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 3igq_1_B DATA FIRST_RESID 4 DATA SEQUENCE MVSPPPPIAD EPLTVNTGIY LIECYSLDDK AETFKVNAFL SLSWKDRRLA DATA SEQUENCE FDPVRSGVRV KTYEPEAIWI PEIRFVNVEN ARDADVVDIS VSPDGTVQYL DATA SEQUENCE ERFSARVLSP LDXXXTESDS QTLHIYLIVR SVDTRNIVLA VDLEKVGKND DATA SEQUENCE DVFLTGWDIE SFTAVVKPAN FXXXXXXXSK LDYQLRISRQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.371 176.300 0.119 0.000 1.140 4 M CA 0.000 55.346 55.300 0.077 0.000 0.988 4 M CB 0.000 32.648 32.600 0.080 0.000 1.302 5 V N 0.614 120.603 119.914 0.125 0.000 3.271 5 V HA 0.150 4.270 4.120 -0.000 0.000 0.327 5 V C 1.029 177.252 176.094 0.216 0.000 1.389 5 V CA 0.312 62.730 62.300 0.197 0.000 1.156 5 V CB 0.009 31.924 31.823 0.154 0.000 1.103 5 V HN 0.449 nan 8.190 nan 0.000 0.453 6 S N 0.294 116.044 115.700 0.084 0.000 2.672 6 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 6 S C -2.776 171.620 174.600 -0.340 0.000 1.207 6 S CA -1.530 56.637 58.200 -0.056 0.000 1.002 6 S CB 1.195 64.352 63.200 -0.072 0.000 0.998 6 S HN 0.117 nan 8.310 nan 0.000 0.542 7 P HA 0.217 nan 4.420 nan 0.000 0.267 7 P C -2.376 174.552 177.300 -0.620 0.000 1.200 7 P CA -0.920 61.401 63.100 -1.298 0.000 0.772 7 P CB -0.493 30.591 31.700 -1.026 0.000 0.855 8 P HA 0.122 nan 4.420 nan 0.000 0.268 8 P C -2.483 174.716 177.300 -0.169 0.000 1.205 8 P CA -1.307 61.685 63.100 -0.181 0.000 0.771 8 P CB -0.584 31.105 31.700 -0.018 0.000 0.858 9 P HA 0.272 nan 4.420 nan 0.000 0.277 9 P C -2.396 174.875 177.300 -0.049 0.000 1.240 9 P CA -1.903 61.150 63.100 -0.078 0.000 0.798 9 P CB -0.558 31.110 31.700 -0.053 0.000 0.979 10 P HA 0.246 nan 4.420 nan 0.000 0.274 10 P C 1.176 178.469 177.300 -0.011 0.000 1.237 10 P CA -0.291 62.795 63.100 -0.023 0.000 0.793 10 P CB 1.120 32.806 31.700 -0.024 0.000 0.977 11 I N 0.175 120.744 120.570 -0.002 0.000 2.179 11 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 11 I C 1.837 177.952 176.117 -0.004 0.000 1.088 11 I CA 2.242 63.541 61.300 -0.001 0.000 1.357 11 I CB -0.434 37.568 38.000 0.003 0.000 1.051 11 I HN 0.439 nan 8.210 nan 0.000 0.409 12 A N -0.458 122.360 122.820 -0.004 0.000 1.936 12 A HA 0.145 4.465 4.320 -0.000 0.000 0.197 12 A C 0.619 178.198 177.584 -0.008 0.000 2.189 12 A CA 0.541 52.575 52.037 -0.005 0.000 1.491 12 A CB -0.024 18.974 19.000 -0.003 0.000 1.021 12 A HN 0.254 nan 8.150 nan 0.000 0.537 13 D N -0.250 120.146 120.400 -0.006 0.000 2.651 13 D HA 0.094 4.734 4.640 -0.000 0.000 0.280 13 D C -0.279 176.018 176.300 -0.004 0.000 1.496 13 D CA -0.055 53.940 54.000 -0.008 0.000 0.792 13 D CB 0.164 40.960 40.800 -0.007 0.000 1.144 13 D HN 0.376 nan 8.370 nan 0.000 0.470 14 E N 1.400 121.599 120.200 -0.001 0.000 2.360 14 E HA 0.218 4.568 4.350 -0.000 0.000 0.269 14 E C -2.282 174.321 176.600 0.005 0.000 1.022 14 E CA -1.382 55.021 56.400 0.005 0.000 0.887 14 E CB 0.617 30.324 29.700 0.011 0.000 0.990 14 E HN 0.107 nan 8.360 nan 0.000 0.426 15 P HA 0.115 nan 4.420 nan 0.000 0.275 15 P C -0.400 176.914 177.300 0.023 0.000 1.266 15 P CA -0.708 62.398 63.100 0.009 0.000 0.793 15 P CB 0.490 32.197 31.700 0.012 0.000 1.074 16 L N 0.983 122.221 121.223 0.024 0.000 2.268 16 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 16 L C -0.253 176.671 176.870 0.089 0.000 1.064 16 L CA 0.285 55.161 54.840 0.059 0.000 0.824 16 L CB -0.518 41.555 42.059 0.024 0.000 1.202 16 L HN 0.243 nan 8.230 nan 0.000 0.433 17 T N 4.678 119.299 114.554 0.111 0.000 2.814 17 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 17 T C -0.127 174.682 174.700 0.182 0.000 0.956 17 T CA -0.211 61.959 62.100 0.117 0.000 1.123 17 T CB 0.701 69.629 68.868 0.100 0.000 0.902 17 T HN 0.340 nan 8.240 nan 0.000 0.528 18 V N 5.859 125.865 119.914 0.154 0.000 2.334 18 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 18 V C 0.236 176.432 176.094 0.170 0.000 1.016 18 V CA -1.123 61.295 62.300 0.197 0.000 0.832 18 V CB 1.007 32.887 31.823 0.095 0.000 0.999 18 V HN 0.784 nan 8.190 nan 0.000 0.439 19 N N 3.463 122.286 118.700 0.205 0.000 2.488 19 N HA 0.382 5.122 4.740 -0.000 0.000 0.274 19 N C 0.185 175.814 175.510 0.199 0.000 1.111 19 N CA -0.041 53.111 53.050 0.170 0.000 0.974 19 N CB 2.011 40.588 38.487 0.149 0.000 1.089 19 N HN 0.814 nan 8.380 nan 0.000 0.465 20 T N -1.474 113.195 114.554 0.191 0.000 2.924 20 T HA 0.835 5.185 4.350 -0.000 0.000 0.291 20 T C 0.105 174.971 174.700 0.277 0.000 1.045 20 T CA -0.946 61.297 62.100 0.237 0.000 1.015 20 T CB 2.159 71.173 68.868 0.245 0.000 1.103 20 T HN 0.423 nan 8.240 nan 0.000 0.496 21 G N 0.537 109.514 108.800 0.294 0.000 2.718 21 G HA2 0.646 4.606 3.960 -0.000 0.000 0.295 21 G HA3 0.646 4.606 3.960 -0.000 0.000 0.295 21 G C -1.719 173.346 174.900 0.276 0.000 1.421 21 G CA -0.905 44.387 45.100 0.321 0.000 0.902 21 G HN 0.907 nan 8.290 nan 0.000 0.501 22 I N 0.800 121.529 120.570 0.266 0.000 2.498 22 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 22 I C -1.497 174.929 176.117 0.515 0.000 1.032 22 I CA -0.892 60.601 61.300 0.322 0.000 1.073 22 I CB 2.531 40.590 38.000 0.097 0.000 1.251 22 I HN 0.549 nan 8.210 nan 0.000 0.426 23 Y N 7.085 127.597 120.300 0.354 0.000 2.356 23 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 23 Y C -0.714 175.291 175.900 0.175 0.000 0.958 23 Y CA -0.633 57.656 58.100 0.314 0.000 1.196 23 Y CB 0.970 39.625 38.460 0.325 0.000 1.137 23 Y HN 0.370 nan 8.280 nan 0.000 0.485 24 L N 7.805 128.867 121.223 -0.268 0.000 2.360 24 L HA 0.182 4.522 4.340 -0.000 0.000 0.276 24 L C 0.707 177.466 176.870 -0.186 0.000 1.121 24 L CA 0.271 54.950 54.840 -0.267 0.000 0.845 24 L CB 0.818 42.616 42.059 -0.434 0.000 1.143 24 L HN 0.793 nan 8.230 nan 0.000 0.452 25 I N 0.976 121.487 120.570 -0.097 0.000 2.512 25 I HA 0.080 4.250 4.170 -0.000 0.000 0.247 25 I C 0.505 176.589 176.117 -0.055 0.000 1.094 25 I CA 0.712 61.991 61.300 -0.035 0.000 1.427 25 I CB 0.368 38.296 38.000 -0.120 0.000 1.149 25 I HN 0.587 nan 8.210 nan 0.000 0.438 26 E N -0.661 119.506 120.200 -0.055 0.000 2.335 26 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 26 E C -1.743 174.930 176.600 0.122 0.000 0.918 26 E CA -0.513 55.887 56.400 0.001 0.000 