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 1jyd_1_A 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 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 R N 0.829 121.345 120.500 0.027 0.000 3.076 2 R HA 0.551 4.895 4.340 0.006 0.000 0.239 2 R C -0.880 175.449 176.300 0.048 0.000 1.392 2 R CA -0.569 55.551 56.100 0.035 0.000 1.044 2 R CB -0.342 29.980 30.300 0.038 0.000 1.389 2 R HN -0.015 nan 8.270 nan 0.000 0.498 3 D N -0.156 120.283 120.400 0.064 0.000 2.313 3 D HA 0.233 4.877 4.640 0.006 0.000 0.239 3 D C -0.270 176.110 176.300 0.134 0.000 1.142 3 D CA -0.365 53.675 54.000 0.066 0.000 0.847 3 D CB 0.649 41.480 40.800 0.052 0.000 1.082 3 D HN 0.459 nan 8.370 nan 0.000 0.480 4 c N 4.346 123.002 118.600 0.092 0.000 2.884 4 c HA 0.268 4.842 4.570 0.006 0.000 0.287 4 c C 0.962 174.991 174.090 -0.101 0.000 1.310 4 c CA -0.483 55.941 56.329 0.160 0.000 1.725 4 c CB -1.074 41.523 42.510 0.145 0.000 2.060 4 c HN 0.397 nan 8.230 nan 0.000 0.618 5 R N 0.790 121.163 120.500 -0.212 0.000 2.401 5 R HA 0.165 4.509 4.340 0.006 0.000 0.299 5 R C 1.138 176.967 176.300 -0.785 0.000 1.064 5 R CA -0.165 55.740 56.100 -0.326 0.000 1.000 5 R CB 0.742 30.933 30.300 -0.181 0.000 0.973 5 R HN 0.151 nan 8.270 nan 0.000 0.438 6 V N 2.189 121.655 119.914 -0.747 0.000 2.380 6 V HA -0.304 3.820 4.120 0.006 0.000 0.251 6 V C 2.181 178.033 176.094 -0.403 0.000 1.063 6 V CA 2.433 64.203 62.300 -0.884 0.000 1.055 6 V CB -0.502 31.167 31.823 -0.258 0.000 0.657 6 V HN 0.933 nan 8.190 nan 0.000 0.455 7 S N 0.564 116.142 115.700 -0.202 0.000 2.507 7 S HA -0.137 4.337 4.470 0.006 0.000 0.235 7 S C 1.897 176.448 174.600 -0.083 0.000 0.988 7 S CA 1.226 59.395 58.200 -0.053 0.000 0.944 7 S CB -0.430 62.744 63.200 -0.043 0.000 0.762 7 S HN 0.762 nan 8.310 nan 0.000 0.526 8 S N 0.256 115.849 115.700 -0.179 0.000 2.524 8 S HA 0.300 4.774 4.470 0.006 0.000 0.216 8 S C 0.331 174.998 174.600 0.111 0.000 0.987 8 S CA -0.837 57.332 58.200 -0.052 0.000 0.909 8 S CB -0.789 62.384 63.200 -0.044 0.000 0.781 8 S HN 0.517 nan 8.310 nan 0.000 0.521 9 F N 3.150 123.117 119.950 0.028 0.000 2.578 9 F HA 0.242 4.773 4.527 0.006 0.000 0.381 9 F C 1.319 177.094 175.800 -0.042 0.000 1.069 9 F CA -0.901 57.101 58.000 0.003 0.000 1.231 9 F CB 0.469 39.498 39.000 0.048 0.000 1.086 9 F HN -0.035 nan 8.300 nan 0.000 0.564 10 R N 2.337 122.915 120.500 0.130 0.000 2.539 10 R HA 0.488 4.832 4.340 0.006 0.000 0.275 10 R C -0.412 175.871 176.300 -0.027 0.000 1.077 10 R CA -0.551 55.556 56.100 0.010 0.000 1.097 10 R CB 1.370 31.671 30.300 0.000 0.000 1.018 10 R HN 0.551 nan 8.270 nan 0.000 0.483 11 V N -1.076 118.780 119.914 -0.096 0.000 3.155 11 V HA 0.464 4.588 4.120 0.006 0.000 0.313 11 V C -0.555 175.480 176.094 -0.097 0.000 1.162 11 V CA -1.395 60.831 62.300 -0.124 0.000 1.048 11 V CB 1.611 33.275 31.823 -0.266 0.000 1.092 11 V HN 0.479 nan 8.190 nan 0.000 0.447 12 K N 1.797 122.138 120.400 -0.099 0.000 2.402 12 K HA 0.049 4.372 4.320 0.006 0.000 0.279 12 K C 0.227 176.845 176.600 0.029 0.000 1.082 12 K CA 0.743 57.017 56.287 -0.023 0.000 1.080 12 K CB -0.343 32.158 32.500 0.002 0.000 0.899 12 K HN 0.924 nan 8.250 nan 0.000 0.469 13 E N 4.402 124.623 120.200 0.035 0.000 2.414 13 E HA -0.087 4.267 4.350 0.006 0.000 0.263 13 E C -0.445 176.211 176.600 0.093 0.000 1.000 13 E CA 0.025 56.449 56.400 0.040 0.000 0.914 13 E CB 0.237 29.956 29.700 0.031 0.000 0.948 13 E HN 0.682 nan 8.360 nan 0.000 0.444 14 N N 2.978 121.722 118.700 0.073 0.000 2.716 14 N HA -0.294 4.450 4.740 0.006 0.000 0.250 14 N C -0.557 175.043 175.510 0.151 0.000 1.033 14 N CA 0.927 54.027 53.050 0.084 0.000 0.727 14 N CB -1.708 36.811 38.487 0.055 0.000 0.950 14 N HN 0.494 nan 8.380 nan 0.000 0.541 15 F N 1.385 121.368 119.950 0.055 0.000 2.604 15 F HA -0.062 4.468 4.527 0.005 0.000 0.393 15 F C 0.811 176.702 175.800 0.152 0.000 1.043 15 F CA 0.185 58.263 58.000 0.130 0.000 1.227 15 F CB 0.455 39.477 39.000 0.038 0.000 1.016 15 F HN 0.018 nan 8.300 nan 0.000 0.556 16 D N 6.678 126.714 120.400 -0.606 0.000 2.454 16 D HA 0.153 4.797 4.640 0.006 0.000 0.225 16 D C 0.594 176.383 176.300 -0.852 0.000 1.081 16 D CA -0.389 53.238 54.000 -0.621 0.000 0.864 16 D CB 1.219 41.684 40.800 -0.558 0.000 1.040 16 D HN 0.642 nan 8.370 nan 0.000 0.517 17 K N 2.027 122.047 120.400 -0.634 0.000 2.074 17 K HA -0.178 4.146 4.320 0.006 0.000 0.209 17 K C 1.860 178.406 176.600 -0.091 0.000 1.048 17 K CA 1.543 57.651 56.287 -0.299 0.000 0.926 17 K CB 0.039 32.521 32.500 -0.030 0.000 0.713 17 K HN 0.411 nan 8.250 nan 0.000 0.444 18 A N 1.825 124.570 122.820 -0.125 0.000 1.865 18 A HA -0.195 4.129 4.320 0.006 0.000 0.217 18 A C 2.068 179.603 177.584 -0.081 0.000 1.191 18 A CA 1.523 53.514 52.037 -0.076 0.000 0.623 18 A CB -0.487 18.455 19.000 -0.098 0.000 0.826 18 A HN 0.228 nan 8.150 nan 0.000 0.444 19 R N -2.261 118.111 120.500 -0.213 0.000 2.193 19 R HA -0.074 4.270 4.340 0.006 0.000 0.229 19 R C 1.744 178.105 176.300 0.102 0.000 1.110 19 R CA 1.384 57.343 56.100 -0.236 0.000 0.988 19 R CB -0.363 29.466 30.300 -0.785 0.000 0.871 19 R HN 0.618 nan 8.270 nan 0.000 0.458 20 F N 1.697 121.693 119.950 0.077 0.000 2.664 20 F HA 0.016 4.546 4.527 0.005 0.000 0.296 20 F C 1.111 177.094 175.800 0.306 0.000 1.125 20 F CA -0.180 58.039 58.000 0.365 0.000 1.444 20 F CB 0.231 39.421 39.000 0.317 0.000 1.114 20 F HN -0.121 nan 8.300 nan 0.000 0.576 21 S N 0.300 116.124 115.700 0.206 0.000 2.572 21 S HA 0.489 4.963 4.470 0.006 0.000 0.267 21 S C 0.499 175.089 174.600 -0.016 0.000 1.361 21 S CA 0.003 58.294 58.200 0.152 0.000 1.009 21 S CB 0.569 63.823 63.200 0.091 0.000 0.888 21 S HN 0.910 nan 8.310 nan 0.000 0.553 22 G N 0.460 109.260 108.800 0.001 0.000 2.466 22 G HA2 0.073 4.036 3.960 0.006 0.000 0.316 22 G HA3 0.073 4.036 3.960 0.006 0.000 0.316 22 G C -0.548 174.242 174.900 -0.183 0.000 1.270 22 G CA -0.490 44.526 45.100 -0.141 0.000 0.982 22 G HN 1.189 nan 8.290 nan 0.000 0.506 23 T N 0.516 114.894 114.554 -0.294 0.000 2.817 23 T HA 0.521 