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 3hwd_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK AVSQNREYFA ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.600 174.600 -0.000 0.000 1.055 5 S CA 0.000 58.208 58.200 0.014 0.000 1.107 5 S CB 0.000 63.215 63.200 0.025 0.000 0.593 6 D N 1.407 121.811 120.400 0.006 0.000 2.256 6 D HA 0.781 5.421 4.640 -0.000 0.000 0.246 6 D C -0.699 175.598 176.300 -0.006 0.000 1.042 6 D CA -0.223 53.775 54.000 -0.004 0.000 0.841 6 D CB 1.538 42.341 40.800 0.005 0.000 1.223 6 D HN 0.580 nan 8.370 nan 0.000 0.470 7 L N 1.943 123.148 121.223 -0.030 0.000 2.431 7 L HA 0.477 4.816 4.340 -0.000 0.000 0.266 7 L C -0.178 176.672 176.870 -0.034 0.000 0.978 7 L CA -0.895 53.920 54.840 -0.041 0.000 0.822 7 L CB 2.224 44.224 42.059 -0.098 0.000 1.310 7 L HN 0.226 nan 8.230 nan 0.000 0.409 8 I N 3.834 124.378 120.570 -0.044 0.000 2.683 8 I HA 0.063 4.233 4.170 -0.000 0.000 0.286 8 I C -1.863 174.305 176.117 0.085 0.000 1.175 8 I CA -1.312 59.982 61.300 -0.010 0.000 1.429 8 I CB 0.496 38.460 38.000 -0.059 0.000 1.371 8 I HN 0.275 nan 8.210 nan 0.000 0.569 9 P HA 0.080 nan 4.420 nan 0.000 0.268 9 P C -0.617 176.659 177.300 -0.040 0.000 1.205 9 P CA -0.328 62.772 63.100 -0.000 0.000 0.771 9 P CB 0.568 32.237 31.700 -0.051 0.000 0.858 10 A N 5.327 128.090 122.820 -0.095 0.000 2.511 10 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 10 A C -1.745 175.567 177.584 -0.455 0.000 1.069 10 A CA -0.778 50.997 52.037 -0.437 0.000 0.763 10 A CB -1.134 17.777 19.000 -0.147 0.000 1.001 10 A HN 0.440 nan 8.150 nan 0.000 0.498 11 P HA 0.309 nan 4.420 nan 0.000 0.274 11 P C -2.666 174.449 177.300 -0.309 0.000 1.237 11 P CA -1.274 61.569 63.100 -0.427 0.000 0.793 11 P CB -0.255 31.149 31.700 -0.493 0.000 0.977 12 P HA 0.149 nan 4.420 nan 0.000 0.271 12 P C 1.120 178.278 177.300 -0.237 0.000 1.216 12 P CA -0.127 62.858 63.100 -0.192 0.000 0.776 12 P CB 0.761 32.371 31.700 -0.149 0.000 0.881 13 L N 1.735 122.833 121.223 -0.209 0.000 2.187 13 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 13 L C 2.546 179.286 176.870 -0.217 0.000 1.100 13 L CA 1.958 56.650 54.840 -0.246 0.000 0.765 13 L CB -0.885 41.072 42.059 -0.171 0.000 0.904 13 L HN 0.466 nan 8.230 nan 0.000 0.437 14 S N -0.488 115.114 115.700 -0.164 0.000 2.419 14 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 14 S C 1.768 176.289 174.600 -0.132 0.000 1.019 14 S CA 0.935 59.057 58.200 -0.129 0.000 0.982 14 S CB -0.298 62.841 63.200 -0.102 0.000 0.789 14 S HN 0.451 nan 8.310 nan 0.000 0.490 15 K N 0.805 121.102 120.400 -0.172 0.000 2.444 15 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 15 K C -0.562 175.949 176.600 -0.149 0.000 1.024 15 K CA 0.114 56.305 56.287 -0.159 0.000 1.077 15 K CB 0.360 32.738 32.500 -0.203 0.000 0.833 15 K HN 0.257 nan 8.250 nan 0.000 0.517 16 V N 3.778 123.559 119.914 -0.221 0.000 2.293 16 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 16 V C -2.349 173.664 176.094 -0.135 0.000 1.021 16 V CA -2.127 60.054 62.300 -0.200 0.000 0.815 16 V CB 0.712 32.131 31.823 -0.673 0.000 1.025 16 V HN 0.012 nan 8.190 nan 0.000 0.448 17 P HA 0.197 nan 4.420 nan 0.000 0.270 17 P C -0.759 176.460 177.300 -0.134 0.000 1.223 17 P CA -0.332 62.710 63.100 -0.096 0.000 0.785 17 P CB 0.675 32.315 31.700 -0.100 0.000 0.923 18 L N 1.660 122.809 121.223 -0.123 0.000 2.333 18 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 18 L C -0.374 176.434 176.870 -0.102 0.000 1.004 18 L CA -0.974 53.783 54.840 -0.139 0.000 0.820 18 L CB 1.427 43.403 42.059 -0.137 0.000 1.247 18 L HN 0.191 nan 8.230 nan 0.000 0.416 19 Q N 3.322 123.058 119.800 -0.108 0.000 2.263 19 Q HA 0.090 4.429 4.340 -0.000 0.000 0.289 19 Q C -0.604 175.418 176.000 0.037 0.000 1.061 19 Q CA 0.604 56.391 55.803 -0.027 0.000 0.927 19 Q CB 0.469 29.211 28.738 0.006 0.000 1.154 19 Q HN 0.687 nan 8.270 nan 0.000 0.378 20 Q N 3.330 123.161 119.800 0.050 0.000 2.299 20 Q HA 0.200 4.540 4.340 -0.000 0.000 0.246 20 Q C -0.409 175.658 176.000 0.113 0.000 0.935 20 Q CA -0.270 55.569 55.803 0.060 0.000 0.887 20 Q CB 0.694 29.451 28.738 0.033 0.000 1.223 20 Q HN 0.768 nan 8.270 nan 0.000 0.439 21 N N 1.229 119.991 118.700 0.103 0.000 2.714 21 N HA -0.247 4.493 4.740 -0.000 0.000 0.253 21 N C -1.530 174.083 175.510 0.173 0.000 1.024 21 N CA 0.404 53.520 53.050 0.109 0.000 0.726 21 N CB -1.313 37.217 38.487 0.070 0.000 0.908 21 N HN 0.716 nan 8.380 nan 0.000 0.542 22 F N 0.949 120.941 119.950 0.071 0.000 2.578 22 F HA 0.105 4.631 4.527 -0.000 0.000 0.376 22 F C 0.846 176.733 175.800 0.145 0.000 1.085 22 F CA 0.150 58.234 58.000 0.139 0.000 1.260 22 F CB 0.482 39.512 39.000 0.051 0.000 1.095 22 F HN 0.260 nan 8.300 nan 0.000 0.573 23 Q N 5.760 125.213 119.800 -0.578 0.000 2.466 23 Q HA 0.092 4.432 4.340 -0.000 0.000 0.242 23 Q C 0.561 176.163 176.000 -0.664 0.000 1.046 23 Q CA -0.620 54.858 55.803 -0.540 0.000 0.841 23 Q CB 0.963 29.350 28.738 -0.584 0.000 1.193 23 Q HN 0.742 nan 8.270 nan 0.000 0.508 24 D N 2.433 122.624 120.400 -0.348 0.000 2.144 24 D HA -0.273 4.367 4.640 -0.000 0.000 0.199 24 D C 1.198 177.631 176.300 0.220 0.000 0.984 24 D CA 1.602 55.668 54.000 0.109 0.000 0.834 24 D CB -0.171 40.830 40.800 0.336 0.000 0.955 24 D HN 0.523 nan 8.370 nan 0.000 0.465 25 N N 0.779 119.513 118.700 0.057 0.000 2.120 25 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 25 N C 1.551 177.100 175.510 0.066 0.000 1.024 25 N CA 1.149 54.238 53.050 0.065 0.000 0.852 25 N CB -0.516 37.968 38.487 -0.005 0.000 1.003 25 N HN 0.224 nan 8.380 nan 0.000 0.424 26 Q N -0.304 119.468 119.800 -0.046 0.000 2.297 26 Q HA 0.051 4.390 4.340 -0.000 0.000 0.204 26 Q C 1.372 177.536 176.000 0.274 0.000 0.962 26 Q CA 0.408 56.179 55.803 -0.053 0.000 0.879 26 Q CB -0.372 28.076 28.738 -0.482 0.000 0.947 26 Q HN 0.473 nan 8.270 nan 0.000 0.462 27 F N 2.228 122.344 119.950 0.278 0.000 2.780 27 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 27 F C 1.343 177.382 175.800 0.399 0.000 1.146 27 F CA -0.289 