0.765 26 E CB 1.638 31.303 29.700 -0.058 0.000 1.218 26 E HN 0.072 nan 8.360 nan 0.000 0.425 27 C N 3.866 123.224 119.300 0.096 0.000 2.391 27 C HA 0.936 5.396 4.460 -0.000 0.000 0.339 27 C C -1.047 173.993 174.990 0.083 0.000 1.205 27 C CA -0.538 58.530 59.018 0.083 0.000 1.937 27 C CB -0.475 27.210 27.740 -0.091 0.000 2.341 27 C HN 0.702 nan 8.230 nan 0.000 0.516 28 Y N -0.972 119.242 120.300 -0.144 0.000 2.741 28 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 28 Y C 0.123 175.988 175.900 -0.059 0.000 1.226 28 Y CA -0.662 57.357 58.100 -0.135 0.000 1.072 28 Y CB 0.254 38.660 38.460 -0.089 0.000 1.331 28 Y HN 0.819 nan 8.280 nan 0.000 0.453 29 S N 0.652 116.356 115.700 0.006 0.000 3.783 29 S HA -0.202 4.268 4.470 -0.000 0.000 0.360 29 S C -0.501 174.069 174.600 -0.050 0.000 1.006 29 S CA 0.286 58.468 58.200 -0.030 0.000 1.115 29 S CB -1.317 61.845 63.200 -0.064 0.000 0.893 29 S HN 1.155 nan 8.310 nan 0.000 0.475 30 L N 3.041 124.243 121.223 -0.035 0.000 2.578 30 L HA 0.283 4.623 4.340 -0.000 0.000 0.279 30 L C 0.714 177.602 176.870 0.030 0.000 1.227 30 L CA 0.964 55.813 54.840 0.016 0.000 0.900 30 L CB 0.289 42.331 42.059 -0.028 0.000 1.144 30 L HN 0.569 nan 8.230 nan 0.000 0.496 31 D N 2.242 122.669 120.400 0.045 0.000 2.377 31 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 31 D C 0.490 176.814 176.300 0.041 0.000 1.196 31 D CA -0.275 53.745 54.000 0.033 0.000 0.962 31 D CB 0.416 41.231 40.800 0.024 0.000 1.127 31 D HN 0.541 nan 8.370 nan 0.000 0.471 32 D N -0.507 119.914 120.400 0.035 0.000 2.265 32 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 32 D C 1.071 177.398 176.300 0.045 0.000 0.977 32 D CA 1.104 55.127 54.000 0.039 0.000 0.871 32 D CB 0.009 40.827 40.800 0.031 0.000 0.925 32 D HN 0.466 nan 8.370 nan 0.000 0.485 33 K N -0.317 120.109 120.400 0.044 0.000 2.374 33 K HA 0.344 4.664 4.320 -0.000 0.000 0.196 33 K C 0.555 177.189 176.600 0.056 0.000 1.023 33 K CA 0.422 56.737 56.287 0.047 0.000 1.103 33 K CB 0.719 33.242 32.500 0.039 0.000 0.848 33 K HN -0.030 nan 8.250 nan 0.000 0.528 34 A N 1.468 124.326 122.820 0.063 0.000 2.791 34 A HA -0.281 4.039 4.320 -0.000 0.000 0.292 34 A C 0.782 178.412 177.584 0.077 0.000 1.487 34 A CA 1.361 53.438 52.037 0.068 0.000 0.760 34 A CB -2.022 17.015 19.000 0.063 0.000 1.031 34 A HN 0.556 nan 8.150 nan 0.000 0.503 35 E N -0.890 119.359 120.200 0.081 0.000 2.290 35 E HA 0.141 4.491 4.350 -0.000 0.000 0.197 35 E C 0.968 177.631 176.600 0.104 0.000 0.948 35 E CA 0.986 57.434 56.400 0.080 0.000 0.895 35 E CB 0.394 30.124 29.700 0.049 0.000 0.865 35 E HN 1.091 nan 8.360 nan 0.000 0.486 36 T N -1.044 113.574 114.554 0.108 0.000 2.883 36 T HA 0.606 4.956 4.350 -0.000 0.000 0.301 36 T C -0.992 173.790 174.700 0.138 0.000 1.158 36 T CA -1.027 61.095 62.100 0.037 0.000 1.007 36 T CB 1.526 70.361 68.868 -0.055 0.000 1.186 36 T HN 0.084 nan 8.240 nan 0.000 0.499 37 F N -1.508 118.406 119.950 -0.060 0.000 2.693 37 F HA 0.759 5.286 4.527 -0.000 0.000 0.309 37 F C -1.010 174.669 175.800 -0.203 0.000 1.129 37 F CA -1.398 56.516 58.000 -0.143 0.000 0.948 37 F CB 1.286 40.217 39.000 -0.114 0.000 1.315 37 F HN 0.623 nan 8.300 nan 0.000 0.447 38 K N 1.568 121.794 120.400 -0.291 0.000 2.118 38 K HA 0.752 5.072 4.320 -0.000 0.000 0.267 38 K C -1.302 175.131 176.600 -0.279 0.000 0.991 38 K CA -1.015 54.977 56.287 -0.491 0.000 0.916 38 K CB 2.309 34.226 32.500 -0.972 0.000 1.041 38 K HN 0.545 nan 8.250 nan 0.000 0.455 39 V N 2.289 122.139 119.914 -0.106 0.000 2.709 39 V HA 0.242 4.362 4.120 -0.000 0.000 0.308 39 V C -0.611 175.487 176.094 0.007 0.000 1.062 39 V CA -0.966 61.368 62.300 0.057 0.000 0.901 39 V CB 1.894 33.805 31.823 0.147 0.000 1.003 39 V HN 0.788 nan 8.190 nan 0.000 0.425 40 N N 2.784 121.478 118.700 -0.011 0.000 2.399 40 N HA 0.802 5.542 4.740 -0.000 0.000 0.280 40 N C -0.866 174.409 175.510 -0.392 0.000 1.008 40 N CA 0.061 52.996 53.050 -0.191 0.000 0.894 40 N CB 2.169 40.623 38.487 -0.056 0.000 1.273 40 N HN 0.917 nan 8.380 nan 0.000 0.486 41 A N 2.460 124.831 122.820 -0.749 0.000 2.581 41 A HA 0.647 4.967 4.320 -0.000 0.000 0.290 41 A C -1.935 175.274 177.584 -0.624 0.000 1.119 41 A CA -0.562 51.097 52.037 -0.631 0.000 0.670 41 A CB 0.759 19.467 19.000 -0.487 0.000 1.280 41 A HN 0.475 nan 8.150 nan 0.000 0.425 42 F N -0.024 119.931 119.950 0.008 0.000 2.421 42 F HA 0.634 5.161 4.527 -0.000 0.000 0.337 42 F C -0.014 175.983 175.800 0.327 0.000 1.105 42 F CA -0.536 57.551 58.000 0.146 0.000 1.049 42 F CB 1.894 40.984 39.000 0.151 0.000 1.139 42 F HN 0.433 nan 8.300 nan 0.000 0.479 43 L N 2.637 124.225 121.223 0.609 0.000 2.305 43 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 43 L C -0.550 176.586 176.870 0.442 0.000 1.013 43 L CA 0.047 55.210 54.840 0.538 0.000 0.819 43 L CB 1.374 43.767 42.059 0.558 0.000 1.227 43 L HN 0.452 nan 8.230 nan 0.000 0.417 44 S N 5.656 121.578 115.700 0.370 0.000 2.489 44 S HA 0.785 5.255 4.470 -0.000 0.000 0.291 44 S C -0.630 174.189 174.600 0.364 0.000 1.151 44 S CA -0.487 57.914 58.200 0.334 0.000 1.082 44 S CB 0.934 64.279 63.200 0.242 0.000 1.019 44 S HN 0.558 nan 8.310 nan 0.000 0.492 45 L N 1.870 123.362 121.223 0.449 0.000 2.401 45 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 45 L C -0.247 176.895 176.870 0.453 0.000 0.991 45 L CA -0.526 54.570 54.840 0.427 0.000 0.818 45 L CB 2.225 44.512 42.059 0.380 0.000 1.321 45 L HN 0.540 nan 8.230 nan 0.000 0.413 46 S N 1.409 117.362 115.700 0.421 0.000 2.547 46 S HA 0.825 5.295 4.470 -0.000 0.000 0.281 46 S C -1.830 173.033 174.600 0.438 0.000 1.118 46 S CA -0.457 57.901 58.200 0.264 0.000 0.947 46 S CB 1.196 64.483 63.200 0.145 0.000 1.053 46 S HN 0.586 nan 8.310 nan 0.000 0.482 47 W N 2.759 124.117 121.300 0.096 0.000 3.005 47 W HA 0.713 5.373 4.660 -0.000 0.000 0.343 47 W C -1.773 174.802 176.519 0.093 0.000 1.243 47 W CA -0.990 56.416 57.345 0.102 0.000 1.186 47 W CB 0.419 29.969 29.460 0.149 0.000 1.453 47 W HN 0.598 nan 8.180 nan 0.000 0.575 48 K N 1.740 122.239 120.400 0.165 0.000 2.183 48 K HA 0.354 4.674 4.320 -0.000 0.000 0.274 48 K C -1.348 175.341 176.600 0.149 0.000 1.009 48 K CA -0.212 56.102 56.287 