4.875 4.350 0.006 0.000 0.293 23 T C -0.725 173.695 174.700 -0.467 0.000 0.964 23 T CA 0.546 62.459 62.100 -0.313 0.000 1.085 23 T CB 0.751 69.454 68.868 -0.276 0.000 0.921 23 T HN 0.500 nan 8.240 nan 0.000 0.502 24 W N 2.146 123.250 121.300 -0.326 0.000 2.683 24 W HA 0.481 5.144 4.660 0.004 0.000 0.329 24 W C -1.100 175.320 176.519 -0.165 0.000 1.037 24 W CA -1.072 56.122 57.345 -0.252 0.000 1.232 24 W CB 1.220 30.333 29.460 -0.578 0.000 1.390 24 W HN 0.607 nan 8.180 nan 0.000 0.465 25 Y N 2.459 123.002 120.300 0.404 0.000 2.326 25 Y HA 0.524 5.077 4.550 0.006 0.000 0.337 25 Y C 0.719 176.994 175.900 0.625 0.000 1.023 25 Y CA -1.034 57.264 58.100 0.330 0.000 1.143 25 Y CB 1.032 39.453 38.460 -0.064 0.000 1.183 25 Y HN 0.460 nan 8.280 nan 0.000 0.485 26 A N 4.772 128.081 122.820 0.815 0.000 2.451 26 A HA 0.245 4.569 4.320 0.006 0.000 0.266 26 A C 0.668 178.573 177.584 0.535 0.000 1.119 26 A CA -0.284 52.090 52.037 0.562 0.000 0.786 26 A CB 0.206 19.496 19.000 0.483 0.000 1.061 26 A HN 0.840 nan 8.150 nan 0.000 0.503 27 M N 1.289 121.096 119.600 0.345 0.000 2.516 27 M HA 0.295 4.779 4.480 0.006 0.000 0.259 27 M C 0.745 177.136 176.300 0.151 0.000 1.146 27 M CA 0.879 56.341 55.300 0.271 0.000 1.122 27 M CB -0.852 31.875 32.600 0.213 0.000 1.341 27 M HN 0.847 nan 8.290 nan 0.000 0.478 28 A N 0.262 123.153 122.820 0.117 0.000 2.606 28 A HA 0.730 5.054 4.320 0.006 0.000 0.293 28 A C -0.979 176.670 177.584 0.108 0.000 1.082 28 A CA -0.706 51.388 52.037 0.096 0.000 0.685 28 A CB 2.331 21.348 19.000 0.029 0.000 1.284 28 A HN 0.109 nan 8.150 nan 0.000 0.408 29 K N 0.908 121.360 120.400 0.087 0.000 2.542 29 K HA 0.425 4.749 4.320 0.006 0.000 0.259 29 K C -1.641 174.800 176.600 -0.265 0.000 0.932 29 K CA -0.660 55.499 56.287 -0.213 0.000 0.820 29 K CB 1.820 34.023 32.500 -0.495 0.000 1.345 29 K HN 0.587 nan 8.250 nan 0.000 0.432 30 K N 3.770 123.823 120.400 -0.579 0.000 2.293 30 K HA 0.208 4.531 4.320 0.006 0.000 0.267 30 K C -1.172 175.184 176.600 -0.408 0.000 1.010 30 K CA -0.296 55.586 56.287 -0.675 0.000 0.875 30 K CB 1.017 32.873 32.500 -1.072 0.000 1.106 30 K HN 0.673 nan 8.250 nan 0.000 0.450 31 D N 5.746 125.976 120.400 -0.283 0.000 2.304 31 D HA 0.281 4.925 4.640 0.006 0.000 0.247 31 D C -1.973 174.249 176.300 -0.130 0.000 1.089 31 D CA -1.038 52.840 54.000 -0.202 0.000 0.910 31 D CB 1.447 42.158 40.800 -0.149 0.000 1.199 31 D HN 0.393 nan 8.370 nan 0.000 0.426 32 P HA 0.234 nan 4.420 nan 0.000 0.301 32 P C -0.559 176.719 177.300 -0.036 0.000 1.309 32 P CA -0.595 62.490 63.100 -0.025 0.000 0.782 32 P CB 1.344 33.076 31.700 0.053 0.000 1.282 33 E N -0.863 119.327 120.200 -0.017 0.000 2.392 33 E HA 0.313 4.667 4.350 0.006 0.000 0.264 33 E C 0.548 177.144 176.600 -0.007 0.000 1.024 33 E CA 0.401 56.793 56.400 -0.013 0.000 0.903 33 E CB -0.345 29.352 29.700 -0.006 0.000 0.963 33 E HN 0.773 nan 8.360 nan 0.000 0.432 34 G N 2.975 111.774 108.800 -0.002 0.000 2.359 34 G HA2 -0.253 3.711 3.960 0.006 0.000 0.298 34 G HA3 -0.253 3.711 3.960 0.006 0.000 0.298 34 G C 0.037 174.952 174.900 0.024 0.000 1.030 34 G CA 0.418 45.526 45.100 0.014 0.000 1.149 34 G HN 0.413 nan 8.290 nan 0.000 0.512 35 L N -1.969 119.256 121.223 0.004 0.000 2.506 35 L HA 0.686 5.030 4.340 0.006 0.000 0.281 35 L C 1.133 178.058 176.870 0.091 0.000 1.228 35 L CA 0.250 55.088 54.840 -0.003 0.000 0.850 35 L CB 0.355 42.385 42.059 -0.049 0.000 1.110 35 L HN 0.143 nan 8.230 nan 0.000 0.496 36 F N 1.785 121.677 119.950 -0.096 0.000 2.534 36 F HA 0.443 4.973 4.527 0.006 0.000 0.274 36 F C 0.728 176.510 175.800 -0.030 0.000 0.917 36 F CA -0.432 57.534 58.000 -0.056 0.000 1.145 36 F CB 0.388 39.351 39.000 -0.061 0.000 1.145 36 F HN 0.327 nan 8.300 nan 0.000 0.746 37 L N 2.436 123.604 121.223 -0.092 0.000 2.433 37 L HA 0.073 4.417 4.340 0.006 0.000 0.275 37 L C 0.846 177.670 176.870 -0.075 0.000 1.128 37 L CA -0.135 54.624 54.840 -0.136 0.000 0.875 37 L CB 1.048 43.184 42.059 0.128 0.000 1.171 37 L HN 0.404 nan 8.230 nan 0.000 0.463 38 Q N 2.976 122.700 119.800 -0.127 0.000 2.063 38 Q HA 0.003 4.347 4.340 0.006 0.000 0.194 38 Q C -0.191 175.768 176.000 -0.068 0.000 0.974 38 Q CA 1.464 57.210 55.803 -0.094 0.000 0.827 38 Q CB 0.511 29.182 28.738 -0.111 0.000 0.902 38 Q HN 0.856 nan 8.270 nan 0.000 0.462 39 D N -2.822 117.532 120.400 -0.077 0.000 2.838 39 D HA 0.225 4.868 4.640 0.006 0.000 0.334 39 D C -0.931 175.316 176.300 -0.088 0.000 1.315 39 D CA -0.433 53.508 54.000 -0.097 0.000 0.917 39 D CB -0.284 40.419 40.800 -0.161 0.000 1.435 39 D HN 0.135 nan 8.370 nan 0.000 0.517 40 N N -0.894 117.691 118.700 -0.192 0.000 2.708 40 N HA -0.163 4.581 4.740 0.006 0.000 0.249 40 N C -0.634 174.947 175.510 0.118 0.000 1.097 40 N CA 0.619 53.626 53.050 -0.073 0.000 0.710 40 N CB -1.154 37.369 38.487 0.059 0.000 1.032 40 N HN 0.478 nan 8.380 nan 0.000 0.551 41 I N 1.033 121.684 120.570 0.134 0.000 2.379 41 I HA 0.130 4.304 4.170 0.006 0.000 0.290 41 I C 0.495 176.838 176.117 0.376 0.000 1.063 41 I CA -0.193 61.247 61.300 0.233 0.000 1.351 41 I CB 0.955 39.101 38.000 0.242 0.000 1.410 41 I HN -0.242 nan 8.210 nan 0.000 0.505 42 V N 6.310 126.338 119.914 0.189 0.000 2.483 42 V HA 0.653 4.776 4.120 0.006 0.000 0.297 42 V C 0.184 176.246 176.094 -0.053 0.000 1.027 42 V CA -0.582 61.727 62.300 0.015 0.000 0.855 42 V CB 1.536 33.291 31.823 -0.113 0.000 0.995 42 V HN 0.814 nan 8.190 nan 0.000 0.424 43 A N 3.578 126.359 122.820 -0.066 0.000 2.325 43 A HA 0.906 5.230 4.320 0.006 0.000 0.333 43 A C -0.518 177.007 177.584 -0.098 0.000 1.155 43 A CA -0.525 51.445 52.037 -0.111 0.000 0.814 43 A CB 1.471 20.405 19.000 -0.109 0.000 1.206 43 A HN 0.796 nan 8.150 nan 0.000 0.482 44 E N 1.188 121.293 120.200 -0.158 0.000 2.220 44 E HA 0.573 4.927 4.350 0.006 0.000 0.256 44 E C -1.829 174.700 176.600 -0.118 0.000 0.881 44 E CA -0.195 56.154 56.400 -0.085 0.000 0.766 44 E CB 0.404 30.040 29.700 -0.107 0.000 1.187 44 E HN 0.405 nan 8.360 nan 0.000 0.419 45 F N 2.069 122.015 119.950 -0.006 0.000 2.397 45 F