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 2v9x_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 R N 2.997 123.507 120.500 0.018 0.000 2.490 2 R HA 0.577 4.917 4.340 -0.000 0.000 0.278 2 R C -0.545 175.768 176.300 0.021 0.000 1.069 2 R CA -0.556 55.559 56.100 0.026 0.000 1.080 2 R CB 0.552 30.862 30.300 0.017 0.000 1.030 2 R HN 0.755 nan 8.270 nan 0.000 0.491 3 L N 3.275 124.502 121.223 0.007 0.000 2.499 3 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 3 L C 0.986 177.874 176.870 0.030 0.000 1.195 3 L CA -0.357 54.471 54.840 -0.021 0.000 0.882 3 L CB 0.010 41.983 42.059 -0.144 0.000 1.133 3 L HN 0.723 nan 8.230 nan 0.000 0.483 4 C N 0.616 119.939 119.300 0.037 0.000 2.470 4 C HA 0.219 4.679 4.460 -0.000 0.000 0.350 4 C C 1.704 176.726 174.990 0.053 0.000 1.341 4 C CA -0.369 58.676 59.018 0.045 0.000 2.440 4 C CB 0.760 28.526 27.740 0.044 0.000 2.295 4 C HN 0.927 nan 8.230 nan 0.000 0.645 5 D N 1.079 121.511 120.400 0.054 0.000 2.104 5 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 5 D C 1.994 178.329 176.300 0.058 0.000 0.994 5 D CA 2.131 56.165 54.000 0.058 0.000 0.830 5 D CB -0.629 40.200 40.800 0.050 0.000 0.959 5 D HN 0.862 nan 8.370 nan 0.000 0.452 6 R N 0.804 121.338 120.500 0.057 0.000 2.096 6 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 6 R C 1.216 177.568 176.300 0.087 0.000 1.127 6 R CA 1.710 57.846 56.100 0.061 0.000 0.968 6 R CB -0.332 29.999 30.300 0.052 0.000 0.861 6 R HN 0.011 nan 8.270 nan 0.000 0.440 7 D N 0.733 121.193 120.400 0.101 0.000 2.183 7 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 7 D C 2.032 178.441 176.300 0.183 0.000 0.969 7 D CA 1.004 55.110 54.000 0.176 0.000 0.842 7 D CB -0.052 40.852 40.800 0.173 0.000 0.957 7 D HN 0.336 nan 8.370 nan 0.000 0.484 8 I N 1.523 122.122 120.570 0.048 0.000 2.208 8 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 8 I C 2.231 178.378 176.117 0.050 0.000 1.097 8 I CA 1.245 62.531 61.300 -0.023 0.000 1.363 8 I CB -0.226 37.783 38.000 0.014 0.000 1.051 8 I HN 0.013 nan 8.210 nan 0.000 0.413 9 E N 1.090 121.334 120.200 0.074 0.000 2.106 9 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 9 E C 2.372 179.022 176.600 0.082 0.000 0.984 9 E CA 1.210 57.648 56.400 0.065 0.000 0.806 9 E CB -0.230 29.501 29.700 0.052 0.000 0.750 9 E HN 0.529 nan 8.360 nan 0.000 0.458 10 A N 1.585 124.475 122.820 0.116 0.000 1.859 10 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 10 A C 1.846 179.485 177.584 0.090 0.000 1.198 10 A CA 1.573 53.666 52.037 0.094 0.000 0.629 10 A CB -1.245 17.821 19.000 0.109 0.000 0.830 10 A HN 0.322 nan 8.150 nan 0.000 0.446 11 W N 0.047 121.306 121.300 -0.070 0.000 2.342 11 W HA -0.123 4.537 4.660 0.000 0.000 0.297 11 W C 2.173 178.632 176.519 -0.100 0.000 1.213 11 W CA 1.337 58.624 57.345 -0.095 0.000 1.251 11 W CB -0.682 28.689 29.460 -0.149 0.000 1.136 11 W HN 0.250 nan 8.180 nan 0.000 0.526 12 L N -0.441 120.857 121.223 0.125 0.000 2.017 12 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 12 L C 2.115 178.999 176.870 0.024 0.000 1.073 12 L CA 1.396 56.262 54.840 0.044 0.000 0.745 12 L CB -0.911 41.162 42.059 0.023 0.000 0.894 12 L HN -0.096 nan 8.230 nan 0.000 0.432 13 D N -0.186 120.226 120.400 0.021 0.000 2.144 13 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 13 D C 2.053 178.339 176.300 -0.024 0.000 0.984 13 D CA 1.094 55.093 54.000 -0.001 0.000 0.834 13 D CB 0.029 40.829 40.800 -0.001 0.000 0.955 13 D HN 0.247 nan 8.370 nan 0.000 0.465 14 E N -0.395 119.777 120.200 -0.047 0.000 2.031 14 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 14 E C 1.401 177.968 176.600 -0.056 0.000 0.994 14 E CA 1.779 58.128 56.400 -0.085 0.000 0.800 14 E CB -0.207 29.387 29.700 -0.176 0.000 0.752 14 E HN 0.325 nan 8.360 nan 0.000 0.447 15 G N -1.191 107.591 108.800 -0.030 0.000 2.175 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.182 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.182 15 G C 0.942 175.840 174.900 -0.004 0.000 1.003 15 G CA 0.347 45.439 45.100 -0.013 0.000 0.666 15 G HN 0.195 nan 8.290 nan 0.000 0.506 16 R N -0.988 119.514 120.500 0.003 0.000 2.075 16 R HA 0.317 4.657 4.340 -0.000 0.000 0.220 16 R C 1.274 177.618 176.300 0.074 0.000 1.118 16 R CA 0.667 56.785 56.100 0.031 0.000 0.986 16 R CB 0.010 30.322 30.300 0.021 0.000 0.884 16 R HN 0.382 nan 8.270 nan 0.000 0.439 17 L N 1.484 122.778 121.223 0.117 0.000 2.367 17 L HA 0.173 4.513 4.340 -0.000 0.000 0.275 17 L C -0.405 176.473 176.870 0.014 0.000 1.129 17 L CA 0.372 55.242 54.840 0.051 0.000 0.839 17 L CB 1.304 43.361 42.059 -0.002 0.000 1.133 17 L HN 0.086 nan 8.230 nan 0.000 0.453 18 S N 5.628 121.333 115.700 0.008 0.000 2.536 18 S HA 0.727 5.197 4.470 -0.000 0.000 0.271 18 S C -0.966 173.656 174.600 0.036 0.000 1.134 18 S CA -0.821 57.387 58.200 0.014 0.000 0.897 18 S CB 1.034 64.243 63.200 0.014 0.000 1.094 18 S HN 0.533 nan 8.310 nan 0.000 0.473 19 I N 3.150 123.743 120.570 0.039 0.000 2.447 19 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 19 I C -1.030 175.112 176.117 0.042 0.000 1.023 19 I CA -0.744 60.593 61.300 0.060 0.000 1.083 19 I CB 1.905 39.955 38.000 0.083 0.000 1.245 19 I HN 0.592 nan 8.210 nan 0.000 0.434 20 N N 7.659 126.381 118.700 0.037 0.000 2.448 20 N HA 0.409 5.149 4.740 -0.000 0.000 0.279 20 N C -2.712 172.812 175.510 0.023 0.000 1.025 20 N CA -1.379 51.685 53.050 0.024 0.000 0.898 20 N CB 2.231 40.725 38.487 0.012 0.000 1.303 20 N HN 0.247 nan 8.380 nan 0.000 0.495 21 P HA 0.122 nan 4.420 nan 0.000 0.271 21 P C -0.092 