0.045 0.000 0.888 48 K CB 1.180 33.719 32.500 0.065 0.000 1.078 48 K HN 0.439 nan 8.250 nan 0.000 0.459 49 D N 3.612 124.042 120.400 0.049 0.000 2.375 49 D HA 0.120 4.760 4.640 -0.000 0.000 0.259 49 D C 0.563 176.892 176.300 0.048 0.000 1.235 49 D CA -0.447 53.620 54.000 0.111 0.000 0.924 49 D CB 0.703 41.615 40.800 0.187 0.000 1.143 49 D HN 0.731 nan 8.370 nan 0.000 0.529 50 R N 2.700 123.225 120.500 0.041 0.000 2.193 50 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 50 R C 0.982 177.305 176.300 0.037 0.000 1.110 50 R CA 0.572 56.688 56.100 0.027 0.000 0.988 50 R CB -0.070 30.240 30.300 0.017 0.000 0.871 50 R HN 0.175 nan 8.270 nan 0.000 0.458 51 R N 0.686 121.211 120.500 0.041 0.000 2.285 51 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 51 R C 1.554 177.896 176.300 0.070 0.000 1.068 51 R CA 0.846 56.975 56.100 0.048 0.000 1.004 51 R CB -0.086 30.238 30.300 0.040 0.000 0.873 51 R HN 0.295 nan 8.270 nan 0.000 0.467 52 L N -0.017 121.251 121.223 0.074 0.000 2.640 52 L HA 0.293 4.633 4.340 -0.000 0.000 0.230 52 L C 0.695 177.702 176.870 0.229 0.000 1.123 52 L CA -0.597 54.314 54.840 0.119 0.000 0.900 52 L CB 0.183 42.253 42.059 0.019 0.000 1.146 52 L HN 0.038 nan 8.230 nan 0.000 0.484 53 A N 1.264 124.169 122.820 0.142 0.000 2.425 53 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 53 A C -0.422 177.289 177.584 0.211 0.000 1.077 53 A CA 0.206 52.300 52.037 0.094 0.000 0.781 53 A CB -0.048 18.960 19.000 0.013 0.000 1.020 53 A HN 0.298 nan 8.150 nan 0.000 0.494 54 F N -0.847 119.120 119.950 0.029 0.000 2.668 54 F HA 0.584 5.111 4.527 -0.000 0.000 0.309 54 F C -0.981 174.831 175.800 0.020 0.000 1.117 54 F CA -1.493 56.525 58.000 0.031 0.000 0.951 54 F CB 1.243 40.269 39.000 0.044 0.000 1.323 54 F HN 0.408 nan 8.300 nan 0.000 0.451 55 D N 3.322 123.836 120.400 0.191 0.000 2.316 55 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 55 D C -1.714 174.717 176.300 0.218 0.000 1.171 55 D CA -2.520 51.532 54.000 0.088 0.000 0.856 55 D CB 1.802 42.650 40.800 0.080 0.000 1.090 55 D HN 0.312 nan 8.370 nan 0.000 0.476 56 P HA -0.109 nan 4.420 nan 0.000 0.225 56 P C 1.290 178.680 177.300 0.149 0.000 1.148 56 P CA 0.396 63.632 63.100 0.226 0.000 0.779 56 P CB 0.590 32.344 31.700 0.090 0.000 0.780 57 V N 0.061 120.031 119.914 0.093 0.000 2.685 57 V HA -0.002 4.118 4.120 -0.000 0.000 0.244 57 V C 2.650 178.780 176.094 0.060 0.000 1.054 57 V CA 1.058 63.396 62.300 0.062 0.000 1.076 57 V CB -0.635 31.211 31.823 0.038 0.000 0.725 57 V HN 0.036 nan 8.190 nan 0.000 0.467 58 R N 0.064 120.606 120.500 0.070 0.000 2.092 58 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 58 R C 2.333 178.670 176.300 0.062 0.000 1.119 58 R CA 1.571 57.706 56.100 0.060 0.000 0.970 58 R CB -0.427 29.908 30.300 0.059 0.000 0.864 58 R HN 0.388 nan 8.270 nan 0.000 0.440 59 S N -0.413 115.345 115.700 0.096 0.000 2.461 59 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 59 S C 1.324 175.930 174.600 0.010 0.000 1.005 59 S CA 0.784 59.012 58.200 0.047 0.000 0.942 59 S CB 0.415 63.641 63.200 0.043 0.000 0.776 59 S HN 0.666 nan 8.310 nan 0.000 0.514 60 G N 1.350 110.174 108.800 0.041 0.000 2.160 60 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 60 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 60 G C 0.103 175.009 174.900 0.009 0.000 1.008 60 G CA 0.478 45.591 45.100 0.021 0.000 0.724 60 G HN 1.115 nan 8.290 nan 0.000 0.514 61 V N -5.035 114.894 119.914 0.025 0.000 3.114 61 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 61 V C 0.716 176.907 176.094 0.161 0.000 1.168 61 V CA -0.840 61.474 62.300 0.022 0.000 1.015 61 V CB 1.667 33.438 31.823 -0.086 0.000 1.050 61 V HN 0.062 nan 8.190 nan 0.000 0.433 62 R N 0.951 121.547 120.500 0.160 0.000 2.282 62 R HA 0.586 4.926 4.340 -0.000 0.000 0.195 62 R C -0.414 176.086 176.300 0.333 0.000 0.909 62 R CA 0.391 56.635 56.100 0.239 0.000 1.039 62 R CB 1.249 31.616 30.300 0.112 0.000 1.015 62 R HN 0.597 nan 8.270 nan 0.000 0.513 63 V N 1.243 121.306 119.914 0.248 0.000 2.760 63 V HA 0.276 4.396 4.120 -0.000 0.000 0.309 63 V C -0.865 175.274 176.094 0.075 0.000 1.077 63 V CA -1.009 61.435 62.300 0.240 0.000 0.910 63 V CB 2.483 34.376 31.823 0.116 0.000 1.008 63 V HN 0.021 nan 8.190 nan 0.000 0.424 64 K N 1.849 122.278 120.400 0.049 0.000 2.164 64 K HA 0.702 5.022 4.320 -0.000 0.000 0.258 64 K C -0.621 175.967 176.600 -0.020 0.000 0.951 64 K CA -0.575 55.634 56.287 -0.130 0.000 0.844 64 K CB 2.022 34.364 32.500 -0.264 0.000 1.099 64 K HN 0.660 nan 8.250 nan 0.000 0.435 65 T N 2.046 116.508 114.554 -0.153 0.000 2.824 65 T HA 0.434 4.784 4.350 -0.000 0.000 0.280 65 T C -1.062 173.513 174.700 -0.209 0.000 0.995 65 T CA -0.412 61.644 62.100 -0.073 0.000 1.009 65 T CB 0.333 69.162 68.868 -0.065 0.000 0.955 65 T HN 0.290 nan 8.240 nan 0.000 0.452 66 Y N 0.597 120.909 120.300 0.020 0.000 2.602 66 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 66 Y C 0.195 176.127 175.900 0.054 0.000 1.029 66 Y CA -1.229 56.895 58.100 0.040 0.000 1.080 66 Y CB 1.676 40.176 38.460 0.068 0.000 1.284 66 Y HN 0.461 nan 8.280 nan 0.000 0.485 67 E N 2.454 122.797 120.200 0.240 0.000 2.191 67 E HA 0.374 4.724 4.350 -0.000 0.000 0.274 67 E C -2.019 174.697 176.600 0.194 0.000 0.948 67 E CA -2.589 53.908 56.400 0.161 0.000 0.802 67 E CB 1.357 31.120 29.700 0.106 0.000 1.137 67 E HN 0.152 nan 8.360 nan 0.000 0.397 68 P HA -0.177 nan 4.420 nan 0.000 0.218 68 P C -0.018 177.359 177.300 0.128 0.000 1.146 68 P CA 1.211 64.416 63.100 0.175 0.000 0.813 68 P CB 0.353 32.155 31.700 0.171 0.000 0.778 69 E N 0.128 120.395 120.200 0.112 0.000 2.208 69 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 69 E C 2.075 178.743 176.600 0.113 0.000 0.988 69 E CA 1.193 57.649 56.400 0.093 0.000 0.828 69 E CB -0.961 28.784 29.700 0.076 0.000 0.763 69 E HN 0.235 nan 8.360 nan 0.000 0.478 70 A N 0.877 123.787 122.820 0.151 0.000 2.169 70 A HA 0.221 4.541 4.320 -0.000 0.000 0.212 70 A C 0.979 178.655 177.584 0.154 0.000 1.153 70 A CA 0.227 52.371 52.037 0.179 0.000 0.756 70 A CB -0.520 18.642 19.000 0.270 0.000 0.813 70 A HN 0.364 nan 8.150 nan 0.000 0.471 71 I N -7.371 113.279 