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 3bsz_1_F DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 R N 1.244 121.745 120.500 0.001 0.000 1.240 2 R HA -0.037 4.303 4.340 0.000 0.000 0.091 2 R C -0.269 176.032 176.300 0.002 0.000 0.586 2 R CA 1.721 57.819 56.100 -0.002 0.000 1.956 2 R CB -0.007 30.287 30.300 -0.010 0.000 0.524 2 R HN -0.010 nan 8.270 nan 0.000 0.749 3 D N -2.778 117.615 120.400 -0.011 0.000 5.308 3 D HA -0.174 4.466 4.640 0.000 0.000 0.305 3 D C -0.607 175.671 176.300 -0.037 0.000 2.365 3 D CA 0.946 54.936 54.000 -0.016 0.000 1.346 3 D CB -0.625 40.190 40.800 0.025 0.000 1.074 3 D HN 0.781 nan 8.370 nan 0.000 1.238 4 c N -0.192 118.370 118.600 -0.064 0.000 4.668 4 c HA -0.122 4.448 4.570 0.000 0.000 0.314 4 c C 0.232 174.123 174.090 -0.332 0.000 1.125 4 c CA 0.207 56.456 56.329 -0.132 0.000 2.537 4 c CB -1.935 40.572 42.510 -0.006 0.000 1.169 4 c HN 0.361 nan 8.230 nan 0.000 0.723 5 R N -0.019 120.178 120.500 -0.505 0.000 2.337 5 R HA 0.477 4.817 4.340 0.000 0.000 0.319 5 R C 1.154 176.986 176.300 -0.781 0.000 0.954 5 R CA -0.585 55.246 56.100 -0.448 0.000 0.840 5 R CB 1.240 31.394 30.300 -0.243 0.000 1.164 5 R HN 0.180 nan 8.270 nan 0.000 0.472 6 V N 1.529 120.999 119.914 -0.739 0.000 2.277 6 V HA -0.377 3.743 4.120 0.000 0.000 0.253 6 V C 2.175 178.203 176.094 -0.110 0.000 1.067 6 V CA 2.709 64.610 62.300 -0.665 0.000 1.047 6 V CB -0.484 31.171 31.823 -0.280 0.000 0.649 6 V HN 0.910 nan 8.190 nan 0.000 0.447 7 S N -1.028 114.659 115.700 -0.020 0.000 2.402 7 S HA -0.187 4.283 4.470 0.000 0.000 0.229 7 S C 2.025 176.627 174.600 0.003 0.000 1.021 7 S CA 1.537 59.790 58.200 0.088 0.000 0.974 7 S CB -0.478 62.737 63.200 0.024 0.000 0.800 7 S HN 0.506 nan 8.310 nan 0.000 0.484 8 S N 1.121 116.762 115.700 -0.098 0.000 2.368 8 S HA 0.138 4.609 4.470 0.000 0.000 0.225 8 S C 0.530 175.164 174.600 0.055 0.000 1.030 8 S CA 0.281 58.445 58.200 -0.061 0.000 0.999 8 S CB -0.665 62.469 63.200 -0.111 0.000 0.844 8 S HN 0.591 nan 8.310 nan 0.000 0.459 9 F N 2.295 122.245 119.950 0.001 0.000 2.594 9 F HA -0.100 4.427 4.527 0.000 0.000 0.384 9 F C 1.210 176.986 175.800 -0.041 0.000 1.060 9 F CA 0.097 58.091 58.000 -0.011 0.000 1.278 9 F CB 0.284 39.296 39.000 0.020 0.000 0.977 9 F HN 0.086 nan 8.300 nan 0.000 0.576 10 R N 4.577 125.154 120.500 0.128 0.000 2.295 10 R HA 0.498 4.838 4.340 0.000 0.000 0.324 10 R C -1.282 174.984 176.300 -0.057 0.000 0.968 10 R CA -0.380 55.718 56.100 -0.004 0.000 0.837 10 R CB 1.505 31.801 30.300 -0.007 0.000 1.133 10 R HN 0.569 nan 8.270 nan 0.000 0.450 11 V N 3.291 123.120 119.914 -0.142 0.000 3.211 11 V HA 0.345 4.465 4.120 0.000 0.000 0.319 11 V C -0.505 175.501 176.094 -0.147 0.000 1.096 11 V CA -0.864 61.331 62.300 -0.174 0.000 1.029 11 V CB 1.767 33.392 31.823 -0.330 0.000 1.137 11 V HN 0.727 nan 8.190 nan 0.000 0.453 12 K N 3.311 123.625 120.400 -0.143 0.000 2.383 12 K HA 0.163 4.483 4.320 0.000 0.000 0.286 12 K C 0.067 176.633 176.600 -0.057 0.000 1.051 12 K CA 0.147 56.384 56.287 -0.083 0.000 0.974 12 K CB 0.189 32.642 32.500 -0.077 0.000 0.968 12 K HN 0.771 nan 8.250 nan 0.000 0.475 13 E N 3.919 124.106 120.200 -0.022 0.000 2.343 13 E HA 0.080 4.430 4.350 0.000 0.000 0.269 13 E C -0.659 175.979 176.600 0.065 0.000 1.047 13 E CA -0.433 55.964 56.400 -0.005 0.000 0.874 13 E CB 0.290 29.982 29.700 -0.013 0.000 1.033 13 E HN 0.592 nan 8.360 nan 0.000 0.409 14 N N 1.163 119.904 118.700 0.068 0.000 2.681 14 N HA -0.216 4.524 4.740 0.000 0.000 0.259 14 N C -0.736 174.906 175.510 0.221 0.000 1.066 14 N CA 0.537 53.651 53.050 0.107 0.000 0.717 14 N CB -1.813 36.724 38.487 0.084 0.000 0.885 14 N HN 0.617 nan 8.380 nan 0.000 0.547 15 F N 0.840 120.828 119.950 0.064 0.000 2.435 15 F HA 0.223 4.750 4.527 0.000 0.000 0.316 15 F C 0.859 176.795 175.800 0.227 0.000 1.220 15 F CA -0.105 57.986 58.000 0.152 0.000 1.241 15 F CB 0.711 39.746 39.000 0.059 0.000 1.234 15 F HN 0.121 nan 8.300 nan 0.000 0.569 16 D N 2.742 122.743 120.400 -0.666 0.000 2.381 16 D HA 0.161 4.801 4.640 0.000 0.000 0.245 16 D C 0.304 176.195 176.300 -0.682 0.000 1.297 16 D CA -0.394 53.304 54.000 -0.504 0.000 0.931 16 D CB 0.845 41.438 40.800 -0.344 0.000 1.334 16 D HN 0.524 nan 8.370 nan 0.000 0.535 17 K N 0.992 121.011 120.400 -0.634 0.000 2.148 17 K HA -0.289 4.031 4.320 0.000 0.000 0.213 17 K C 1.818 178.355 176.600 -0.105 0.000 1.050 17 K CA 2.031 58.139 56.287 -0.299 0.000 0.932 17 K CB -0.080 32.384 32.500 -0.060 0.000 0.717 17 K HN 0.409 nan 8.250 nan 0.000 0.462 18 A N 1.691 124.433 122.820 -0.129 0.000 1.830 18 A HA -0.206 4.114 4.320 0.000 0.000 0.214 18 A C 2.047 179.570 177.584 -0.101 0.000 1.218 18 A CA 1.744 53.728 52.037 -0.089 0.000 0.628 18 A CB -0.736 18.196 19.000 -0.114 0.000 0.860 18 A HN 0.240 nan 8.150 nan 0.000 0.454 19 R N -2.028 118.324 120.500 -0.247 0.000 2.174 19 R HA -0.210 4.130 4.340 0.000 0.000 0.253 19 R C 1.937 178.189 176.300 -0.080 0.000 1.165 19 R CA 1.820 57.706 56.100 -0.357 0.000 0.984 19 R CB -0.530 29.216 30.300 -0.923 0.000 0.873 19 R HN 0.631 nan 8.270 nan 0.000 0.456 20 F N 1.822 121.787 119.950 0.025 0.000 2.234 20 F HA -0.052 4.475 4.527 0.000 0.000 0.296 20 F C 1.249 177.227 175.800 0.297 0.000 1.089 20 F CA 0.470 58.697 58.000 0.378 0.000 1.343 20 F CB -0.162 39.035 39.000 0.329 0.000 1.040 20 F HN -0.115 nan 8.300 nan 0.000 0.498 21 S N 0.492 116.390 115.700 0.331 0.000 2.536 21 S HA 0.367 4.837 4.470 0.000 0.000 0.290 21 S C 0.407 175.075 174.600 0.113 0.000 1.302 21 S CA 0.091 58.462 58.200 0.285 0.000 1.037 21 S CB -0.062 63.235 63.200 0.162 0.000 0.804 21 S HN 1.129 nan 8.310 nan 0.000 0.506 22 G N 0.742 109.617 108.800 0.124 0.000 2.298 22 G HA2 0.214 4.174 3.960 0.000 0.000 0.309 22 G HA3 0.214 4.174 3.960 0.000 0.000 0.309 22 G C -0.581 174.284 174.900 -0.058 0.000 1.279 22 G CA -0.399 44.672 45.100 -0.048 0.000 1.042 22 G HN 1.032 nan 8.290 nan 0.000 0.480 23 T N 0.193 114.610 114.554 -0.227 0.000 2.909 23 T HA 0.610 4.960 4.350 0.000 0.000 0.286 23 T