177.226 177.300 0.030 0.000 1.218 21 P CA -0.346 62.767 63.100 0.022 0.000 0.780 21 P CB 1.321 33.033 31.700 0.020 0.000 0.901 22 R N 3.844 124.360 120.500 0.027 0.000 2.421 22 R HA 0.191 4.531 4.340 -0.000 0.000 0.305 22 R C -1.761 174.559 176.300 0.033 0.000 1.039 22 R CA -1.212 54.906 56.100 0.031 0.000 1.003 22 R CB -0.340 29.975 30.300 0.024 0.000 0.959 22 R HN 0.386 nan 8.270 nan 0.000 0.427 23 P HA 0.204 nan 4.420 nan 0.000 0.275 23 P C -2.600 174.722 177.300 0.037 0.000 1.227 23 P CA -1.355 61.770 63.100 0.042 0.000 0.781 23 P CB 0.543 32.276 31.700 0.054 0.000 0.906 24 P HA 0.021 nan 4.420 nan 0.000 0.270 24 P C 1.299 178.619 177.300 0.033 0.000 1.223 24 P CA -0.227 62.891 63.100 0.030 0.000 0.785 24 P CB 0.408 32.123 31.700 0.026 0.000 0.923 25 V N 1.130 121.062 119.914 0.030 0.000 2.568 25 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 25 V C 1.948 178.061 176.094 0.032 0.000 1.072 25 V CA 1.928 64.247 62.300 0.032 0.000 1.084 25 V CB -1.106 30.733 31.823 0.028 0.000 0.676 25 V HN 0.580 nan 8.190 nan 0.000 0.469 26 E N -0.041 120.176 120.200 0.028 0.000 2.171 26 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 26 E C 2.243 178.861 176.600 0.031 0.000 0.997 26 E CA 0.971 57.387 56.400 0.027 0.000 0.810 26 E CB -0.178 29.536 29.700 0.024 0.000 0.738 26 E HN 0.437 nan 8.360 nan 0.000 0.467 27 R N -0.121 120.400 120.500 0.036 0.000 2.297 27 R HA 0.186 4.526 4.340 -0.000 0.000 0.197 27 R C 0.206 176.536 176.300 0.050 0.000 0.943 27 R CA 0.242 56.367 56.100 0.041 0.000 1.038 27 R CB 0.294 30.621 30.300 0.045 0.000 0.957 27 R HN 0.223 nan 8.270 nan 0.000 0.484 28 I N 1.981 122.581 120.570 0.050 0.000 2.371 28 I HA 0.234 4.404 4.170 -0.000 0.000 0.282 28 I C -0.954 175.193 176.117 0.050 0.000 1.031 28 I CA -0.499 60.836 61.300 0.059 0.000 1.180 28 I CB 0.934 38.972 38.000 0.063 0.000 1.336 28 I HN -0.066 nan 8.210 nan 0.000 0.467 29 N N 3.443 122.171 118.700 0.048 0.000 2.277 29 N HA 0.659 5.399 4.740 -0.000 0.000 0.286 29 N C 0.549 176.082 175.510 0.038 0.000 1.140 29 N CA -0.186 52.887 53.050 0.039 0.000 0.799 29 N CB 2.267 40.772 38.487 0.031 0.000 1.596 29 N HN 0.686 nan 8.380 nan 0.000 0.473 30 G N 1.209 110.029 108.800 0.033 0.000 3.729 30 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.327 30 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.327 30 G C 0.435 175.357 174.900 0.035 0.000 1.293 30 G CA 0.829 45.947 45.100 0.029 0.000 1.011 30 G HN 1.116 nan 8.290 nan 0.000 0.673 31 A N 0.021 122.863 122.820 0.036 0.000 2.592 31 A HA 0.706 5.026 4.320 -0.000 0.000 0.290 31 A C 0.475 178.092 177.584 0.054 0.000 0.998 31 A CA 1.521 53.585 52.037 0.045 0.000 0.983 31 A CB 0.170 19.187 19.000 0.029 0.000 1.240 31 A HN 2.085 nan 8.150 nan 0.000 0.535 32 T N -2.944 111.643 114.554 0.055 0.000 2.883 32 T HA 0.685 5.035 4.350 -0.000 0.000 0.301 32 T C -0.962 173.786 174.700 0.079 0.000 1.158 32 T CA -0.704 61.426 62.100 0.050 0.000 1.007 32 T CB 1.818 70.696 68.868 0.016 0.000 1.186 32 T HN 0.292 nan 8.240 nan 0.000 0.499 33 V N 1.644 121.612 119.914 0.090 0.000 2.495 33 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 33 V C -0.553 175.579 176.094 0.063 0.000 1.031 33 V CA -0.872 61.489 62.300 0.102 0.000 0.871 33 V CB 1.658 33.587 31.823 0.176 0.000 0.988 33 V HN 0.929 nan 8.190 nan 0.000 0.432 34 D N 2.921 123.354 120.400 0.055 0.000 2.350 34 D HA 0.411 5.051 4.640 -0.000 0.000 0.249 34 D C -0.004 176.326 176.300 0.050 0.000 1.119 34 D CA 0.238 54.265 54.000 0.046 0.000 0.886 34 D CB 1.878 42.703 40.800 0.040 0.000 1.195 34 D HN 0.506 nan 8.370 nan 0.000 0.437 35 V N 0.327 120.269 119.914 0.046 0.000 2.881 35 V HA 0.687 4.807 4.120 -0.000 0.000 0.316 35 V C 0.040 176.164 176.094 0.049 0.000 1.070 35 V CA -0.970 61.358 62.300 0.047 0.000 0.976 35 V CB 2.108 33.954 31.823 0.039 0.000 1.038 35 V HN 0.342 nan 8.190 nan 0.000 0.446 36 R N 1.219 121.746 120.500 0.045 0.000 2.828 36 R HA 0.697 5.037 4.340 -0.000 0.000 0.264 36 R C -1.152 175.178 176.300 0.049 0.000 1.022 36 R CA -0.979 55.150 56.100 0.049 0.000 1.021 36 R CB 1.764 32.089 30.300 0.041 0.000 1.163 36 R HN 0.723 nan 8.270 nan 0.000 0.494 37 L N 0.993 122.257 121.223 0.068 0.000 2.305 37 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 37 L C 0.310 177.192 176.870 0.020 0.000 1.085 37 L CA 0.458 55.343 54.840 0.075 0.000 0.813 37 L CB 1.211 43.368 42.059 0.164 0.000 1.157 37 L HN 0.734 nan 8.230 nan 0.000 0.436 38 G N 2.850 111.609 108.800 -0.068 0.000 2.508 38 G HA2 0.114 4.074 3.960 -0.000 0.000 0.278 38 G HA3 0.114 4.074 3.960 -0.000 0.000 0.278 38 G C 0.331 175.146 174.900 -0.143 0.000 1.389 38 G CA 0.149 45.184 45.100 -0.107 0.000 1.050 38 G HN 0.852 nan 8.290 nan 0.000 0.522 39 N N -1.343 117.277 118.700 -0.134 0.000 2.200 39 N HA 0.074 4.814 4.740 -0.000 0.000 0.224 39 N C -0.318 175.136 175.510 -0.093 0.000 1.179 39 N CA -0.145 52.898 53.050 -0.012 0.000 0.877 39 N CB 0.557 39.090 38.487 0.075 0.000 1.072 39 N HN 0.326 nan 8.380 nan 0.000 0.519 40 K N 0.608 120.767 120.400 -0.403 0.000 2.274 40 K HA 0.418 4.738 4.320 -0.000 0.000 0.262 40 K C -1.331 174.859 176.600 -0.683 0.000 0.961 40 K CA -0.412 55.681 56.287 -0.323 0.000 0.833 40 K CB 1.273 33.645 32.500 -0.214 0.000 1.102 40 K HN -0.079 nan 8.250 nan 0.000 0.436 41 F N 0.829 120.735 119.950 -0.074 0.000 2.588 41 F HA 0.558 5.085 4.527 0.000 0.000 0.314 41 F C 0.005 175.753 175.800 -0.087 0.000 1.069 41 F CA -0.987 56.920 58.000 -0.155 0.000 0.931 41 F CB 2.121 40.972 39.000 -0.247 0.000 1.260 41 F HN 0.168 nan 