58.013 58.000 0.504 0.000 1.428 27 F CB 0.422 39.738 39.000 0.525 0.000 1.115 27 F HN 0.041 nan 8.300 nan 0.000 0.583 28 Q N 0.604 120.611 119.800 0.346 0.000 2.471 28 Q HA 0.499 4.838 4.340 -0.000 0.000 0.223 28 Q C 0.496 176.490 176.000 -0.011 0.000 1.045 28 Q CA 0.140 56.104 55.803 0.267 0.000 0.956 28 Q CB 0.970 29.908 28.738 0.333 0.000 1.249 28 Q HN 0.259 nan 8.270 nan 0.000 0.549 29 G N 0.326 109.114 108.800 -0.020 0.000 2.549 29 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.404 29 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.404 29 G C -1.372 173.357 174.900 -0.286 0.000 1.292 29 G CA -0.334 44.656 45.100 -0.183 0.000 0.935 29 G HN 0.756 nan 8.290 nan 0.000 0.512 30 K N -0.432 119.737 120.400 -0.385 0.000 2.249 30 K HA 0.473 4.793 4.320 -0.000 0.000 0.280 30 K C -0.961 175.242 176.600 -0.661 0.000 1.033 30 K CA -0.448 55.588 56.287 -0.418 0.000 0.946 30 K CB 0.537 32.795 32.500 -0.403 0.000 1.005 30 K HN 0.431 nan 8.250 nan 0.000 0.469 31 W N 3.243 124.261 121.300 -0.470 0.000 2.702 31 W HA 0.298 4.957 4.660 -0.000 0.000 0.331 31 W C -0.888 175.325 176.519 -0.512 0.000 1.049 31 W CA -0.775 56.257 57.345 -0.522 0.000 1.230 31 W CB 1.023 29.984 29.460 -0.833 0.000 1.408 31 W HN 0.439 nan 8.180 nan 0.000 0.492 32 Y N 1.642 121.997 120.300 0.091 0.000 2.308 32 Y HA 0.364 4.914 4.550 -0.000 0.000 0.329 32 Y C 0.463 176.387 175.900 0.040 0.000 1.111 32 Y CA -0.937 57.176 58.100 0.022 0.000 1.179 32 Y CB 0.816 39.289 38.460 0.023 0.000 1.201 32 Y HN -0.007 nan 8.280 nan 0.000 0.483 33 V N 5.341 125.270 119.914 0.024 0.000 2.313 33 V HA -0.002 4.118 4.120 -0.000 0.000 0.252 33 V C 0.848 176.892 176.094 -0.083 0.000 1.112 33 V CA -0.105 62.136 62.300 -0.099 0.000 0.984 33 V CB -0.338 31.092 31.823 -0.654 0.000 1.157 33 V HN 0.854 nan 8.190 nan 0.000 0.493 34 V N 1.679 121.590 119.914 -0.005 0.000 3.406 34 V HA 0.497 4.617 4.120 -0.000 0.000 0.263 34 V C 0.896 176.947 176.094 -0.072 0.000 1.172 34 V CA 0.889 63.194 62.300 0.008 0.000 1.140 34 V CB -0.118 31.747 31.823 0.070 0.000 0.784 34 V HN 0.694 nan 8.190 nan 0.000 0.467 35 G N 0.050 108.650 108.800 -0.334 0.000 2.731 35 G HA2 0.643 4.602 3.960 -0.000 0.000 0.298 35 G HA3 0.643 4.602 3.960 -0.000 0.000 0.298 35 G C -1.860 172.721 174.900 -0.532 0.000 1.424 35 G CA -0.502 44.162 45.100 -0.727 0.000 1.029 35 G HN 0.209 nan 8.290 nan 0.000 0.518 36 L N 1.654 122.732 121.223 -0.242 0.000 2.439 36 L HA 0.805 5.145 4.340 -0.000 0.000 0.270 36 L C -0.433 176.501 176.870 0.106 0.000 0.972 36 L CA -0.822 54.023 54.840 0.009 0.000 0.836 36 L CB 1.826 43.888 42.059 0.005 0.000 1.255 36 L HN 0.795 nan 8.230 nan 0.000 0.404 37 A N 3.082 126.011 122.820 0.181 0.000 2.475 37 A HA 1.006 5.326 4.320 -0.000 0.000 0.301 37 A C -0.564 176.976 177.584 -0.074 0.000 1.059 37 A CA 0.014 52.069 52.037 0.029 0.000 0.710 37 A CB 2.068 21.016 19.000 -0.086 0.000 1.288 37 A HN 0.888 nan 8.150 nan 0.000 0.408 38 G N 0.199 108.903 108.800 -0.161 0.000 2.368 38 G HA2 0.405 4.365 3.960 -0.000 0.000 0.293 38 G HA3 0.405 4.365 3.960 -0.000 0.000 0.293 38 G C -0.061 174.632 174.900 -0.345 0.000 1.467 38 G CA 0.089 44.948 45.100 -0.402 0.000 0.804 38 G HN 1.107 nan 8.290 nan 0.000 0.535 39 N N -0.781 117.550 118.700 -0.616 0.000 2.457 39 N HA 0.137 4.877 4.740 -0.000 0.000 0.180 39 N C 1.411 176.918 175.510 -0.004 0.000 1.050 39 N CA 1.379 54.209 53.050 -0.367 0.000 0.906 39 N CB 0.243 38.538 38.487 -0.320 0.000 0.968 39 N HN 0.858 nan 8.380 nan 0.000 0.445 40 A N -0.374 122.473 122.820 0.044 0.000 2.503 40 A HA 0.423 4.743 4.320 -0.000 0.000 0.263 40 A C -0.014 177.582 177.584 0.020 0.000 1.258 40 A CA -0.429 51.674 52.037 0.109 0.000 0.936 40 A CB -0.019 19.052 19.000 0.119 0.000 1.070 40 A HN 0.131 nan 8.150 nan 0.000 0.522 41 I N 0.276 120.866 120.570 0.034 0.000 2.392 41 I HA 0.491 4.660 4.170 -0.000 0.000 0.295 41 I C -0.326 175.717 176.117 -0.124 0.000 0.985 41 I CA -0.236 61.042 61.300 -0.037 0.000 1.221 41 I CB 1.583 39.558 38.000 -0.042 0.000 1.366 41 I HN 0.117 nan 8.210 nan 0.000 0.467 42 L N 5.437 126.562 121.223 -0.164 0.000 2.422 42 L HA 0.528 4.868 4.340 -0.000 0.000 0.264 42 L C -0.169 176.621 176.870 -0.135 0.000 0.984 42 L CA -0.899 53.790 54.840 -0.252 0.000 0.819 42 L CB 2.104 44.029 42.059 -0.225 0.000 1.330 42 L HN 0.458 nan 8.230 nan 0.000 0.410 43 R N 2.059 122.487 120.500 -0.121 0.000 2.370 43 R HA 0.163 4.503 4.340 -0.000 0.000 0.309 43 R C -0.763 175.514 176.300 -0.039 0.000 1.059 43 R CA 0.026 56.098 56.100 -0.046 0.000 0.981 43 R CB 0.452 30.742 30.300 -0.016 0.000 0.972 43 R HN 0.497 nan 8.270 nan 0.000 0.437 44 E N 2.671 122.860 120.200 -0.019 0.000 2.256 44 E HA 0.047 4.397 4.350 -0.000 0.000 0.243 44 E C -0.540 176.061 176.600 0.001 0.000 0.925 44 E CA -0.277 56.114 56.400 -0.015 0.000 0.748 44 E CB 1.191 30.880 29.700 -0.018 0.000 1.206 44 E HN 0.509 nan 8.360 nan 0.000 0.428 45 D N 2.096 122.497 120.400 0.003 0.000 2.178 45 D HA -0.198 4.441 4.640 -0.000 0.000 0.201 45 D C 2.292 178.599 176.300 0.010 0.000 0.980 45 D CA 1.701 55.707 54.000 0.011 0.000 0.842 45 D CB 0.169 40.975 40.800 0.010 0.000 0.948 45 D HN 0.417 nan 8.370 nan 0.000 0.472 46 K N 0.439 120.842 120.400 0.005 0.000 2.057 46 K HA 0.109 4.428 4.320 -0.000 0.000 0.206 46 K C 1.191 177.795 176.600 0.007 0.000 1.050 46 K CA 1.814 58.104 56.287 0.004 0.000 0.935 46 K CB -0.973 31.526 32.500 -0.000 0.000 0.715 46 K HN 0.424 nan 8.250 nan 0.000 0.439 47 D N 1.849 122.252 120.400 0.005 0.000 2.443 47 D HA 0.502 5.142 4.640 -0.000 0.000 0.281 47 D C -2.868 173.440 176.300 0.014 0.000 1.210 47 D CA -1.399 52.605 54.000 0.007 0.000 0.875 47 D CB 0.538 41.337 40.800 -0.003 0.000 1.125 47 D HN 0.276 nan 8.370 nan 0.000 0.503 48 P HA 0.201 nan 4.420 nan 0.000 0.265 48 P C 0.154 177.481 177.300 0.045 0.000 1.187 48 P CA -0.035 63.087 63.100 0.038 0.000 0.766 48 P CB 0.797 32.525 31.700 0.047 0.000 0.820 49 Q N 1.887 121.718 119.800 0.052 0.000 2.289 49 Q HA 0.361 4.701 4.340 -0.000 0.000 0.273 49 Q C 0.023 176.082 