120.570 0.134 0.000 2.969 71 I HA 0.638 4.808 4.170 -0.000 0.000 0.307 71 I C -0.684 175.553 176.117 0.200 0.000 1.149 71 I CA -1.444 59.928 61.300 0.122 0.000 1.008 71 I CB 1.253 39.256 38.000 0.006 0.000 1.232 71 I HN 0.148 nan 8.210 nan 0.000 0.435 72 W N 5.374 126.719 121.300 0.076 0.000 2.253 72 W HA 0.656 5.316 4.660 0.000 0.000 0.322 72 W C -1.300 175.257 176.519 0.062 0.000 1.342 72 W CA -0.052 57.319 57.345 0.043 0.000 1.218 72 W CB 0.613 30.081 29.460 0.014 0.000 1.205 72 W HN 0.367 nan 8.180 nan 0.000 0.551 73 I N 8.977 128.946 120.570 -1.002 0.000 2.533 73 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 73 I C -1.780 173.183 176.117 -1.924 0.000 1.056 73 I CA -2.467 58.113 61.300 -1.200 0.000 1.057 73 I CB 2.109 39.772 38.000 -0.562 0.000 1.240 73 I HN 0.238 nan 8.210 nan 0.000 0.423 74 P HA 0.047 nan 4.420 nan 0.000 0.266 74 P C -0.921 175.920 177.300 -0.766 0.000 1.195 74 P CA 0.032 62.326 63.100 -1.344 0.000 0.768 74 P CB 0.470 31.622 31.700 -0.914 0.000 0.838 75 E N 2.707 122.627 120.200 -0.466 0.000 2.089 75 E HA 0.281 4.631 4.350 -0.000 0.000 0.284 75 E C -0.074 176.429 176.600 -0.163 0.000 1.023 75 E CA -0.531 55.704 56.400 -0.275 0.000 0.819 75 E CB 0.546 30.142 29.700 -0.175 0.000 1.076 75 E HN 0.328 nan 8.360 nan 0.000 0.396 76 I N 3.471 123.965 120.570 -0.127 0.000 2.392 76 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 76 I C 0.205 176.354 176.117 0.054 0.000 0.985 76 I CA -0.728 60.558 61.300 -0.023 0.000 1.221 76 I CB 1.055 39.067 38.000 0.021 0.000 1.366 76 I HN 0.318 nan 8.210 nan 0.000 0.467 77 R N 5.317 125.875 120.500 0.096 0.000 2.439 77 R HA 0.435 4.775 4.340 -0.000 0.000 0.310 77 R C -1.058 175.397 176.300 0.259 0.000 0.955 77 R CA -0.857 55.328 56.100 0.142 0.000 0.853 77 R CB 1.366 31.709 30.300 0.072 0.000 1.171 77 R HN 0.203 nan 8.270 nan 0.000 0.449 78 F N 1.751 121.661 119.950 -0.066 0.000 2.456 78 F HA 0.084 4.611 4.527 -0.000 0.000 0.358 78 F C 1.788 177.592 175.800 0.006 0.000 1.095 78 F CA -0.563 57.413 58.000 -0.039 0.000 1.216 78 F CB 0.519 39.459 39.000 -0.099 0.000 1.125 78 F HN 0.190 nan 8.300 nan 0.000 0.549 79 V N 2.068 122.094 119.914 0.187 0.000 2.302 79 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 79 V C 1.266 177.441 176.094 0.135 0.000 1.036 79 V CA 1.416 63.797 62.300 0.135 0.000 1.020 79 V CB -0.412 31.470 31.823 0.099 0.000 0.657 79 V HN 0.779 nan 8.190 nan 0.000 0.453 80 N N 1.908 120.717 118.700 0.182 0.000 3.322 80 N HA 0.213 4.953 4.740 -0.000 0.000 0.290 80 N C -0.645 174.920 175.510 0.092 0.000 1.297 80 N CA 0.035 53.171 53.050 0.142 0.000 1.167 80 N CB 0.742 39.358 38.487 0.215 0.000 1.434 80 N HN 0.400 nan 8.380 nan 0.000 0.526 81 V N -3.148 116.810 119.914 0.074 0.000 2.914 81 V HA 0.436 4.556 4.120 -0.000 0.000 0.314 81 V C 1.260 177.350 176.094 -0.007 0.000 1.084 81 V CA -0.942 61.371 62.300 0.021 0.000 0.963 81 V CB 2.215 34.054 31.823 0.027 0.000 1.025 81 V HN 0.293 nan 8.190 nan 0.000 0.432 82 E N 2.095 122.274 120.200 -0.036 0.000 2.031 82 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 82 E C 0.296 176.882 176.600 -0.025 0.000 0.994 82 E CA 1.429 57.811 56.400 -0.031 0.000 0.800 82 E CB 0.195 29.869 29.700 -0.043 0.000 0.752 82 E HN 0.846 nan 8.360 nan 0.000 0.447 83 N N -0.810 117.869 118.700 -0.036 0.000 2.292 83 N HA 0.313 5.053 4.740 -0.000 0.000 0.303 83 N C -1.154 174.323 175.510 -0.055 0.000 1.140 83 N CA -0.083 52.946 53.050 -0.036 0.000 0.788 83 N CB 1.674 40.140 38.487 -0.035 0.000 1.361 83 N HN 0.178 nan 8.380 nan 0.000 0.489 84 A N 1.329 124.116 122.820 -0.054 0.000 2.616 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.234 84 A C 0.887 178.391 177.584 -0.133 0.000 1.024 84 A CA 0.275 52.259 52.037 -0.089 0.000 0.758 84 A CB -0.242 18.717 19.000 -0.067 0.000 0.939 84 A HN 0.730 nan 8.150 nan 0.000 0.510 85 R N 1.567 121.916 120.500 -0.252 0.000 2.811 85 R HA 0.147 4.487 4.340 -0.000 0.000 0.265 85 R C -0.768 175.449 176.300 -0.137 0.000 1.026 85 R CA 0.259 56.194 56.100 -0.277 0.000 1.142 85 R CB 0.242 30.156 30.300 -0.643 0.000 1.027 85 R HN 0.609 nan 8.270 nan 0.000 0.465 86 D N 0.899 121.266 120.400 -0.055 0.000 2.373 86 D HA 0.395 5.035 4.640 -0.000 0.000 0.227 86 D C -1.289 175.028 176.300 0.028 0.000 1.091 86 D CA -0.262 53.730 54.000 -0.014 0.000 0.840 86 D CB 1.280 42.080 40.800 -0.000 0.000 1.060 86 D HN 0.704 nan 8.370 nan 0.000 0.502 87 A N 3.797 126.632 122.820 0.025 0.000 2.350 87 A HA 0.598 4.918 4.320 -0.000 0.000 0.324 87 A C -0.959 176.659 177.584 0.056 0.000 1.118 87 A CA -0.841 51.238 52.037 0.070 0.000 0.783 87 A CB 1.207 20.253 19.000 0.076 0.000 1.236 87 A HN 0.558 nan 8.150 nan 0.000 0.457 88 D N 1.705 122.140 120.400 0.058 0.000 2.492 88 D HA 0.355 4.995 4.640 -0.000 0.000 0.248 88 D C -0.343 175.977 176.300 0.034 0.000 1.101 88 D CA -0.177 53.847 54.000 0.041 0.000 0.840 88 D CB 2.030 42.845 40.800 0.024 0.000 1.209 88 D HN 0.236 nan 8.370 nan 0.000 0.524 89 V N 2.435 122.359 119.914 0.016 0.000 2.599 89 V HA -0.046 4.074 4.120 -0.000 0.000 0.300 89 V C 1.428 177.494 176.094 -0.047 0.000 1.034 89 V CA 0.143 62.403 62.300 -0.067 0.000 1.115 89 V CB 1.275 33.077 31.823 -0.036 0.000 0.934 89 V HN 0.430 nan 8.190 nan 0.000 0.485 90 V N 2.838 122.706 119.914 -0.078 0.000 2.908 90 V HA 0.210 4.330 4.120 -0.000 0.000 0.240 90 V C 0.347 176.410 176.094 -0.051 0.000 1.117 90 V CA 0.980 63.267 62.300 -0.022 0.000 1.133 90 V CB 0.406 32.254 31.823 0.042 0.000 0.857 90 V HN 1.032 nan 8.190 nan 0.000 0.478 91 D N -1.167 119.171 120.400 -0.104 0.000 2.977 91 D HA 0.483 5.123 4.640 -0.000 0.000 0.220 91 D C -1.380 174.882 176.300 -0.063 0.000 1.267 91 D CA -0.240 53.721 54.000 -0.066 0.000 0.884 91 D CB 1.562 42.326 40.800 -0.060 0.000 1.667 91 D HN 0.110 nan 8.370 nan 0.000 0.536 92 I N 3.013 123.599 120.570 0.026 0.000 2.439 92 I HA 0.444 4.614 4.170 -0.000 0.000 0.285 92 I C -0.632 175.553 176.117 0.114 0.000 1.021 92 I CA -0.577 60.789 61.300 0.110 0.000 1.091 92 I CB 1.726 39.854 38.000 0.213 0.000 1.242 92 I HN 0.398 nan 8.210 nan 0.000 0.439 93 S N 5.471 121.220 115.700 0.082 0.000 2.541 93 S HA 0.795 5.265 4.470 -0.000 0.000 