8.300 nan 0.000 0.465 42 R N 0.266 120.806 120.500 0.066 0.000 2.621 42 R HA 0.618 4.958 4.340 -0.000 0.000 0.284 42 R C -0.918 175.367 176.300 -0.025 0.000 0.998 42 R CA -0.799 55.297 56.100 -0.007 0.000 0.895 42 R CB 2.489 32.712 30.300 -0.129 0.000 1.195 42 R HN 0.829 nan 8.270 nan 0.000 0.450 43 T N -1.075 113.477 114.554 -0.004 0.000 2.938 43 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 43 T C -0.327 174.214 174.700 -0.264 0.000 1.028 43 T CA -0.631 61.471 62.100 0.003 0.000 1.005 43 T CB 0.890 69.888 68.868 0.217 0.000 1.157 43 T HN 0.196 nan 8.240 nan 0.000 0.550 44 F N 0.283 120.316 119.950 0.139 0.000 2.425 44 F HA 0.604 5.131 4.527 -0.000 0.000 0.331 44 F C 0.939 176.796 175.800 0.095 0.000 1.085 44 F CA -1.092 56.967 58.000 0.099 0.000 1.028 44 F CB 1.626 40.682 39.000 0.093 0.000 1.177 44 F HN 0.360 nan 8.300 nan 0.000 0.487 45 R N 0.987 121.629 120.500 0.235 0.000 2.320 45 R HA 0.319 4.659 4.340 -0.000 0.000 0.319 45 R C 0.981 177.344 176.300 0.106 0.000 0.969 45 R CA -0.423 55.784 56.100 0.179 0.000 0.857 45 R CB 1.212 31.575 30.300 0.106 0.000 1.160 45 R HN 0.952 nan 8.270 nan 0.000 0.491 46 G N 2.016 110.912 108.800 0.159 0.000 2.471 46 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 46 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 46 G C 1.082 176.019 174.900 0.061 0.000 1.125 46 G CA 0.352 45.514 45.100 0.103 0.000 0.775 46 G HN 0.781 nan 8.290 nan 0.000 0.548 47 H N 0.235 119.342 119.070 0.062 0.000 2.555 47 H HA 0.002 4.558 4.556 0.000 0.000 0.269 47 H C 1.842 177.194 175.328 0.040 0.000 0.988 47 H CA 1.492 57.568 56.048 0.046 0.000 1.178 47 H CB -0.478 29.308 29.762 0.039 0.000 1.373 47 H HN 0.377 nan 8.280 nan 0.000 0.588 48 T N -2.472 111.870 114.554 -0.354 0.000 3.044 48 T HA 0.559 4.909 4.350 -0.000 0.000 0.250 48 T C 0.801 175.442 174.700 -0.098 0.000 1.081 48 T CA 0.106 62.064 62.100 -0.236 0.000 1.040 48 T CB 0.251 68.932 68.868 -0.312 0.000 0.962 48 T HN 0.513 nan 8.240 nan 0.000 0.506 49 A N -0.273 122.508 122.820 -0.065 0.000 2.556 49 A HA 0.914 5.234 4.320 -0.000 0.000 0.294 49 A C 1.080 178.673 177.584 0.015 0.000 1.091 49 A CA -0.361 51.648 52.037 -0.047 0.000 0.704 49 A CB 0.856 19.797 19.000 -0.098 0.000 1.300 49 A HN 0.273 nan 8.150 nan 0.000 0.406 50 A N 0.291 123.144 122.820 0.055 0.000 1.903 50 A HA 0.556 4.876 4.320 -0.000 0.000 0.213 50 A C 0.507 178.251 177.584 0.266 0.000 1.185 50 A CA 1.780 53.928 52.037 0.185 0.000 0.628 50 A CB -0.392 18.808 19.000 0.334 0.000 0.830 50 A HN 1.852 nan 8.150 nan 0.000 0.446 51 F N -3.553 116.399 119.950 0.003 0.000 2.779 51 F HA 0.752 5.279 4.527 -0.000 0.000 0.316 51 F C -1.407 174.394 175.800 0.001 0.000 1.164 51 F CA -1.673 56.326 58.000 -0.002 0.000 0.924 51 F CB 0.909 39.908 39.000 -0.003 0.000 1.348 51 F HN -0.118 nan 8.300 nan 0.000 0.467 52 I N 1.476 122.074 120.570 0.046 0.000 2.498 52 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 52 I C -1.321 174.888 176.117 0.155 0.000 1.032 52 I CA -0.698 60.566 61.300 -0.061 0.000 1.073 52 I CB 1.748 39.740 38.000 -0.012 0.000 1.251 52 I HN 0.528 nan 8.210 nan 0.000 0.426 53 D N 6.349 126.803 120.400 0.089 0.000 2.339 53 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 53 D C 0.721 177.074 176.300 0.089 0.000 1.183 53 D CA 0.027 54.134 54.000 0.179 0.000 0.859 53 D CB 1.247 42.163 40.800 0.193 0.000 1.067 53 D HN 0.467 nan 8.370 nan 0.000 0.484 54 L N 2.266 123.540 121.223 0.085 0.000 2.554 54 L HA -0.009 4.331 4.340 -0.000 0.000 0.226 54 L C 1.040 177.936 176.870 0.045 0.000 1.137 54 L CA 0.144 55.016 54.840 0.053 0.000 0.863 54 L CB -0.355 41.731 42.059 0.045 0.000 0.985 54 L HN 0.294 nan 8.230 nan 0.000 0.451 55 S N 0.566 116.296 115.700 0.050 0.000 2.414 55 S HA 0.567 5.037 4.470 -0.000 0.000 0.290 55 S C 0.258 174.879 174.600 0.035 0.000 1.160 55 S CA -0.120 58.104 58.200 0.039 0.000 1.069 55 S CB 0.801 64.025 63.200 0.039 0.000 1.012 55 S HN 0.328 nan 8.310 nan 0.000 0.510 56 G N 2.793 111.610 108.800 0.029 0.000 2.338 56 G HA2 0.558 4.518 3.960 -0.000 0.000 0.295 56 G HA3 0.558 4.518 3.960 -0.000 0.000 0.295 56 G C -3.273 171.640 174.900 0.022 0.000 1.461 56 G CA -0.861 44.254 45.100 0.024 0.000 0.817 56 G HN 0.636 nan 8.290 nan 0.000 0.556 57 P HA 0.512 nan 4.420 nan 0.000 0.342 57 P C 0.677 177.988 177.300 0.018 0.000 1.231 57 P CA -0.516 62.596 63.100 0.020 0.000 0.801 57 P CB 1.175 32.884 31.700 0.016 0.000 1.419 58 K N -0.427 119.984 120.400 0.018 0.000 3.593 58 K HA -0.309 4.011 4.320 -0.000 0.000 0.193 58 K C 1.218 177.824 176.600 0.009 0.000 0.890 58 K CA 2.460 58.756 56.287 0.014 0.000 0.579 58 K CB -1.304 31.202 32.500 0.010 0.000 1.961 58 K HN 0.725 nan 8.250 nan 0.000 0.559 59 D N 0.705 121.110 120.400 0.008 0.000 2.264 59 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 59 D C 1.541 177.839 176.300 -0.003 0.000 0.966 59 D CA 1.805 55.806 54.000 0.001 0.000 0.864 59 D CB -0.019 40.782 40.800 0.002 0.000 0.933 59 D HN 0.669 nan 8.370 nan 0.000 0.499 60 E N 0.742 120.945 120.200 0.004 0.000 2.034 60 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 60 E C 2.338 178.945 176.600 0.012 0.000 0.963 60 E CA 0.312 56.714 56.400 0.003 0.000 0.831 60 E CB -0.708 29.001 29.700 0.014 0.000 0.801 60 E HN -0.015 nan 8.360 nan 0.000 0.463 61 V N 1.556 121.484 119.914 0.023 0.000 2.314 61 V HA -0.418 3.702 4.120 -0.000 0.000 0.256 61 V C 2.208 178.312 176.094 0.017 0.000 1.090 61 V CA 2.577 64.893 62.300 0.026 0.000 1.105 61 V CB -0.871 30.967 31.823 0.025 0.000 0.785 61 V HN 0.350 nan 8.190 nan 