176.000 0.097 0.000 1.029 49 Q CA 0.167 56.009 55.803 0.066 0.000 0.896 49 Q CB -0.113 28.666 28.738 0.070 0.000 1.182 49 Q HN 0.402 nan 8.270 nan 0.000 0.385 50 K N 4.018 124.487 120.400 0.114 0.000 2.185 50 K HA 0.298 4.618 4.320 -0.000 0.000 0.271 50 K C 0.035 176.751 176.600 0.192 0.000 1.013 50 K CA -0.273 56.102 56.287 0.148 0.000 0.943 50 K CB 0.625 33.234 32.500 0.183 0.000 0.998 50 K HN 0.901 nan 8.250 nan 0.000 0.468 51 M N 2.903 122.598 119.600 0.159 0.000 2.239 51 M HA 0.409 4.889 4.480 -0.000 0.000 0.348 51 M C -0.720 175.718 176.300 0.231 0.000 1.239 51 M CA 0.002 55.388 55.300 0.142 0.000 1.114 51 M CB 0.058 32.702 32.600 0.073 0.000 1.641 51 M HN 0.766 nan 8.290 nan 0.000 0.453 52 Y N 3.075 123.449 120.300 0.125 0.000 2.602 52 Y HA 0.902 5.452 4.550 -0.000 0.000 0.342 52 Y C -1.317 174.671 175.900 0.148 0.000 1.029 52 Y CA -1.330 56.842 58.100 0.119 0.000 1.080 52 Y CB 0.906 39.402 38.460 0.061 0.000 1.284 52 Y HN 0.720 nan 8.280 nan 0.000 0.485 53 A N 0.835 123.780 122.820 0.208 0.000 2.356 53 A HA 0.840 5.160 4.320 -0.000 0.000 0.323 53 A C -1.041 176.592 177.584 0.081 0.000 1.119 53 A CA -0.814 51.240 52.037 0.028 0.000 0.790 53 A CB 1.255 20.207 19.000 -0.080 0.000 1.273 53 A HN 0.792 nan 8.150 nan 0.000 0.452 54 T N 1.649 116.186 114.554 -0.028 0.000 2.881 54 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 54 T C -0.896 173.773 174.700 -0.052 0.000 0.990 54 T CA 0.000 62.095 62.100 -0.009 0.000 0.976 54 T CB 0.590 69.493 68.868 0.059 0.000 0.970 54 T HN 0.375 nan 8.240 nan 0.000 0.438 55 I N 3.497 124.012 120.570 -0.091 0.000 2.321 55 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 55 I C -0.672 175.378 176.117 -0.112 0.000 0.998 55 I CA -0.571 60.691 61.300 -0.064 0.000 1.227 55 I CB 0.530 38.495 38.000 -0.058 0.000 1.368 55 I HN 0.585 nan 8.210 nan 0.000 0.466 56 Y N 3.989 124.252 120.300 -0.062 0.000 2.330 56 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 56 Y C 0.728 176.701 175.900 0.122 0.000 1.036 56 Y CA -0.454 57.627 58.100 -0.031 0.000 1.125 56 Y CB 1.431 39.798 38.460 -0.155 0.000 1.194 56 Y HN 0.609 nan 8.280 nan 0.000 0.469 57 E N 4.117 124.541 120.200 0.372 0.000 2.265 57 E HA 0.443 4.793 4.350 -0.000 0.000 0.262 57 E C -1.399 175.398 176.600 0.328 0.000 0.889 57 E CA -0.841 55.740 56.400 0.302 0.000 0.789 57 E CB 1.277 31.055 29.700 0.129 0.000 1.221 57 E HN 0.774 nan 8.360 nan 0.000 0.414 58 L N 3.017 124.386 121.223 0.243 0.000 2.462 58 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 58 L C 0.784 177.662 176.870 0.012 0.000 1.166 58 L CA 0.022 54.861 54.840 -0.001 0.000 0.880 58 L CB 0.792 42.837 42.059 -0.024 0.000 1.142 58 L HN 0.599 nan 8.230 nan 0.000 0.473 59 K N 2.231 122.623 120.400 -0.014 0.000 2.127 59 K HA 0.228 4.548 4.320 -0.000 0.000 0.240 59 K C 1.212 177.812 176.600 0.001 0.000 1.024 59 K CA 0.208 56.500 56.287 0.008 0.000 0.918 59 K CB 0.631 33.143 32.500 0.020 0.000 1.108 59 K HN 0.628 nan 8.250 nan 0.000 0.485 60 E N 1.281 121.487 120.200 0.011 0.000 2.110 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 60 E C 1.147 177.756 176.600 0.015 0.000 0.988 60 E CA 1.975 58.382 56.400 0.011 0.000 0.804 60 E CB -0.777 28.931 29.700 0.013 0.000 0.745 60 E HN 0.760 nan 8.360 nan 0.000 0.458 61 D N -0.508 119.904 120.400 0.021 0.000 2.338 61 D HA -0.064 4.575 4.640 -0.000 0.000 0.239 61 D C 0.261 176.582 176.300 0.035 0.000 1.095 61 D CA 0.642 54.661 54.000 0.031 0.000 0.888 61 D CB 0.212 41.036 40.800 0.040 0.000 0.899 61 D HN 0.203 nan 8.370 nan 0.000 0.525 62 K N -0.602 119.806 120.400 0.013 0.000 3.391 62 K HA -0.138 4.182 4.320 -0.000 0.000 0.307 62 K C 0.045 176.642 176.600 -0.005 0.000 1.304 62 K CA 0.937 57.223 56.287 -0.002 0.000 0.904 62 K CB -2.790 29.734 32.500 0.040 0.000 1.293 62 K HN 0.580 nan 8.250 nan 0.000 0.470 63 S N -0.771 114.935 115.700 0.010 0.000 2.713 63 S HA 0.680 5.149 4.470 -0.000 0.000 0.283 63 S C -0.047 174.530 174.600 -0.040 0.000 1.161 63 S CA -0.806 57.431 58.200 0.062 0.000 0.999 63 S CB 1.259 64.542 63.200 0.139 0.000 1.039 63 S HN 0.165 nan 8.310 nan 0.000 0.548 64 Y N 0.579 120.970 120.300 0.151 0.000 2.342 64 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 64 Y C 0.452 176.329 175.900 -0.038 0.000 1.067 64 Y CA -0.870 57.274 58.100 0.074 0.000 1.128 64 Y CB 1.207 39.712 38.460 0.075 0.000 1.200 64 Y HN 0.599 nan 8.280 nan 0.000 0.464 65 N N 2.868 121.644 118.700 0.125 0.000 2.415 65 N HA 0.177 4.917 4.740 -0.000 0.000 0.246 65 N C -1.226 174.201 175.510 -0.138 0.000 1.078 65 N CA -0.058 52.987 53.050 -0.009 0.000 0.942 65 N CB 1.164 39.657 38.487 0.010 0.000 1.140 65 N HN 0.274 nan 8.380 nan 0.000 0.501 66 V N 2.576 122.275 119.914 -0.358 0.000 2.333 66 V HA 0.279 4.399 4.120 -0.000 0.000 0.274 66 V C 0.407 176.284 176.094 -0.360 0.000 1.028 66 V CA -0.492 61.426 62.300 -0.636 0.000 0.851 66 V CB 0.995 32.036 31.823 -1.303 0.000 1.000 66 V HN 0.434 nan 8.190 nan 0.000 0.456 67 T N 3.722 118.134 114.554 -0.237 0.000 2.772 67 T HA 0.357 4.706 4.350 -0.000 0.000 0.288 67 T C 0.180 174.880 174.700 -0.001 0.000 0.994 67 T CA -0.236 61.831 62.100 -0.055 0.000 0.951 67 T CB 1.126 69.996 68.868 0.004 0.000 0.933 67 T HN 0.588 nan 8.240 nan 0.000 0.447 68 S N 2.391 118.144 115.700 0.088 0.000 2.508 68 S HA 0.602 5.072 4.470 -0.000 0.000 0.284 68 S C -0.165 174.560 174.600 0.207 0.000 1.192 68 S CA -0.710 57.578 58.200 0.146 0.000 1.070 68 S CB 1.010 64.269 63.200 0.098 0.000 1.004 68 S HN 0.503 nan 8.310 nan 0.000 0.493 69 V N 4.844 124.861 119.914 0.172 0.000 2.443 69 V HA 0.525 4.644 4.120 -0.000 0.000 0.293 69 V C -1.020 175.125 176.094 0.086 0.000 1.021 69 V CA -0.692 61.633 62.300 0.041 0.000 0.848 69 V CB 0.937 32.796 31.823 0.059 0.000 0.998 69 V HN 0.648 nan 8.190 nan 0.000 0.424 70 L N 3.836 125.070 121.223 0.018 0.000 2.333 70 L HA 0.617 4.956 4.340 -0.000 0.000 0.263 70 L C -0.679 176.256 176.870 0.108 0.000 1.014 70 L CA -0.483 54.414 54.840 0.095 0.000 0.820 70 L CB 1.780 43.837 42.059 -0.002 0.000 1.352 70 L