0.280 93 S C -0.995 173.655 174.600 0.083 0.000 1.112 93 S CA -0.693 57.564 58.200 0.096 0.000 0.925 93 S CB 2.224 65.456 63.200 0.054 0.000 1.067 93 S HN 0.220 nan 8.310 nan 0.000 0.479 94 V N 2.530 122.545 119.914 0.168 0.000 2.495 94 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 94 V C 0.333 176.583 176.094 0.261 0.000 1.031 94 V CA -0.587 61.816 62.300 0.171 0.000 0.871 94 V CB 1.751 33.733 31.823 0.266 0.000 0.988 94 V HN 1.027 nan 8.190 nan 0.000 0.432 95 S N 5.145 120.912 115.700 0.112 0.000 2.669 95 S HA 0.320 4.790 4.470 -0.000 0.000 0.270 95 S C -1.635 172.832 174.600 -0.223 0.000 1.225 95 S CA -0.897 57.314 58.200 0.019 0.000 0.991 95 S CB 1.390 64.558 63.200 -0.054 0.000 0.987 95 S HN 0.614 nan 8.310 nan 0.000 0.552 96 P HA -0.157 nan 4.420 nan 0.000 0.216 96 P C 0.754 177.737 177.300 -0.528 0.000 1.150 96 P CA 1.173 63.613 63.100 -1.100 0.000 0.843 96 P CB -0.070 31.203 31.700 -0.712 0.000 0.787 97 D N -1.965 118.269 120.400 -0.276 0.000 2.363 97 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 97 D C 1.346 177.589 176.300 -0.095 0.000 1.020 97 D CA 0.809 54.718 54.000 -0.151 0.000 0.892 97 D CB -1.015 39.725 40.800 -0.101 0.000 0.900 97 D HN 0.253 nan 8.370 nan 0.000 0.531 98 G N -0.601 108.148 108.800 -0.085 0.000 2.157 98 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 98 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 98 G C 0.247 175.095 174.900 -0.085 0.000 0.982 98 G CA 0.156 45.235 45.100 -0.034 0.000 0.650 98 G HN 0.419 nan 8.290 nan 0.000 0.527 99 T N 1.450 115.943 114.554 -0.101 0.000 2.799 99 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 99 T C 0.629 175.190 174.700 -0.231 0.000 0.947 99 T CA 0.042 62.049 62.100 -0.155 0.000 1.141 99 T CB 1.961 70.771 68.868 -0.097 0.000 0.891 99 T HN 0.474 nan 8.240 nan 0.000 0.533 100 V N 5.119 124.734 119.914 -0.498 0.000 2.465 100 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 100 V C 0.275 176.052 176.094 -0.529 0.000 1.045 100 V CA -0.671 61.254 62.300 -0.625 0.000 0.938 100 V CB 1.249 32.326 31.823 -1.243 0.000 0.986 100 V HN 0.794 nan 8.190 nan 0.000 0.467 101 Q N 3.479 123.141 119.800 -0.229 0.000 2.348 101 Q HA 0.446 4.786 4.340 -0.000 0.000 0.265 101 Q C -1.497 174.541 176.000 0.064 0.000 0.998 101 Q CA -0.536 55.232 55.803 -0.059 0.000 0.831 101 Q CB 2.379 31.107 28.738 -0.017 0.000 1.251 101 Q HN 0.781 nan 8.270 nan 0.000 0.456 102 Y N 3.174 123.497 120.300 0.038 0.000 2.377 102 Y HA 0.619 5.170 4.550 -0.000 0.000 0.339 102 Y C -1.827 174.162 175.900 0.147 0.000 1.011 102 Y CA -1.176 57.007 58.100 0.138 0.000 1.093 102 Y CB 1.070 39.719 38.460 0.315 0.000 1.201 102 Y HN 0.574 nan 8.280 nan 0.000 0.455 103 L N 6.635 127.687 121.223 -0.286 0.000 2.409 103 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 103 L C -1.376 175.300 176.870 -0.323 0.000 0.980 103 L CA -0.317 54.427 54.840 -0.159 0.000 0.826 103 L CB 1.780 43.789 42.059 -0.084 0.000 1.268 103 L HN 0.818 nan 8.230 nan 0.000 0.407 104 E N 4.213 124.379 120.200 -0.057 0.000 2.336 104 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 104 E C -1.215 175.551 176.600 0.277 0.000 0.906 104 E CA -1.148 55.283 56.400 0.052 0.000 0.781 104 E CB 1.940 31.708 29.700 0.113 0.000 1.261 104 E HN 0.443 nan 8.360 nan 0.000 0.436 105 R N 2.331 122.930 120.500 0.165 0.000 2.393 105 R HA 0.392 4.732 4.340 -0.000 0.000 0.310 105 R C -1.436 174.872 176.300 0.014 0.000 0.968 105 R CA -0.432 55.638 56.100 -0.050 0.000 0.867 105 R CB 0.623 30.815 30.300 -0.181 0.000 1.124 105 R HN 0.651 nan 8.270 nan 0.000 0.450 106 F N -0.196 119.699 119.950 -0.092 0.000 2.640 106 F HA 0.677 5.204 4.527 -0.000 0.000 0.324 106 F C -1.059 174.685 175.800 -0.093 0.000 1.077 106 F CA -1.031 56.914 58.000 -0.092 0.000 0.965 106 F CB 1.758 40.681 39.000 -0.127 0.000 1.351 106 F HN 0.297 nan 8.300 nan 0.000 0.487 107 S N 0.835 116.629 115.700 0.156 0.000 2.541 107 S HA 0.915 5.385 4.470 -0.000 0.000 0.280 107 S C -1.269 173.413 174.600 0.137 0.000 1.112 107 S CA 0.029 58.276 58.200 0.078 0.000 0.925 107 S CB 1.245 64.467 63.200 0.036 0.000 1.067 107 S HN 1.585 nan 8.310 nan 0.000 0.479 108 A N 3.175 126.046 122.820 0.085 0.000 2.605 108 A HA 0.710 5.030 4.320 -0.000 0.000 0.294 108 A C -1.182 176.357 177.584 -0.074 0.000 1.062 108 A CA -0.823 51.215 52.037 0.001 0.000 0.682 108 A CB 1.273 20.264 19.000 -0.015 0.000 1.278 108 A HN 0.791 nan 8.150 nan 0.000 0.410 109 R N 1.513 121.945 120.500 -0.115 0.000 2.198 109 R HA 0.549 4.889 4.340 -0.000 0.000 0.339 109 R C -1.177 174.990 176.300 -0.222 0.000 1.020 109 R CA -0.237 55.748 56.100 -0.192 0.000 0.864 109 R CB 0.597 30.810 30.300 -0.145 0.000 1.105 109 R HN 0.522 nan 8.270 nan 0.000 0.463 110 V N 6.912 126.574 119.914 -0.419 0.000 2.530 110 V HA 0.152 4.272 4.120 -0.000 0.000 0.282 110 V C 0.351 176.188 176.094 -0.428 0.000 1.048 110 V CA -0.432 61.603 62.300 -0.441 0.000 0.997 110 V CB 1.305 32.703 31.823 -0.708 0.000 0.987 110 V HN 0.666 nan 8.190 nan 0.000 0.477 111 L N 4.679 125.800 121.223 -0.170 0.000 2.288 111 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 111 L C 0.282 177.161 176.870 0.016 0.000 1.072 111 L CA 0.318 55.119 54.840 -0.065 0.000 0.862 111 L CB 0.752 42.806 42.059 -0.008 0.000 1.245 111 L HN 0.640 nan 8.230 nan 0.000 0.432 112 S N 3.717 119.455 115.700 0.063 0.000 2.397 112 S HA 0.374 4.844 4.470 -0.000 0.000 0.190 112 S C -2.629 172.091 174.600 0.201 0.000 1.100 112 S CA -0.870 57.431 58.200 0.170 0.000 1.150 112 S CB 0.956 64.298 63.200 0.236 0.000 1.302 112 S HN 0.206 nan 8.310 nan 0.000 0.417 113 P HA 0.176 nan 4.420 nan 0.000 0.267 113 P C -0.650 176.677 177.300 0.046 0.000 1.205 113 P CA -0.387 62.768 63.100 0.091 0.000 0.765 113 P CB 0.324 32.065 31.700 0.067 0.000 0.828 114 L N 3.791 125.012 121.223 -0.004 0.000 2.426 114 L HA 0.116 4.456 4.340 -0.000 0.000 0.271 114 L C 1.195 178.052 176.870 -0.023 0.000 1.169 114 L CA 0.618 55.396 54.840 -0.103 0.000 0.836 114 L CB -0.279 41.642 42.059 -0.232 0.000 1.112 114 L HN 0.350 nan 8.230 nan 0.000 0.465 120 E N 1.468 121.698 120.200 0.050 0.000 2.364 120 E HA 0.312 4.662 4.350 -0.000 0.000 0.196 120 E C 0.739 