0.000 0.447 89 A N -0.624 122.183 122.820 -0.021 0.000 1.908 89 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 89 A C 2.176 179.752 177.584 -0.013 0.000 1.181 89 A CA 2.107 54.137 52.037 -0.011 0.000 0.627 89 A CB -0.510 18.487 19.000 -0.004 0.000 0.818 89 A HN 0.645 nan 8.150 nan 0.000 0.445 90 E N -0.478 119.704 120.200 -0.029 0.000 2.077 90 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 90 E C 1.903 178.505 176.600 0.003 0.000 0.989 90 E CA 1.254 57.639 56.400 -0.026 0.000 0.800 90 E CB -0.288 29.378 29.700 -0.057 0.000 0.746 90 E HN 0.719 nan 8.360 nan 0.000 0.452 91 I N 1.376 121.938 120.570 -0.014 0.000 2.286 91 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 91 I C 2.343 178.477 176.117 0.029 0.000 1.115 91 I CA 0.890 62.199 61.300 0.015 0.000 1.392 91 I CB -0.228 37.751 38.000 -0.035 0.000 1.065 91 I HN 0.060 nan 8.210 nan 0.000 0.418 92 E N 0.944 121.149 120.200 0.009 0.000 2.085 92 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 92 E C 2.309 178.926 176.600 0.028 0.000 0.994 92 E CA 1.245 57.651 56.400 0.009 0.000 0.801 92 E CB -0.251 29.450 29.700 0.002 0.000 0.743 92 E HN 0.503 nan 8.360 nan 0.000 0.453 93 R N -0.151 120.370 120.500 0.034 0.000 2.081 93 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 93 R C 2.490 178.842 176.300 0.085 0.000 1.131 93 R CA 1.265 57.388 56.100 0.038 0.000 0.960 93 R CB -0.396 29.913 30.300 0.016 0.000 0.856 93 R HN 0.226 nan 8.270 nan 0.000 0.436 94 H N 1.172 120.227 119.070 -0.025 0.000 2.321 94 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 94 H C 1.916 177.233 175.328 -0.019 0.000 1.087 94 H CA 1.709 57.743 56.048 -0.023 0.000 1.319 94 H CB -0.265 29.479 29.762 -0.031 0.000 1.379 94 H HN 0.093 nan 8.280 nan 0.000 0.501 95 I N 0.592 121.198 120.570 0.060 0.000 2.163 95 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 95 I C 2.458 178.582 176.117 0.013 0.000 1.085 95 I CA 1.719 63.004 61.300 -0.026 0.000 1.347 95 I CB -0.295 37.684 38.000 -0.035 0.000 1.044 95 I HN 0.344 nan 8.210 nan 0.000 0.408 96 E N 0.525 120.743 120.200 0.030 0.000 2.085 96 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 96 E C 2.100 178.721 176.600 0.034 0.000 0.994 96 E CA 1.316 57.730 56.400 0.024 0.000 0.801 96 E CB -0.107 29.605 29.700 0.021 0.000 0.743 96 E HN 0.534 nan 8.360 nan 0.000 0.453 97 E N 0.607 120.844 120.200 0.062 0.000 2.077 97 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 97 E C 2.195 178.833 176.600 0.063 0.000 0.989 97 E CA 0.806 57.245 56.400 0.064 0.000 0.800 97 E CB -0.064 29.686 29.700 0.084 0.000 0.746 97 E HN 0.254 nan 8.360 nan 0.000 0.452 98 L N 0.711 121.979 121.223 0.075 0.000 2.093 98 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 98 L C 2.520 179.397 176.870 0.013 0.000 1.085 98 L CA 1.068 55.931 54.840 0.038 0.000 0.755 98 L CB -0.329 41.727 42.059 -0.006 0.000 0.904 98 L HN 0.152 nan 8.230 nan 0.000 0.435 99 Q N -0.335 119.470 119.800 0.008 0.000 2.124 99 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 