HN 0.564 nan 8.230 nan 0.000 0.421 71 F N 2.062 122.012 119.950 -0.000 0.000 2.313 71 F HA 0.593 5.119 4.527 -0.001 0.000 0.369 71 F C -0.028 175.771 175.800 -0.002 0.000 1.109 71 F CA -0.223 57.771 58.000 -0.010 0.000 1.132 71 F CB 0.153 39.161 39.000 0.014 0.000 1.291 71 F HN 0.379 nan 8.300 nan 0.000 0.496 72 R N 5.136 125.425 120.500 -0.353 0.000 2.621 72 R HA 0.337 4.676 4.340 -0.000 0.000 0.292 72 R C -0.508 175.545 176.300 -0.412 0.000 0.969 72 R CA -1.108 54.775 56.100 -0.361 0.000 0.887 72 R CB 1.790 32.007 30.300 -0.139 0.000 1.180 72 R HN 0.627 nan 8.270 nan 0.000 0.450 73 K N 1.711 121.874 120.400 -0.396 0.000 3.148 73 K HA -0.300 4.019 4.320 -0.000 0.000 0.267 73 K C 0.203 176.657 176.600 -0.244 0.000 0.996 73 K CA 1.086 57.220 56.287 -0.256 0.000 0.737 73 K CB -1.531 30.885 32.500 -0.140 0.000 1.308 73 K HN 1.021 nan 8.250 nan 0.000 0.470 74 K N -1.186 118.965 120.400 -0.414 0.000 3.349 74 K HA -0.292 4.028 4.320 -0.000 0.000 0.310 74 K C -0.045 176.642 176.600 0.146 0.000 1.267 74 K CA 2.408 58.657 56.287 -0.064 0.000 0.920 74 K CB -1.843 30.681 32.500 0.040 0.000 1.240 74 K HN 0.590 nan 8.250 nan 0.000 0.453 75 K N -1.599 118.810 120.400 0.016 0.000 2.443 75 K HA 0.679 4.998 4.320 -0.000 0.000 0.251 75 K C -0.633 176.061 176.600 0.157 0.000 0.972 75 K CA -0.389 55.969 56.287 0.118 0.000 0.833 75 K CB 2.274 34.789 32.500 0.026 0.000 1.317 75 K HN 0.309 nan 8.250 nan 0.000 0.441 76 c N 2.017 120.697 118.600 0.133 0.000 2.281 76 c HA 0.332 4.902 4.570 -0.000 0.000 0.336 76 c C -0.477 173.465 174.090 -0.247 0.000 1.217 76 c CA -1.011 55.298 56.329 -0.034 0.000 1.730 76 c CB -0.713 41.782 42.510 -0.025 0.000 2.338 76 c HN 0.596 nan 8.230 nan 0.000 0.521 77 D N 1.607 121.840 120.400 -0.280 0.000 2.210 77 D HA 0.418 5.057 4.640 -0.000 0.000 0.249 77 D C -0.744 175.308 176.300 -0.413 0.000 1.078 77 D CA 0.142 54.001 54.000 -0.234 0.000 0.875 77 D CB 0.729 41.512 40.800 -0.027 0.000 1.175 77 D HN 0.506 nan 8.370 nan 0.000 0.440 78 Y N 0.658 120.917 120.300 -0.068 0.000 2.350 78 Y HA 0.403 4.953 4.550 -0.000 0.000 0.338 78 Y C -0.609 175.205 175.900 -0.143 0.000 0.961 78 Y CA -0.981 57.111 58.100 -0.013 0.000 1.100 78 Y CB 1.235 39.677 38.460 -0.029 0.000 1.179 78 Y HN 0.265 nan 8.280 nan 0.000 0.454 79 W N 5.213 126.557 121.300 0.073 0.000 2.336 79 W HA 0.622 5.282 4.660 -0.000 0.000 0.315 79 W C -0.915 175.604 176.519 -0.000 0.000 1.016 79 W CA -0.692 56.663 57.345 0.017 0.000 1.318 79 W CB 0.850 30.284 29.460 -0.043 0.000 1.247 79 W HN 0.294 nan 8.180 nan 0.000 0.414 80 I N 5.597 126.262 120.570 0.157 0.000 2.315 80 I HA 0.399 4.568 4.170 -0.000 0.000 0.291 80 I C 0.379 176.536 176.117 0.066 0.000 1.006 80 I CA -0.750 60.592 61.300 0.069 0.000 1.265 80 I CB 0.545 38.563 38.000 0.030 0.000 1.387 80 I HN 0.284 nan 8.210 nan 0.000 0.475 81 R N 3.728 124.210 120.500 -0.030 0.000 2.912 81 R HA 0.653 4.993 4.340 -0.000 0.000 0.262 81 R C -0.915 175.313 176.300 -0.119 0.000 1.057 81 R CA -0.852 55.222 56.100 -0.044 0.000 0.981 81 R CB 2.186 32.423 30.300 -0.105 0.000 1.201 81 R HN 0.402 nan 8.270 nan 0.000 0.484 82 T N 1.565 116.120 114.554 0.002 0.000 2.809 82 T HA 0.502 4.851 4.350 -0.000 0.000 0.284 82 T C -0.446 174.436 174.700 0.302 0.000 0.992 82 T CA -0.407 61.734 62.100 0.068 0.000 0.957 82 T CB 0.549 69.493 68.868 0.127 0.000 0.942 82 T HN 0.261 nan 8.240 nan 0.000 0.439 83 F N 2.417 122.456 119.950 0.147 0.000 2.361 83 F HA 0.445 4.972 4.527 -0.000 0.000 0.364 83 F C 0.319 176.288 175.800 0.282 0.000 1.120 83 F CA -1.174 56.946 58.000 0.200 0.000 1.102 83 F CB 1.169 40.215 39.000 0.077 0.000 1.183 83 F HN 0.161 nan 8.300 nan 0.000 0.476 84 V N 5.224 125.428 119.914 0.483 0.000 2.509 84 V HA 0.203 4.323 4.120 -0.000 0.000 0.284 84 V C -2.050 174.330 176.094 0.477 0.000 1.047 84 V CA -2.173 60.360 62.300 0.387 0.000 0.952 84 V CB 1.220 33.197 31.823 0.258 0.000 0.988 84 V HN 0.497 nan 8.190 nan 0.000 0.469 85 P HA 0.092 nan 4.420 nan 0.000 0.264 85 P C 0.381 177.741 177.300 0.101 0.000 1.183 85 P CA 0.639 63.908 63.100 0.282 0.000 0.763 85 P CB 0.471 32.288 31.700 0.195 0.000 0.807 86 G N 1.283 110.042 108.800 -0.068 0.000 2.630 86 G HA2 0.160 4.120 3.960 -0.000 0.000 0.223 86 G HA3 0.160 4.120 3.960 -0.000 0.000 0.223 86 G C 1.051 175.908 174.900 -0.072 0.000 1.434 86 G CA -0.295 44.768 45.100 -0.062 0.000 1.057 86 G HN 0.354 nan 8.290 nan 0.000 0.570 87 S N -0.145 115.511 115.700 -0.073 0.000 2.402 87 S HA 0.037 4.507 4.470 -0.000 0.000 0.229 87 S C 0.714 175.270 174.600 -0.073 0.000 1.021 87 S CA 0.939 59.106 58.200 -0.056 0.000 0.974 87 S CB -0.071 63.101 63.200 -0.047 0.000 0.800 87 S HN 0.444 nan 8.310 nan 0.000 0.484 88 Q N 0.309 120.037 119.800 -0.120 0.000 2.413 88 Q HA 0.463 4.803 4.340 -0.000 0.000 0.276 88 Q C -3.053 172.839 176.000 -0.180 0.000 1.099 88 Q CA -2.861 52.870 55.803 -0.120 0.000 0.814 88 Q CB 0.468 29.135 28.738 -0.119 0.000 1.379 88 Q HN -0.015 nan 8.270 nan 0.000 0.436 89 P HA 0.101 nan 4.420 nan 0.000 0.264 89 P C 0.654 177.800 177.300 -0.257 0.000 1.193 89 P CA 1.150 64.203 63.100 -0.077 0.000 0.763 89 P CB 0.312 32.069 31.700 0.095 0.000 0.810 90 G N 1.947 110.343 108.800 -0.674 0.000 2.213 90 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.226 90 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.226 90 G C -0.043 174.223 174.900 -1.057 0.000 0.992 90 G CA -0.363 43.996 45.100 -1.234 0.000 0.632 90 G HN 0.546 nan 8.290 nan 0.000 0.511 91 E N -0.433 119.209 120.200 -0.929 0.000 2.204 91 E HA 0.693 5.042 4.350 -0.000 0.000 0.276 91 E C -0.907 175.119 176.600 -0.957 0.000 0.974 91 E CA -0.589 55.389 56.400 -0.703 0.000 0.815 91 E CB 1.117 30.599 29.700 -0.363 0.000 1.119 91 E HN 0.209 nan 8.360 nan 0.000 0.393 92 F N -0.076 119.810 119.950 -0.106 0.000 2.599 92 F HA 0.340 4.866 4.527 -0.000 0.000 0.311 92 F C 0.357 176.147 175.800 -0.016 0.000 1.076 92 F CA -0.938 57.053 58.000 -0.014 0.000 0.937 92 F CB 1.996 41.017 39.000 0.034 0.000 1.282 92 F HN 0.274 nan 8.300 nan 0.000 0.460 93 T