C -0.997 173.481 174.700 -0.370 0.000 1.002 23 T CA 0.513 62.466 62.100 -0.246 0.000 1.074 23 T CB 0.858 69.585 68.868 -0.234 0.000 0.984 23 T HN 0.490 nan 8.240 nan 0.000 0.495 24 W N 1.291 122.406 121.300 -0.308 0.000 3.256 24 W HA 0.501 5.161 4.660 0.000 0.000 0.324 24 W C -1.570 174.758 176.519 -0.318 0.000 1.196 24 W CA -1.010 56.212 57.345 -0.206 0.000 1.206 24 W CB 1.502 30.826 29.460 -0.227 0.000 1.385 24 W HN 0.595 nan 8.180 nan 0.000 0.522 25 Y N 1.746 122.302 120.300 0.425 0.000 2.393 25 Y HA 0.653 5.204 4.550 0.000 0.000 0.341 25 Y C 0.487 176.693 175.900 0.512 0.000 0.988 25 Y CA -1.358 56.947 58.100 0.343 0.000 1.078 25 Y CB 1.693 40.244 38.460 0.151 0.000 1.203 25 Y HN 0.411 nan 8.280 nan 0.000 0.453 26 A N 4.228 127.466 122.820 0.697 0.000 2.354 26 A HA 0.368 4.688 4.320 0.000 0.000 0.281 26 A C 0.466 178.354 177.584 0.507 0.000 1.174 26 A CA -0.429 52.023 52.037 0.692 0.000 0.828 26 A CB 0.290 19.688 19.000 0.662 0.000 1.099 26 A HN 0.848 nan 8.150 nan 0.000 0.516 27 M N 1.462 121.279 119.600 0.361 0.000 2.556 27 M HA 0.298 4.778 4.480 0.000 0.000 0.264 27 M C 0.877 177.305 176.300 0.214 0.000 1.163 27 M CA 1.184 56.627 55.300 0.237 0.000 1.186 27 M CB -1.224 31.471 32.600 0.158 0.000 1.321 27 M HN 0.795 nan 8.290 nan 0.000 0.485 28 A N 0.900 123.842 122.820 0.204 0.000 2.569 28 A HA 0.758 5.078 4.320 0.000 0.000 0.290 28 A C -0.632 177.095 177.584 0.238 0.000 1.136 28 A CA -0.620 51.541 52.037 0.206 0.000 0.710 28 A CB 2.153 21.243 19.000 0.149 0.000 1.303 28 A HN 0.291 nan 8.150 nan 0.000 0.413 29 K N -0.173 120.356 120.400 0.216 0.000 2.373 29 K HA 0.744 5.064 4.320 0.000 0.000 0.274 29 K C -1.482 174.891 176.600 -0.378 0.000 1.024 29 K CA -1.028 55.198 56.287 -0.102 0.000 0.867 29 K CB 1.284 33.643 32.500 -0.235 0.000 1.524 29 K HN 0.388 nan 8.250 nan 0.000 0.406 30 K N 1.508 121.566 120.400 -0.569 0.000 2.637 30 K HA 0.213 4.533 4.320 0.000 0.000 0.248 30 K C -1.710 174.646 176.600 -0.407 0.000 0.971 30 K CA -0.366 55.545 56.287 -0.626 0.000 0.858 30 K CB 1.583 33.545 32.500 -0.896 0.000 1.170 30 K HN 0.689 nan 8.250 nan 0.000 0.443 31 D N 6.181 126.412 120.400 -0.281 0.000 2.358 31 D HA 0.159 4.799 4.640 0.000 0.000 0.258 31 D C -1.756 174.309 176.300 -0.392 0.000 1.223 31 D CA -0.947 52.878 54.000 -0.292 0.000 0.886 31 D CB 0.980 41.714 40.800 -0.111 0.000 1.120 31 D HN 0.311 nan 8.370 nan 0.000 0.482 32 P HA 0.105 nan 4.420 nan 0.000 0.293 32 P C -0.057 177.072 177.300 -0.284 0.000 1.298 32 P CA -0.493 62.359 63.100 -0.415 0.000 0.757 32 P CB 1.161 32.589 31.700 -0.452 0.000 1.262 33 E N -1.185 118.906 120.200 -0.181 0.000 2.371 33 E HA 0.404 4.755 4.350 0.000 0.000 0.257 33 E C 0.619 177.165 176.600 -0.091 0.000 1.134 33 E CA 0.227 56.561 56.400 -0.110 0.000 0.919 33 E CB -0.023 29.636 29.700 -0.069 0.000 1.025 33 E HN 0.784 nan 8.360 nan 0.000 0.438 34 G N 0.448 109.222 108.800 -0.042 0.000 2.615 34 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 34 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 34 G C -0.560 174.352 174.900 0.021 0.000 1.339 34 G CA -0.730 44.368 45.100 -0.003 0.000 0.884 34 G HN 0.406 nan 8.290 nan 0.000 0.559 35 L N -0.363 120.896 121.223 0.061 0.000 2.439 35 L HA 0.827 5.167 4.340 0.000 0.000 0.261 35 L C 0.261 177.247 176.870 0.192 0.000 1.153 35 L CA -0.484 54.413 54.840 0.096 0.000 0.808 35 L CB 1.131 43.241 42.059 0.084 0.000 1.126 35 L HN 0.656 nan 8.230 nan 0.000 0.460 36 F N 0.461 120.369 119.950 -0.069 0.000 2.708 36 F HA 0.286 4.813 4.527 0.000 0.000 0.309 36 F C -0.844 174.902 175.800 -0.091 0.000 1.120 36 F CA -1.063 56.871 58.000 -0.111 0.000 0.978 36 F CB 1.197 40.107 39.000 -0.149 0.000 1.283 36 F HN 0.109 nan 8.300 nan 0.000 0.439 37 L N 5.654 126.487 121.223 -0.650 0.000 2.737 37 L HA -0.099 4.241 4.340 0.000 0.000 0.275 37 L C 0.761 177.429 176.870 -0.335 0.000 1.179 37 L CA 0.719 55.271 54.840 -0.481 0.000 0.970 37 L CB 0.268 41.992 42.059 -0.558 0.000 1.268 37 L HN 0.760 nan 8.230 nan 0.000 0.485 38 Q N 2.620 122.317 119.800 -0.173 0.000 1.808 38 Q HA 0.011 4.351 4.340 0.000 0.000 0.286 38 Q C -0.057 175.885 176.000 -0.096 0.000 0.955 38 Q CA 0.585 56.327 55.803 -0.102 0.000 0.877 38 Q CB 0.086 28.776 28.738 -0.081 0.000 0.917 38 Q HN 0.806 nan 8.270 nan 0.000 0.436 39 D N -1.044 119.285 120.400 -0.119 0.000 2.385 39 D HA 0.211 4.851 4.640 0.000 0.000 0.254 39 D C -0.864 175.347 176.300 -0.149 0.000 1.053 39 D CA -0.688 53.238 54.000 -0.124 0.000 0.992 39 D CB 0.564 41.281 40.800 -0.137 0.000 1.145 39 D HN 0.206 nan 8.370 nan 0.000 0.523 40 N N -1.195 117.367 118.700 -0.229 0.000 2.726 40 N HA -0.141 4.599 4.740 0.000 0.000 0.253 40 N C -1.405 173.999 175.510 -0.178 0.000 1.059 40 N CA 0.257 53.119 53.050 -0.314 0.000 0.701 40 N CB -1.213 37.204 38.487 -0.117 0.000 0.899 40 N HN 0.403 nan 8.380 nan 0.000 0.548 41 I N 0.059 120.567 120.570 -0.103 0.000 2.396 41 I HA 0.538 4.708 4.170 0.000 0.000 0.292 41 I C 0.248 176.453 176.117 0.148 0.000 0.999 41 I CA -0.618 60.699 61.300 0.027 0.000 1.310 41 I CB 1.716 39.775 38.000 0.099 0.000 1.404 41 I HN -0.007 nan 8.210 nan 0.000 0.496 42 V N 5.941 125.859 119.914 0.007 0.000 2.752 42 V HA 0.878 4.998 4.120 0.000 0.000 0.302 42 V C -1.021 174.946 176.094 -0.211 0.000 1.133 42 V CA -0.242 62.013 62.300 -0.074 0.000 0.919 42 V CB 1.625 33.386 31.823 -0.103 0.000 1.026 42 V HN 0.902 nan 8.190 nan 0.000 0.429 43 A N 4.631 127.275 122.820 -0.293 0.000 2.330 43 A HA 0.971 5.291 4.320 0.000 0.000 0.329 43 A C -0.729 176.726 177.584 -0.215 0.000 1.135 43 A CA -0.639 51.197 52.037 -0.334 0.000 0.817 43 A CB 1.875 20.564 19.000 -0.518 0.000 1.269 43 A HN 0.989 nan 8.150 nan 0.000 0.469 44 E N 0.644 120.716 120.200 -0.214 0.000 2.373 44 E HA 0.542 4.893 4.350 0.000 0.000 0.251 44 E C -1.829 174.733 176.600 -0.064 0.000 0.923 44 E CA -0.112 56.237 56.400 -0.086 0.000 0.798 44 E CB 0.373 30.005 29.700 -0.114 0.000 1.303 44 E HN 0.423 nan 8.360 nan 0.000 0.412 45 F N 2.164 122.183 119.950 0.114 0.000 2.375 45 F HA 