HA 0.617 5.149 4.527 0.008 0.000 0.331 45 F C 0.538 176.363 175.800 0.042 0.000 1.090 45 F CA -0.116 57.921 58.000 0.060 0.000 1.065 45 F CB 1.830 40.927 39.000 0.162 0.000 1.184 45 F HN 0.304 nan 8.300 nan 0.000 0.499 46 S N 0.987 116.810 115.700 0.206 0.000 2.638 46 S HA 0.698 5.172 4.470 0.006 0.000 0.274 46 S C -1.626 173.055 174.600 0.135 0.000 1.157 46 S CA -0.808 57.469 58.200 0.129 0.000 0.826 46 S CB 2.304 65.540 63.200 0.060 0.000 1.139 46 S HN 0.453 nan 8.310 nan 0.000 0.474 47 V N 2.679 122.649 119.914 0.093 0.000 2.612 47 V HA 0.506 4.630 4.120 0.006 0.000 0.301 47 V C -1.636 174.493 176.094 0.058 0.000 1.059 47 V CA -0.838 61.511 62.300 0.082 0.000 0.886 47 V CB 1.610 33.473 31.823 0.068 0.000 1.007 47 V HN 1.047 nan 8.190 nan 0.000 0.426 48 D N 3.775 124.212 120.400 0.062 0.000 2.383 48 D HA 0.173 4.817 4.640 0.006 0.000 0.248 48 D C 0.852 177.177 176.300 0.041 0.000 1.170 48 D CA -0.278 53.751 54.000 0.048 0.000 0.977 48 D CB 0.853 41.684 40.800 0.052 0.000 1.120 48 D HN 0.501 nan 8.370 nan 0.000 0.481 49 E N -1.129 119.090 120.200 0.032 0.000 2.331 49 E HA -0.160 4.194 4.350 0.006 0.000 0.199 49 E C 1.567 178.186 176.600 0.031 0.000 1.008 49 E CA 1.575 57.991 56.400 0.026 0.000 0.843 49 E CB -0.467 29.245 29.700 0.020 0.000 0.761 49 E HN 0.632 nan 8.360 nan 0.000 0.507 50 T N -4.195 110.383 114.554 0.040 0.000 3.129 50 T HA 0.227 4.581 4.350 0.006 0.000 0.251 50 T C 1.471 176.206 174.700 0.057 0.000 1.117 50 T CA 0.586 62.714 62.100 0.046 0.000 1.034 50 T CB 0.145 69.044 68.868 0.051 0.000 0.968 50 T HN 0.242 nan 8.240 nan 0.000 0.526 51 G N 0.839 109.674 108.800 0.058 0.000 2.157 51 G HA2 -0.213 3.751 3.960 0.006 0.000 0.248 51 G HA3 -0.213 3.751 3.960 0.006 0.000 0.248 51 G C -0.088 174.873 174.900 0.101 0.000 0.979 51 G CA -0.187 44.956 45.100 0.070 0.000 0.650 51 G HN 0.603 nan 8.290 nan 0.000 0.529 52 Q N 0.173 120.034 119.800 0.102 0.000 2.295 52 Q HA 0.500 4.843 4.340 0.006 0.000 0.259 52 Q C 0.640 176.716 176.000 0.127 0.000 0.976 52 Q CA -0.100 55.781 55.803 0.128 0.000 0.923 52 Q CB 1.186 29.996 28.738 0.121 0.000 1.185 52 Q HN 0.653 nan 8.270 nan 0.000 0.410 53 M N 2.253 121.931 119.600 0.130 0.000 2.235 53 M HA 0.268 4.752 4.480 0.006 0.000 0.351 53 M C -0.420 176.069 176.300 0.315 0.000 1.178 53 M CA 0.099 55.472 55.300 0.122 0.000 1.143 53 M CB 0.735 33.262 32.600 -0.122 0.000 1.530 53 M HN 0.717 nan 8.290 nan 0.000 0.461 54 S N 3.138 119.017 115.700 0.298 0.000 2.671 54 S HA 1.011 5.485 4.470 0.006 0.000 0.277 54 S C -1.290 173.395 174.600 0.141 0.000 1.165 54 S CA -0.564 57.789 58.200 0.254 0.000 0.822 54 S CB 1.864 65.108 63.200 0.074 0.000 1.150 54 S HN 1.113 nan 8.310 nan 0.000 0.479 55 A N 0.534 123.294 122.820 -0.100 0.000 2.608 55 A HA 0.904 5.228 4.320 0.006 0.000 0.292 55 A C -0.431 176.926 177.584 -0.378 0.000 1.066 55 A CA -0.323 51.486 52.037 -0.379 0.000 0.676 55 A CB 1.059 19.517 19.000 -0.903 0.000 1.277 55 A HN 1.886 nan 8.150 nan 0.000 0.413 56 T N -1.499 112.847 114.554 -0.347 0.000 2.901 56 T HA 0.961 5.314 4.350 0.006 0.000 0.293 56 T C -0.366 174.184 174.700 -0.250 0.000 1.084 56 T CA -0.160 61.775 62.100 -0.275 0.000 1.008 56 T CB 1.791 70.549 68.868 -0.184 0.000 1.170 56 T HN 2.392 nan 8.240 nan 0.000 0.509 57 A N 1.595 124.303 122.820 -0.186 0.000 2.574 57 A HA 0.814 5.138 4.320 0.006 0.000 0.297 57 A C -1.107 176.434 177.584 -0.071 0.000 1.062 57 A CA -1.170 50.791 52.037 -0.127 0.000 0.686 57 A CB 1.551 20.475 19.000 -0.127 0.000 1.285 57 A HN 1.158 nan 8.150 nan 0.000 0.403 58 K N 1.055 121.435 120.400 -0.033 0.000 2.422 58 K HA 0.869 5.193 4.320 0.006 0.000 0.251 58 K C -0.198 176.419 176.600 0.029 0.000 0.933 58 K CA -0.399 55.887 56.287 -0.002 0.000 0.798 58 K CB 2.457 34.962 32.500 0.008 0.000 1.238 58 K HN 1.906 nan 8.250 nan 0.000 0.428 59 G N 1.120 109.933 108.800 0.021 0.000 2.325 59 G HA2 0.156 4.120 3.960 0.006 0.000 0.297 59 G HA3 0.156 4.120 3.960 0.006 0.000 0.297 59 G C -1.841 173.048 174.900 -0.018 0.000 1.448 59 G CA -1.200 43.916 45.100 0.026 0.000 0.838 59 G HN 0.626 nan 8.290 nan 0.000 0.579 60 R N -0.159 120.331 120.500 -0.017 0.000 2.370 60 R HA 0.498 4.842 4.340 0.006 0.000 0.309 60 R C 0.173 176.379 176.300 -0.156 0.000 1.059 60 R CA -0.164 55.913 56.100 -0.038 0.000 0.981 60 R CB 0.465 30.754 30.300 -0.019 0.000 0.972 60 R HN 0.947 nan 8.270 nan 0.000 0.437 61 V N 2.407 122.179 119.914 -0.237 0.000 2.769 61 V HA 0.579 4.703 4.120 0.006 0.000 0.312 61 V C -0.505 175.401 176.094 -0.314 0.000 1.061 61 V CA -1.252 60.751 62.300 -0.495 0.000 0.931 61 V CB 1.749 32.971 31.823 -1.002 0.000 1.010 61 V HN 0.887 nan 8.190 nan 0.000 0.433 62 R N 4.114 124.446 120.500 -0.280 0.000 2.230 62 R HA 0.567 4.911 4.340 0.006 0.000 0.337 62 R C -0.183 176.081 176.300 -0.061 0.000 1.063 62 R CA -0.618 55.408 56.100 -0.125 0.000 0.935 62 R CB 0.925 31.186 30.300 -0.065 0.000 1.121 62 R HN 0.803 nan 8.270 nan 0.000 0.486 63 L N 2.422 123.582 121.223 -0.105 0.000 2.022 63 L HA 0.067 4.411 4.340 0.006 0.000 0.204 63 L C 1.019 177.822 176.870 -0.113 0.000 1.076 63 L CA 1.004 55.806 54.840 -0.062 0.000 0.749 63 L CB -0.259 41.691 42.059 -0.182 0.000 0.903 63 L HN 0.531 nan 8.230 nan 0.000 0.439 64 L N -1.179 119.883 121.223 -0.269 0.000 2.397 64 L HA 0.211 4.555 4.340 0.006 0.000 0.266 64 L C 1.346 178.163 176.870 -0.089 0.000 1.040 64 L CA -0.420 54.302 54.840 -0.197 0.000 0.800 64 L CB 0.882 42.761 42.059 -0.300 0.000 1.324 64 L HN 0.112 nan 8.230 nan 0.000 0.469 65 N N 0.143 118.833 118.700 -0.017 0.000 2.021 65 N HA -0.226 4.518 4.740 0.006 0.000 0.198 65 N C 0.834 176.389 175.510 0.074 0.000 1.041 65 N CA 1.761 54.831 53.050 0.033 0.000 0.862 65 N CB -0.123 38.395 38.487 0.051 0.000 1.048 65 N HN 0.548 nan 8.380 nan 0.000 0.427 66 N N -0.751 118.045 118.700 0.161 0.000 2.405 66 N HA 0.008 4.752 4.740 0.006 0.000 0.175 66 N C -0.112 175.599 175.510 0.336 0.000 1.051 66 N CA 0.512 53.700 53.050 0.230 0.000 0.899 66 N CB 0.338 38.971 38.487 0.244 0.000 1.000 66 N HN 