N -0.454 114.260 114.554 0.267 0.000 2.950 93 T HA 0.671 5.020 4.350 -0.000 0.000 0.288 93 T C -1.054 173.819 174.700 0.288 0.000 1.035 93 T CA -0.836 61.407 62.100 0.239 0.000 1.028 93 T CB 1.755 70.733 68.868 0.184 0.000 1.109 93 T HN 0.539 nan 8.240 nan 0.000 0.514 94 L N 2.446 123.830 121.223 0.268 0.000 2.313 94 L HA 0.589 4.928 4.340 -0.000 0.000 0.282 94 L C 0.753 177.742 176.870 0.199 0.000 1.092 94 L CA 0.164 55.108 54.840 0.172 0.000 0.831 94 L CB 0.001 41.953 42.059 -0.178 0.000 1.159 94 L HN 1.004 nan 8.230 nan 0.000 0.442 95 G N 2.238 111.181 108.800 0.238 0.000 2.442 95 G HA2 0.207 4.166 3.960 -0.000 0.000 0.249 95 G HA3 0.207 4.166 3.960 -0.000 0.000 0.249 95 G C 0.358 175.387 174.900 0.216 0.000 1.263 95 G CA 0.196 45.419 45.100 0.205 0.000 0.846 95 G HN 1.058 nan 8.290 nan 0.000 0.555 96 N N 0.539 119.339 118.700 0.167 0.000 2.727 96 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 96 N C 1.409 177.040 175.510 0.201 0.000 1.040 96 N CA 0.820 53.950 53.050 0.134 0.000 0.712 96 N CB -1.484 37.054 38.487 0.085 0.000 0.912 96 N HN 0.718 nan 8.380 nan 0.000 0.545 97 I N -0.527 120.174 120.570 0.218 0.000 2.493 97 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 97 I C 2.476 178.719 176.117 0.210 0.000 1.160 97 I CA 2.074 63.545 61.300 0.285 0.000 1.445 97 I CB -0.390 37.729 38.000 0.197 0.000 1.086 97 I HN 0.698 nan 8.210 nan 0.000 0.433 98 K N 0.365 120.825 120.400 0.100 0.000 2.211 98 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 98 K C 1.942 178.527 176.600 -0.026 0.000 1.050 98 K CA 1.544 57.858 56.287 0.046 0.000 0.945 98 K CB -1.355 31.162 32.500 0.028 0.000 0.732 98 K HN 0.674 nan 8.250 nan 0.000 0.451 99 S N -0.888 114.723 115.700 -0.149 0.000 2.561 99 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 99 S C 0.321 174.642 174.600 -0.466 0.000 0.977 99 S CA -0.182 57.815 58.200 -0.338 0.000 0.926 99 S CB -0.581 62.334 63.200 -0.474 0.000 0.769 99 S HN 0.543 nan 8.310 nan 0.000 0.533 100 Y N 3.457 123.779 120.300 0.037 0.000 2.434 100 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 100 Y C -2.444 173.485 175.900 0.049 0.000 0.965 100 Y CA -2.816 55.310 58.100 0.044 0.000 1.205 100 Y CB 0.779 39.263 38.460 0.040 0.000 1.121 100 Y HN 0.124 nan 8.280 nan 0.000 0.507 101 P HA 0.132 nan 4.420 nan 0.000 0.271 101 P C 0.889 178.261 177.300 0.120 0.000 1.226 101 P CA 0.806 63.969 63.100 0.104 0.000 0.765 101 P CB 1.414 33.158 31.700 0.073 0.000 0.835 102 G N 2.347 111.211 108.800 0.106 0.000 2.299 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 102 G C -0.185 174.790 174.900 0.127 0.000 1.027 102 G CA -0.063 45.101 45.100 0.107 0.000 0.619 102 G HN 0.590 nan 8.290 nan 0.000 0.513 103 L N 3.278 124.592 121.223 0.152 0.000 2.407 103 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 103 L C 1.813 178.777 176.870 0.157 0.000 1.110 103 L CA 1.399 56.340 54.840 0.168 0.000 0.863 103 L CB 0.910 43.080 42.059 0.184 0.000 1.207 103 L HN 0.406 nan 8.230 nan 0.000 0.454 104 T N -0.514 114.125 114.554 0.142 0.000 3.014 104 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 104 T C 0.697 175.475 174.700 0.129 0.000 1.060 104 T CA 0.406 62.578 62.100 0.120 0.000 1.040 104 T CB 0.051 68.974 68.868 0.093 0.000 0.971 104 T HN 0.497 nan 8.240 nan 0.000 0.497 105 S N -0.433 115.361 115.700 0.157 0.000 2.550 105 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 105 S C -2.411 172.337 174.600 0.247 0.000 1.145 105 S CA -0.791 57.508 58.200 0.164 0.000 0.852 105 S CB 1.907 65.173 63.200 0.111 0.000 1.119 105 S HN 0.391 nan 8.310 nan 0.000 0.465 106 Y N 2.501 122.842 120.300 0.069 0.000 2.333 106 Y HA 0.625 5.175 4.550 -0.000 0.000 0.319 106 Y C -2.042 173.881 175.900 0.038 0.000 1.200 106 Y CA -0.701 57.434 58.100 0.059 0.000 1.084 106 Y CB 1.311 39.806 38.460 0.058 0.000 1.268 106 Y HN 0.771 nan 8.280 nan 0.000 0.422 107 L N 6.603 127.705 121.223 -0.203 0.000 2.410 107 L HA 0.873 5.213 4.340 -0.000 0.000 0.270 107 L C -1.809 174.901 176.870 -0.266 0.000 0.983 107 L CA -0.791 53.980 54.840 -0.114 0.000 0.822 107 L CB 2.008 44.048 42.059 -0.031 0.000 1.285 107 L HN 0.391 nan 8.230 nan 0.000 0.409 108 V N 5.096 124.887 119.914 -0.206 0.000 2.555 108 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 108 V C -0.431 175.528 176.094 -0.224 0.000 1.038 108 V CA -0.690 61.388 62.300 -0.369 0.000 0.887 108 V CB 1.858 33.450 31.823 -0.385 0.000 0.991 108 V HN 0.778 nan 8.190 nan 0.000 0.434 109 R N 3.045 123.393 120.500 -0.252 0.000 2.510 109 R HA 0.550 4.890 4.340 -0.000 0.000 0.294 109 R C -1.672 174.469 176.300 -0.265 0.000 1.056 109 R CA -0.491 55.478 56.100 -0.218 0.000 0.918 109 R CB 2.029 32.266 30.300 -0.105 0.000 1.187 109 R HN 0.556 nan 8.270 nan 0.000 0.437 110 V N 5.970 125.652 119.914 -0.387 0.000 2.421 110 V HA -0.000 4.120 4.120 -0.000 0.000 0.271 110 V C 1.406 177.321 176.094 -0.299 0.000 1.031 110 V CA 0.077 62.125 62.300 -0.419 0.000 1.032 110 V CB 1.022 32.421 31.823 -0.707 0.000 1.009 110 V HN 0.682 nan 8.190 nan 0.000 0.477 111 V N 3.980 123.758 119.914 -0.227 0.000 2.273 111 V HA 0.003 4.123 4.120 -0.000 0.000 0.242 111 V C 0.958 176.930 176.094 -0.203 0.000 1.035 111 V CA 1.697 63.867 62.300 -0.216 0.000 1.013 111 V CB 0.054 31.709 31.823 -0.280 0.000 0.652 111 V HN 0.969 nan 8.190 nan 0.000 0.452 112 S N -1.727 113.861 115.700 -0.187 0.000 2.533 112 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 112 S C -0.763 173.769 174.600 -0.113 0.000 1.143 112 S CA -0.276 57.848 58.200 -0.127 0.000 0.891 112 S CB 2.426 65.564 63.200 -0.104 0.000 1.105 112 S HN 0.327 nan 8.310 nan 0.000 0.468 113 T N 0.706 115.167 114.554 -0.155 0.000 2.886 113 T HA 0.492 4.841 4.350 -0.000 0.000 0.330 113 T C -0.874 173.600 174.700 -0.377 0.000 1.488 113 T CA -0.435 61.509 62.100 -0.260 0.000 1.054 113 T CB 1.225 69.934 68.868 -0.265 0.000 1.348 113 T HN 0.852 nan 8.240 nan 0.000 0.489 114 N N 1.969 120.445 118.700 -0.374 0.000 2.203 114 N HA 0.139 4.879 4.740 -0.000 0.000 0.207 114 N C 0.626 176.201 175.510 