0.582 5.109 4.527 0.000 0.000 0.333 45 F C 0.575 176.455 175.800 0.134 0.000 1.104 45 F CA 0.008 58.124 58.000 0.193 0.000 1.149 45 F CB 1.869 41.120 39.000 0.419 0.000 1.190 45 F HN 0.302 nan 8.300 nan 0.000 0.533 46 S N 2.392 118.265 115.700 0.289 0.000 2.428 46 S HA 0.278 4.748 4.470 0.000 0.000 0.269 46 S C -1.457 173.229 174.600 0.143 0.000 1.026 46 S CA -0.671 57.635 58.200 0.177 0.000 1.019 46 S CB 0.490 63.747 63.200 0.095 0.000 1.191 46 S HN 0.576 nan 8.310 nan 0.000 0.429 47 V N 4.206 124.199 119.914 0.131 0.000 2.785 47 V HA 0.666 4.786 4.120 0.000 0.000 0.300 47 V C -0.155 175.981 176.094 0.070 0.000 1.062 47 V CA 0.122 62.483 62.300 0.101 0.000 1.029 47 V CB 1.348 33.221 31.823 0.083 0.000 1.024 47 V HN 0.991 nan 8.190 nan 0.000 0.477 48 D N 3.276 123.716 120.400 0.066 0.000 2.588 48 D HA 0.251 4.891 4.640 0.000 0.000 0.268 48 D C 0.985 177.310 176.300 0.042 0.000 1.176 48 D CA -0.003 54.027 54.000 0.050 0.000 1.080 48 D CB 0.338 41.169 40.800 0.052 0.000 1.186 48 D HN 0.603 nan 8.370 nan 0.000 0.619 49 E N -0.628 119.592 120.200 0.035 0.000 2.118 49 E HA -0.253 4.097 4.350 0.000 0.000 0.195 49 E C 1.603 178.224 176.600 0.034 0.000 0.992 49 E CA 1.936 58.354 56.400 0.029 0.000 0.804 49 E CB -0.974 28.741 29.700 0.024 0.000 0.741 49 E HN 0.625 nan 8.360 nan 0.000 0.458 50 T N -2.711 111.869 114.554 0.043 0.000 3.072 50 T HA 0.218 4.568 4.350 0.000 0.000 0.266 50 T C 1.573 176.308 174.700 0.058 0.000 1.127 50 T CA 1.176 63.304 62.100 0.048 0.000 1.107 50 T CB 0.067 68.966 68.868 0.052 0.000 0.910 50 T HN 0.483 nan 8.240 nan 0.000 0.513 51 G N 0.447 109.284 108.800 0.062 0.000 2.213 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 51 G C -0.057 174.905 174.900 0.102 0.000 0.992 51 G CA 0.160 45.304 45.100 0.074 0.000 0.632 51 G HN 0.892 nan 8.290 nan 0.000 0.511 52 Q N 0.446 120.310 119.800 0.107 0.000 2.395 52 Q HA 0.562 4.902 4.340 0.000 0.000 0.271 52 Q C 0.320 176.403 176.000 0.139 0.000 1.026 52 Q CA 0.033 55.916 55.803 0.134 0.000 0.900 52 Q CB 0.361 29.171 28.738 0.121 0.000 1.266 52 Q HN 0.520 nan 8.270 nan 0.000 0.430 53 M N 3.170 122.875 119.600 0.175 0.000 2.311 53 M HA 0.411 4.891 4.480 0.000 0.000 0.325 53 M C -1.332 175.196 176.300 0.380 0.000 1.061 53 M CA -0.316 55.105 55.300 0.203 0.000 0.957 53 M CB 1.584 34.224 32.600 0.067 0.000 1.646 53 M HN 0.831 nan 8.290 nan 0.000 0.434 54 S N 3.431 119.307 115.700 0.294 0.000 2.745 54 S HA 1.056 5.526 4.470 0.000 0.000 0.306 54 S C -0.936 173.731 174.600 0.111 0.000 1.137 54 S CA -0.624 57.676 58.200 0.167 0.000 0.900 54 S CB 2.059 65.265 63.200 0.010 0.000 1.176 54 S HN 1.030 nan 8.310 nan 0.000 0.520 55 A N -0.037 122.692 122.820 -0.151 0.000 2.586 55 A HA 0.836 5.156 4.320 0.000 0.000 0.290 55 A C -0.908 176.466 177.584 -0.350 0.000 1.086 55 A CA -0.778 51.076 52.037 -0.304 0.000 0.665 55 A CB 1.177 19.810 19.000 -0.611 0.000 1.279 55 A HN 0.898 nan 8.150 nan 0.000 0.423 56 T N 0.323 114.678 114.554 -0.331 0.000 2.909 56 T HA 0.796 5.146 4.350 0.000 0.000 0.299 56 T C -0.722 173.798 174.700 -0.301 0.000 1.073 56 T CA 0.225 62.155 62.100 -0.283 0.000 0.999 56 T CB 1.829 70.585 68.868 -0.187 0.000 1.098 56 T HN 2.005 nan 8.240 nan 0.000 0.477 57 A N 2.586 125.238 122.820 -0.279 0.000 2.547 57 A HA 0.569 4.889 4.320 0.000 0.000 0.279 57 A C -0.700 176.758 177.584 -0.210 0.000 1.088 57 A CA -0.907 50.969 52.037 -0.268 0.000 0.796 57 A CB 0.690 19.488 19.000 -0.337 0.000 1.308 57 A HN 0.698 nan 8.150 nan 0.000 0.415 58 K N 1.280 121.583 120.400 -0.161 0.000 2.339 58 K HA 0.541 4.861 4.320 0.000 0.000 0.286 58 K C 0.357 176.891 176.600 -0.110 0.000 1.050 58 K CA 0.297 56.513 56.287 -0.119 0.000 0.956 58 K CB 1.423 33.874 32.500 -0.080 0.000 0.990 58 K HN 0.853 nan 8.250 nan 0.000 0.475 59 G N 1.881 110.612 108.800 -0.115 0.000 2.720 59 G HA2 0.267 4.227 3.960 0.000 0.000 0.295 59 G HA3 0.267 4.227 3.960 0.000 0.000 0.295 59 G C -1.521 173.317 174.900 -0.103 0.000 1.437 59 G CA -0.786 44.246 45.100 -0.114 0.000 0.886 59 G HN 0.474 nan 8.290 nan 0.000 0.509 60 R N -0.022 120.425 120.500 -0.090 0.000 2.500 60 R HA 0.722 5.062 4.340 0.000 0.000 0.275 60 R C -1.341 174.881 176.300 -0.129 0.000 1.051 60 R CA -0.499 55.552 56.100 -0.083 0.000 1.088 60 R CB 1.717 31.956 30.300 -0.101 0.000 1.063 60 R HN 0.473 nan 8.270 nan 0.000 0.511 61 V N 4.323 124.161 119.914 -0.127 0.000 2.817 61 V HA 0.313 4.433 4.120 0.000 0.000 0.303 61 V C -0.409 175.623 176.094 -0.103 0.000 1.151 61 V CA -0.692 61.538 62.300 -0.116 0.000 0.929 61 V CB 2.068 33.820 31.823 -0.118 0.000 1.030 61 V HN 0.855 nan 8.190 nan 0.000 0.427 62 R N 4.974 125.442 120.500 -0.055 0.000 4.263 62 R HA 0.280 4.620 4.340 0.000 0.000 0.248 62 R C 0.347 176.677 176.300 0.049 0.000 1.796 62 R CA -0.280 55.816 56.100 -0.006 0.000 1.518 62 R CB -0.000 30.303 30.300 0.006 0.000 1.342 62 R HN 0.663 nan 8.270 nan 0.000 0.706 63 L N 1.620 122.855 121.223 0.020 0.000 2.653 63 L HA -0.205 4.135 4.340 0.000 0.000 0.288 63 L C 1.270 178.299 176.870 0.264 0.000 1.243 63 L CA 0.843 55.751 54.840 0.114 0.000 0.906 63 L CB 0.293 42.394 42.059 0.069 0.000 1.154 63 L HN 0.652 nan 8.230 nan 0.000 0.498 64 L N 2.534 123.892 121.223 0.225 0.000 3.639 64 L HA -0.411 3.929 4.340 0.000 0.000 0.053 64 L C -0.319 176.643 176.870 0.154 0.000 4.336 64 L CA 1.689 56.653 54.840 0.207 0.000 0.628 64 L CB -0.691 41.541 42.059 0.287 0.000 3.503 64 L HN 1.054 nan 8.230 nan 0.000 0.874 65 N N -0.733 118.082 118.700 0.191 0.000 6.624 65 N HA 0.045 4.785 4.740 0.000 0.000 0.116 65 N C -0.376 175.229 175.510 0.158 0.000 0.954 65 N CA 0.476 53.607 53.050 0.134 0.000 1.155 65 N CB 0.213 38.750 38.487 0.083 0.000 1.396 65 N HN 0.769 nan 8.380 nan 0.000 1.009 66 N N 0.877 119.661 118.700 0.140 0.000 2.895 66 N HA -0.233 4.507 4.740 0.000 0.000 0.237 66 N C -0.668 175.004 175.510 0.270 0.000 0.934 66 N CA 1.297 54.434 53.050 0.145 0.000 0.984 66 N CB -1.378 37.162 38.487 0.088 0.000 1.089 66 N HN 0.662 nan 8.380 nan 0.000 0.604 67 W N 2.029 123.350 