0.442 nan 8.380 nan 0.000 0.451 67 W N 1.096 122.405 121.300 0.014 0.000 3.031 67 W HA 0.566 5.229 4.660 0.006 0.000 0.337 67 W C -0.883 175.648 176.519 0.021 0.000 1.187 67 W CA -0.717 56.639 57.345 0.018 0.000 1.166 67 W CB 0.239 29.712 29.460 0.021 0.000 1.437 67 W HN -0.308 nan 8.180 nan 0.000 0.551 68 D N 0.222 120.730 120.400 0.180 0.000 2.624 68 D HA 0.670 5.314 4.640 0.006 0.000 0.257 68 D C -0.670 175.677 176.300 0.078 0.000 1.167 68 D CA -0.674 53.342 54.000 0.026 0.000 1.086 68 D CB 1.744 42.559 40.800 0.025 0.000 1.210 68 D HN 0.228 nan 8.370 nan 0.000 0.631 69 V N -1.058 118.884 119.914 0.047 0.000 3.265 69 V HA 0.163 4.286 4.120 0.006 0.000 0.275 69 V C -1.535 174.592 176.094 0.055 0.000 1.684 69 V CA -0.821 61.533 62.300 0.090 0.000 1.032 69 V CB 1.498 33.365 31.823 0.073 0.000 1.250 69 V HN 0.816 nan 8.190 nan 0.000 0.468 70 c N 3.661 122.310 118.600 0.083 0.000 2.514 70 c HA 0.904 5.478 4.570 0.006 0.000 0.392 70 c C 0.607 174.723 174.090 0.044 0.000 1.294 70 c CA 0.469 56.835 56.329 0.062 0.000 1.957 70 c CB -0.259 42.299 42.510 0.079 0.000 2.541 70 c HN 1.245 nan 8.230 nan 0.000 0.569 71 A N 3.128 125.956 122.820 0.013 0.000 2.515 71 A HA 0.706 5.030 4.320 0.006 0.000 0.298 71 A C -1.390 176.202 177.584 0.012 0.000 1.059 71 A CA -0.483 51.567 52.037 0.021 0.000 0.698 71 A CB 1.018 20.037 19.000 0.032 0.000 1.289 71 A HN 0.788 nan 8.150 nan 0.000 0.404 72 D N 2.271 122.676 120.400 0.009 0.000 2.256 72 D HA 0.533 5.176 4.640 0.006 0.000 0.240 72 D C -0.396 175.885 176.300 -0.031 0.000 1.062 72 D CA -0.025 53.965 54.000 -0.016 0.000 0.832 72 D CB 1.464 42.252 40.800 -0.020 0.000 1.135 72 D HN 0.343 nan 8.370 nan 0.000 0.484 73 M N 1.290 120.849 119.600 -0.068 0.000 2.644 73 M HA 0.504 4.987 4.480 0.006 0.000 0.316 73 M C -0.299 175.819 176.300 -0.303 0.000 1.200 73 M CA -1.115 54.107 55.300 -0.131 0.000 0.944 73 M CB 1.986 34.556 32.600 -0.048 0.000 1.691 73 M HN -0.003 nan 8.290 nan 0.000 0.471 74 V N 0.144 119.709 119.914 -0.581 0.000 2.789 74 V HA 0.956 5.080 4.120 0.006 0.000 0.311 74 V C 0.011 175.443 176.094 -1.103 0.000 1.073 74 V CA -0.768 61.020 62.300 -0.855 0.000 0.921 74 V CB 2.152 33.312 31.823 -1.106 0.000 1.009 74 V HN 1.007 nan 8.190 nan 0.000 0.426 75 G N 1.078 109.365 108.800 -0.854 0.000 2.731 75 G HA2 0.685 4.649 3.960 0.006 0.000 0.298 75 G HA3 0.685 4.649 3.960 0.006 0.000 0.298 75 G C -0.734 173.732 174.900 -0.724 0.000 1.424 75 G CA -0.305 44.307 45.100 -0.813 0.000 1.029 75 G HN 0.852 nan 8.290 nan 0.000 0.518 76 T N -0.896 113.309 114.554 -0.582 0.000 2.824 76 T HA 0.740 5.093 4.350 0.006 0.000 0.282 76 T C -0.945 173.500 174.700 -0.425 0.000 0.993 76 T CA -0.720 61.200 62.100 -0.299 0.000 0.967 76 T CB 1.250 70.151 68.868 0.055 0.000 0.960 76 T HN 0.232 nan 8.240 nan 0.000 0.441 77 F N 1.203 121.142 119.950 -0.019 0.000 2.436 77 F HA 0.545 5.076 4.527 0.008 0.000 0.340 77 F C 0.886 176.770 175.800 0.139 0.000 1.113 77 F CA -0.828 57.180 58.000 0.013 0.000 1.022 77 F CB 1.988 40.830 39.000 -0.263 0.000 1.128 77 F HN 0.520 nan 8.300 nan 0.000 0.466 78 T N 2.854 117.646 114.554 0.396 0.000 2.767 78 T HA 0.249 4.603 4.350 0.006 0.000 0.284 78 T C -0.491 174.485 174.700 0.461 0.000 0.973 78 T CA -0.796 61.507 62.100 0.339 0.000 0.996 78 T CB 0.650 69.655 68.868 0.229 0.000 0.927 78 T HN 0.345 nan 8.240 nan 0.000 0.456 79 D N 2.478 123.119 120.400 0.402 0.000 2.361 79 D HA 0.370 5.014 4.640 0.006 0.000 0.239 79 D C 0.936 177.318 176.300 0.136 0.000 1.200 79 D CA 0.111 54.300 54.000 0.314 0.000 0.915 79 D CB 0.716 41.661 40.800 0.241 0.000 1.170 79 D HN 0.644 nan 8.370 nan 0.000 0.444 80 T N -3.528 111.021 114.554 -0.007 0.000 2.716 80 T HA 0.328 4.682 4.350 0.006 0.000 0.286 80 T C 0.816 175.477 174.700 -0.065 0.000 1.052 80 T CA -0.761 61.325 62.100 -0.024 0.000 1.024 80 T CB 1.052 69.889 68.868 -0.051 0.000 1.349 80 T HN 0.232 nan 8.240 nan 0.000 0.525 81 E N 0.295 120.458 120.200 -0.060 0.000 2.204 81 E HA -0.086 4.268 4.350 0.006 0.000 0.195 81 E C 0.138 176.675 176.600 -0.106 0.000 0.990 81 E CA 0.896 57.258 56.400 -0.063 0.000 0.821 81 E CB 0.060 29.729 29.700 -0.052 0.000 0.750 81 E HN 0.530 nan 8.360 nan 0.000 0.477 82 D N 0.158 120.452 120.400 -0.176 0.000 2.274 82 D HA 0.034 4.678 4.640 0.006 0.000 0.239 82 D C -1.590 174.531 176.300 -0.297 0.000 1.104 82 D CA -2.468 51.392 54.000 -0.235 0.000 0.840 82 D CB 1.368 41.969 40.800 -0.331 0.000 1.100 82 D HN -0.150 nan 8.370 nan 0.000 0.477 83 P HA -0.123 nan 4.420 nan 0.000 0.221 83 P C 0.652 177.837 177.300 -0.193 0.000 1.145 83 P CA 0.701 63.734 63.100 -0.111 0.000 0.795 83 P CB 0.360 32.082 31.700 0.037 0.000 0.775 84 A N -0.952 121.672 122.820 -0.326 0.000 2.267 84 A HA 0.129 4.453 4.320 0.006 0.000 0.213 84 A C 0.943 178.128 177.584 -0.664 0.000 1.192 84 A CA 0.148 51.911 52.037 -0.456 0.000 0.851 84 A CB -0.206 18.608 19.000 -0.309 0.000 0.881 84 A HN 0.129 nan 8.150 nan 0.000 0.494 85 K N -0.156 119.758 120.400 -0.810 0.000 2.274 85 K HA 0.636 4.959 4.320 0.006 0.000 0.262 85 K C -1.597 174.647 176.600 -0.593 0.000 0.961 85 K CA -0.233 55.682 56.287 -0.620 0.000 0.833 85 K CB 1.376 33.425 32.500 -0.751 0.000 1.102 85 K HN 0.217 nan 8.250 nan 0.000 0.436 86 F N 0.785 120.916 119.950 0.301 0.000 2.640 86 F HA 0.457 4.987 4.527 0.006 0.000 0.324 86 F C -0.117 175.919 175.800 0.393 0.000 1.077 86 F CA -1.096 57.108 58.000 0.339 0.000 0.965 86 F CB 1.528 40.774 39.000 0.410 0.000 1.351 86 F HN 0.080 nan 8.300 nan 0.000 0.487 87 K N 1.885 122.613 120.400 0.547 0.000 2.339 87 K HA 0.492 4.816 4.320 0.006 0.000 0.264 87 K C -1.080 175.722 176.600 0.337 0.000 0.986 87 K CA -0.516 55.995 56.287 0.374 0.000 0.866 87 K CB 2.078 34.734 32.500 0.260 0.000 1.103 87 K HN 0.593 nan 8.250 nan 0.000 0.441 88 M N 4.061 123.830 119.600 0.281 0.000 2.066 88 M HA 0.211 4.695 4.480 0.006 0.000 0.340 88 M C -0.928 175.421 176.300 0.082 0.000 1.053 88 M CA -0.563 54.751 55.300 0.024 0.000 0.983 88 M CB 0.666 33.247 32.600 -0.032 0.000 1.520 88 M HN 