99 Q C 2.478 178.482 176.000 0.005 0.000 0.977 99 Q CA 1.925 57.728 55.803 0.001 0.000 0.850 99 Q CB -0.129 28.609 28.738 -0.001 0.000 0.901 99 Q HN 0.587 nan 8.270 nan 0.000 0.429 100 S N 0.004 115.710 115.700 0.011 0.000 2.402 100 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 100 S C 1.977 176.582 174.600 0.009 0.000 1.021 100 S CA 0.825 59.030 58.200 0.009 0.000 0.974 100 S CB -0.176 63.031 63.200 0.011 0.000 0.800 100 S HN 0.244 nan 8.310 nan 0.000 0.484 101 M N 1.030 120.637 119.600 0.013 0.000 2.099 101 M HA -0.003 4.477 4.480 -0.000 0.000 0.262 101 M C 2.776 179.080 176.300 0.006 0.000 1.067 101 M CA 1.499 56.805 55.300 0.011 0.000 1.124 101 M CB -0.371 32.240 32.600 0.017 0.000 1.353 101 M HN 0.284 nan 8.290 nan 0.000 0.410 102 R N 0.925 121.428 120.500 0.004 0.000 2.081 102 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 102 R C 1.256 177.556 176.300 0.000 0.000 1.131 102 R CA 1.960 58.060 56.100 0.000 0.000 0.960 102 R CB -0.762 29.536 30.300 -0.003 0.000 0.856 102 R HN 0.320 nan 8.270 nan 0.000 0.436 103 D N 0.615 121.015 120.400 0.001 0.000 2.123 103 D HA -0.201 4.438 4.640 -0.000 0.000 0.196 103 D C 1.872 178.172 176.300 0.001 0.000 0.992 103 D CA 1.257 55.257 54.000 0.000 0.000 0.833 103 D CB -0.245 40.556 40.800 0.001 0.000 0.954 103 D HN 0.414 nan 8.370 nan 0.000 0.455 104 Q N -0.009 119.792 119.800 0.002 0.000 2.084 104 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 104 Q C 2.331 178.331 176.000 0.001 0.000 0.978 104 Q CA 0.819 56.623 55.803 0.002 0.000 0.844 104 Q CB -0.081 28.659 28.738 0.003 0.000 0.898 104 Q HN 0.281 nan 8.270 nan 0.000 0.426 105 L N 0.286 121.510 121.223 0.001 0.000 2.093 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 105 L C 2.391 179.261 176.870 -0.000 0.000 1.085 105 L CA 0.776 55.617 54.840 0.001 0.000 0.755 105 L CB -0.295 41.764 42.059 0.001 0.000 0.904 105 L HN 0.321 nan 8.230 nan 0.000 0.435 106 L N -0.654 120.569 121.223 -0.001 0.000 2.141 106 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 106 L C 2.812 179.681 176.870 -0.001 0.000 1.094 106 L CA 0.858 55.697 54.840 -0.001 0.000 0.763 106 L CB -0.551 41.507 42.059 -0.002 0.000 0.908 106 L HN 0.239 nan 8.230 nan 0.000 0.437 107 A N 0.175 122.995 122.820 -0.001 0.000 1.898 107 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 107 A C 2.211 179.795 177.584 -0.000 0.000 1.181 107 A CA 1.226 53.263 52.037 -0.000 0.000 0.620 107 A CB -0.550 18.450 19.000 -0.000 0.000 0.819 107 A HN 0.329 nan 8.150 nan 0.000 0.442 108 L N -0.774 120.449 121.223 -0.000 0.000 2.017 108 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 108 L C 3.139 180.008 176.870 -0.001 0.000 1.073 108 L CA 1.148 55.988 54.840 -0.000 0.000 0.745 108 L CB -0.655 41.404 42.059 -0.000 0.000 0.894 108 L HN 0.434 nan 8.230 nan 0.000 0.432 109 A N 0.321 123.141 122.820 -0.001 0.000 1.908 109 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 109 A C 2.047 179.630 177.584 -0.001 0.000 1.181 109 A CA 1.954 