121.300 0.036 0.000 2.289 67 W HA 0.376 5.036 4.660 0.000 0.000 0.342 67 W C -1.165 175.398 176.519 0.072 0.000 0.958 67 W CA -0.629 56.747 57.345 0.051 0.000 1.492 67 W CB 0.400 29.889 29.460 0.048 0.000 1.336 67 W HN -0.039 nan 8.180 nan 0.000 0.371 68 D N 4.509 125.045 120.400 0.226 0.000 2.443 68 D HA 0.181 4.821 4.640 0.000 0.000 0.221 68 D C -0.512 175.706 176.300 -0.136 0.000 1.097 68 D CA 0.068 54.076 54.000 0.013 0.000 0.865 68 D CB 1.728 42.582 40.800 0.091 0.000 1.034 68 D HN -0.032 nan 8.370 nan 0.000 0.511 69 V N 3.030 122.724 119.914 -0.367 0.000 2.328 69 V HA 0.107 4.227 4.120 0.000 0.000 0.278 69 V C 0.518 176.518 176.094 -0.155 0.000 1.021 69 V CA -0.941 61.118 62.300 -0.401 0.000 0.838 69 V CB 1.470 32.920 31.823 -0.622 0.000 0.999 69 V HN 0.608 nan 8.190 nan 0.000 0.447 70 c N 6.388 124.963 118.600 -0.042 0.000 2.657 70 c HA 0.592 5.162 4.570 0.000 0.000 0.404 70 c C 1.025 175.063 174.090 -0.087 0.000 1.369 70 c CA -0.419 55.903 56.329 -0.012 0.000 1.665 70 c CB -1.039 41.479 42.510 0.014 0.000 2.453 70 c HN 0.986 nan 8.230 nan 0.000 0.599 71 A N 5.258 128.009 122.820 -0.115 0.000 2.290 71 A HA 0.489 4.809 4.320 0.000 0.000 0.310 71 A C -0.245 177.259 177.584 -0.133 0.000 1.202 71 A CA -0.250 51.699 52.037 -0.146 0.000 0.837 71 A CB 0.422 19.315 19.000 -0.180 0.000 1.139 71 A HN 0.856 nan 8.150 nan 0.000 0.509 72 D N 3.470 123.798 120.400 -0.120 0.000 2.467 72 D HA 0.356 4.996 4.640 0.000 0.000 0.220 72 D C -0.055 176.172 176.300 -0.123 0.000 1.103 72 D CA -0.056 53.878 54.000 -0.109 0.000 0.886 72 D CB 0.312 41.069 40.800 -0.071 0.000 1.025 72 D HN 0.342 nan 8.370 nan 0.000 0.514 73 M N 1.331 120.826 119.600 -0.174 0.000 2.371 73 M HA 0.493 4.973 4.480 0.000 0.000 0.301 73 M C -0.102 176.025 176.300 -0.287 0.000 1.173 73 M CA -0.967 54.201 55.300 -0.220 0.000 1.020 73 M CB 1.569 34.005 32.600 -0.274 0.000 1.490 73 M HN -0.031 nan 8.290 nan 0.000 0.485 74 V N -0.468 119.183 119.914 -0.437 0.000 3.000 74 V HA 0.831 4.951 4.120 0.000 0.000 0.300 74 V C -0.498 175.036 176.094 -0.933 0.000 1.251 74 V CA -0.659 61.286 62.300 -0.591 0.000 0.972 74 V CB 2.498 34.044 31.823 -0.462 0.000 1.065 74 V HN 1.024 nan 8.190 nan 0.000 0.431 75 G N 1.326 109.638 108.800 -0.814 0.000 2.746 75 G HA2 0.650 4.610 3.960 0.000 0.000 0.297 75 G HA3 0.650 4.610 3.960 0.000 0.000 0.297 75 G C -0.767 173.641 174.900 -0.821 0.000 1.426 75 G CA -0.230 44.348 45.100 -0.870 0.000 0.989 75 G HN 0.776 nan 8.290 nan 0.000 0.520 76 T N -0.520 113.648 114.554 -0.644 0.000 2.767 76 T HA 0.624 4.974 4.350 0.000 0.000 0.284 76 T C -0.577 173.890 174.700 -0.388 0.000 0.973 76 T CA -0.571 61.304 62.100 -0.375 0.000 0.996 76 T CB 1.005 69.825 68.868 -0.079 0.000 0.927 76 T HN 0.225 nan 8.240 nan 0.000 0.456 77 F N 2.004 121.938 119.950 -0.027 0.000 2.411 77 F HA 0.433 4.961 4.527 0.000 0.000 0.355 77 F C 1.384 177.260 175.800 0.126 0.000 1.117 77 F CA -0.732 57.283 58.000 0.026 0.000 1.139 77 F CB 1.293 40.200 39.000 -0.156 0.000 1.120 77 F HN 0.620 nan 8.300 nan 0.000 0.493 78 T N 2.447 117.213 114.554 0.353 0.000 2.882 78 T HA 0.228 4.578 4.350 0.000 0.000 0.287 78 T C -0.285 174.687 174.700 0.454 0.000 0.992 78 T CA -1.057 61.230 62.100 0.312 0.000 1.076 78 T CB 0.289 69.291 68.868 0.224 0.000 0.961 78 T HN 0.412 nan 8.240 nan 0.000 0.490 79 D N 2.970 123.601 120.400 0.386 0.000 2.341 79 D HA 0.357 4.997 4.640 0.000 0.000 0.245 79 D C 0.231 176.657 176.300 0.209 0.000 1.106 79 D CA 0.129 54.367 54.000 0.397 0.000 0.905 79 D CB 1.471 42.450 40.800 0.299 0.000 1.202 79 D HN 0.549 nan 8.370 nan 0.000 0.426 80 T N -0.413 114.179 114.554 0.063 0.000 2.940 80 T HA 0.121 4.471 4.350 0.000 0.000 0.288 80 T C 0.675 175.340 174.700 -0.060 0.000 1.045 80 T CA -0.775 61.327 62.100 0.003 0.000 1.018 80 T CB 0.879 69.733 68.868 -0.025 0.000 1.151 80 T HN 0.367 nan 8.240 nan 0.000 0.529 81 E N 1.500 121.675 120.200 -0.043 0.000 2.453 81 E HA -0.071 4.279 4.350 0.000 0.000 0.207 81 E C -0.364 176.175 176.600 -0.101 0.000 1.212 81 E CA 0.447 56.816 56.400 -0.052 0.000 0.959 81 E CB -0.174 29.506 29.700 -0.034 0.000 0.957 81 E HN 0.376 nan 8.360 nan 0.000 0.540 82 D N 0.336 120.637 120.400 -0.166 0.000 2.891 82 D HA 0.091 4.731 4.640 0.000 0.000 0.224 82 D C -1.998 174.123 176.300 -0.299 0.000 1.321 82 D CA -2.200 51.667 54.000 -0.223 0.000 0.929 82 D CB 2.027 42.646 40.800 -0.302 0.000 1.551 82 D HN -0.262 nan 8.370 nan 0.000 0.574 83 P HA -0.152 nan 4.420 nan 0.000 0.218 83 P C 0.879 178.107 177.300 -0.119 0.000 1.146 83 P CA 1.073 64.134 63.100 -0.065 0.000 0.813 83 P CB 0.448 32.183 31.700 0.060 0.000 0.778 84 A N -0.062 122.587 122.820 -0.285 0.000 1.911 84 A HA 0.032 4.352 4.320 0.000 0.000 0.212 84 A C 1.364 178.513 177.584 -0.724 0.000 1.189 84 A CA 0.483 52.262 52.037 -0.429 0.000 0.639 84 A CB -0.500 18.287 19.000 -0.355 0.000 0.839 84 A HN 0.120 nan 8.150 nan 0.000 0.449 85 K N -0.581 119.372 120.400 -0.744 0.000 2.326 85 K HA 0.481 4.801 4.320 0.000 0.000 0.275 85 K C -1.459 174.739 176.600 -0.670 0.000 1.018 85 K CA 0.363 56.283 56.287 -0.610 0.000 0.962 85 K CB 0.414 32.562 32.500 -0.585 0.000 0.953 85 K HN 0.273 nan 8.250 nan 0.000 0.475 86 F N 0.437 120.545 119.950 0.264 0.000 2.668 86 F HA 0.353 4.880 4.527 0.000 0.000 0.309 86 F C -0.408 175.644 175.800 0.419 0.000 1.117 86 F CA -0.974 57.230 58.000 0.341 0.000 0.951 86 F CB 1.751 40.986 39.000 0.391 0.000 1.323 86 F HN 0.138 nan 8.300 nan 0.000 0.451 87 K N 2.260 123.025 120.400 0.608 0.000 2.450 87 K HA 0.487 4.807 4.320 0.000 0.000 0.257 87 K C -1.138 175.677 176.600 0.359 0.000 0.953 87 K CA -0.611 55.926 56.287 0.417 0.000 0.844 87 K CB 2.287 34.959 32.500 0.287 0.000 1.103 87 K HN 0.672 nan 8.250 nan 0.000 0.429 88 M N 4.186 123.959 119.600 0.288 0.000 2.055 88 M HA 0.211 4.691 4.480 0.000 0.000 0.347 88 M C -0.651 175.674 176.300 0.041 0.000 1.123 88 M CA -0.598 54.714 55.300 0.021 0.000 1.035 88 M CB 0.450 33.002 32.600 -0.080 0.000 1.484 88 M HN 0.271 nan 8.290 nan 0.000 0.428 89 