0.107 0.000 1.130 114 N CA 0.045 53.006 53.050 -0.149 0.000 0.861 114 N CB -0.584 37.797 38.487 -0.175 0.000 1.005 114 N HN 0.796 nan 8.380 nan 0.000 0.507 115 Y N -0.478 119.952 120.300 0.217 0.000 3.035 115 Y HA -0.388 4.162 4.550 -0.000 0.000 0.474 115 Y C 1.060 177.039 175.900 0.132 0.000 1.222 115 Y CA 1.821 60.101 58.100 0.300 0.000 2.575 115 Y CB -1.942 36.625 38.460 0.177 0.000 0.874 115 Y HN 0.310 nan 8.280 nan 0.000 0.516 116 N N -0.338 118.471 118.700 0.182 0.000 2.356 116 N HA 0.066 4.805 4.740 -0.000 0.000 0.178 116 N C 1.305 176.830 175.510 0.025 0.000 1.075 116 N CA 0.858 53.933 53.050 0.042 0.000 0.889 116 N CB 0.115 38.631 38.487 0.048 0.000 0.999 116 N HN 0.574 nan 8.380 nan 0.000 0.464 117 Q N -0.808 119.051 119.800 0.097 0.000 2.589 117 Q HA 0.133 4.473 4.340 -0.000 0.000 0.216 117 Q C -0.353 175.873 176.000 0.376 0.000 0.774 117 Q CA 0.288 56.196 55.803 0.176 0.000 0.909 117 Q CB 0.668 29.529 28.738 0.206 0.000 1.283 117 Q HN 0.451 nan 8.270 nan 0.000 0.597 118 H N -1.651 117.638 119.070 0.365 0.000 2.977 118 H HA 0.870 5.426 4.556 -0.000 0.000 0.350 118 H C -1.498 173.897 175.328 0.110 0.000 1.238 118 H CA -1.059 55.170 56.048 0.302 0.000 1.124 118 H CB 1.895 31.747 29.762 0.151 0.000 1.866 118 H HN 0.169 nan 8.280 nan 0.000 0.550 119 A N 1.367 124.216 122.820 0.048 0.000 2.604 119 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 119 A C -1.430 176.089 177.584 -0.108 0.000 1.067 119 A CA -0.875 51.073 52.037 -0.149 0.000 0.683 119 A CB 1.634 20.313 19.000 -0.535 0.000 1.281 119 A HN 0.674 nan 8.150 nan 0.000 0.407 120 M N 2.082 121.610 119.600 -0.119 0.000 2.197 120 M HA 0.498 4.978 4.480 -0.000 0.000 0.301 120 M C -1.496 174.701 176.300 -0.171 0.000 0.987 120 M CA -0.580 54.648 55.300 -0.121 0.000 0.921 120 M CB 1.932 34.489 32.600 -0.073 0.000 1.569 120 M HN 0.471 nan 8.290 nan 0.000 0.431 121 V N 4.012 123.803 119.914 -0.205 0.000 2.540 121 V HA 0.482 4.601 4.120 -0.000 0.000 0.302 121 V C -0.973 175.056 176.094 -0.108 0.000 1.035 121 V CA -0.768 61.385 62.300 -0.247 0.000 0.873 121 V CB 1.947 33.544 31.823 -0.376 0.000 0.992 121 V HN 0.707 nan 8.190 nan 0.000 0.428 122 F N 5.035 124.806 119.950 -0.298 0.000 2.404 122 F HA 0.786 5.312 4.527 -0.000 0.000 0.339 122 F C -1.011 174.542 175.800 -0.412 0.000 1.105 122 F CA -0.607 57.315 58.000 -0.131 0.000 1.087 122 F CB 1.006 39.989 39.000 -0.027 0.000 1.143 122 F HN 0.359 nan 8.300 nan 0.000 0.491 123 F N 4.852 124.282 119.950 -0.866 0.000 2.540 123 F HA 0.501 5.028 4.527 -0.000 0.000 0.317 123 F C -0.485 174.752 175.800 -0.937 0.000 1.104 123 F CA -0.890 56.673 58.000 -0.728 0.000 0.913 123 F CB 2.093 40.817 39.000 -0.461 0.000 1.170 123 F HN 0.338 nan 8.300 nan 0.000 0.450 124 K N 2.185 122.312 120.400 -0.455 0.000 2.482 124 K HA 0.897 5.216 4.320 -0.000 0.000 0.251 124 K C -1.863 174.612 176.600 -0.207 0.000 0.936 124 K CA -0.688 55.469 56.287 -0.217 0.000 0.791 124 K CB 2.045 34.550 32.500 0.009 0.000 1.213 124 K HN 0.783 nan 8.250 nan 0.000 0.428 125 A N 2.888 125.678 122.820 -0.051 0.000 2.488 125 A HA 0.467 4.787 4.320 -0.000 0.000 0.295 125 A C -1.514 176.166 177.584 0.161 0.000 1.045 125 A CA -0.664 51.398 52.037 0.041 0.000 0.703 125 A CB 1.663 20.701 19.000 0.063 0.000 1.271 125 A HN 0.351 nan 8.150 nan 0.000 0.400 126 V N 2.087 122.091 119.914 0.150 0.000 2.348 126 V HA 0.600 4.720 4.120 -0.000 0.000 0.270 126 V C 0.444 176.645 176.094 0.179 0.000 1.037 126 V CA -0.148 62.234 62.300 0.136 0.000 0.872 126 V CB 1.035 32.908 31.823 0.084 0.000 1.002 126 V HN 0.876 nan 8.190 nan 0.000 0.464 127 S N 4.623 120.466 115.700 0.238 0.000 2.552 127 S HA 0.413 4.882 4.470 -0.000 0.000 0.314 127 S C 0.080 174.799 174.600 0.198 0.000 1.099 127 S CA -0.502 57.840 58.200 0.236 0.000 1.070 127 S CB 0.782 64.151 63.200 0.282 0.000 0.998 127 S HN 0.849 nan 8.310 nan 0.000 0.474 128 Q N 3.203 123.083 119.800 0.134 0.000 2.468 128 Q HA -0.253 4.087 4.340 -0.000 0.000 0.289 128 Q C -0.051 175.986 176.000 0.063 0.000 1.299 128 Q CA 0.801 56.661 55.803 0.096 0.000 0.838 128 Q CB -2.370 26.431 28.738 0.105 0.000 1.195 128 Q HN 1.019 nan 8.270 nan 0.000 0.456 129 N N -1.040 117.692 118.700 0.054 0.000 2.708 129 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 129 N C -0.576 174.922 175.510 -0.020 0.000 1.123 129 N CA 1.367 54.430 53.050 0.022 0.000 0.739 129 N CB -0.432 38.066 38.487 0.017 0.000 1.113 129 N HN 0.406 nan 8.380 nan 0.000 0.561 130 R N 0.906 121.377 120.500 -0.048 0.000 2.360 130 R HA 0.250 4.590 4.340 -0.000 0.000 0.318 130 R C -0.547 175.574 176.300 -0.300 0.000 0.950 130 R CA -0.548 55.426 56.100 -0.209 0.000 0.837 130 R CB 1.194 31.311 30.300 -0.306 0.000 1.165 130 R HN 0.194 nan 8.270 nan 0.000 0.458 131 E N 3.721 123.779 120.200 -0.237 0.000 2.003 131 E HA 0.063 4.412 4.350 -0.000 0.000 0.279 131 E C -1.023 175.485 176.600 -0.153 0.000 1.132 131 E CA -0.173 56.156 56.400 -0.119 0.000 0.888 131 E CB 0.391 30.067 29.700 -0.039 0.000 1.056 131 E HN 0.398 nan 8.360 nan 0.000 0.399 132 Y N 3.909 124.244 120.300 0.058 0.000 2.320 132 Y HA 0.399 4.949 4.550 -0.000 0.000 0.324 132 Y C -0.045 175.908 175.900 0.088 0.000 1.190 132 Y CA -0.728 57.393 58.100 0.036 0.000 1.215 132 Y CB 0.917 39.357 38.460 -0.033 0.000 1.221 132 Y HN 0.413 nan 8.280 nan 0.000 0.486 133 F N -0.040 119.934 119.950 0.040 0.000 2.619 133 F HA 0.949 5.476 4.527 -0.000 0.000 0.308 133 F C -1.427 174.295 175.800 -0.129 0.000 1.097 133 F CA -1.343 56.575 58.000 -0.136 0.000 0.953 133 F CB 1.051 39.983 39.000 -0.113 0.000 1.287 133 F HN 0.558 nan 8.300 nan 0.000 0.446 134 A N 3.050 125.715 122.820 -0.259 0.000 2.594 134 A HA 0.904 5.223 4.320 -0.000 0.000 0.291 134 A C -1.726 175.869 177.584 0.018 0.000 1.105 134 A CA -0.948 50.962 52.037 -0.212 0.000 0.694 134 A CB 1.641 20.527 19.000 -0.190 0.000 1.291 134 A HN 0.871 nan 8.150 nan 0.000 0.410 135 I N 0.403 121.058 120.570 0.141 0.000 2.533 135 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 135 I C -0.251 176.080 176.117 