0.000 0.464 62 S N -0.997 114.708 115.700 0.008 0.000 2.400 62 S HA 0.285 4.755 4.470 -0.000 0.000 0.170 62 S C 1.960 176.556 174.600 -0.006 0.000 0.917 62 S CA 0.560 58.761 58.200 0.001 0.000 1.028 62 S CB -0.698 62.502 63.200 0.000 0.000 0.810 62 S HN 0.729 nan 8.310 nan 0.000 0.504 63 A N 1.322 124.135 122.820 -0.013 0.000 2.104 63 A HA -0.061 4.259 4.320 -0.000 0.000 0.223 63 A C 1.861 179.421 177.584 -0.039 0.000 1.164 63 A CA 2.089 54.110 52.037 -0.026 0.000 0.659 63 A CB -1.016 17.966 19.000 -0.029 0.000 0.808 63 A HN 0.552 nan 8.150 nan 0.000 0.465 64 A N -1.219 121.582 122.820 -0.032 0.000 2.265 64 A HA 0.431 4.751 4.320 -0.000 0.000 0.226 64 A C 1.927 179.513 177.584 0.004 0.000 1.937 64 A CA 0.571 52.587 52.037 -0.036 0.000 0.771 64 A CB -0.863 18.112 19.000 -0.043 0.000 1.421 64 A HN 0.409 nan 8.150 nan 0.000 0.570 65 L N 0.150 121.393 121.223 0.033 0.000 1.978 65 L HA -0.299 4.041 4.340 -0.000 0.000 0.218 65 L C 2.417 179.311 176.870 0.039 0.000 1.075 65 L CA 2.483 57.368 54.840 0.075 0.000 0.767 65 L CB -0.401 41.704 42.059 0.077 0.000 0.890 65 L HN 0.666 nan 8.230 nan 0.000 0.434 66 D N -0.771 119.636 120.400 0.013 0.000 2.149 66 D HA -0.278 4.362 4.640 -0.000 0.000 0.194 66 D C 2.156 178.452 176.300 -0.008 0.000 1.001 66 D CA 1.259 55.257 54.000 -0.004 0.000 0.849 66 D CB 0.008 40.805 40.800 -0.004 0.000 0.939 66 D HN 0.215 nan 8.370 nan 0.000 0.449 67 R N 0.456 120.950 120.500 -0.009 0.000 2.235 67 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 67 R C 2.015 178.302 176.300 -0.021 0.000 1.059 67 R CA 0.581 56.668 56.100 -0.021 0.000 0.997 67 R CB 0.106 30.385 30.300 -0.034 0.000 0.884 67 R HN 0.289 nan 8.270 nan 0.000 0.462 68 V N -2.444 117.480 119.914 0.017 0.000 3.578 68 V HA 0.309 4.429 4.120 -0.000 0.000 0.290 68 V C 0.820 176.961 176.094 0.078 0.000 1.376 68 V CA -0.165 62.173 62.300 0.062 0.000 1.083 68 V CB 0.143 32.044 31.823 0.130 0.000 0.911 68 V HN -0.097 nan 8.190 nan 0.000 0.433 69 M N 2.414 122.004 119.600 -0.017 0.000 2.274 69 M HA 0.416 4.896 4.480 -0.000 0.000 0.344 69 M C 0.747 177.004 176.300 -0.071 0.000 1.161 69 M CA 0.217 55.433 55.300 -0.140 0.000 1.126 69 M CB 1.653 34.160 32.600 -0.155 0.000 1.522 69 M HN 0.537 nan 8.290 nan 0.000 0.461 70 S N 0.952 116.606 115.700 -0.077 0.000 2.576 70 S HA 0.090 4.560 4.470 -0.000 0.000 0.272 70 S C -0.071 174.524 174.600 -0.008 0.000 1.352 70 S CA -0.660 57.535 58.200 -0.009 0.000 1.021 70 S CB 0.459 63.675 63.200 0.027 0.000 0.887 70 S HN 0.591 nan 8.310 nan 0.000 0.542 71 D N 0.883 121.293 120.400 0.017 0.000 2.364 71 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 71 D C 0.296 176.614 176.300 0.030 0.000 1.221 71 D CA 0.245 54.257 54.000 0.019 0.000 0.891 71 D CB 0.180 40.998 40.800 0.030 0.000 1.190 71 D HN 0.779 nan 8.370 nan 0.000 0.449 72 E N 0.359 120.575 120.200 0.027 0.000 2.366 72 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 72 E C -0.381 176.268 176.600 0.083 0.000 1.015 72 E CA -0.158 56.266 56.400 0.040 0.000 0.906 72 E CB 0.322 30.032 29.700 0.016 0.000 0.979 72 E HN 0.254 nan 8.360 nan 0.000 0.443 73 I N 5.283 125.940 120.570 0.144 0.000 2.301 73 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 73 I C -0.676 175.592 176.117 0.251 0.000 1.046 73 I CA -0.465 60.961 61.300 0.211 0.000 1.282 73 I CB 1.047 39.234 38.000 0.313 0.000 1.409 73 I HN 0.252 nan 8.210 nan 0.000 0.484 74 V N 7.932 127.954 119.914 0.180 0.000 2.417 74 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 74 V C 0.068 176.263 176.094 0.169 0.000 1.024 74 V CA -0.605 61.795 62.300 0.166 0.000 0.861 74 V CB 1.843 33.720 31.823 0.090 0.000 0.985 74 V HN 0.466 nan 8.190 nan 0.000 0.436 75 L N 4.191 125.540 121.223 0.211 0.000 2.289 75 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 75 L C -0.324 176.613 176.870 0.112 0.000 1.049 75 L CA -0.785 54.152 54.840 0.162 0.000 0.804 75 L CB 1.424 43.600 42.059 0.195 0.000 1.195 75 L HN 0.623 nan 8.230 nan 0.000 0.428 76 D N 2.139 122.586 120.400 0.079 0.000 2.382 76 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 76 D C 0.293 176.627 176.300 0.056 0.000 1.120 76 D CA -0.385 53.650 54.000 0.059 0.000 0.890 76 D CB 0.608 41.435 40.800 0.046 0.000 1.201 76 D HN 0.396 nan 8.370 nan 0.000 0.433 77 E N 1.411 121.640 120.200 0.050 0.000 2.422 77 E HA 0.178 4.528 4.350 -0.000 0.000 0.260 77 E C 1.087 177.707 176.600 0.033 0.000 1.108 77 E CA 0.225 56.651 56.400 0.042 0.000 0.943 77 E CB 0.605 30.328 29.700 0.038 0.000 0.961 77 E HN 0.665 nan 8.360 nan 0.000 0.443 78 G N 2.329 111.145 108.800 0.026 0.000 2.320 78 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 78 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 78 G C 0.007 174.918 174.900 0.020 0.000 1.033 78 G CA 0.475 45.589 45.100 0.023 0.000 0.620 78 G HN 0.575 nan 8.290 nan 0.000 0.517 79 E N 0.878 121.091 120.200 0.021 0.000 2.266 79 E HA 0.679 5.029 4.350 -0.000 0.000 0.277 79 E C 0.359 176.931 176.600 -0.046 0.000 1.018 79 E CA 0.143 56.546 56.400 0.005 0.000 0.840 79 E CB 1.588 31.303 29.700 0.024 0.000 1.082 79 E HN 0.740 nan 8.360 nan 0.000 0.395 80 A N 2.422 125.154 122.820 -0.147 0.000 2.320 80 A HA 0.529 4.849 4.320 -0.000 0.000 0.334 80 A C -1.315 176.015 177.584 -0.422 0.000 1.147 80 A CA -0.551 51.277 52.037 -0.348 0.000 0.820 80 A CB 0.527 19.134 19.000 -0.654 0.000 1.218 80 A HN 0.623 nan 8.150 nan 0.000 0.482 81 F N 1.514 121.107 119.950 -0.594 0.000 2.405 81 F HA 0.559 5.086 4.527 0.000 0.000 0.355 81 F C -1.034 174.409 175.800 -0.596 0.000 1.121 81 