0.418 nan 8.290 nan 0.000 0.428 89 K N 5.670 126.076 120.400 0.010 0.000 2.227 89 K HA 0.338 4.662 4.320 0.006 0.000 0.280 89 K C -1.820 174.844 176.600 0.106 0.000 1.041 89 K CA -0.349 56.001 56.287 0.105 0.000 0.905 89 K CB 0.691 33.288 32.500 0.162 0.000 1.068 89 K HN 0.676 nan 8.250 nan 0.000 0.470 90 Y N 1.782 122.100 120.300 0.031 0.000 2.605 90 Y HA 0.785 5.340 4.550 0.007 0.000 0.343 90 Y C -1.371 174.607 175.900 0.129 0.000 1.036 90 Y CA -1.315 56.681 58.100 -0.173 0.000 1.065 90 Y CB 0.910 39.221 38.460 -0.248 0.000 1.288 90 Y HN 0.713 nan 8.280 nan 0.000 0.481 91 W N -0.061 121.219 121.300 -0.033 0.000 2.982 91 W HA 0.782 5.446 4.660 0.007 0.000 0.344 91 W C -1.328 175.179 176.519 -0.019 0.000 1.215 91 W CA -1.782 55.495 57.345 -0.113 0.000 1.182 91 W CB 0.842 30.205 29.460 -0.162 0.000 1.437 91 W HN 0.874 nan 8.180 nan 0.000 0.570 92 G N 0.385 109.270 108.800 0.141 0.000 2.410 92 G HA2 0.467 4.430 3.960 0.006 0.000 0.330 92 G HA3 0.467 4.430 3.960 0.006 0.000 0.330 92 G C 0.493 175.449 174.900 0.093 0.000 1.142 92 G CA -0.433 44.695 45.100 0.048 0.000 0.902 92 G HN 1.435 nan 8.290 nan 0.000 0.491 93 V N -0.846 119.081 119.914 0.023 0.000 2.469 93 V HA 0.103 4.227 4.120 0.006 0.000 0.251 93 V C 1.554 177.620 176.094 -0.048 0.000 1.064 93 V CA 1.485 63.807 62.300 0.036 0.000 1.066 93 V CB -1.213 30.612 31.823 0.004 0.000 0.667 93 V HN 0.915 nan 8.190 nan 0.000 0.461 94 A N 1.304 124.011 122.820 -0.187 0.000 2.309 94 A HA 0.547 4.871 4.320 0.006 0.000 0.290 94 A C 1.642 178.931 177.584 -0.492 0.000 1.206 94 A CA 0.358 52.115 52.037 -0.466 0.000 0.850 94 A CB 0.633 19.090 19.000 -0.905 0.000 1.118 94 A HN 0.782 nan 8.150 nan 0.000 0.523 95 S N 2.632 118.145 115.700 -0.312 0.000 2.392 95 S HA -0.297 4.176 4.470 0.006 0.000 0.232 95 S C 1.382 175.909 174.600 -0.121 0.000 1.041 95 S CA 2.123 60.232 58.200 -0.151 0.000 1.026 95 S CB -0.984 62.191 63.200 -0.041 0.000 0.845 95 S HN 1.242 nan 8.310 nan 0.000 0.465 96 F N 1.408 121.374 119.950 0.026 0.000 2.661 96 F HA 0.456 4.987 4.527 0.006 0.000 0.298 96 F C 0.700 176.513 175.800 0.021 0.000 1.137 96 F CA -1.002 57.006 58.000 0.013 0.000 1.454 96 F CB -0.952 38.054 39.000 0.011 0.000 1.103 96 F HN 0.062 nan 8.300 nan 0.000 0.577 97 L N 1.628 122.756 121.223 -0.158 0.000 2.482 97 L HA 0.011 4.355 4.340 0.006 0.000 0.273 97 L C 0.977 177.807 176.870 -0.067 0.000 1.228 97 L CA -0.114 54.738 54.840 0.020 0.000 0.827 97 L CB 0.217 42.277 42.059 0.001 0.000 1.099 97 L HN 0.251 nan 8.230 nan 0.000 0.494 98 Q N 2.787 122.411 119.800 -0.295 0.000 2.269 98 Q HA 0.022 4.366 4.340 0.006 0.000 0.300 98 Q C -1.029 174.821 176.000 -0.249 0.000 1.070 98 Q CA 0.698 56.257 55.803 -0.407 0.000 0.957 98 Q CB 0.520 28.703 28.738 -0.925 0.000 1.131 98 Q HN 0.430 nan 8.270 nan 0.000 0.377 99 K N 2.099 122.342 120.400 -0.260 0.000 2.267 99 K HA 0.851 5.175 4.320 0.006 0.000 0.246 99 K C -0.500 175.696 176.600 -0.673 0.000 0.954 99 K CA -0.467 55.562 56.287 -0.430 0.000 0.824 99 K CB 2.143 34.519 32.500 -0.207 0.000 1.167 99 K HN 0.857 nan 8.250 nan 0.000 0.431 100 G N 0.546 108.686 108.800 -1.099 0.000 2.325 100 G HA2 0.160 4.124 3.960 0.006 0.000 0.295 100 G HA3 0.160 4.124 3.960 0.006 0.000 0.295 100 G C -1.926 172.704 174.900 -0.450 0.000 1.274 100 G CA -0.829 43.864 45.100 -0.678 0.000 0.857 100 G HN 0.623 nan 8.290 nan 0.000 0.499 101 N N 0.253 118.949 118.700 -0.007 0.000 2.571 101 N HA 0.433 5.177 4.740 0.006 0.000 0.286 101 N C -1.947 173.703 175.510 0.234 0.000 1.138 101 N CA -0.559 52.574 53.050 0.138 0.000 0.859 101 N CB 1.486 40.014 38.487 0.068 0.000 1.414 101 N HN 0.352 nan 8.380 nan 0.000 0.529 102 D N 1.372 121.971 120.400 0.332 0.000 2.340 102 D HA 0.251 4.894 4.640 0.006 0.000 0.240 102 D C -0.763 175.676 176.300 0.232 0.000 1.001 102 D CA -0.267 53.892 54.000 0.265 0.000 0.888 102 D CB 1.560 42.567 40.800 0.345 0.000 1.310 102 D HN 0.432 nan 8.370 nan 0.000 0.474 103 D N 0.004 120.473 120.400 0.115 0.000 2.382 103 D HA 0.127 4.771 4.640 0.006 0.000 0.240 103 D C -0.281 176.129 176.300 0.185 0.000 1.146 103 D CA 0.593 54.682 54.000 0.148 0.000 0.897 103 D CB 0.451 41.202 40.800 -0.081 0.000 1.197 103 D HN 0.325 nan 8.370 nan 0.000 0.432 104 H N 0.980 120.254 119.070 0.339 0.000 3.078 104 H HA 0.283 4.843 4.556 0.006 0.000 0.319 104 H C -1.422 174.260 175.328 0.590 0.000 0.995 104 H CA -0.753 55.531 56.048 0.394 0.000 1.417 104 H CB 0.329 30.451 29.762 0.600 0.000 1.598 104 H HN 0.193 nan 8.280 nan 0.000 0.515 105 W N 5.905 127.177 121.300 -0.047 0.000 2.478 105 W HA 0.353 5.016 4.660 0.007 0.000 0.318 105 W C -0.746 175.645 176.519 -0.212 0.000 1.062 105 W CA -1.240 56.072 57.345 -0.055 0.000 1.210 105 W CB 0.954 30.438 29.460 0.039 0.000 1.325 105 W HN 0.455 nan 8.180 nan 0.000 0.496 106 I N 4.780 125.264 120.570 -0.144 0.000 2.269 106 I HA 0.006 4.180 4.170 0.006 0.000 0.293 106 I C 1.033 177.018 176.117 -0.220 0.000 1.106 106 I CA -0.399 60.660 61.300 -0.401 0.000 1.248 106 I CB -0.004 37.359 38.000 -1.061 0.000 1.444 106 I HN 0.217 nan 8.210 nan 0.000 0.497 107 V N 4.498 124.374 119.914 -0.064 0.000 2.343 107 V HA -0.144 3.980 4.120 0.006 0.000 0.247 107 V C 0.762 176.825 176.094 -0.052 0.000 1.051 107 V CA 1.717 64.001 62.300 -0.026 0.000 1.036 107 V CB -0.418 31.402 31.823 -0.006 0.000 0.654 107 V HN 0.784 nan 8.190 nan 0.000 0.451 108 D N -2.783 117.589 120.400 -0.046 0.000 2.648 108 D HA 0.512 5.156 4.640 0.006 0.000 0.244 108 D C -0.912 175.330 176.300 -0.097 0.000 1.244 108 D CA 0.106 54.098 54.000 -0.013 0.000 0.772 108 D CB 2.250 43.127 40.800 0.129 0.000 1.379 108 D HN 0.086 nan 8.370 nan 0.000 0.428 109 T N 0.036 114.414 114.554 -0.293 0.000 2.907 109 T HA 0.364 4.718 4.350 0.006 0.000 0.344 109 T C -1.530 172.705 174.700 -0.775 0.000 1.675 109 T CA -0.387 61.303 62.100 -0.683 0.000 1.076 109 T CB 0.910 69.540 68.868 -0.398 0.000 1.483 109 T HN 0.404 nan 8.240 nan 0.000 0.487 110 D N 1.375 121.277 120.400 -0.830 0.000 2.479 110 D HA 0.164 4.808 4.640 0.006 0.000 