177.367 176.600 0.046 0.000 0.990 120 E CA 0.111 56.536 56.400 0.042 0.000 0.886 120 E CB 0.677 30.396 29.700 0.031 0.000 0.866 120 E HN 0.433 nan 8.360 nan 0.000 0.493 121 S N 0.579 116.311 115.700 0.055 0.000 2.584 121 S HA 0.034 4.504 4.470 -0.000 0.000 0.273 121 S C 0.369 175.020 174.600 0.085 0.000 1.311 121 S CA -0.579 57.655 58.200 0.057 0.000 1.034 121 S CB 0.804 64.035 63.200 0.052 0.000 0.939 121 S HN -0.024 nan 8.310 nan 0.000 0.513 122 D N 1.866 122.309 120.400 0.072 0.000 2.340 122 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 122 D C -0.120 176.270 176.300 0.150 0.000 1.039 122 D CA 0.475 54.525 54.000 0.083 0.000 0.866 122 D CB 0.378 41.191 40.800 0.021 0.000 0.913 122 D HN 0.292 nan 8.370 nan 0.000 0.523 123 S N -0.297 115.481 115.700 0.129 0.000 2.600 123 S HA 0.575 5.045 4.470 -0.000 0.000 0.300 123 S C -0.599 174.051 174.600 0.084 0.000 1.087 123 S CA -0.668 57.603 58.200 0.120 0.000 0.965 123 S CB 3.155 66.393 63.200 0.063 0.000 1.089 123 S HN 0.007 nan 8.310 nan 0.000 0.496 124 Q N 0.188 120.003 119.800 0.025 0.000 2.578 124 Q HA 0.375 4.715 4.340 -0.000 0.000 0.284 124 Q C -1.943 173.982 176.000 -0.124 0.000 0.960 124 Q CA -0.490 55.285 55.803 -0.046 0.000 0.809 124 Q CB 1.965 30.652 28.738 -0.085 0.000 1.462 124 Q HN 0.643 nan 8.270 nan 0.000 0.392 125 T N 2.670 117.143 114.554 -0.135 0.000 2.772 125 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 125 T C -0.214 174.278 174.700 -0.348 0.000 0.994 125 T CA -0.422 61.529 62.100 -0.248 0.000 0.951 125 T CB 0.251 68.990 68.868 -0.214 0.000 0.933 125 T HN 0.320 nan 8.240 nan 0.000 0.447 126 L N 3.447 124.430 121.223 -0.400 0.000 2.416 126 L HA 0.582 4.922 4.340 -0.000 0.000 0.262 126 L C 0.369 176.963 176.870 -0.459 0.000 1.093 126 L CA -1.068 53.595 54.840 -0.294 0.000 0.801 126 L CB 0.719 42.637 42.059 -0.234 0.000 1.191 126 L HN 0.555 nan 8.230 nan 0.000 0.459 127 H N 1.872 120.904 119.070 -0.063 0.000 2.717 127 H HA 0.535 5.091 4.556 -0.000 0.000 0.366 127 H C -1.026 174.162 175.328 -0.234 0.000 1.132 127 H CA -0.517 55.374 56.048 -0.262 0.000 1.180 127 H CB 2.724 32.129 29.762 -0.595 0.000 1.678 127 H HN 0.372 nan 8.280 nan 0.000 0.537 128 I N 3.417 123.913 120.570 -0.124 0.000 2.411 128 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 128 I C -0.962 175.036 176.117 -0.199 0.000 1.012 128 I CA -0.668 60.581 61.300 -0.084 0.000 1.119 128 I CB 0.946 38.986 38.000 0.066 0.000 1.261 128 I HN 0.336 nan 8.210 nan 0.000 0.448 129 Y N 6.305 126.613 120.300 0.013 0.000 2.323 129 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 129 Y C -0.303 175.508 175.900 -0.150 0.000 1.092 129 Y CA -0.720 57.360 58.100 -0.034 0.000 1.150 129 Y CB 1.206 39.649 38.460 -0.027 0.000 1.200 129 Y HN 0.347 nan 8.280 nan 0.000 0.472 130 L N 4.977 126.205 121.223 0.008 0.000 2.365 130 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 130 L C -0.282 176.587 176.870 -0.002 0.000 1.000 130 L CA -0.751 54.026 54.840 -0.105 0.000 0.819 130 L CB 1.654 43.609 42.059 -0.173 0.000 1.284 130 L HN 0.586 nan 8.230 nan 0.000 0.418 131 I N -0.011 120.564 120.570 0.009 0.000 3.108 131 I HA 0.841 5.011 4.170 -0.000 0.000 0.312 131 I C -1.212 174.914 176.117 0.015 0.000 1.095 131 I CA -1.152 60.157 61.300 0.015 0.000 1.000 131 I CB 2.349 40.362 38.000 0.023 0.000 1.229 131 I HN 0.298 nan 8.210 nan 0.000 0.454 132 V N 2.743 122.663 119.914 0.012 0.000 2.604 132 V HA 0.529 4.649 4.120 -0.000 0.000 0.305 132 V C -0.065 176.036 176.094 0.012 0.000 1.043 132 V CA -0.643 61.654 62.300 -0.005 0.000 0.888 132 V CB 2.059 33.872 31.823 -0.016 0.000 0.995 132 V HN 0.783 nan 8.190 nan 0.000 0.429 133 R N 3.669 124.170 120.500 0.002 0.000 2.590 133 R HA 0.309 4.649 4.340 -0.000 0.000 0.274 133 R C 0.183 176.511 176.300 0.046 0.000 1.061 133 R CA -0.133 55.980 56.100 0.022 0.000 1.081 133 R CB 0.621 30.927 30.300 0.011 0.000 0.984 133 R HN 0.757 nan 8.270 nan 0.000 0.448 134 S N 1.068 116.795 115.700 0.046 0.000 2.592 134 S HA 0.316 4.786 4.470 -0.000 0.000 0.271 134 S C 0.054 174.685 174.600 0.051 0.000 1.326 134 S CA -0.875 57.352 58.200 0.045 0.000 1.024 134 S CB 1.308 64.528 63.200 0.033 0.000 0.921 134 S HN 0.445 nan 8.310 nan 0.000 0.527 135 V N -0.284 119.652 119.914 0.037 0.000 3.074 135 V HA 0.591 4.711 4.120 -0.000 0.000 0.314 135 V C 0.142 176.224 176.094 -0.020 0.000 1.117 135 V CA -0.921 61.386 62.300 0.013 0.000 1.014 135 V CB 1.909 33.726 31.823 -0.011 0.000 1.057 135 V HN 0.793 nan 8.190 nan 0.000 0.438 136 D N 0.211 120.593 120.400 -0.030 0.000 2.305 136 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 136 D C 1.613 177.884 176.300 -0.047 0.000 0.974 136 D CA 1.478 55.459 54.000 -0.031 0.000 0.871 136 D CB -0.437 40.349 40.800 -0.023 0.000 0.947 136 D HN 0.818 nan 8.370 nan 0.000 0.516 137 T N -2.695 111.815 114.554 -0.073 0.000 3.088 137 T HA 0.129 4.479 4.350 -0.000 0.000 0.259 137 T C 0.911 175.555 174.700 -0.095 0.000 1.122 137 T CA 0.021 62.070 62.100 -0.086 0.000 1.095 137 T CB 0.228 69.031 68.868 -0.109 0.000 0.930 137 T HN -0.093 nan 8.240 nan 0.000 0.508 138 R N 1.177 121.616 120.500 -0.101 0.000 2.740 138 R HA 0.381 4.721 4.340 -0.000 0.000 0.273 138 R C -1.261 175.008 176.300 -0.051 0.000 0.998 138 R CA -0.639 55.408 56.100 -0.088 0.000 0.900 138 R CB 1.096 31.313 30.300 -0.137 0.000 1.223 138 R HN 0.270 nan 8.270 nan 0.000 0.466 139 N N 2.573 121.254 118.700 -0.031 0.000 2.408 139 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 139 N C -0.624 174.886 175.510 -0.000 0.000 1.064 139 N CA -0.158 52.886 53.050 -0.010 0.000 0.952 139 N CB 0.579 39.064 38.487 -0.003 0.000 1.093 139 N HN 0.370 nan 8.380 nan 0.000 0.490 140 I N 3.575 124.154 120.570 0.014 0.000 2.331 140 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 140 I C -0.307 175.830 176.117 0.033 0.000 0.998 140 I CA -0.747 60.573 61.300 0.034 0.000 1.267 140 I CB 1.631 39.668 38.000 0.061 0.000 1.386 140 I HN 0.168 nan 8.210 nan 0.000 0.476 141 V N 7.530 127.468 119.914 0.039 0.000 2.483 141 V HA 0.360 4.480 4.120 -0.000 0.000 0.297 141 V C 0.036 176.156 176.094 0.043 0.000 1.027 141 V CA -0.599 61.721 62.300 0.034 0.000 0.855 