0.358 0.000 1.056 135 I CA -0.475 61.028 61.300 0.337 0.000 1.057 135 I CB 2.378 40.632 38.000 0.422 0.000 1.240 135 I HN 0.534 nan 8.210 nan 0.000 0.423 136 T N 6.539 121.242 114.554 0.248 0.000 2.807 136 T HA 0.468 4.818 4.350 -0.000 0.000 0.279 136 T C -0.776 173.779 174.700 -0.242 0.000 0.993 136 T CA -0.487 61.598 62.100 -0.026 0.000 0.970 136 T CB 1.102 69.881 68.868 -0.149 0.000 0.950 136 T HN 0.469 nan 8.240 nan 0.000 0.441 137 L N 6.568 127.475 121.223 -0.527 0.000 2.302 137 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 137 L C -0.941 175.820 176.870 -0.181 0.000 1.090 137 L CA -0.739 53.769 54.840 -0.554 0.000 0.866 137 L CB -0.177 41.200 42.059 -1.137 0.000 1.244 137 L HN 0.666 nan 8.230 nan 0.000 0.435 138 Y N 2.625 122.839 120.300 -0.143 0.000 2.346 138 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 138 Y C 0.919 176.905 175.900 0.144 0.000 1.178 138 Y CA -1.039 57.021 58.100 -0.067 0.000 1.331 138 Y CB 1.575 39.778 38.460 -0.428 0.000 1.253 138 Y HN 0.504 nan 8.280 nan 0.000 0.529 139 G N 2.428 111.530 108.800 0.504 0.000 2.566 139 G HA2 0.441 4.401 3.960 -0.000 0.000 0.311 139 G HA3 0.441 4.401 3.960 -0.000 0.000 0.311 139 G C 0.295 175.506 174.900 0.518 0.000 1.322 139 G CA -0.787 44.600 45.100 0.479 0.000 0.969 139 G HN 0.595 nan 8.290 nan 0.000 0.490 140 R N 0.122 120.834 120.500 0.353 0.000 2.115 140 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 140 R C 1.781 178.206 176.300 0.209 0.000 1.100 140 R CA 1.696 57.821 56.100 0.041 0.000 0.980 140 R CB -0.047 30.186 30.300 -0.111 0.000 0.875 140 R HN 0.672 nan 8.270 nan 0.000 0.445 141 T N -3.259 111.427 114.554 0.220 0.000 2.938 141 T HA 0.303 4.652 4.350 -0.000 0.000 0.285 141 T C 0.620 175.316 174.700 -0.007 0.000 1.028 141 T CA -0.875 61.300 62.100 0.126 0.000 1.005 141 T CB 1.577 70.465 68.868 0.035 0.000 1.157 141 T HN -0.029 nan 8.240 nan 0.000 0.550 142 K N 0.226 120.432 120.400 -0.324 0.000 2.288 142 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 142 K C 1.116 177.647 176.600 -0.115 0.000 1.048 142 K CA 1.127 57.194 56.287 -0.366 0.000 0.956 142 K CB -0.135 32.095 32.500 -0.450 0.000 0.746 142 K HN 0.845 nan 8.250 nan 0.000 0.461 143 E N 1.282 121.447 120.200 -0.058 0.000 2.207 143 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 143 E C -0.848 175.770 176.600 0.031 0.000 0.927 143 E CA -0.614 55.779 56.400 -0.011 0.000 0.799 143 E CB 1.481 31.168 29.700 -0.022 0.000 1.172 143 E HN 0.092 nan 8.360 nan 0.000 0.404 144 L N 0.583 121.828 121.223 0.038 0.000 2.359 144 L HA 0.657 4.997 4.340 -0.000 0.000 0.256 144 L C 0.749 177.632 176.870 0.022 0.000 1.026 144 L CA -1.093 53.776 54.840 0.049 0.000 0.828 144 L CB 2.968 45.069 42.059 0.070 0.000 1.406 144 L HN 0.885 nan 8.230 nan 0.000 0.413 145 T N -2.455 112.109 114.554 0.017 0.000 2.802 145 T HA 0.089 4.439 4.350 -0.000 0.000 0.305 145 T C 1.023 175.720 174.700 -0.005 0.000 1.053 145 T CA -0.386 61.715 62.100 0.003 0.000 1.058 145 T CB 1.104 69.974 68.868 0.004 0.000 0.988 145 T HN 0.556 nan 8.240 nan 0.000 0.539 146 S N 0.997 116.689 115.700 -0.013 0.000 2.382 146 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 146 S C 2.664 177.265 174.600 0.002 0.000 1.027 146 S CA 1.335 59.524 58.200 -0.019 0.000 0.991 146 S CB -0.947 62.239 63.200 -0.024 0.000 0.823 146 S HN 0.932 nan 8.310 nan 0.000 0.469 147 E N 1.540 121.742 120.200 0.003 0.000 2.058 147 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 147 E C 1.923 178.529 176.600 0.011 0.000 0.997 147 E CA 1.451 57.855 56.400 0.008 0.000 0.801 147 E CB -1.050 28.651 29.700 0.000 0.000 0.746 147 E HN 0.567 nan 8.360 nan 0.000 0.450 148 L N -0.321 120.893 121.223 -0.016 0.000 2.109 148 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 148 L C 2.878 179.804 176.870 0.093 0.000 1.086 148 L CA 1.823 56.642 54.840 -0.036 0.000 0.760 148 L CB -0.166 41.800 42.059 -0.155 0.000 0.910 148 L HN 0.370 nan 8.230 nan 0.000 0.437 149 K N 0.234 120.705 120.400 0.118 0.000 2.025 149 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 149 K C 1.958 178.737 176.600 0.298 0.000 1.049 149 K CA 1.289 57.727 56.287 0.251 0.000 0.933 149 K CB 0.040 32.579 32.500 0.065 0.000 0.714 149 K HN 0.140 nan 8.250 nan 0.000 0.438 150 E N 0.758 121.049 120.200 0.152 0.000 2.204 150 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 150 E C 1.773 178.464 176.600 0.152 0.000 0.989 150 E CA 0.613 57.093 56.400 0.134 0.000 0.824 150 E CB -0.280 29.460 29.700 0.067 0.000 0.756 150 E HN 0.447 nan 8.360 nan 0.000 0.477 151 N N 0.271 119.061 118.700 0.150 0.000 2.216 151 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 151 N C 1.789 177.433 175.510 0.224 0.000 1.017 151 N CA 0.502 53.637 53.050 0.142 0.000 0.861 151 N CB -0.142 38.396 38.487 0.084 0.000 0.986 151 N HN 0.126 nan 8.380 nan 0.000 0.428 152 F N 1.529 121.561 119.950 0.136 0.000 2.146 152 F HA -0.023 4.503 4.527 -0.000 0.000 0.298 152 F C 2.201 178.126 175.800 0.208 0.000 1.096 152 F CA 0.980 59.086 58.000 0.176 0.000 1.275 152 F CB -0.117 38.978 39.000 0.159 0.000 1.008 152 F HN -0.049 nan 8.300 nan 0.000 0.480 153 I N 0.180 120.854 120.570 0.172 0.000 2.226 153 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 153 I C 2.644 178.763 176.117 0.003 0.000 1.100 153 I CA 1.387 62.721 61.300 0.058 0.000 1.374 153 I CB -0.541 37.578 38.000 0.199 0.000 1.057 153 I HN 0.112 nan 8.210 nan 0.000 0.413 154 R N 0.481 121.022 120.500 0.069 0.000 2.081 154 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 154 R C 2.413 178.750 176.300 0.062 0.000 1.131 154 R CA 1.750 57.888 56.100 0.062 0.000 0.960 154 R CB -0.319 30.032 30.300 0.086 0.000 0.856 154 R HN 0.237 nan 8.270 nan 0.000 0.436 155 F N 1.056 120.966 119.950 -0.068 0.000 2.146 155 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 155 F C 2.188 177.918 175.800 -0.117 0.000 1.096 155 F CA 1.581 59.535 58.000 -0.077 0.000 1.275 155 F CB -0.332 38.640 39.000 -0.048 0.000 1.008 155 F HN -0.047 nan 8.300 nan 0.000 0.480 156 S N 0.369 115.911 