K N 5.362 125.715 120.400 -0.078 0.000 2.185 89 K HA 0.481 4.801 4.320 0.000 0.000 0.271 89 K C -1.553 174.920 176.600 -0.212 0.000 1.013 89 K CA 0.111 56.350 56.287 -0.080 0.000 0.943 89 K CB 0.616 33.121 32.500 0.007 0.000 0.998 89 K HN 0.637 nan 8.250 nan 0.000 0.468 90 Y N -0.095 120.053 120.300 -0.252 0.000 2.905 90 Y HA 0.776 5.326 4.550 0.000 0.000 0.322 90 Y C -1.565 174.208 175.900 -0.213 0.000 1.455 90 Y CA -1.376 56.366 58.100 -0.597 0.000 1.083 90 Y CB 0.718 38.885 38.460 -0.489 0.000 1.473 90 Y HN 0.752 nan 8.280 nan 0.000 0.449 91 W N -1.072 120.326 121.300 0.162 0.000 3.153 91 W HA 0.630 5.290 4.660 0.000 0.000 0.366 91 W C -1.487 175.045 176.519 0.021 0.000 0.833 91 W CA -1.503 55.869 57.345 0.045 0.000 0.919 91 W CB 0.132 29.554 29.460 -0.063 0.000 1.461 91 W HN 1.036 nan 8.180 nan 0.000 0.530 92 G N 0.245 109.223 108.800 0.297 0.000 2.417 92 G HA2 0.532 4.492 3.960 0.000 0.000 0.334 92 G HA3 0.532 4.492 3.960 0.000 0.000 0.334 92 G C 0.126 175.160 174.900 0.225 0.000 1.150 92 G CA -0.364 44.802 45.100 0.111 0.000 0.923 92 G HN 1.033 nan 8.290 nan 0.000 0.485 93 V N 1.332 121.317 119.914 0.117 0.000 2.255 93 V HA -0.045 4.075 4.120 0.000 0.000 0.247 93 V C 2.142 178.269 176.094 0.055 0.000 1.051 93 V CA 1.745 64.114 62.300 0.116 0.000 1.018 93 V CB -1.460 30.395 31.823 0.054 0.000 0.641 93 V HN 0.872 nan 8.190 nan 0.000 0.445 94 A N -0.188 122.629 122.820 -0.006 0.000 2.425 94 A HA 0.292 4.612 4.320 0.000 0.000 0.242 94 A C 1.770 179.316 177.584 -0.062 0.000 1.077 94 A CA 0.726 52.752 52.037 -0.018 0.000 0.781 94 A CB 0.444 19.395 19.000 -0.082 0.000 1.020 94 A HN 0.236 nan 8.150 nan 0.000 0.494 95 S N 0.296 116.019 115.700 0.039 0.000 2.377 95 S HA -0.096 4.374 4.470 0.000 0.000 0.223 95 S C 1.571 176.198 174.600 0.045 0.000 1.030 95 S CA 1.714 59.942 58.200 0.047 0.000 0.970 95 S CB -0.615 62.642 63.200 0.094 0.000 0.830 95 S HN 0.914 nan 8.310 nan 0.000 0.473 96 F N 1.401 121.395 119.950 0.073 0.000 2.408 96 F HA 0.282 4.809 4.527 0.000 0.000 0.300 96 F C 0.455 176.308 175.800 0.088 0.000 1.090 96 F CA -0.066 57.985 58.000 0.085 0.000 1.427 96 F CB -0.723 38.347 39.000 0.116 0.000 1.070 96 F HN -0.011 nan 8.300 nan 0.000 0.549 97 L N 2.973 123.805 121.223 -0.651 0.000 2.562 97 L HA -0.030 4.310 4.340 0.000 0.000 0.271 97 L C 0.869 177.681 176.870 -0.097 0.000 1.167 97 L CA 0.090 54.667 54.840 -0.438 0.000 0.917 97 L CB 0.206 42.000 42.059 -0.441 0.000 1.187 97 L HN 0.344 nan 8.230 nan 0.000 0.482 98 Q N 4.715 124.508 119.800 -0.013 0.000 3.130 98 Q HA -0.128 4.212 4.340 0.000 0.000 0.382 98 Q C -0.759 175.328 176.000 0.145 0.000 1.060 98 Q CA 0.999 56.852 55.803 0.084 0.000 1.211 98 Q CB 0.398 29.206 28.738 0.116 0.000 1.041 98 Q HN 0.470 nan 8.270 nan 0.000 0.440 99 K N 2.352 122.808 120.400 0.093 0.000 2.118 99 K HA 0.818 5.138 4.320 0.000 0.000 0.254 99 K C -0.161 176.312 176.600 -0.212 0.000 0.961 99 K CA -0.267 56.030 56.287 0.016 0.000 0.876 99 K CB 1.894 34.410 32.500 0.026 0.000 1.077 99 K HN 0.800 nan 8.250 nan 0.000 0.440 100 G N 0.676 108.957 108.800 -0.866 0.000 2.451 100 G HA2 0.164 4.124 3.960 0.000 0.000 0.292 100 G HA3 0.164 4.124 3.960 0.000 0.000 0.292 100 G C -1.973 172.208 174.900 -1.199 0.000 1.427 100 G CA -0.606 43.925 45.100 -0.948 0.000 0.792 100 G HN 0.508 nan 8.290 nan 0.000 0.498 101 N N 0.707 119.195 118.700 -0.354 0.000 2.533 101 N HA 0.432 5.172 4.740 0.000 0.000 0.289 101 N C -1.766 173.844 175.510 0.168 0.000 1.103 101 N CA -0.363 52.655 53.050 -0.053 0.000 0.877 101 N CB 2.156 40.623 38.487 -0.034 0.000 1.419 101 N HN 0.446 nan 8.380 nan 0.000 0.517 102 D N 0.748 121.338 120.400 0.317 0.000 2.533 102 D HA 0.394 5.034 4.640 0.000 0.000 0.247 102 D C -0.394 176.050 176.300 0.241 0.000 1.056 102 D CA -0.304 53.859 54.000 0.272 0.000 1.054 102 D CB 1.166 42.187 40.800 0.368 0.000 1.400 102 D HN 0.332 nan 8.370 nan 0.000 0.533 103 D N -0.796 119.704 120.400 0.167 0.000 2.433 103 D HA 0.304 4.944 4.640 0.000 0.000 0.255 103 D C -0.639 175.859 176.300 0.329 0.000 1.226 103 D CA 0.304 54.429 54.000 0.208 0.000 1.015 103 D CB 0.726 41.553 40.800 0.045 0.000 1.091 103 D HN 0.280 nan 8.370 nan 0.000 0.527 104 H N -0.399 118.862 119.070 0.318 0.000 3.289 104 H HA 0.209 4.765 4.556 0.000 0.000 0.330 104 H C -1.723 173.937 175.328 0.553 0.000 1.187 104 H CA -0.538 55.748 56.048 0.397 0.000 1.601 104 H CB 0.092 30.190 29.762 0.560 0.000 1.997 104 H HN 0.168 nan 8.280 nan 0.000 0.489 105 W N 6.486 127.707 121.300 -0.131 0.000 2.329 105 W HA 0.363 5.023 4.660 0.000 0.000 0.312 105 W C -0.284 176.006 176.519 -0.382 0.000 1.054 105 W CA -1.211 56.017 57.345 -0.195 0.000 1.245 105 W CB 0.732 30.129 29.460 -0.106 0.000 1.255 105 W HN 0.497 nan 8.180 nan 0.000 0.436 106 I N 5.472 125.832 120.570 -0.351 0.000 2.472 106 I HA -0.104 4.066 4.170 0.000 0.000 0.305 106 I C 1.413 177.325 176.117 -0.342 0.000 1.196 106 I CA 0.215 61.175 61.300 -0.567 0.000 1.613 106 I CB -0.739 36.519 38.000 -1.237 0.000 1.501 106 I HN 0.218 nan 8.210 nan 0.000 0.754 107 V N 4.759 124.584 119.914 -0.149 0.000 2.236 107 V HA -0.295 3.825 4.120 0.000 0.000 0.255 107 V C 0.937 176.968 176.094 -0.106 0.000 1.068 107 V CA 2.194 64.445 62.300 -0.081 0.000 1.044 107 V CB -0.447 31.355 31.823 -0.036 0.000 0.653 107 V HN 0.833 nan 8.190 nan 0.000 0.448 108 D N -3.842 116.511 120.400 -0.078 0.000 2.692 108 D HA 0.532 5.172 4.640 0.000 0.000 0.290 108 D C -0.708 175.634 176.300 0.069 0.000 1.281 108 D CA 0.405 54.401 54.000 -0.007 0.000 0.804 108 D CB 2.142 42.976 40.800 0.057 0.000 1.331 108 D HN 0.259 nan 8.370 nan 0.000 0.432 109 T N -0.858 113.746 114.554 0.084 0.000 2.669 109 T HA 0.341 4.691 4.350 0.000 0.000 0.305 109 T C -1.769 172.613 174.700 -0.530 0.000 1.838 109 T CA 0.001 61.979 62.100 -0.204 0.000 0.978 109 T CB 0.694 69.438 68.868 -0.206 0.000 1.851 109 T HN 0.490 nan 8.240 nan 0.000 0.503 110 D N 0.145 120.021 120.400 -0.872 0.000 2.540 110 D HA 0.168 4.809 4.640 0.000 0.000 0.229 110 D C 0.805 177.054 176.300 -0.085 0.000 1.250 110 D CA -0.046 53.696 54.000 -0.429 0.000 0.817 110 D CB -0.207 40.329 40.800 -0.440 0.000 1.060 110 D HN 0.597 nan 8.370 nan 0.000 0.508 111 Y N 1.276 121.559 120.300 -0.028 0.000 2.818 111 Y HA -0.411 4.139 4.550 0.000 0.000 0.487 111 Y C 1.709 177.648 175.900 0.064 0.000 1.146 111 Y CA 1.963 60.129 58.100 0.109 0.000 2.839 111 Y CB -1.663 36.838 38.460 0.069 0.000 0.893 111 Y HN 0.360 nan 8.280 nan 0.000 0.545 112 D N -0.863 119.618 120.400 0.135 0.000 2.249 112 D HA -0.014 4.626 4.640 0.000 0.000 0.205 112 D C 1.583 177.867 176.300 -0.027 0.000 0.962 112 D CA 2.016 56.020 54.000 0.006 0.000 0.860 112 D CB -0.179 40.622 40.800 0.002 0.000 0.955 112 D HN 0.640 nan 8.370 nan 0.000 0.505 113 T N -2.854 111.749 114.554 0.082 0.000 3.057 113 T HA 0.108 4.458 4.350 0.000 0.000 0.254 113 T C 0.540 175.520 174.700 0.466 0.000 0.965 113 T CA -0.279 61.923 62.100 0.169 0.000 0.978 113 T CB -0.176 68.781 68.868 0.148 0.000 1.169 113 T HN 0.287 nan 8.240 nan 0.000 0.489 114 Y N 1.329 121.892 120.300 0.437 0.000 2.633 114 Y HA 0.902 5.452 4.550 0.000 0.000 0.339 114 Y C -0.956 174.972 175.900 0.046 0.000 1.045 114 Y CA -2.300 55.985 58.100 0.307 0.000 1.098 114 Y CB 1.354 39.894 38.460 0.133 0.000 1.296 114 Y HN 0.366 nan 8.280 nan 0.000 0.494 115 A N 1.254 124.202 122.820 0.213 0.000 2.555 115 A HA 0.669 4.989 4.320 0.000 0.000 0.297 115 A C -2.354 175.236 177.584 0.009 0.000 1.060 115 A CA -0.628 51.381 52.037 -0.047 0.000 0.710 115 A CB 1.291 19.879 19.000 -0.686 0.000 1.282 115 A HN 0.850 nan 8.150 nan 0.000 0.399 116 V N 3.553 123.477 119.914 0.017 0.000 2.525 116 V HA 0.577 4.698 4.120 0.000 0.000 0.299 116 V C -0.331 175.728 176.094 -0.058 0.000 1.034 116 V CA -0.440 61.827 62.300 -0.054 0.000 0.863 116 V CB 1.617 33.408 31.823 -0.052 0.000 0.999 116 V HN 0.959 nan 8.190 nan 0.000 0.423 117 Q N 4.302 124.076 119.800 -0.043 0.000 2.348 117 Q HA 0.510 4.851 4.340 0.000 0.000 0.271 117 Q C -2.237 173.815 176.000 0.087 0.000 1.067 117 Q CA -0.550 55.256 55.803 0.005 0.000 0.839 117 Q CB 2.863 31.649 28.738 0.080 0.000 1.354 117 Q HN 0.687 nan 8.270 nan 0.000 0.447 118 Y N 0.339 120.582 120.300 -0.095 0.000 2.553 118 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 118 Y C -1.561 174.158 175.900 -0.301 0.000 1.019 118 Y CA -0.642 57.346 58.100 -0.186 0.000 1.032 118 Y CB 2.350 40.680 38.460 -0.217 0.000 1.284 118 Y HN 0.595 nan 8.280 nan 0.000 0.466 119 S N 4.302 119.613 115.700 -0.647 0.000 2.720 119 S HA 0.299 4.769 4.470 0.000 0.000 0.278 119 S C -1.770 172.389 174.600 -0.734 0.000 1.172 119 S CA -0.581 57.237 58.200 -0.635 0.000 1.019 119 S CB 0.291 62.859 63.200 -1.052 0.000 1.049 119 S HN 0.919 nan 8.310 nan 0.000 0.483 120 c N 7.538 125.945 118.600 -0.321 0.000 2.135 120 c HA 0.474 5.044 4.570 0.000 0.000 0.345 120 c C 1.774 175.759 174.090 -0.176 0.000 1.067 120 c CA -0.453 55.772 56.329 -0.173 0.000 1.517 120 c CB -1.574 40.937 42.510 0.002 0.000 1.923 120 c HN 1.125 nan 8.230 nan 0.000 0.466 121 R N 2.271 122.661 120.500 -0.184 0.000 2.094 121 R HA -0.058 4.282 4.340 0.000 0.000 0.239 121 R C 0.043 176.317 176.300 -0.042 0.000 1.137 121 R CA 1.197 57.252 56.100 -0.075 0.000 0.943 121 R CB -0.005 30.273 30.300 -0.036 0.000 0.850 121 R HN 0.506 nan 8.270 nan 0.000 0.433 122 L N 0.352 121.545 121.223 -0.049 0.000 2.455 122 L HA 0.329 4.669 4.340 0.000 0.000 0.264 122 L C -0.356 176.496 176.870 -0.030 0.000 0.968 122 L CA -0.884 53.939 54.840 -0.029 0.000 0.827 122 L CB 1.454 43.502 42.059 -0.019 0.000 1.317 122 L HN -0.008 nan 8.230 nan 0.000 0.407 123 L N 2.014 123.223 121.223 -0.024 0.000 2.452 123 L HA 0.273 4.613 4.340 0.000 0.000 0.267 123 L C 0.447 177.302 176.870 -0.026 0.000 1.188 123 L CA 0.309 55.133 54.840 -0.028 0.000 0.821 123 L CB 0.672 42.717 42.059 -0.023 0.000 1.102 123 L HN 0.708 nan 8.230 nan 0.000 0.470 124 N N 0.643 119.323 118.700 -0.033 0.000 2.456 124 N HA 0.267 5.007 4.740 0.000 0.000 0.296 124 N C 1.210 176.703 175.510 -0.029 0.000 1.102 124 N CA -0.781 52.251 53.050 -0.030 0.000 0.924 124 N CB 1.501 39.967 38.487 -0.034 0.000 1.186 124 N HN 0.445 nan 8.380 nan 0.000 0.492 125 L N 0.691 121.900 121.223 -0.023 0.000 2.077 125 L HA -0.369 3.971 4.340 0.000 0.000 0.231 125 L C 1.577 178.433 176.870 -0.024 0.000 1.100 125 L CA 1.897 56.726 54.840 -0.020 0.000 0.819 125 L CB -1.101 40.947 42.059 -0.017 0.000 0.913 125 L HN 0.634 nan 8.230 nan 0.000 0.446 126 D N -0.556 119.826 120.400 -0.030 0.000 2.165 126 D HA 0.126 4.767 4.640 0.000 0.000 0.213 126 D C 1.839 178.111 176.300 -0.046 0.000 0.983 126 D CA 1.322 55.301 54.000 -0.035 0.000 0.881 126 D CB -0.643 40.135 40.800 -0.037 0.000 1.028 126 D HN 0.549 nan 8.370 nan 0.000 0.457 127 G N -0.663 108.100 108.800 -0.062 0.000 4.731 127 G HA2 0.054 4.014 3.960 0.000 0.000 0.219 127 G HA3 0.054 4.014 3.960 0.000 0.000 0.219 127 G C -0.048 174.776 174.900 -0.127 0.000 0.668 127 G CA -0.013 45.036 45.100 -0.086 0.000 0.964 127 G HN 0.345 nan 8.290 nan 0.000 0.679 128 T N 0.223 114.718 114.554 -0.099 0.000 2.816 128 T HA 0.440 4.790 4.350 0.000 0.000 0.282 128 T C 0.081 174.743 174.700 -0.063 0.000 0.993 128 T CA -0.102 61.938 62.100 -0.099 0.000 0.994 128 T CB 1.970 70.808 68.868 -0.050 0.000 1.025 128 T HN 0.356 nan 8.240 nan 0.000 0.529 129 c N 1.478 120.074 118.600 -0.007 0.000 2.281 129 c HA 0.746 5.317 4.570 0.000 0.000 0.325 129 c C 1.348 175.448 174.090 0.017 0.000 1.282 129 c CA -0.325 56.025 56.329 0.034 0.000 1.640 129 c CB -0.957 41.664 42.510 0.186 0.000 2.288 129 c HN 1.001 nan 8.230 nan 0.000 0.507 130 A N 3.812 126.623 122.820 -0.016 0.000 1.865 130 A HA 0.162 4.482 4.320 0.000 0.000 0.216 130 A C 0.867 178.417 177.584 -0.057 0.000 1.315 130 A CA 0.763 52.782 52.037 -0.030 0.000 0.605 130 A CB -0.622 18.361 19.000 -0.029 0.000 0.984 130 A HN 0.834 nan 8.150 nan 0.000 0.470 131 D N 1.201 121.561 120.400 -0.066 0.000 2.339 131 D HA 0.384 5.024 4.640 0.000 0.000 0.256 131 D C -0.630 175.582 176.300 -0.148 0.000 1.214 131 