141 V CB 1.883 33.724 31.823 0.030 0.000 0.995 141 V HN 0.495 nan 8.190 nan 0.000 0.424 142 L N 4.591 125.834 121.223 0.032 0.000 2.331 142 L HA 0.747 5.087 4.340 -0.000 0.000 0.278 142 L C 0.525 177.415 176.870 0.033 0.000 1.106 142 L CA 0.224 55.087 54.840 0.039 0.000 0.824 142 L CB 1.194 43.271 42.059 0.030 0.000 1.142 142 L HN 0.796 nan 8.230 nan 0.000 0.443 143 A N 3.514 126.364 122.820 0.050 0.000 2.486 143 A HA 0.857 5.177 4.320 -0.000 0.000 0.289 143 A C -1.090 176.518 177.584 0.041 0.000 1.176 143 A CA -0.533 51.524 52.037 0.032 0.000 0.757 143 A CB 1.891 20.918 19.000 0.044 0.000 1.337 143 A HN 0.338 nan 8.150 nan 0.000 0.423 144 V N 1.513 121.433 119.914 0.010 0.000 2.448 144 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 144 V C -1.061 175.056 176.094 0.038 0.000 1.025 144 V CA -0.420 61.884 62.300 0.007 0.000 0.859 144 V CB 1.594 33.354 31.823 -0.106 0.000 0.988 144 V HN 0.863 nan 8.190 nan 0.000 0.431 145 D N 4.181 124.632 120.400 0.086 0.000 2.443 145 D HA 0.297 4.937 4.640 -0.000 0.000 0.221 145 D C 0.940 177.291 176.300 0.085 0.000 1.097 145 D CA -0.217 53.832 54.000 0.081 0.000 0.865 145 D CB 1.239 42.100 40.800 0.102 0.000 1.034 145 D HN 0.433 nan 8.370 nan 0.000 0.511 146 L N 2.624 123.877 121.223 0.051 0.000 2.265 146 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 146 L C 1.827 178.746 176.870 0.082 0.000 1.117 146 L CA 0.889 55.758 54.840 0.049 0.000 0.782 146 L CB -0.040 42.028 42.059 0.015 0.000 0.914 146 L HN 0.470 nan 8.230 nan 0.000 0.441 147 E N -0.184 120.065 120.200 0.081 0.000 2.418 147 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 147 E C 1.275 177.946 176.600 0.119 0.000 1.026 147 E CA 0.467 56.920 56.400 0.087 0.000 0.862 147 E CB 0.241 29.978 29.700 0.061 0.000 0.799 147 E HN 0.323 nan 8.360 nan 0.000 0.518 148 K N 0.559 121.047 120.400 0.147 0.000 2.373 148 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 148 K C -0.210 176.566 176.600 0.292 0.000 1.025 148 K CA 0.060 56.461 56.287 0.189 0.000 1.115 148 K CB 1.488 34.089 32.500 0.168 0.000 0.858 148 K HN -0.089 nan 8.250 nan 0.000 0.525 149 V N 0.727 120.806 119.914 0.275 0.000 2.398 149 V HA 0.679 4.799 4.120 -0.000 0.000 0.286 149 V C 0.515 176.819 176.094 0.350 0.000 1.026 149 V CA -0.546 61.941 62.300 0.312 0.000 0.868 149 V CB 1.416 33.333 31.823 0.158 0.000 0.982 149 V HN 0.430 nan 8.190 nan 0.000 0.443 150 G N 4.450 113.502 108.800 0.420 0.000 2.490 150 G HA2 0.672 4.632 3.960 -0.000 0.000 0.308 150 G HA3 0.672 4.632 3.960 -0.000 0.000 0.308 150 G C -1.616 173.109 174.900 -0.293 0.000 1.286 150 G CA -0.687 44.530 45.100 0.195 0.000 0.825 150 G HN 0.755 nan 8.290 nan 0.000 0.479 151 K N -0.656 119.402 120.400 -0.572 0.000 2.546 151 K HA 0.420 4.740 4.320 -0.000 0.000 0.264 151 K C -0.047 176.276 176.600 -0.460 0.000 0.937 151 K CA -0.972 54.935 56.287 -0.634 0.000 0.833 151 K CB 2.077 34.409 32.500 -0.279 0.000 1.378 151 K HN 0.330 nan 8.250 nan 0.000 0.432 152 N N 0.756 119.273 118.700 -0.306 0.000 2.166 152 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 152 N C -0.395 175.132 175.510 0.028 0.000 1.019 152 N CA 2.242 55.308 53.050 0.027 0.000 0.856 152 N CB 0.021 38.554 38.487 0.077 0.000 0.993 152 N HN 0.876 nan 8.380 nan 0.000 0.426 153 D N -2.342 118.049 120.400 -0.015 0.000 2.921 153 D HA 0.154 4.794 4.640 -0.000 0.000 0.329 153 D C -0.518 175.787 176.300 0.008 0.000 1.293 153 D CA -0.433 53.573 54.000 0.010 0.000 0.964 153 D CB -0.183 40.629 40.800 0.020 0.000 1.435 153 D HN -0.306 nan 8.370 nan 0.000 0.548 154 D N -0.962 119.453 120.400 0.025 0.000 2.349 154 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 154 D C -0.143 176.191 176.300 0.057 0.000 1.063 154 D CA 0.301 54.323 54.000 0.036 0.000 0.847 154 D CB 0.655 41.475 40.800 0.035 0.000 0.933 154 D HN 0.113 nan 8.370 nan 0.000 0.513 155 V N 2.359 122.307 119.914 0.058 0.000 2.370 155 V HA 0.118 4.238 4.120 -0.000 0.000 0.283 155 V C 0.758 176.926 176.094 0.124 0.000 1.023 155 V CA -0.734 61.617 62.300 0.086 0.000 0.857 155 V CB 1.484 33.336 31.823 0.047 0.000 0.985 155 V HN -0.068 nan 8.190 nan 0.000 0.443 156 F N 6.918 126.869 119.950 0.001 0.000 2.022 156 F HA 0.198 4.725 4.527 -0.000 0.000 0.293 156 F C 0.465 176.241 175.800 -0.041 0.000 1.142 156 F CA 1.717 59.682 58.000 -0.060 0.000 1.177 156 F CB 0.164 39.111 39.000 -0.089 0.000 0.982 156 F HN 0.416 nan 8.300 nan 0.000 0.473 157 L N -4.237 116.850 121.223 -0.226 0.000 2.947 157 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 157 L C -0.448 176.415 176.870 -0.012 0.000 1.071 157 L CA -0.920 53.764 54.840 -0.260 0.000 0.987 157 L CB 0.571 42.297 42.059 -0.556 0.000 1.577 157 L HN -0.293 nan 8.230 nan 0.000 0.373 158 T N 1.302 115.854 114.554 -0.003 0.000 2.758 158 T HA 0.434 4.784 4.350 -0.000 0.000 0.281 158 T C 1.020 175.780 174.700 0.100 0.000 0.963 158 T CA 1.327 63.450 62.100 0.038 0.000 1.201 158 T CB -0.275 68.604 68.868 0.019 0.000 0.906 158 T HN 1.507 nan 8.240 nan 0.000 0.528 159 G N 3.033 111.849 108.800 0.027 0.000 2.231 159 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.206 159 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.206 159 G C -0.356 174.328 174.900 -0.361 0.000 0.996 159 G CA -0.775 44.228 45.100 -0.163 0.000 0.645 159 G HN 0.646 nan 8.290 nan 0.000 0.498 160 W N 1.337 122.660 121.300 0.037 0.000 2.957 160 W HA 0.647 5.307 4.660 -0.000 0.000 0.336 160 W C -0.925 175.648 176.519 0.091 0.000 1.087 160 W CA -0.877 56.520 57.345 0.086 0.000 1.235 160 W CB 1.383 30.968 29.460 0.207 0.000 1.399 160 W HN -0.069 nan 8.180 nan 0.000 0.480 161 D N 2.283 122.840 120.400 0.261 0.000 2.283 161 D HA 0.417 5.057 4.640 -0.000 0.000 0.248 161 D C -0.200 176.198 176.300 0.163 0.000 1.072 161 D CA -0.291 53.811 54.000 0.170 0.000 0.929 161 D CB 1.580 42.434 40.800 0.090 0.000 1.182 161 D HN 0.194 nan 8.370 nan 0.000 0.433 162 I N 2.341 122.974 120.570 0.106 0.000 2.312 162 I HA 0.047 4.217 4.170 -0.000 0.000 0.291 162 I C 1.515 177.653 176.117 0.035 0.000 1.031 162 I CA -0.411 60.912 61.300 0.040 0.000 1.293 162 I CB 1.102 39.114 38.000 0.020 0.000 1.403 162 I HN 0.156 nan 8.210 nan 0.000 0.484 