0.218 110 D C 0.804 177.085 176.300 -0.033 0.000 1.177 110 D CA -0.114 53.688 54.000 -0.330 0.000 0.830 110 D CB -0.292 40.440 40.800 -0.114 0.000 1.014 110 D HN 0.650 nan 8.370 nan 0.000 0.503 111 Y N 0.775 121.161 120.300 0.143 0.000 3.049 111 Y HA -0.369 4.184 4.550 0.004 0.000 0.478 111 Y C 1.221 177.179 175.900 0.097 0.000 1.177 111 Y CA 1.705 59.965 58.100 0.267 0.000 2.663 111 Y CB -1.738 36.808 38.460 0.143 0.000 0.854 111 Y HN 0.371 nan 8.280 nan 0.000 0.525 112 D N -1.384 119.112 120.400 0.160 0.000 2.398 112 D HA 0.260 4.904 4.640 0.006 0.000 0.210 112 D C 1.111 177.404 176.300 -0.011 0.000 1.094 112 D CA 1.212 55.208 54.000 -0.007 0.000 0.839 112 D CB 0.068 40.880 40.800 0.020 0.000 0.963 112 D HN 0.486 nan 8.370 nan 0.000 0.506 113 T N -1.523 113.100 114.554 0.116 0.000 3.449 113 T HA 0.171 4.524 4.350 0.006 0.000 0.268 113 T C -0.432 174.539 174.700 0.452 0.000 0.996 113 T CA 0.196 62.426 62.100 0.215 0.000 1.125 113 T CB 0.375 69.404 68.868 0.268 0.000 1.172 113 T HN 0.305 nan 8.240 nan 0.000 0.430 114 Y N 0.601 121.152 120.300 0.418 0.000 2.609 114 Y HA 0.878 5.430 4.550 0.004 0.000 0.342 114 Y C -1.341 174.693 175.900 0.222 0.000 1.058 114 Y CA -2.017 56.321 58.100 0.398 0.000 1.055 114 Y CB 1.325 39.895 38.460 0.184 0.000 1.292 114 Y HN 0.227 nan 8.280 nan 0.000 0.476 115 A N 1.480 124.368 122.820 0.112 0.000 2.547 115 A HA 0.714 5.038 4.320 0.006 0.000 0.297 115 A C -2.227 175.439 177.584 0.138 0.000 1.056 115 A CA -0.749 51.208 52.037 -0.133 0.000 0.688 115 A CB 1.546 20.131 19.000 -0.692 0.000 1.282 115 A HN 0.824 nan 8.150 nan 0.000 0.400 116 V N 3.262 123.243 119.914 0.111 0.000 2.407 116 V HA 0.514 4.638 4.120 0.006 0.000 0.291 116 V C -0.156 175.978 176.094 0.067 0.000 1.018 116 V CA -0.524 61.837 62.300 0.102 0.000 0.842 116 V CB 1.447 33.323 31.823 0.088 0.000 0.996 116 V HN 0.935 nan 8.190 nan 0.000 0.426 117 Q N 4.044 123.910 119.800 0.111 0.000 2.248 117 Q HA 0.536 4.880 4.340 0.006 0.000 0.263 117 Q C -2.115 173.947 176.000 0.104 0.000 1.007 117 Q CA -0.578 55.265 55.803 0.067 0.000 0.877 117 Q CB 2.686 31.529 28.738 0.174 0.000 1.315 117 Q HN 0.743 nan 8.270 nan 0.000 0.454 118 Y N 0.121 120.324 120.300 -0.161 0.000 2.552 118 Y HA 0.464 5.018 4.550 0.007 0.000 0.337 118 Y C -1.708 173.911 175.900 -0.468 0.000 1.094 118 Y CA -0.419 57.533 58.100 -0.247 0.000 1.028 118 Y CB 2.108 40.489 38.460 -0.133 0.000 1.321 118 Y HN 0.603 nan 8.280 nan 0.000 0.456 119 S N 4.515 119.373 115.700 -1.403 0.000 2.614 119 S HA 0.445 4.919 4.470 0.006 0.000 0.275 119 S C -1.912 171.875 174.600 -1.356 0.000 1.161 119 S CA -0.544 56.883 58.200 -1.287 0.000 0.969 119 S CB 0.720 63.102 63.200 -1.363 0.000 1.059 119 S HN 0.932 nan 8.310 nan 0.000 0.482 120 c N 6.599 124.621 118.600 -0.964 0.000 2.251 120 c HA 0.572 5.146 4.570 0.006 0.000 0.323 120 c C 1.483 175.380 174.090 -0.321 0.000 1.241 120 c CA -0.497 55.492 56.329 -0.566 0.000 1.601 120 c CB -0.572 41.755 42.510 -0.304 0.000 2.251 120 c HN 1.139 nan 8.230 nan 0.000 0.488 121 R N 2.253 122.633 120.500 -0.201 0.000 2.153 121 R HA 0.172 4.516 4.340 0.006 0.000 0.218 121 R C -0.324 175.951 176.300 -0.042 0.000 1.072 121 R CA 0.694 56.755 56.100 -0.065 0.000 0.990 121 R CB 0.113 30.425 30.300 0.021 0.000 0.889 121 R HN 0.593 nan 8.270 nan 0.000 0.452 122 L N 0.426 121.615 121.223 -0.056 0.000 2.588 122 L HA 0.330 4.674 4.340 0.006 0.000 0.263 122 L C -1.438 175.412 176.870 -0.034 0.000 0.935 122 L CA -0.401 54.420 54.840 -0.031 0.000 0.891 122 L CB 1.765 43.816 42.059 -0.015 0.000 1.318 122 L HN -0.145 nan 8.230 nan 0.000 0.409 123 L N 4.010 125.218 121.223 -0.026 0.000 2.399 123 L HA 0.463 4.807 4.340 0.006 0.000 0.266 123 L C 0.437 177.298 176.870 -0.016 0.000 1.114 123 L CA -0.559 54.266 54.840 -0.024 0.000 0.804 123 L CB 0.815 42.861 42.059 -0.021 0.000 1.146 123 L HN 0.656 nan 8.230 nan 0.000 0.451 124 N N 0.930 119.621 118.700 -0.015 0.000 2.408 124 N HA 0.218 4.962 4.740 0.006 0.000 0.260 124 N C 0.865 176.368 175.510 -0.012 0.000 1.242 124 N CA -0.343 52.701 53.050 -0.011 0.000 0.959 124 N CB 1.302 39.785 38.487 -0.008 0.000 1.201 124 N HN 0.506 nan 8.380 nan 0.000 0.511 125 L N 0.236 121.453 121.223 -0.009 0.000 2.549 125 L HA -0.114 4.230 4.340 0.006 0.000 0.229 125 L C 0.902 177.766 176.870 -0.011 0.000 1.158 125 L CA 0.823 55.658 54.840 -0.009 0.000 0.842 125 L CB -0.319 41.736 42.059 -0.006 0.000 0.952 125 L HN 0.539 nan 8.230 nan 0.000 0.452 126 D N -1.330 119.062 120.400 -0.014 0.000 2.368 126 D HA 0.108 4.752 4.640 0.006 0.000 0.218 126 D C 1.408 177.690 176.300 -0.030 0.000 1.112 126 D CA 0.570 54.559 54.000 -0.018 0.000 0.834 126 D CB 0.483 41.275 40.800 -0.013 0.000 0.953 126 D HN 0.163 nan 8.370 nan 0.000 0.505 127 G N 0.432 109.211 108.800 -0.034 0.000 2.241 127 G HA2 -0.302 3.662 3.960 0.006 0.000 0.244 127 G HA3 -0.302 3.662 3.960 0.006 0.000 0.244 127 G C 0.632 175.481 174.900 -0.084 0.000 0.998 127 G CA 0.529 45.595 45.100 -0.057 0.000 0.621 127 G HN 0.781 nan 8.290 nan 0.000 0.519 128 T N -1.761 112.758 114.554 -0.058 0.000 2.788 128 T HA 0.468 4.822 4.350 0.006 0.000 0.287 128 T C 0.878 175.567 174.700 -0.019 0.000 1.007 128 T CA 0.082 62.154 62.100 -0.046 0.000 1.005 128 T CB 1.730 70.597 68.868 -0.002 0.000 1.012 128 T HN 1.098 nan 8.240 nan 0.000 0.530 129 c N 1.411 120.030 118.600 0.031 0.000 2.514 129 c HA 0.694 5.267 4.570 0.006 0.000 0.392 129 c C 1.672 175.773 174.090 0.018 0.000 1.294 129 c CA 0.072 56.423 56.329 0.037 0.000 1.957 129 c CB -0.876 41.708 42.510 0.123 0.000 2.541 129 c HN 1.048 nan 8.230 nan 0.000 0.569 130 A N 3.060 125.876 122.820 -0.007 0.000 1.997 130 A HA 0.215 4.539 4.320 0.006 0.000 0.212 130 A C 0.407 177.981 177.584 -0.016 0.000 1.178 130 A CA 0.916 52.949 52.037 -0.008 0.000 0.698 130 A CB -0.045 18.950 19.000 -0.010 0.000 0.842 130 A HN 0.858 nan 8.150 nan 0.000 0.458 131 D N -0.414 119.967 120.400 -0.031 0.000 2.478 131 D HA 0.448 5.092 4.640 0.006 0.000 0.240 131 D C -0.748 175.502 176.300 -0.082 0.000 