F CA -0.219 57.409 58.000 -0.621 0.000 1.112 81 F CB 0.604 38.997 39.000 -1.012 0.000 1.126 81 F HN 0.503 nan 8.300 nan 0.000 0.481 82 Y N 7.097 127.024 120.300 -0.622 0.000 2.425 82 Y HA 0.359 4.909 4.550 0.000 0.000 0.347 82 Y C -0.408 175.223 175.900 -0.448 0.000 0.976 82 Y CA -0.741 57.093 58.100 -0.443 0.000 1.190 82 Y CB 0.912 39.140 38.460 -0.387 0.000 1.136 82 Y HN 0.441 nan 8.280 nan 0.000 0.517 83 L N 5.805 126.976 121.223 -0.087 0.000 2.282 83 L HA 0.289 4.629 4.340 -0.000 0.000 0.287 83 L C -0.280 176.519 176.870 -0.118 0.000 1.075 83 L CA -0.170 54.701 54.840 0.053 0.000 0.839 83 L CB -0.415 41.709 42.059 0.108 0.000 1.219 83 L HN 0.555 nan 8.230 nan 0.000 0.434 84 H N 5.197 124.280 119.070 0.020 0.000 2.562 84 H HA 0.287 4.843 4.556 0.000 0.000 0.352 84 H C -2.169 173.124 175.328 -0.059 0.000 1.125 84 H CA -1.707 54.330 56.048 -0.019 0.000 1.379 84 H CB 0.876 30.626 29.762 -0.020 0.000 1.464 84 H HN 0.410 nan 8.280 nan 0.000 0.563 85 P HA -0.033 nan 4.420 nan 0.000 0.262 85 P C 0.870 178.127 177.300 -0.073 0.000 1.182 85 P CA 1.123 64.180 63.100 -0.071 0.000 0.761 85 P CB 0.317 31.998 31.700 -0.031 0.000 0.795 86 G N 1.266 109.926 108.800 -0.233 0.000 2.179 86 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 86 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 86 G C -0.074 174.852 174.900 0.044 0.000 0.977 86 G CA -0.268 44.780 45.100 -0.087 0.000 0.641 86 G HN 0.525 nan 8.290 nan 0.000 0.533 87 E N -0.425 119.772 120.200 -0.005 0.000 2.179 87 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 87 E C -0.445 176.319 176.600 0.273 0.000 0.945 87 E CA -0.944 55.564 56.400 0.180 0.000 0.792 87 E CB 2.338 32.166 29.700 0.214 0.000 1.125 87 E HN 0.277 nan 8.360 nan 0.000 0.397 88 L N 1.765 123.232 121.223 0.408 0.000 2.307 88 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 88 L C -1.033 176.150 176.870 0.523 0.000 1.023 88 L CA -0.339 54.789 54.840 0.480 0.000 0.810 88 L CB 1.327 43.611 42.059 0.374 0.000 1.231 88 L HN 0.612 nan 8.230 nan 0.000 0.423 89 A N 5.406 128.499 122.820 0.455 0.000 2.498 89 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 89 A C -1.547 176.134 177.584 0.161 0.000 1.075 89 A CA -0.671 51.573 52.037 0.345 0.000 0.714 89 A CB 1.253 20.467 19.000 0.357 0.000 1.299 89 A HN 0.665 nan 8.150 nan 0.000 0.407 90 L N 1.290 122.526 121.223 0.023 0.000 2.289 90 L HA 0.738 5.078 4.340 -0.000 0.000 0.285 90 L C 0.525 177.262 176.870 -0.222 0.000 1.049 90 L CA -0.280 54.494 54.840 -0.109 0.000 0.804 90 L CB 1.448 43.446 42.059 -0.102 0.000 1.195 90 L HN 0.934 nan 8.230 nan 0.000 0.428 91 A N 3.150 125.725 122.820 -0.408 0.000 2.507 91 A HA 0.909 5.229 4.320 -0.000 0.000 0.284 91 A C -1.361 175.947 177.584 -0.459 0.000 1.281 91 A CA -0.590 51.104 52.037 -0.570 0.000 0.744 91 A CB 2.205 20.804 19.000 -0.669 0.000 1.332 91 A HN 0.400 nan 8.150 nan 0.000 0.454 92 V N -0.084 119.566 119.914 -0.440 0.000 3.048 92 V HA 0.608 4.728 4.120 -0.000 0.000 0.303 92 V C -0.008 175.967 176.094 -0.199 0.000 1.214 92 V CA 0.178 62.318 62.300 -0.267 0.000 0.984 92 V CB 2.322 34.016 31.823 -0.216 0.000 1.054 92 V HN 1.561 nan 8.190 nan 0.000 0.430 93 T N 3.037 117.523 114.554 -0.113 0.000 2.898 93 T HA 0.247 4.597 4.350 -0.000 0.000 0.301 93 T C 0.953 175.627 174.700 -0.043 0.000 1.049 93 T CA 0.226 62.292 62.100 -0.056 0.000 1.095 93 T CB 1.064 69.920 68.868 -0.019 0.000 0.976 93 T HN 0.698 nan 8.240 nan 0.000 0.539 94 L N 0.488 121.700 121.223 -0.018 0.000 2.056 94 L HA 0.178 4.518 4.340 -0.000 0.000 0.207 94 L C 0.809 177.683 176.870 0.006 0.000 1.078 94 L CA 1.639 56.474 54.840 -0.008 0.000 0.749 94 L CB -0.868 41.195 42.059 0.008 0.000 0.901 94 L HN 0.771 nan 8.230 nan 0.000 0.433 95 E N -0.454 119.759 120.200 0.021 0.000 2.331 95 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 95 E C -0.227 176.401 176.600 0.047 0.000 1.036 95 E CA -0.045 56.376 56.400 0.035 0.000 0.864 95 E CB 1.035 30.764 29.700 0.049 0.000 1.035 95 E HN 0.070 nan 8.360 nan 0.000 0.408 96 S N 1.380 117.107 115.700 0.045 0.000 2.537 96 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 96 S C -0.658 173.991 174.600 0.082 0.000 1.272 96 S CA -0.709 57.525 58.200 0.056 0.000 1.050 96 S CB 0.351 63.559 63.200 0.014 0.000 0.961 96 S HN 0.286 nan 8.310 nan 0.000 0.496 97 V N 4.080 124.077 119.914 0.139 0.000 2.680 97 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 97 V C -0.150 176.032 176.094 0.147 0.000 1.052 97 V CA -0.732 61.672 62.300 0.172 0.000 0.908 97 V CB 2.147 34.110 31.823 0.235 0.000 1.001 97 V HN 0.882 nan 8.190 nan 0.000 0.431 98 T N 5.590 120.208 114.554 0.106 0.000 2.841 98 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 98 T C -0.769 173.992 174.700 0.100 0.000 0.991 98 T CA -0.384 61.752 62.100 0.060 0.000 0.966 98 T CB 0.960 69.829 68.868 0.001 0.000 0.962 98 T HN 0.315 nan 8.240 nan 0.000 0.438 99 L N 5.393 126.695 121.223 0.131 0.000 2.325 99 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 99 L C -1.963 174.967 176.870 0.102 0.000 1.023 99 L CA -2.273 52.640 54.840 0.121 0.000 0.811 99 L CB 1.649 43.792 42.059 0.139 0.000 1.249 99 L HN 0.354 nan 8.230 nan 0.000 0.431 100 P HA 0.122 nan 4.420 nan 0.000 0.277 100 P C 0.198 177.560 177.300 0.104 0.000 1.276 100 P CA -0.390 62.775 63.100 0.108 0.000 0.788 100 P CB 0.948 32.735 31.700 0.144 0.000 1.114 101 A N 0.276 123.149 122.820 0.089 0.000 2.168 101 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 101 A C 0.976 178.611 177.584 0.085 0.000 1.152 101 A CA 1.400 53.484 52.037 