115.700 -0.264 0.000 2.359 156 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 156 S C 1.921 176.385 174.600 -0.227 0.000 1.035 156 S CA 1.699 59.696 58.200 -0.339 0.000 1.018 156 S CB -0.389 62.553 63.200 -0.431 0.000 0.876 156 S HN 0.220 nan 8.310 nan 0.000 0.448 157 K N 1.742 122.049 120.400 -0.154 0.000 2.103 157 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 157 K C 2.428 178.953 176.600 -0.125 0.000 1.048 157 K CA 1.429 57.657 56.287 -0.098 0.000 0.930 157 K CB -0.489 31.980 32.500 -0.051 0.000 0.716 157 K HN 0.498 nan 8.250 nan 0.000 0.444 158 S N -0.035 115.559 115.700 -0.176 0.000 2.507 158 S HA -0.054 4.415 4.470 -0.000 0.000 0.235 158 S C 1.323 175.771 174.600 -0.253 0.000 0.988 158 S CA 0.702 58.789 58.200 -0.188 0.000 0.944 158 S CB -0.277 62.825 63.200 -0.163 0.000 0.762 158 S HN 0.241 nan 8.310 nan 0.000 0.526 159 L N 0.756 121.802 121.223 -0.295 0.000 2.700 159 L HA 0.418 4.758 4.340 -0.000 0.000 0.234 159 L C 1.557 178.372 176.870 -0.093 0.000 1.156 159 L CA 0.175 54.869 54.840 -0.243 0.000 0.946 159 L CB -0.479 41.435 42.059 -0.241 0.000 1.216 159 L HN 0.533 nan 8.230 nan 0.000 0.493 160 G N 0.828 109.580 108.800 -0.080 0.000 2.132 160 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.234 160 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.234 160 G C 0.001 174.891 174.900 -0.017 0.000 0.989 160 G CA -0.306 44.770 45.100 -0.040 0.000 0.676 160 G HN 0.239 nan 8.290 nan 0.000 0.522 161 L N 2.190 123.402 121.223 -0.019 0.000 2.264 161 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 161 L C -1.170 175.690 176.870 -0.016 0.000 1.044 161 L CA -2.146 52.669 54.840 -0.041 0.000 0.807 161 L CB 1.340 43.371 42.059 -0.047 0.000 1.192 161 L HN 0.003 nan 8.230 nan 0.000 0.425 162 P HA 0.161 nan 4.420 nan 0.000 0.279 162 P C 0.559 177.906 177.300 0.079 0.000 1.282 162 P CA -0.192 62.940 63.100 0.053 0.000 0.788 162 P CB 0.675 32.425 31.700 0.083 0.000 1.139 163 E N 0.908 121.149 120.200 0.068 0.000 2.085 163 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 163 E C 1.463 178.110 176.600 0.078 0.000 0.994 163 E CA 1.956 58.401 56.400 0.074 0.000 0.801 163 E CB -1.569 28.169 29.700 0.065 0.000 0.743 163 E HN 0.718 nan 8.360 nan 0.000 0.453 164 N N -0.228 118.509 118.700 0.062 0.000 2.550 164 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 164 N C 1.039 176.496 175.510 -0.089 0.000 1.110 164 N CA 1.123 54.172 53.050 -0.002 0.000 0.912 164 N CB -0.398 38.071 38.487 -0.030 0.000 0.968 164 N HN 0.601 nan 8.380 nan 0.000 0.448 165 H N -0.106 118.956 119.070 -0.013 0.000 2.526 165 H HA 0.339 4.894 4.556 -0.000 0.000 0.274 165 H C -0.017 175.279 175.328 -0.052 0.000 0.999 165 H CA -0.066 55.957 56.048 -0.043 0.000 1.157 165 H CB 0.901 30.622 29.762 -0.067 0.000 1.407 165 H HN 0.201 nan 8.280 nan 0.000 0.568 166 I N 1.558 122.161 120.570 0.056 0.000 2.362 166 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 166 I C -0.388 175.752 176.117 0.037 0.000 0.994 166 I CA -0.552 60.762 61.300 0.023 0.000 1.158 166 I CB 2.254 40.278 38.000 0.041 0.000 1.315 166 I HN -0.271 nan 8.210 nan 0.000 0.451 167 V N 6.398 126.280 119.914 -0.053 0.000 2.914 167 V HA 0.468 4.588 4.120 -0.000 0.000 0.314 167 V C -1.000 174.944 176.094 -0.249 0.000 1.084 167 V CA -0.621 61.666 62.300 -0.022 0.000 0.963 167 V CB 2.451 34.276 31.823 0.004 0.000 1.025 167 V HN 0.393 nan 8.190 nan 0.000 0.432 168 F N 3.469 123.469 119.950 0.083 0.000 2.434 168 F HA 0.485 5.012 4.527 -0.000 0.000 0.367 168 F C -2.200 173.622 175.800 0.036 0.000 1.093 168 F CA -2.204 55.827 58.000 0.052 0.000 1.085 168 F CB 1.283 40.313 39.000 0.050 0.000 1.322 168 F HN 0.289 nan 8.300 nan 0.000 0.452 169 P HA 0.002 nan 4.420 nan 0.000 0.262 169 P C -0.415 176.949 177.300 0.107 0.000 1.182 169 P CA -0.138 63.027 63.100 0.108 0.000 0.761 169 P CB 0.439 32.187 31.700 0.080 0.000 0.795 170 V N 2.422 122.393 119.914 0.095 0.000 2.572 170 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 170 V C -2.273 173.852 176.094 0.051 0.000 1.039 170 V CA -2.182 60.159 62.300 0.069 0.000 1.055 170 V CB -0.185 31.675 31.823 0.062 0.000 0.969 170 V HN 0.392 nan 8.190 nan 0.000 0.482 171 P HA 0.367 nan 4.420 nan 0.000 0.266 171 P C -0.242 177.054 177.300 -0.007 0.000 1.195 171 P CA 0.235 63.323 63.100 -0.020 0.000 0.768 171 P CB 0.360 32.025 31.700 -0.058 0.000 0.838 172 I N -1.701 118.861 120.570 -0.014 0.000 3.095 172 I HA 0.495 4.665 4.170 -0.000 0.000 0.310 172 I C -0.364 175.724 176.117 -0.048 0.000 1.196 172 I CA -0.881 60.408 61.300 -0.018 0.000 0.985 172 I CB 2.454 40.465 38.000 0.019 0.000 1.250 172 I HN -0.042 nan 8.210 nan 0.000 0.446 173 D N 0.084 120.439 120.400 -0.076 0.000 2.392 173 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 173 D C 0.196 176.433 176.300 -0.105 0.000 1.046 173 D CA 0.658 54.612 54.000 -0.076 0.000 0.865 173 D CB 0.244 41.001 40.800 -0.073 0.000 0.969 173 D HN 0.391 nan 8.370 nan 0.000 0.509 174 Q N 0.252 119.924 119.800 -0.214 0.000 2.262 174 Q HA 0.068 4.408 4.340 -0.000 0.000 0.272 174 Q C 0.851 176.746 176.000 -0.175 0.000 1.076 174 Q CA 0.073 55.668 55.803 -0.347 0.000 0.905 174 Q CB 1.051 29.215 28.738 -0.957 0.000 1.182 174 Q HN 0.252 nan 8.270 nan 0.000 0.390 175 c N 1.022 119.576 118.600 -0.075 0.000 5.812 175 c HA -0.271 4.299 4.570 -0.000 0.000 0.320 175 c C 1.743 175.880 174.090 0.079 0.000 2.365 175 c CA 1.187 57.531 56.329 0.025 0.000 2.127 175 c CB -1.857 40.672 42.510 0.031 0.000 3.138 175 c HN 0.953 nan 8.230 nan 0.000 0.317 176 I N -1.066 119.562 120.570 0.096 0.000 3.564 176 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 176 I C 0.462 176.707 176.117 0.213 0.000 1.289 176 I CA 0.786 62.191 61.300 0.174 0.000 1.325 176 I CB -0.295 37.867 38.000 0.270 0.000 1.039 176 I HN 0.279 nan 8.210 nan 0.000 0.474 177 D N 0.000 120.483 120.400 0.138 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.073 54.000 0.122 0.000 0.868 177 D CB 0.000 40.843 40.800 0.071 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683