D CA 0.659 54.601 54.000 -0.097 0.000 0.877 131 D CB 0.478 41.236 40.800 -0.069 0.000 1.111 131 D HN 0.352 nan 8.370 nan 0.000 0.478 132 S N 2.465 118.033 115.700 -0.221 0.000 2.546 132 S HA 0.613 5.083 4.470 0.000 0.000 0.272 132 S C -0.967 173.359 174.600 -0.457 0.000 1.140 132 S CA -1.024 56.934 58.200 -0.404 0.000 0.920 132 S CB 1.476 64.459 63.200 -0.363 0.000 1.083 132 S HN 0.386 nan 8.310 nan 0.000 0.476 133 Y N -0.179 119.728 120.300 -0.655 0.000 2.553 133 Y HA 0.893 5.443 4.550 0.000 0.000 0.347 133 Y C -0.661 174.870 175.900 -0.614 0.000 1.019 133 Y CA -0.696 57.012 58.100 -0.653 0.000 1.032 133 Y CB 1.373 39.398 38.460 -0.725 0.000 1.284 133 Y HN 1.174 nan 8.280 nan 0.000 0.466 134 S N 1.880 117.376 115.700 -0.339 0.000 2.625 134 S HA 0.863 5.333 4.470 0.000 0.000 0.271 134 S C -1.976 172.293 174.600 -0.551 0.000 1.161 134 S CA -0.690 57.333 58.200 -0.295 0.000 0.820 134 S CB 1.674 64.742 63.200 -0.219 0.000 1.137 134 S HN 0.628 nan 8.310 nan 0.000 0.470 135 F N -0.461 119.481 119.950 -0.013 0.000 2.629 135 F HA 0.719 5.246 4.527 0.000 0.000 0.316 135 F C -0.564 174.996 175.800 -0.401 0.000 1.081 135 F CA -0.895 56.938 58.000 -0.278 0.000 0.954 135 F CB 2.534 41.042 39.000 -0.821 0.000 1.337 135 F HN 0.459 nan 8.300 nan 0.000 0.474 136 V N 2.467 122.270 119.914 -0.185 0.000 2.467 136 V HA 0.265 4.385 4.120 0.000 0.000 0.260 136 V C -0.846 175.238 176.094 -0.017 0.000 0.963 136 V CA -0.714 61.507 62.300 -0.132 0.000 0.856 136 V CB -0.371 31.415 31.823 -0.063 0.000 1.087 136 V HN 0.440 nan 8.190 nan 0.000 0.467 137 F N 1.524 121.564 119.950 0.150 0.000 2.518 137 F HA 0.508 5.035 4.527 0.000 0.000 0.359 137 F C 0.988 176.972 175.800 0.306 0.000 1.118 137 F CA 0.232 58.328 58.000 0.159 0.000 1.287 137 F CB 0.967 39.884 39.000 -0.139 0.000 1.132 137 F HN 0.403 nan 8.300 nan 0.000 0.587 138 S N 2.552 118.761 115.700 0.848 0.000 2.526 138 S HA 0.442 4.912 4.470 0.000 0.000 0.293 138 S C 0.856 175.887 174.600 0.717 0.000 1.092 138 S CA -0.905 57.768 58.200 0.789 0.000 0.980 138 S CB 1.294 64.734 63.200 0.400 0.000 1.048 138 S HN 0.587 nan 8.310 nan 0.000 0.483 139 R N 1.645 122.282 120.500 0.227 0.000 2.235 139 R HA 0.086 4.427 4.340 0.000 0.000 0.213 139 R C -0.300 175.990 176.300 -0.017 0.000 1.059 139 R CA 0.613 56.550 56.100 -0.271 0.000 0.997 139 R CB -0.622 29.369 30.300 -0.514 0.000 0.884 139 R HN 0.720 nan 8.270 nan 0.000 0.462 140 D N 0.432 120.838 120.400 0.010 0.000 2.454 140 D HA 0.153 4.793 4.640 0.000 0.000 0.247 140 D C -1.751 174.411 176.300 -0.230 0.000 1.129 140 D CA -2.339 51.585 54.000 -0.128 0.000 0.877 140 D CB 1.585 42.338 40.800 -0.078 0.000 1.082 140 D HN -0.164 nan 8.370 nan 0.000 0.537 141 P HA -0.148 nan 4.420 nan 0.000 0.223 141 P C 0.652 177.746 177.300 -0.344 0.000 1.144 141 P CA 0.577 63.287 63.100 -0.650 0.000 0.783 141 P CB 0.345 31.338 31.700 -1.178 0.000 0.771 142 N N -0.460 118.089 118.700 -0.252 0.000 2.571 142 N HA 0.089 4.829 4.740 0.000 0.000 0.189 142 N C 1.114 176.571 175.510 -0.088 0.000 1.154 142 N CA 1.140 54.104 53.050 -0.142 0.000 0.907 142 N CB -0.053 38.368 38.487 -0.110 0.000 0.977 142 N HN 0.259 nan 8.380 nan 0.000 0.449 143 G N -0.950 107.802 108.800 -0.080 0.000 2.217 143 G HA2 0.134 4.094 3.960 0.000 0.000 0.173 143 G HA3 0.134 4.094 3.960 0.000 0.000 0.173 143 G C -1.930 172.982 174.900 0.021 0.000 1.324 143 G CA -0.476 44.609 45.100 -0.024 0.000 1.225 143 G HN 0.241 nan 8.290 nan 0.000 0.494 144 L N 1.041 122.282 121.223 0.030 0.000 2.830 144 L HA 0.578 4.918 4.340 0.000 0.000 0.259 144 L C -2.274 174.623 176.870 0.044 0.000 0.926 144 L CA -0.859 54.018 54.840 0.062 0.000 0.993 144 L CB 2.121 44.230 42.059 0.084 0.000 1.589 144 L HN 0.654 nan 8.230 nan 0.000 0.460 145 P HA 0.191 nan 4.420 nan 0.000 0.268 145 P C -2.331 174.986 177.300 0.029 0.000 1.204 145 P CA -0.861 62.264 63.100 0.041 0.000 0.768 145 P CB 0.536 32.269 31.700 0.056 0.000 0.842 146 P HA -0.255 nan 4.420 nan 0.000 0.217 146 P C 1.411 178.706 177.300 -0.009 0.000 1.158 146 P CA 1.564 64.662 63.100 -0.003 0.000 0.887 146 P CB 0.190 31.888 31.700 -0.003 0.000 0.792 147 E N 0.438 120.644 120.200 0.009 0.000 2.086 147 E HA -0.229 4.121 4.350 0.000 0.000 0.205 147 E C 2.150 178.747 176.600 -0.006 0.000 1.027 147 E CA 2.102 58.509 56.400 0.013 0.000 0.830 147 E CB -1.244 28.482 29.700 0.042 0.000 0.751 147 E HN 0.219 nan 8.360 nan 0.000 0.456 148 A N 0.239 123.073 122.820 0.023 0.000 1.858 148 A HA -0.292 4.028 4.320 0.000 0.000 0.216 148 A C 2.164 179.647 177.584 -0.168 0.000 1.190 148 A CA 2.109 54.129 52.037 -0.028 0.000 0.617 148 A CB -0.807 18.274 19.000 0.135 0.000 0.827 148 A HN 0.431 nan 8.150 nan 0.000 0.443 149 Q N -0.485 119.260 119.800 -0.092 0.000 2.014 149 Q HA -0.271 4.069 4.340 0.000 0.000 0.207 149 Q C 2.211 178.124 176.000 -0.145 0.000 0.993 149 Q CA 1.960 57.692 55.803 -0.117 0.000 0.850 149 Q CB -0.350 28.346 28.738 -0.070 0.000 0.916 149 Q HN 0.682 nan 8.270 nan 0.000 0.417 150 K N 0.323 120.662 120.400 -0.102 0.000 2.077 150 K HA -0.230 4.090 4.320 0.000 0.000 0.213 150 K C 2.041 178.565 176.600 -0.127 0.000 1.051 150 K CA 1.679 57.911 56.287 -0.092 0.000 0.929 150 K CB -0.100 32.366 32.500 -0.056 0.000 0.715 150 K HN 0.169 nan 8.250 nan 0.000 0.451 151 I N 0.682 121.150 120.570 -0.170 0.000 2.202 151 I HA -0.225 3.945 4.170 0.000 0.000 0.242 151 I C 2.383 178.329 176.117 -0.285 0.000 1.091 151 I CA 1.043 62.211 61.300 -0.221 0.000 1.368 151 I CB -1.077 36.731 38.000 -0.321 0.000 1.058 151 I HN 0.037 nan 8.210 nan 0.000 0.410 152 V N 1.313 121.008 119.914 -0.364 0.000 2.282 152 V HA -0.313 3.807 4.120 0.000 0.000 0.249 152 V C 2.777 178.718 176.094 -0.255 0.000 1.057 152 V CA 2.110 64.204 62.300 -0.343 0.000 1.032 152 V CB -0.922 30.708 31.823 -0.322 0.000 0.645 152 V HN 0.431 nan 8.190 nan 0.000 0.447 153 R N -0.243 120.132 120.500 -0.208 0.000 2.136 153 R HA -0.281 4.059 4.340 0.000 0.000 0.242 153 R C 2.439 178.657 176.300 -0.136 0.000 1.131 153 R CA 2.421 58.424 56.100 -0.162 