0.078 0.000 0.716 101 A CB -1.101 17.935 19.000 0.059 0.000 0.794 101 A HN 0.633 nan 8.150 nan 0.000 0.465 102 D N -1.557 118.914 120.400 0.118 0.000 2.559 102 D HA 0.392 5.032 4.640 -0.000 0.000 0.234 102 D C -0.349 176.038 176.300 0.145 0.000 1.226 102 D CA -0.209 53.871 54.000 0.134 0.000 0.830 102 D CB -0.033 40.861 40.800 0.158 0.000 1.028 102 D HN 0.201 nan 8.370 nan 0.000 0.492 103 L N 0.150 121.431 121.223 0.096 0.000 2.455 103 L HA 0.536 4.876 4.340 -0.000 0.000 0.264 103 L C -1.657 175.212 176.870 -0.000 0.000 0.968 103 L CA -1.037 53.821 54.840 0.030 0.000 0.827 103 L CB 2.426 44.472 42.059 -0.022 0.000 1.317 103 L HN -0.110 nan 8.230 nan 0.000 0.407 104 V N 3.827 123.716 119.914 -0.041 0.000 2.581 104 V HA 0.941 5.061 4.120 -0.000 0.000 0.303 104 V C 0.151 176.076 176.094 -0.282 0.000 1.041 104 V CA 0.166 62.347 62.300 -0.199 0.000 0.907 104 V CB 1.765 33.441 31.823 -0.245 0.000 0.994 104 V HN 0.882 nan 8.190 nan 0.000 0.442 105 G N 4.249 112.745 108.800 -0.506 0.000 2.441 105 G HA2 0.655 4.615 3.960 -0.000 0.000 0.334 105 G HA3 0.655 4.615 3.960 -0.000 0.000 0.334 105 G C -1.966 172.315 174.900 -1.031 0.000 1.161 105 G CA -0.625 44.117 45.100 -0.596 0.000 0.935 105 G HN 0.745 nan 8.290 nan 0.000 0.488 106 W N 0.798 121.815 121.300 -0.472 0.000 2.884 106 W HA 0.415 5.075 4.660 -0.000 0.000 0.336 106 W C -0.742 175.574 176.519 -0.339 0.000 1.038 106 W CA -0.776 56.299 57.345 -0.451 0.000 1.247 106 W CB 1.952 31.192 29.460 -0.366 0.000 1.351 106 W HN 0.453 nan 8.180 nan 0.000 0.446 107 L N 5.060 126.253 121.223 -0.049 0.000 2.290 107 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 107 L C -0.469 176.531 176.870 0.216 0.000 1.078 107 L CA 0.655 55.512 54.840 0.028 0.000 0.815 107 L CB 0.125 42.168 42.059 -0.027 0.000 1.162 107 L HN 0.278 nan 8.230 nan 0.000 0.435 108 D N 3.087 123.591 120.400 0.173 0.000 2.374 108 D HA 0.613 5.253 4.640 -0.000 0.000 0.239 108 D C -0.067 176.326 176.300 0.154 0.000 0.991 108 D CA -0.244 53.873 54.000 0.195 0.000 0.960 108 D CB 1.712 42.574 40.800 0.104 0.000 1.284 108 D HN 0.685 nan 8.370 nan 0.000 0.512 109 G N -0.416 108.454 108.800 0.117 0.000 2.535 109 G HA2 0.484 4.444 3.960 -0.000 0.000 0.303 109 G HA3 0.484 4.444 3.960 -0.000 0.000 0.303 109 G C -0.370 174.558 174.900 0.047 0.000 1.237 109 G CA -0.661 44.483 45.100 0.073 0.000 0.986 109 G HN 0.204 nan 8.290 nan 0.000 0.494 110 R N 0.167 120.688 120.500 0.035 0.000 2.265 110 R HA 0.280 4.620 4.340 -0.000 0.000 0.319 110 R C 1.149 177.454 176.300 0.008 0.000 1.006 110 R CA -0.328 55.785 56.100 0.021 0.000 0.880 110 R CB 1.655 31.968 30.300 0.022 0.000 1.077 110 R HN 0.534 nan 8.270 nan 0.000 0.454 111 S N 1.466 117.169 115.700 0.005 0.000 2.370 111 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 111 S C 1.724 176.320 174.600 -0.005 0.000 1.033 111 S CA 1.878 60.077 58.200 -0.002 0.000 1.011 111 S CB 0.054 63.253 63.200 -0.001 0.000 0.852 111 S HN 0.669 nan 8.310 nan 0.000 0.457 112 S N 0.984 116.682 115.700 -0.004 0.000 2.392 112 S HA -0.092 4.378 4.470 -0.000 0.000 0.232 112 S C 1.643 176.234 174.600 -0.015 0.000 1.041 112 S CA 1.579 59.774 58.200 -0.008 0.000 1.026 112 S CB -0.393 62.804 63.200 -0.005 0.000 0.845 112 S HN 0.492 nan 8.310 nan 0.000 0.465 113 L N 0.024 121.237 121.223 -0.017 0.000 2.202 113 L HA 0.146 4.486 4.340 -0.000 0.000 0.205 113 L C 2.682 179.532 176.870 -0.033 0.000 1.083 113 L CA 0.842 55.663 54.840 -0.032 0.000 0.790 113 L CB -0.654 41.384 42.059 -0.034 0.000 0.942 113 L HN 0.273 nan 8.230 nan 0.000 0.452 114 A N 0.530 123.337 122.820 -0.021 0.000 1.969 114 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 114 A C 2.327 179.900 177.584 -0.019 0.000 1.169 114 A CA 1.055 53.081 52.037 -0.019 0.000 0.635 114 A CB -0.424 18.567 19.000 -0.015 0.000 0.810 114 A HN 0.291 nan 8.150 nan 0.000 0.445 115 R N -0.753 119.736 120.500 -0.017 0.000 2.200 115 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 115 R C 0.953 177.241 176.300 -0.020 0.000 1.127 115 R CA 1.054 57.145 56.100 -0.016 0.000 0.989 115 R CB -0.353 29.939 30.300 -0.014 0.000 0.869 115 R HN 0.482 nan 8.270 nan 0.000 0.459 116 L N -0.791 120.416 121.223 -0.028 0.000 2.628 116 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 116 L C 1.045 177.889 176.870 -0.043 0.000 1.137 116 L CA 0.196 55.015 54.840 -0.036 0.000 0.909 116 L CB 0.716 42.749 42.059 -0.044 0.000 1.137 116 L HN 0.388 nan 8.230 nan 0.000 0.470 117 G N 0.544 109.323 108.800 -0.034 0.000 2.175 117 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 117 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 117 G C -0.004 174.873 174.900 -0.038 0.000 0.982 117 G CA -0.131 44.951 45.100 -0.031 0.000 0.641 117 G HN 0.166 nan 8.290 nan 0.000 0.527 118 L N 2.086 123.277 121.223 -0.054 0.000 2.456 118 L HA 0.650 4.990 4.340 -0.000 0.000 0.277 118 L C 0.774 177.640 176.870 -0.007 0.000 1.124 118 L CA 0.175 54.975 54.840 -0.067 0.000 0.880 118 L CB 0.206 42.189 42.059 -0.126 0.000 1.192 118 L HN 0.255 nan 8.230 nan 0.000 0.463 119 M N 5.787 125.422 119.600 0.059 0.000 2.157 119 M HA 0.230 4.710 4.480 -0.000 0.000 0.354 119 M C 0.913 177.315 176.300 0.170 0.000 1.170 119 M CA -0.552 54.787 55.300 0.066 0.000 1.060 119 M CB 1.533 34.198 32.600 0.109 0.000 1.615 119 M HN 0.563 nan 8.290 nan 0.000 0.460 120 V N -0.626 119.349 119.914 0.102 0.000 3.660 120 V HA 0.196 4.316 4.120 -0.000 0.000 0.276 120 V C -0.056 176.137 176.094 0.165 0.000 1.317 120 V CA 0.600 63.070 62.300 0.283 0.000 1.097 120 V CB -1.327 30.669 