53.990 52.037 -0.001 0.000 0.627 109 A CB -0.627 18.372 19.000 -0.001 0.000 0.818 109 A HN 0.472 nan 8.150 nan 0.000 0.445 110 N N 0.484 119.184 118.700 -0.001 0.000 2.166 110 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 110 N C 1.638 177.148 175.510 -0.001 0.000 1.019 110 N CA 1.466 54.515 53.050 -0.001 0.000 0.856 110 N CB -0.502 37.984 38.487 -0.001 0.000 0.993 110 N HN 0.487 nan 8.380 nan 0.000 0.426 111 A N -0.109 122.711 122.820 -0.001 0.000 2.235 111 A HA 0.041 4.360 4.320 -0.000 0.000 0.208 111 A C 1.019 178.603 177.584 -0.001 0.000 1.172 111 A CA -0.054 51.983 52.037 -0.001 0.000 0.786 111 A CB -0.360 18.640 19.000 -0.001 0.000 0.804 111 A HN 0.397 nan 8.150 nan 0.000 0.479 112 C N 0.925 120.225 119.300 -0.001 0.000 2.358 112 C HA 0.733 5.192 4.460 -0.000 0.000 0.342 112 C C -1.140 173.850 174.990 -0.001 0.000 1.234 112 C CA -1.584 57.434 59.018 -0.001 0.000 1.969 112 C CB 1.030 28.769 27.740 -0.001 0.000 2.346 112 C HN 0.531 nan 8.230 nan 0.000 0.525 113 P HA 0.751 nan 4.420 nan 0.000 0.315 113 P C -0.134 177.166 177.300 -0.001 0.000 1.370 113 P CA 0.287 63.387 63.100 -0.001 0.000 0.854 113 P CB 0.644 32.343 31.700 -0.001 0.000 2.140 121 P HA -0.015 nan 4.420 nan 0.000 0.220 121 P C 1.540 178.840 177.300 -0.000 0.000 1.148 121 P CA 1.281 64.380 63.100 -0.001 0.000 0.803 121 P CB 0.204 31.903 31.700 -0.001 0.000 0.782 122 I N -1.249 119.320 120.570 -0.001 0.000 2.133 122 I HA -0.212 3.958 4.170 -0.000 0.000 0.238 122 I C 2.288 178.405 176.117 -0.000 0.000 1.074 122 I CA 1.483 62.783 61.300 -0.000 0.000 1.342 122 I CB -0.559 37.441 38.000 -0.001 0.000 1.053 122 I HN -0.133 nan 8.210 nan 0.000 0.404 123 I N 0.361 120.931 120.570 -0.000 0.000 2.315 123 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 123 I C 2.616 178.733 176.117 -0.000 0.000 1.117 123 I CA 1.245 62.545 61.300 -0.000 0.000 1.404 123 I CB -0.299 37.701 38.000 -0.001 0.000 1.071 123 I HN 0.311 nan 8.210 nan 0.000 0.419 124 E N 1.049 121.249 120.200 -0.000 0.000 2.077 124 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 124 E C 1.847 178.447 176.600 -0.000 0.000 0.989 124 E CA 1.140 57.539 56.400 -0.000 0.000 0.800 124 E CB 0.118 29.818 29.700 -0.000 0.000 0.746 124 E HN 0.473 nan 8.360 nan 0.000 0.452 125 N N 0.271 118.971 118.700 -0.000 0.000 2.250 125 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 125 N C 1.989 177.499 175.510 0.000 0.000 1.017 125 N CA 0.592 53.642 53.050 -0.000 0.000 0.866 125 N CB -0.020 38.467 38.487 -0.000 0.000 0.985 125 N HN 0.223 nan 8.380 nan 0.000 0.429 126 L N 1.015 122.238 121.223 0.000 0.000 2.291 126 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 126 L C 1.368 178.238 176.870 -0.000 0.000 1.120 126 L CA 0.323 55.163 54.840 0.000 0.000 0.799 126 L CB -0.242 41.817 42.059 0.000 0.000 0.925 126 L HN 0.131 nan 8.230 nan 0.000 0.446 127 S N 0.000 115.700 115.700 -0.000 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 127 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517