1.364 131 D CA 0.185 54.163 54.000 -0.037 0.000 0.987 131 D CB 1.214 42.004 40.800 -0.017 0.000 1.328 131 D HN 0.218 nan 8.370 nan 0.000 0.584 132 S N 1.892 117.527 115.700 -0.108 0.000 2.671 132 S HA 0.909 5.383 4.470 0.006 0.000 0.299 132 S C -0.945 173.552 174.600 -0.173 0.000 1.116 132 S CA -0.797 57.244 58.200 -0.265 0.000 0.912 132 S CB 1.660 64.688 63.200 -0.286 0.000 1.130 132 S HN 0.479 nan 8.310 nan 0.000 0.501 133 Y N -1.710 118.338 120.300 -0.420 0.000 2.597 133 Y HA 0.853 5.407 4.550 0.007 0.000 0.340 133 Y C -0.796 174.871 175.900 -0.387 0.000 1.097 133 Y CA -0.828 57.046 58.100 -0.376 0.000 1.037 133 Y CB 1.294 39.582 38.460 -0.287 0.000 1.305 133 Y HN 0.954 nan 8.280 nan 0.000 0.463 134 S N 1.939 117.517 115.700 -0.204 0.000 2.535 134 S HA 0.760 5.234 4.470 0.006 0.000 0.272 134 S C -2.279 172.228 174.600 -0.154 0.000 1.149 134 S CA -0.566 57.577 58.200 -0.095 0.000 0.888 134 S CB 0.679 63.902 63.200 0.039 0.000 1.110 134 S HN 0.581 nan 8.310 nan 0.000 0.463 135 F N 2.449 122.409 119.950 0.017 0.000 2.520 135 F HA 0.634 5.164 4.527 0.006 0.000 0.322 135 F C -0.125 175.476 175.800 -0.332 0.000 1.103 135 F CA -0.681 57.177 58.000 -0.236 0.000 0.926 135 F CB 2.230 40.855 39.000 -0.625 0.000 1.154 135 F HN 0.347 nan 8.300 nan 0.000 0.453 136 V N 4.562 124.410 119.914 -0.109 0.000 2.370 136 V HA 0.383 4.507 4.120 0.006 0.000 0.283 136 V C -0.636 175.402 176.094 -0.093 0.000 1.023 136 V CA -0.693 61.564 62.300 -0.072 0.000 0.857 136 V CB 0.916 32.699 31.823 -0.067 0.000 0.985 136 V HN 0.460 nan 8.190 nan 0.000 0.443 137 F N 2.462 122.546 119.950 0.224 0.000 2.470 137 F HA 0.722 5.252 4.527 0.005 0.000 0.329 137 F C 0.541 176.613 175.800 0.453 0.000 1.072 137 F CA -0.440 57.747 58.000 0.311 0.000 0.989 137 F CB 2.119 41.205 39.000 0.143 0.000 1.193 137 F HN 0.413 nan 8.300 nan 0.000 0.481 138 S N 1.127 117.294 115.700 0.778 0.000 2.536 138 S HA 0.449 4.923 4.470 0.006 0.000 0.287 138 S C 0.694 175.590 174.600 0.493 0.000 1.101 138 S CA -0.783 57.768 58.200 0.585 0.000 0.950 138 S CB 1.351 64.760 63.200 0.348 0.000 1.056 138 S HN 0.604 nan 8.310 nan 0.000 0.481 139 R N 1.601 122.212 120.500 0.185 0.000 2.148 139 R HA 0.072 4.416 4.340 0.006 0.000 0.223 139 R C -0.078 176.255 176.300 0.054 0.000 1.088 139 R CA 0.719 56.756 56.100 -0.106 0.000 0.985 139 R CB -0.676 29.441 30.300 -0.305 0.000 0.880 139 R HN 0.709 nan 8.270 nan 0.000 0.451 140 D N 0.180 120.595 120.400 0.024 0.000 2.303 140 D HA 0.180 4.824 4.640 0.006 0.000 0.236 140 D C -1.974 174.185 176.300 -0.234 0.000 1.068 140 D CA -2.523 51.407 54.000 -0.118 0.000 0.830 140 D CB 1.847 42.609 40.800 -0.065 0.000 1.109 140 D HN -0.219 nan 8.370 nan 0.000 0.496 141 P HA -0.098 nan 4.420 nan 0.000 0.221 141 P C 0.566 177.717 177.300 -0.248 0.000 1.145 141 P CA 0.715 63.375 63.100 -0.732 0.000 0.795 141 P CB 0.211 31.270 31.700 -1.067 0.000 0.775 142 N N -0.682 117.915 118.700 -0.171 0.000 2.515 142 N HA 0.079 4.823 4.740 0.006 0.000 0.185 142 N C 1.148 176.653 175.510 -0.008 0.000 1.109 142 N CA 1.230 54.242 53.050 -0.063 0.000 0.903 142 N CB 0.008 38.459 38.487 -0.060 0.000 0.969 142 N HN 0.167 nan 8.380 nan 0.000 0.450 143 G N -0.056 108.751 108.800 0.010 0.000 2.423 143 G HA2 -0.097 3.867 3.960 0.006 0.000 0.684 143 G HA3 -0.097 3.867 3.960 0.006 0.000 0.684 143 G C -1.121 173.817 174.900 0.063 0.000 1.309 143 G CA -0.915 44.217 45.100 0.053 0.000 0.950 143 G HN 0.065 nan 8.290 nan 0.000 0.587 144 L N 0.954 122.222 121.223 0.075 0.000 2.399 144 L HA 0.495 4.839 4.340 0.006 0.000 0.266 144 L C -1.584 175.312 176.870 0.043 0.000 1.114 144 L CA -1.741 53.148 54.840 0.082 0.000 0.804 144 L CB 1.137 43.243 42.059 0.078 0.000 1.146 144 L HN 0.400 nan 8.230 nan 0.000 0.451 145 P HA 0.198 nan 4.420 nan 0.000 0.274 145 P C -2.174 175.128 177.300 0.003 0.000 1.246 145 P CA -1.199 61.916 63.100 0.026 0.000 0.795 145 P CB 0.170 31.894 31.700 0.039 0.000 1.006 146 P HA -0.190 nan 4.420 nan 0.000 0.215 146 P C 1.246 178.524 177.300 -0.037 0.000 1.157 146 P CA 1.481 64.568 63.100 -0.021 0.000 0.868 146 P CB 0.090 31.781 31.700 -0.015 0.000 0.788 147 E N -0.624 119.561 120.200 -0.024 0.000 2.058 147 E HA -0.172 4.182 4.350 0.006 0.000 0.194 147 E C 2.109 178.658 176.600 -0.085 0.000 0.997 147 E CA 1.675 58.055 56.400 -0.034 0.000 0.801 147 E CB -0.976 28.724 29.700 -0.001 0.000 0.746 147 E HN 0.120 nan 8.360 nan 0.000 0.450 148 A N 0.234 123.005 122.820 -0.082 0.000 1.898 148 A HA -0.238 4.086 4.320 0.006 0.000 0.216 148 A C 2.157 179.557 177.584 -0.307 0.000 1.181 148 A CA 1.675 53.571 52.037 -0.234 0.000 0.620 148 A CB -0.574 18.413 19.000 -0.021 0.000 0.819 148 A HN 0.221 nan 8.150 nan 0.000 0.442 149 Q N 0.208 119.916 119.800 -0.154 0.000 2.096 149 Q HA -0.199 4.145 4.340 0.006 0.000 0.204 149 Q C 1.911 177.811 176.000 -0.167 0.000 0.982 149 Q CA 2.342 58.062 55.803 -0.139 0.000 0.850 149 Q CB -0.236 28.455 28.738 -0.077 0.000 0.901 149 Q HN 0.687 nan 8.270 nan 0.000 0.422 150 K N -0.352 119.962 120.400 -0.143 0.000 2.097 150 K HA -0.078 4.245 4.320 0.006 0.000 0.205 150 K C 2.048 178.552 176.600 -0.161 0.000 1.050 150 K CA 1.384 57.596 56.287 -0.126 0.000 0.938 150 K CB -0.115 32.332 32.500 -0.087 0.000 0.718 150 K HN 0.284 nan 8.250 nan 0.000 0.442 151 I N 0.601 121.034 120.570 -0.228 0.000 2.252 151 I HA -0.252 3.922 4.170 0.006 0.000 0.245 151 I C 2.185 178.130 176.117 -0.288 0.000 1.102 151 I CA 0.947 62.092 61.300 -0.259 0.000 1.385 151 I CB -0.241 37.534 38.000 -0.375 0.000 1.064 151 I HN -0.076 nan 8.210 nan 0.000 0.414 152 V N 0.801 120.488 119.914 -0.379 0.000 2.343 152 V HA -0.247 3.877 4.120 0.006 0.000 0.247 152 V C 2.658 178.619 176.094 -0.222 0.000 1.051 152 V CA 1.632 63.759 62.300 -0.289 0.000 1.036 152 V CB -0.740 30.922 31.823 -0.268 0.000 0.654 152 V HN 0.359 nan 8.190 nan 0.000 0.451 153 R N -0.047 120.332 120.500 -0.201 0.000 2.091 153 R HA -0.205 4.139 4.340 0.006 0.000 0.238 153 R C 2.275 178.496 176.300 -0.133 0.000 1.136 153 R CA 1.884 57.884 56.100 -0.166 0.000 0.959 153 R CB -0.806 29.417 30.300 -0.128 0.000 0.856 153 R HN 0.579 nan 8.270 nan 0.000 0.437 154 Q N 0.743 120.470 119.800 -0.122 0.000 2.050 154 Q HA -0.104 4.240 4.340 0.006 0.000 0.202 154 Q C 1.972 177.910 176.000 -0.103 0.000 0.980 154 Q CA 1.570 57.316 55.803 -0.095 0.000 0.840 154 Q CB -0.085 28.604 28.738 -0.082 0.000 0.898 154 Q HN 0.048 nan 8.270 nan 0.000 0.424 155 R N 0.161 120.591 120.500 -0.116 0.000 2.081 155 R HA -0.122 4.222 4.340 0.006 0.000 0.235 155 R C 2.277 178.492 176.300 -0.141 0.000 1.131 155 R CA 1.802 57.832 56.100 -0.118 0.000 0.960 155 R CB -0.578 29.671 30.300 -0.085 0.000 0.856 155 R HN 0.567 nan 8.270 nan 0.000 0.436 156 Q N 0.151 119.872 119.800 -0.131 0.000 2.124 156 Q HA -0.163 4.181 4.340 0.006 0.000 0.202 156 Q C 2.017 177.986 176.000 -0.052 0.000 0.977 156 Q CA 1.359 57.120 55.803 -0.070 0.000 0.850 156 Q CB -0.087 28.549 28.738 -0.170 0.000 0.901 156 Q HN 0.452 nan 8.270 nan 0.000 0.429 157 E N 0.495 120.649 120.200 -0.076 0.000 2.106 157 E HA -0.184 4.170 4.350 0.006 0.000 0.192 157 E C 1.738 178.280 176.600 -0.096 0.000 0.984 157 E CA 0.593 56.958 56.400 -0.058 0.000 0.806 157 E CB 0.271 29.943 29.700 -0.048 0.000 0.750 157 E HN 0.228 nan 8.360 nan 0.000 0.458 158 E N 0.351 120.465 120.200 -0.143 0.000 2.204 158 E HA -0.151 4.203 4.350 0.006 0.000 0.195 158 E C 1.966 178.300 176.600 -0.443 0.000 0.990 158 E CA 0.691 56.978 56.400 -0.189 0.000 0.821 158 E CB 0.005 29.601 29.700 -0.175 0.000 0.750 158 E HN 0.397 nan 8.360 nan 0.000 0.477 159 L N -0.575 120.308 121.223 -0.567 0.000 2.591 159 L HA 0.026 4.370 4.340 0.006 0.000 0.228 159 L C 0.569 177.208 176.870 -0.384 0.000 1.133 159 L CA -0.189 54.050 54.840 -1.002 0.000 0.880 159 L CB -0.085 41.544 42.059 -0.716 0.000 1.033 159 L HN 0.060 nan 8.230 nan 0.000 0.450 160 c N 0.111 118.628 118.600 -0.140 0.000 4.454 160 c HA -0.161 4.413 4.570 0.006 0.000 0.298 160 c C 1.372 175.479 174.090 0.028 0.000 1.384 160 c CA 0.235 56.571 56.329 0.011 0.000 2.002 160 c CB -2.728 39.850 42.510 0.113 0.000 1.249 160 c HN 0.553 nan 8.230 nan 0.000 0.783 161 L N -1.411 119.833 121.223 0.035 0.000 3.086 161 L HA 0.209 4.553 4.340 0.006 0.000 0.274 161 L C 2.302 179.297 176.870 0.209 0.000 1.184 161 L CA 0.727 55.609 54.840 0.070 0.000 1.002 161 L CB -0.411 41.670 42.059 0.036 0.000 1.383 161 L HN 0.379 nan 8.230 nan 0.000 0.582 162 A N 1.050 123.971 122.820 0.168 0.000 1.997 162 A HA -0.225 4.099 4.320 0.006 0.000 0.221 162 A C 2.213 179.883 177.584 0.144 0.000 1.172 162 A CA 1.790 53.913 52.037 0.142 0.000 0.645 162 A CB -0.378 18.640 19.000 0.029 0.000 0.813 162 A HN 0.424 nan 8.150 nan 0.000 0.454 163 R N -1.007 119.551 120.500 0.097 0.000 2.317 163 R HA 0.086 4.430 4.340 0.006 0.000 0.208 163 R C 0.801 177.139 176.300 0.063 0.000 0.914 163 R CA 0.530 56.669 56.100 0.065 0.000 1.060 163 R CB 0.121 30.439 30.300 0.031 0.000 1.015 163 R HN 0.668 nan 8.270 nan 0.000 0.498 164 Q N -0.500 119.340 119.800 0.067 0.000 2.189 164 Q HA 0.159 4.502 4.340 0.006 0.000 0.221 164 Q C -0.821 175.104 176.000 -0.124 0.000 0.848 164 Q CA -0.068 55.709 55.803 -0.045 0.000 1.007 164 Q CB 0.621 29.286 28.738 -0.121 0.000 1.116 164 Q HN 0.246 nan 8.270 nan 0.000 0.481 165 Y N 1.117 121.384 120.300 -0.055 0.000 2.488 165 Y HA 0.439 4.993 4.550 0.007 0.000 0.325 165 Y C 0.450 176.313 175.900 -0.063 0.000 1.204 165 Y CA -0.991 57.066 58.100 -0.072 0.000 1.229 165 Y CB 1.074 39.492 38.460 -0.071 0.000 1.274 165 Y HN -0.017 nan 8.280 nan 0.000 0.493 166 R N 0.737 121.304 120.500 0.111 0.000 2.725 166 R HA 0.613 4.957 4.340 0.006 0.000 0.277 166 R C -2.097 174.230 176.300 0.046 0.000 0.987 166 R CA -1.076 55.050 56.100 0.043 0.000 0.901 166 R CB 1.032 31.326 30.300 -0.010 0.000 1.207 166 R HN 0.372 nan 8.270 nan 0.000 0.463 167 L N 2.413 123.651 121.223 0.025 0.000 2.426 167 L HA 0.268 4.612 4.340 0.006 0.000 0.271 167 L C 0.056 176.928 176.870 0.005 0.000 1.169 167 L CA -0.375 54.479 54.840 0.024 0.000 0.836 167 L CB 0.610 42.679 42.059 0.017 0.000 1.112 167 L HN 0.581 nan 8.230 nan 0.000 0.465 168 I N 4.083 124.665 120.570 0.019 0.000 2.321 168 I HA 0.293 4.467 4.170 0.006 0.000 0.291 168 I C 0.158 176.206 176.117 -0.115 0.000 0.998 168 I CA -0.602 60.674 61.300 -0.040 0.000 1.227 168 I CB 1.491 39.506 38.000 0.025 0.000 1.368 168 I HN 0.298 nan 8.210 nan 0.000 0.466 169 V N 4.579 124.381 119.914 -0.188 0.000 2.716 169 V HA 0.536 4.659 4.120 0.006 0.000 0.304 169 V C -0.230 175.648 176.094 -0.359 0.000 1.053 169 V CA -0.460 61.739 62.300 -0.168 0.000 0.984 169 V CB 1.748 33.513 31.823 -0.097 0.000 1.021 169 V HN 0.642 nan 8.190 nan 0.000 0.467 170 H N 3.978 123.090 119.070 0.070 0.000 2.866 170 H HA 0.387 4.946 4.556 0.006 0.000 0.287 170 H C -0.704 174.677 175.328 0.087 0.000 1.106 170 H CA -0.260 55.849 56.048 0.102 0.000 1.396 170 H CB 1.231 31.069 29.762 0.126 0.000 1.469 170 H HN 0.987 nan 8.280 nan 0.000 0.500 171 N N 0.612 119.416 118.700 0.173 0.000 2.480 171 N HA 0.133 4.877 4.740 0.006 0.000 0.281 171 N C 1.203 176.851 175.510 0.230 0.000 1.381 171 N CA -0.049 53.111 53.050 0.182 0.000 0.903 171 N CB 0.739 39.328 38.487 0.169 0.000 1.274 171 N HN 0.645 nan 8.380 nan 0.000 0.505 172 G N -0.161 108.768 108.800 0.215 0.000 2.212 172 G HA2 -0.431 3.532 3.960 0.006 0.000 0.267 172 G HA3 -0.431 3.532 3.960 0.006 0.000 0.267 172 G C 0.536 175.551 174.900 0.191 0.000 1.002 172 G CA 0.832 46.040 45.100 0.180 0.000 0.729 172 G HN 0.427 nan 8.290 nan 0.000 0.517 173 Y N -0.598 119.741 120.300 0.065 0.000 2.241 173 Y HA -0.032 4.522 4.550 0.006 0.000 0.286 173 Y C 2.272 178.202 175.900 0.051 0.000 1.166 173 Y CA 1.399 59.529 58.100 0.050 0.000 1.203 173 Y CB -0.032 38.452 38.460 0.039 0.000 0.977 173 Y HN 0.490 nan 8.280 nan 0.000 0.529 174 c N 0.000 118.717 118.600 0.194 0.000 2.653 174 c HA 0.000 4.574 4.570 0.006 0.000 0.325 174 c CA 0.000 56.402 56.329 0.122 0.000 1.963 174 c CB 0.000 42.584 42.510 0.122 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568