31.823 0.289 0.000 0.863 120 V HN 1.034 nan 8.190 nan 0.000 0.438 121 H N -3.007 116.132 119.070 0.115 0.000 2.966 121 H HA 0.770 5.326 4.556 0.000 0.000 0.330 121 H C -1.150 174.208 175.328 0.049 0.000 1.292 121 H CA -0.859 55.224 56.048 0.058 0.000 1.127 121 H CB 1.884 31.675 29.762 0.048 0.000 1.863 121 H HN -0.203 nan 8.280 nan 0.000 0.543 122 V N 1.891 121.934 119.914 0.215 0.000 2.724 122 V HA 0.222 4.342 4.120 -0.000 0.000 0.341 122 V C 0.479 176.660 176.094 0.144 0.000 1.254 122 V CA 0.700 63.055 62.300 0.091 0.000 1.261 122 V CB -0.271 31.568 31.823 0.027 0.000 1.445 122 V HN 1.402 nan 8.190 nan 0.000 0.652 123 T N -2.703 112.046 114.554 0.324 0.000 5.695 123 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 123 T C 0.275 175.027 174.700 0.085 0.000 2.205 123 T CA 0.742 62.932 62.100 0.150 0.000 3.761 123 T CB -1.550 67.352 68.868 0.057 0.000 0.610 123 T HN 1.712 nan 8.240 nan 0.000 0.922 124 A N 1.856 124.728 122.820 0.086 0.000 2.280 124 A HA 0.775 5.095 4.320 -0.000 0.000 0.320 124 A C 0.370 177.935 177.584 -0.033 0.000 1.366 124 A CA 0.082 52.141 52.037 0.037 0.000 0.938 124 A CB -0.131 18.871 19.000 0.003 0.000 1.157 124 A HN 1.226 nan 8.150 nan 0.000 0.536 125 H N 0.353 119.256 119.070 -0.278 0.000 3.007 125 H HA 0.401 4.957 4.556 -0.000 0.000 0.251 125 H C 0.257 175.440 175.328 -0.241 0.000 1.188 125 H CA -0.467 55.358 56.048 -0.372 0.000 1.017 125 H CB 0.149 29.446 29.762 -0.776 0.000 1.805 125 H HN 0.496 nan 8.280 nan 0.000 0.659 126 R N 2.005 122.174 120.500 -0.552 0.000 2.265 126 R HA 0.288 4.628 4.340 -0.000 0.000 0.319 126 R C -0.912 174.919 176.300 -0.781 0.000 1.006 126 R CA -0.791 54.744 56.100 -0.942 0.000 0.880 126 R CB 0.651 30.433 30.300 -0.864 0.000 1.077 126 R HN 0.232 nan 8.270 nan 0.000 0.454 127 I N 4.261 124.324 120.570 -0.845 0.000 2.312 127 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 127 I C 0.172 175.959 176.117 -0.551 0.000 1.008 127 I CA -0.604 60.257 61.300 -0.732 0.000 1.226 127 I CB 1.018 38.651 38.000 -0.612 0.000 1.371 127 I HN 0.523 nan 8.210 nan 0.000 0.468 128 D N 8.270 128.402 120.400 -0.446 0.000 2.339 128 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 128 D C -2.161 174.119 176.300 -0.033 0.000 1.115 128 D CA -0.849 53.023 54.000 -0.213 0.000 0.917 128 D CB 1.091 41.842 40.800 -0.083 0.000 1.192 128 D HN 0.261 nan 8.370 nan 0.000 0.428 129 P HA 0.022 nan 4.420 nan 0.000 0.266 129 P C 0.785 178.169 177.300 0.140 0.000 1.195 129 P CA 0.295 63.436 63.100 0.067 0.000 0.768 129 P CB 0.624 32.356 31.700 0.053 0.000 0.838 130 G N 1.568 110.453 108.800 0.140 0.000 2.205 130 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.261 130 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.261 130 G C 0.028 175.043 174.900 0.191 0.000 0.980 130 G CA -0.170 45.021 45.100 0.151 0.000 0.632 130 G HN 0.653 nan 8.290 nan 0.000 0.533 131 W N 1.502 122.811 121.300 0.016 0.000 2.181 131 W HA 0.614 5.274 4.660 -0.000 0.000 0.335 131 W C -0.323 176.184 176.519 -0.021 0.000 1.310 131 W CA 0.677 57.985 57.345 -0.060 0.000 1.226 131 W CB 1.198 30.513 29.460 -0.241 0.000 1.155 131 W HN 0.283 nan 8.180 nan 0.000 0.565 132 S N 3.588 118.707 115.700 -0.969 0.000 2.677 132 S HA 0.722 5.192 4.470 -0.000 0.000 0.283 132 S C -0.371 173.606 174.600 -1.039 0.000 1.159 132 S CA 0.351 58.127 58.200 -0.708 0.000 1.001 132 S CB 0.676 63.664 63.200 -0.354 0.000 1.032 132 S HN 1.110 nan 8.310 nan 0.000 0.487 133 G N 2.047 110.527 108.800 -0.535 0.000 2.359 133 G HA2 0.119 4.079 3.960 -0.000 0.000 0.314 133 G HA3 0.119 4.079 3.960 -0.000 0.000 0.314 133 G C -0.785 174.227 174.900 0.187 0.000 1.364 133 G CA -0.595 44.378 45.100 -0.212 0.000 0.978 133 G HN 0.889 nan 8.290 nan 0.000 0.615 134 C N 0.156 119.535 119.300 0.132 0.000 2.596 134 C HA 0.381 4.841 4.460 -0.000 0.000 0.414 134 C C 1.284 176.416 174.990 0.238 0.000 1.396 134 C CA 0.164 59.270 59.018 0.146 0.000 1.698 134 C CB -1.427 26.342 27.740 0.048 0.000 2.572 134 C HN 0.491 nan 8.230 nan 0.000 0.604 135 I N 3.656 124.295 120.570 0.115 0.000 2.395 135 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 135 I C 0.240 176.304 176.117 -0.087 0.000 1.023 135 I CA 0.041 61.321 61.300 -0.033 0.000 1.350 135 I CB 0.696 38.614 38.000 -0.137 0.000 1.409 135 I HN 0.353 nan 8.210 nan 0.000 0.507 136 V N 7.652 127.498 119.914 -0.112 0.000 2.572 136 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 136 V C 0.296 176.278 176.094 -0.188 0.000 1.039 136 V CA -0.157 62.058 62.300 -0.142 0.000 1.055 136 V CB 0.791 32.553 31.823 -0.101 0.000 0.969 136 V HN 0.433 nan 8.190 nan 0.000 0.482 137 L N 4.887 125.946 121.223 -0.273 0.000 2.325 137 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 137 L C -0.610 176.040 176.870 -0.367 0.000 1.023 137 L CA -0.655 53.971 54.840 -0.357 0.000 0.811 137 L CB 1.705 43.401 42.059 -0.605 0.000 1.249 137 L HN 0.584 nan 8.230 nan 0.000 0.431 138 D N 3.717 123.993 120.400 -0.207 0.000 2.461 138 D HA 0.347 4.987 4.640 -0.000 0.000 0.240 138 D C -0.592 175.737 176.300 0.049 0.000 1.094 138 D CA -0.071 53.895 54.000 -0.057 0.000 0.868 138 D CB 1.159 41.988 40.800 0.050 0.000 1.062 138 D HN 0.172 nan 8.370 nan 0.000 0.530 139 F N 1.367 121.393 119.950 0.126 0.000 2.379 139 F HA 0.388 4.915 4.527 -0.000 0.000 0.332 139 F C -0.092 175.851 175.800 0.238 0.000 1.096 139 F CA -0.909 57.175 58.000 0.140 0.000 1.105 139 F CB 1.281 40.348 39.000 0.111 0.000 1.189 139 F HN 0.227 nan 8.300 nan 0.000 0.515 140 Y N 2.648 123.119 120.300 0.284 0.000 2.479 140 Y HA 0.275 