0.000 0.937 153 R CB -0.424 29.807 30.300 -0.116 0.000 0.863 153 R HN 0.541 nan 8.270 nan 0.000 0.435 154 Q N 0.270 119.998 119.800 -0.120 0.000 1.906 154 Q HA -0.252 4.088 4.340 0.000 0.000 0.221 154 Q C 2.074 178.018 176.000 -0.094 0.000 1.021 154 Q CA 1.881 57.630 55.803 -0.090 0.000 0.880 154 Q CB -0.691 27.997 28.738 -0.082 0.000 0.966 154 Q HN 0.406 nan 8.270 nan 0.000 0.418 155 R N 0.865 121.296 120.500 -0.116 0.000 2.224 155 R HA -0.247 4.093 4.340 0.000 0.000 0.251 155 R C 2.250 178.485 176.300 -0.110 0.000 1.123 155 R CA 2.199 58.230 56.100 -0.116 0.000 0.944 155 R CB -1.230 28.988 30.300 -0.137 0.000 0.910 155 R HN 0.565 nan 8.270 nan 0.000 0.440 156 Q N 0.308 120.038 119.800 -0.117 0.000 2.062 156 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 156 Q C 2.210 178.201 176.000 -0.016 0.000 0.996 156 Q CA 1.914 57.684 55.803 -0.055 0.000 0.859 156 Q CB -0.261 28.391 28.738 -0.143 0.000 0.920 156 Q HN 0.513 nan 8.270 nan 0.000 0.415 157 E N 0.466 120.648 120.200 -0.030 0.000 2.160 157 E HA -0.218 4.132 4.350 0.000 0.000 0.195 157 E C 1.735 178.343 176.600 0.013 0.000 0.991 157 E CA 1.077 57.477 56.400 0.000 0.000 0.810 157 E CB 0.141 29.835 29.700 -0.010 0.000 0.742 157 E HN 0.371 nan 8.360 nan 0.000 0.466 158 E N -0.072 120.114 120.200 -0.023 0.000 2.150 158 E HA -0.137 4.214 4.350 0.000 0.000 0.193 158 E C 1.656 178.208 176.600 -0.081 0.000 0.985 158 E CA 0.624 57.016 56.400 -0.013 0.000 0.814 158 E CB 0.048 29.720 29.700 -0.047 0.000 0.752 158 E HN 0.344 nan 8.360 nan 0.000 0.466 159 L N 0.290 121.367 121.223 -0.243 0.000 2.629 159 L HA 0.124 4.464 4.340 0.000 0.000 0.230 159 L C 0.187 177.006 176.870 -0.085 0.000 1.151 159 L CA -0.488 53.966 54.840 -0.644 0.000 0.924 159 L CB -0.092 41.739 42.059 -0.380 0.000 1.137 159 L HN 0.179 nan 8.230 nan 0.000 0.457 160 c N 0.876 119.548 118.600 0.120 0.000 4.056 160 c HA -0.174 4.396 4.570 0.000 0.000 0.302 160 c C 1.312 175.483 174.090 0.134 0.000 1.356 160 c CA 0.378 56.814 56.329 0.179 0.000 2.074 160 c CB -2.407 40.278 42.510 0.291 0.000 1.328 160 c HN 0.592 nan 8.230 nan 0.000 0.684 161 L N -1.141 120.146 121.223 0.107 0.000 3.386 161 L HA 0.296 4.636 4.340 0.000 0.000 0.307 161 L C 1.441 178.416 176.870 0.176 0.000 1.235 161 L CA 0.375 55.286 54.840 0.118 0.000 1.056 161 L CB -0.221 41.909 42.059 0.118 0.000 1.453 161 L HN 0.514 nan 8.230 nan 0.000 0.615 162 A N 0.780 123.669 122.820 0.116 0.000 2.624 162 A HA 0.059 4.379 4.320 0.000 0.000 0.231 162 A C 1.204 178.847 177.584 0.098 0.000 1.034 162 A CA 1.027 53.114 52.037 0.083 0.000 0.754 162 A CB 0.023 19.043 19.000 0.032 0.000 0.953 162 A HN 0.638 nan 8.150 nan 0.000 0.509 163 R N -0.179 120.375 120.500 0.090 0.000 2.248 163 R HA -0.267 4.073 4.340 0.000 0.000 0.154 163 R C 1.333 177.711 176.300 0.130 0.000 0.881 163 R CA 2.145 58.294 56.100 0.082 0.000 1.877 163 R CB -1.423 28.904 30.300 0.045 0.000 0.832 163 R HN 0.902 nan 8.270 nan 0.000 0.665 164 Q N 0.362 120.239 119.800 0.128 0.000 2.656 164 Q HA -0.084 4.256 4.340 0.000 0.000 0.221 164 Q C -0.474 175.532 176.000 0.010 0.000 0.974 164 Q CA 0.778 56.606 55.803 0.041 0.000 0.959 164 Q CB -0.213 28.498 28.738 -0.046 0.000 0.989 164 Q HN 0.393 nan 8.270 nan 0.000 0.579 165 Y N 0.500 120.773 120.300 -0.045 0.000 2.328 165 Y HA 0.266 4.816 4.550 0.000 0.000 0.337 165 Y C 0.171 176.054 175.900 -0.028 0.000 1.008 165 Y CA -1.121 56.950 58.100 -0.049 0.000 1.129 165 Y CB 0.916 39.345 38.460 -0.053 0.000 1.185 165 Y HN -0.069 nan 8.280 nan 0.000 0.476 166 R N 4.242 124.797 120.500 0.093 0.000 2.221 166 R HA 0.335 4.675 4.340 0.000 0.000 0.327 166 R C -0.914 175.445 176.300 0.097 0.000 1.033 166 R CA -0.716 55.425 56.100 0.067 0.000 0.887 166 R CB 1.054 31.370 30.300 0.026 0.000 1.057 166 R HN 0.633 nan 8.270 nan 0.000 0.455 167 L N 4.289 125.567 121.223 0.091 0.000 2.416 167 L HA 0.211 4.551 4.340 0.000 0.000 0.272 167 L C 0.124 177.058 176.870 0.106 0.000 1.161 167 L CA -0.136 54.764 54.840 0.101 0.000 0.845 167 L CB 0.579 42.685 42.059 0.078 0.000 1.119 167 L HN 0.515 nan 8.230 nan 0.000 0.464 168 I N 4.439 125.100 120.570 0.151 0.000 2.638 168 I HA 0.188 4.358 4.170 0.000 0.000 0.286 168 I C -0.050 176.194 176.117 0.211 0.000 1.088 168 I CA -0.486 60.919 61.300 0.175 0.000 1.397 168 I CB 1.265 39.428 38.000 0.272 0.000 1.414 168 I HN 0.312 nan 8.210 nan 0.000 0.566 169 V N 1.927 121.929 119.914 0.145 0.000 2.667 169 V HA 0.467 4.587 4.120 0.000 0.000 0.308 169 V C -0.821 175.338 176.094 0.108 0.000 1.048 169 V CA -0.714 61.679 62.300 0.155 0.000 0.928 169 V CB 1.540 33.399 31.823 0.059 0.000 1.004 169 V HN 0.651 nan 8.190 nan 0.000 0.444 170 H N 2.796 121.905 119.070 0.066 0.000 2.348 170 H HA 0.338 4.894 4.556 0.000 0.000 0.232 170 H C 0.732 176.101 175.328 0.069 0.000 1.419 170 H CA -0.130 55.965 56.048 0.079 0.000 1.416 170 H CB 0.359 30.173 29.762 0.085 0.000 1.510 170 H HN 0.965 nan 8.280 nan 0.000 0.507 171 N N 0.324 119.084 118.700 0.099 0.000 2.467 171 N HA 0.026 4.766 4.740 0.000 0.000 0.184 171 N C 1.430 177.006 175.510 0.110 0.000 1.106 171 N CA 0.611 53.720 53.050 0.098 0.000 0.892 171 N CB 0.561 39.098 38.487 0.083 0.000 0.969 171 N HN 0.441 nan 8.380 nan 0.000 0.454 172 G N -0.543 108.327 108.800 0.117 0.000 2.137 172 G HA2 -0.391 3.569 3.960 0.000 0.000 0.237 172 G HA3 -0.391 3.569 3.960 0.000 0.000 0.237 172 G C 0.385 175.350 174.900 0.109 0.000 1.002 172 G CA 0.239 45.403 45.100 0.107 0.000 0.702 172 G HN 0.368 nan 8.290 nan 0.000 0.515 173 Y N 0.054 120.350 120.300 -0.007 0.000 2.181 173 Y HA -0.306 4.244 4.550 0.000 0.000 0.279 173 Y C 2.089 177.982 175.900 -0.011 0.000 1.228 173 Y CA 1.766 59.858 58.100 -0.013 0.000 1.164 173 Y CB -0.482 37.958 38.460 -0.033 0.000 0.959 173 Y HN 0.611 nan 8.280 nan 0.000 0.521 174 c N 0.000 118.583 118.600 -0.028 0.000 2.653 174 c HA 0.000 4.570 4.570 0.000 0.000 0.325 174 c CA 0.000 56.270 56.329 -0.099 0.000 1.963 174 c CB 0.000 42.486 42.510 -0.040 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568