163 E N 3.759 123.972 120.200 0.022 0.000 2.076 163 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 163 E C 0.399 177.017 176.600 0.030 0.000 0.979 163 E CA 0.705 57.120 56.400 0.024 0.000 0.807 163 E CB 0.185 29.895 29.700 0.017 0.000 0.761 163 E HN 0.747 nan 8.360 nan 0.000 0.454 164 S N -0.863 114.858 115.700 0.035 0.000 2.567 164 S HA 0.534 5.004 4.470 -0.000 0.000 0.270 164 S C -1.425 173.263 174.600 0.147 0.000 1.152 164 S CA -1.002 57.239 58.200 0.068 0.000 0.835 164 S CB 1.367 64.587 63.200 0.034 0.000 1.115 164 S HN 0.040 nan 8.310 nan 0.000 0.459 165 F N 2.150 122.083 119.950 -0.028 0.000 2.659 165 F HA 0.696 5.223 4.527 0.000 0.000 0.342 165 F C -0.273 175.536 175.800 0.015 0.000 1.168 165 F CA 0.122 58.114 58.000 -0.012 0.000 1.003 165 F CB 1.450 40.449 39.000 -0.001 0.000 1.267 165 F HN 1.085 nan 8.300 nan 0.000 0.463 166 T N 1.890 116.240 114.554 -0.340 0.000 2.716 166 T HA 0.984 5.334 4.350 -0.000 0.000 0.286 166 T C -0.886 173.490 174.700 -0.540 0.000 1.052 166 T CA -0.828 61.038 62.100 -0.389 0.000 1.024 166 T CB 1.662 70.408 68.868 -0.202 0.000 1.349 166 T HN 0.846 nan 8.240 nan 0.000 0.525 167 A N -0.083 122.424 122.820 -0.521 0.000 2.498 167 A HA 0.874 5.194 4.320 -0.000 0.000 0.298 167 A C -1.289 176.059 177.584 -0.394 0.000 1.075 167 A CA -0.788 50.831 52.037 -0.697 0.000 0.714 167 A CB 1.913 20.116 19.000 -1.327 0.000 1.299 167 A HN 0.914 nan 8.150 nan 0.000 0.407 168 V N 0.803 120.523 119.914 -0.323 0.000 2.971 168 V HA 0.437 4.557 4.120 -0.000 0.000 0.309 168 V C -0.523 175.489 176.094 -0.136 0.000 1.130 168 V CA -0.552 61.644 62.300 -0.174 0.000 0.964 168 V CB 2.236 33.995 31.823 -0.107 0.000 1.029 168 V HN 0.810 nan 8.190 nan 0.000 0.427 169 V N 4.296 124.154 119.914 -0.093 0.000 2.607 169 V HA 0.525 4.645 4.120 -0.000 0.000 0.289 169 V C 0.070 176.137 176.094 -0.045 0.000 1.053 169 V CA -0.330 61.932 62.300 -0.063 0.000 0.996 169 V CB 1.392 33.184 31.823 -0.051 0.000 0.995 169 V HN 0.876 nan 8.190 nan 0.000 0.476 170 K N 4.237 124.612 120.400 -0.041 0.000 2.466 170 K HA 0.582 4.902 4.320 -0.000 0.000 0.260 170 K C -2.919 173.630 176.600 -0.085 0.000 1.011 170 K CA -1.849 54.407 56.287 -0.053 0.000 0.871 170 K CB 2.211 34.686 32.500 -0.040 0.000 1.404 170 K HN 0.330 nan 8.250 nan 0.000 0.450 171 P HA 0.128 nan 4.420 nan 0.000 0.281 171 P C -0.980 176.172 177.300 -0.248 0.000 1.249 171 P CA -0.552 62.457 63.100 -0.152 0.000 0.810 171 P CB 0.602 32.223 31.700 -0.133 0.000 1.008 172 A N 2.637 125.248 122.820 -0.348 0.000 2.608 172 A HA -0.097 4.223 4.320 -0.000 0.000 0.239 172 A C -0.005 177.176 177.584 -0.670 0.000 1.018 172 A CA 0.446 52.087 52.037 -0.660 0.000 0.766 172 A CB -1.191 17.134 19.000 -1.124 0.000 0.928 172 A HN 0.565 nan 8.150 nan 0.000 0.512 173 N N 2.038 120.386 118.700 -0.586 0.000 2.469 173 N HA 0.560 5.300 4.740 -0.000 0.000 0.239 173 N C -0.989 174.354 175.510 -0.278 0.000 1.053 173 N CA 0.095 52.926 53.050 -0.364 0.000 0.937 173 N CB 0.318 38.668 38.487 -0.229 0.000 1.163 173 N HN 0.446 nan 8.380 nan 0.000 0.509 183 K N 2.322 122.689 120.400 -0.055 0.000 2.703 183 K HA 0.488 4.808 4.320 -0.000 0.000 0.285 183 K C -2.094 174.506 176.600 0.000 0.000 1.014 183 K CA -1.014 55.257 56.287 -0.027 0.000 0.858 183 K CB 0.251 32.718 32.500 -0.055 0.000 1.467 183 K HN 0.511 nan 8.250 nan 0.000 0.383 184 L N 1.736 122.977 121.223 0.030 0.000 2.309 184 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 184 L C -0.854 176.053 176.870 0.062 0.000 1.036 184 L CA -0.769 54.071 54.840 0.000 0.000 0.806 184 L CB 1.530 43.598 42.059 0.015 0.000 1.220 184 L HN 0.736 nan 8.230 nan 0.000 0.429 185 D N 2.353 122.740 120.400 -0.022 0.000 2.472 185 D HA 0.187 4.827 4.640 -0.000 0.000 0.234 185 D C -1.011 175.185 176.300 -0.174 0.000 1.088 185 D CA -0.335 53.663 54.000 -0.002 0.000 0.882 185 D CB 0.421 41.308 40.800 0.145 0.000 1.037 185 D HN 0.116 nan 8.370 nan 0.000 0.520 186 Y N 2.160 122.363 120.300 -0.162 0.000 2.480 186 Y HA 0.219 4.769 4.550 -0.000 0.000 0.341 186 Y C 0.790 176.613 175.900 -0.128 0.000 1.031 186 Y CA 0.068 58.058 58.100 -0.184 0.000 1.295 186 Y CB 0.779 39.181 38.460 -0.097 0.000 1.162 186 Y HN 0.189 nan 8.280 nan 0.000 0.523 187 Q N 3.649 123.389 119.800 -0.099 0.000 2.325 187 Q HA 0.398 4.738 4.340 -0.000 0.000 0.262 187 Q C -1.380 174.639 176.000 0.031 0.000 0.968 187 Q CA -1.071 54.648 55.803 -0.140 0.000 0.877 187 Q CB 2.053 30.688 28.738 -0.172 0.000 1.253 187 Q HN 0.475 nan 8.270 nan 0.000 0.448 188 L N 3.528 124.743 121.223 -0.013 0.000 2.294 188 L HA 0.360 4.700 4.340 -0.000 0.000 0.283 188 L C -0.757 175.998 176.870 -0.191 0.000 1.015 188 L CA -0.110 54.736 54.840 0.011 0.000 0.831 188 L CB 1.056 43.041 42.059 -0.124 0.000 1.217 188 L HN 0.486 nan 8.230 nan 0.000 0.420 189 R N 6.395 126.827 120.500 -0.114 0.000 2.254 189 R HA 0.657 4.997 4.340 -0.000 0.000 0.318 189 R C -0.837 175.386 176.300 -0.128 0.000 1.031 189 R CA -0.454 55.569 56.100 -0.129 0.000 0.905 189 R CB 0.648 30.910 30.300 -0.064 0.000 1.050 189 R HN 0.818 nan 8.270 nan 0.000 0.456 190 I N 0.233 120.716 120.570 -0.144 0.000 3.002 190 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 190 I C -0.982 175.218 176.117 0.139 0.000 1.087 190 I CA -0.871 60.395 61.300 -0.057 0.000 1.017 190 I CB 2.562 40.407 38.000 -0.259 0.000 1.226 190 I HN 0.670 nan 8.210 nan 0.000 0.443 191 S N 2.174 118.041 115.700 0.279 0.000 2.556 191 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 191 S C -0.696 174.013 174.600 0.181 0.000 1.135 191 S CA -1.073 57.300 58.200 0.288 0.000 0.858 191 S CB 1.790 65.058 63.200 0.114 0.000 1.114 191 S HN 0.833 nan 8.310 nan 0.000 0.468 192 R N 1.246 121.650 120.500 -0.159 0.000 2.585 192 R HA 0.122 4.462 4.340 -0.000 0.000 0.275 192 R C 0.631 176.753 176.300 -0.298 0.000 1.018 192 R CA 0.241 55.969 56.100 -0.621 0.000 1.072 192 R CB 0.284 30.201 30.300 -0.638 0.000 0.953 192 R HN 0.680 nan 8.270 nan 0.000 0.419 193 Q N 0.000 119.614 119.800 -0.309 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.704 55.803 -0.164 0.000 1.022 193 Q CB 0.000 28.658 28.738 -0.134 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481