4.825 4.550 -0.000 0.000 0.338 140 Y C -1.230 174.725 175.900 0.092 0.000 1.055 140 Y CA -1.333 56.866 58.100 0.166 0.000 1.023 140 Y CB 1.311 39.836 38.460 0.109 0.000 1.287 140 Y HN 0.515 nan 8.280 nan 0.000 0.447 141 N N 2.641 121.032 118.700 -0.514 0.000 2.527 141 N HA 0.142 4.882 4.740 -0.000 0.000 0.236 141 N C -0.114 175.088 175.510 -0.513 0.000 0.999 141 N CA 0.197 53.032 53.050 -0.358 0.000 0.935 141 N CB 1.132 39.483 38.487 -0.226 0.000 1.132 141 N HN 0.625 nan 8.380 nan 0.000 0.511 142 S N 0.823 116.399 115.700 -0.206 0.000 2.593 142 S HA 0.222 4.692 4.470 -0.000 0.000 0.217 142 S C 1.042 175.617 174.600 -0.041 0.000 0.966 142 S CA -0.245 57.926 58.200 -0.049 0.000 0.914 142 S CB -0.063 63.215 63.200 0.131 0.000 0.776 142 S HN 0.463 nan 8.310 nan 0.000 0.523 143 G N 1.141 109.898 108.800 -0.071 0.000 2.543 143 G HA2 0.470 4.430 3.960 -0.000 0.000 0.267 143 G HA3 0.470 4.430 3.960 -0.000 0.000 0.267 143 G C 0.424 175.299 174.900 -0.042 0.000 1.406 143 G CA -0.671 44.402 45.100 -0.045 0.000 1.048 143 G HN 0.123 nan 8.290 nan 0.000 0.548 144 K N -1.201 119.180 120.400 -0.031 0.000 2.360 144 K HA 0.343 4.663 4.320 -0.000 0.000 0.196 144 K C 0.230 176.818 176.600 -0.019 0.000 1.049 144 K CA 0.061 56.336 56.287 -0.020 0.000 1.049 144 K CB 0.393 32.885 32.500 -0.013 0.000 0.881 144 K HN 0.205 nan 8.250 nan 0.000 0.542 145 L N 1.723 122.926 121.223 -0.033 0.000 2.354 145 L HA 0.392 4.732 4.340 -0.000 0.000 0.269 145 L C -2.503 174.328 176.870 -0.066 0.000 1.005 145 L CA -2.307 52.511 54.840 -0.036 0.000 0.819 145 L CB 2.028 44.066 42.059 -0.034 0.000 1.311 145 L HN -0.206 nan 8.230 nan 0.000 0.423 146 P HA 0.140 nan 4.420 nan 0.000 0.269 146 P C -1.206 176.020 177.300 -0.124 0.000 1.209 146 P CA 0.065 63.038 63.100 -0.212 0.000 0.776 146 P CB 0.396 31.857 31.700 -0.398 0.000 0.876 147 L N 1.557 122.700 121.223 -0.133 0.000 2.305 147 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 147 L C 0.397 177.199 176.870 -0.115 0.000 1.013 147 L CA -1.055 53.722 54.840 -0.105 0.000 0.819 147 L CB 1.592 43.572 42.059 -0.132 0.000 1.227 147 L HN 0.311 nan 8.230 nan 0.000 0.417 148 A N 5.730 128.484 122.820 -0.110 0.000 2.309 148 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 148 A C -0.375 177.079 177.584 -0.216 0.000 1.206 148 A CA -0.312 51.548 52.037 -0.295 0.000 0.850 148 A CB 0.137 18.981 19.000 -0.260 0.000 1.118 148 A HN 0.677 nan 8.150 nan 0.000 0.523 149 L N 3.060 124.152 121.223 -0.217 0.000 2.317 149 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 149 L C 0.254 177.094 176.870 -0.050 0.000 1.024 149 L CA -0.509 54.272 54.840 -0.098 0.000 0.810 149 L CB 1.566 43.599 42.059 -0.043 0.000 1.240 149 L HN 0.710 nan 8.230 nan 0.000 0.427 150 R N 2.596 123.106 120.500 0.017 0.000 2.513 150 R HA 0.411 4.751 4.340 -0.000 0.000 0.301 150 R C -2.612 173.756 176.300 0.114 0.000 0.968 150 R CA -2.038 54.090 56.100 0.047 0.000 0.872 150 R CB 1.987 32.290 30.300 0.005 0.000 1.177 150 R HN 0.278 nan 8.270 nan 0.000 0.444 151 P HA -0.138 nan 4.420 nan 0.000 0.261 151 P C 0.780 178.131 177.300 0.084 0.000 1.158 151 P CA 1.438 64.623 63.100 0.141 0.000 0.758 151 P CB 0.480 32.259 31.700 0.132 0.000 0.763 152 G N 2.108 110.950 108.800 0.070 0.000 2.254 152 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 152 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 152 G C 0.266 175.195 174.900 0.048 0.000 1.003 152 G CA 0.185 45.315 45.100 0.050 0.000 0.622 152 G HN 0.692 nan 8.290 nan 0.000 0.507 153 M N 1.199 120.832 119.600 0.054 0.000 2.252 153 M HA 0.552 5.032 4.480 -0.000 0.000 0.321 153 M C 0.433 176.763 176.300 0.050 0.000 1.070 153 M CA 0.122 55.449 55.300 0.044 0.000 1.143 153 M CB 0.368 32.990 32.600 0.036 0.000 1.498 153 M HN 0.050 nan 8.290 nan 0.000 0.445 154 L N 2.988 124.235 121.223 0.040 0.000 2.360 154 L HA 0.157 4.497 4.340 -0.000 0.000 0.276 154 L C 0.553 177.454 176.870 0.051 0.000 1.121 154 L CA -0.016 54.850 54.840 0.044 0.000 0.845 154 L CB 0.864 42.944 42.059 0.034 0.000 1.143 154 L HN 0.870 nan 8.230 nan 0.000 0.452 155 I N 1.341 121.954 120.570 0.071 0.000 4.456 155 I HA 0.387 4.557 4.170 -0.000 0.000 0.329 155 I C 0.619 176.800 176.117 0.107 0.000 1.313 155 I CA 0.218 61.579 61.300 0.102 0.000 1.205 155 I CB 0.921 39.028 38.000 0.178 0.000 1.179 155 I HN 0.615 nan 8.210 nan 0.000 0.419 156 G N 0.135 108.984 108.800 0.081 0.000 2.488 156 G HA2 0.703 4.663 3.960 -0.000 0.000 0.301 156 G HA3 0.703 4.663 3.960 -0.000 0.000 0.301 156 G C -1.967 172.963 174.900 0.050 0.000 1.339 156 G CA -0.069 45.076 45.100 0.076 0.000 0.803 156 G HN 0.281 nan 8.290 nan 0.000 0.482 157 A N -0.370 122.474 122.820 0.039 0.000 2.427 157 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 157 A C -0.995 176.570 177.584 -0.031 0.000 1.036 157 A CA -0.468 51.577 52.037 0.014 0.000 0.701 157 A CB 1.173 20.185 19.000 0.020 0.000 1.250 157 A HN 0.822 nan 8.150 nan 0.000 0.412 158 L N 2.262 123.430 121.223 -0.093 0.000 2.317 158 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 158 L C 0.588 177.221 176.870 -0.395 0.000 1.024 158 L CA -0.506 54.162 54.840 -0.286 0.000 0.810 158 L CB 2.019 43.833 42.059 -0.408 0.000 1.240 158 L HN 0.859 nan 8.230 nan 0.000 0.427 159 S N 1.150 116.571 115.700 -0.465 0.000 2.677 159 S HA 0.847 5.317 4.470 -0.000 0.000 0.304 159 S C -0.954 173.300 174.600 -0.577 0.000 1.108 159 S CA -0.691 57.304 58.200 -0.342 0.000 0.944 159 S CB 1.866 65.021 63.200 -0.076 0.000 1.127 159 S HN 0.299 nan 8.310 nan 0.000 0.511 160 F N -0.267 119.687 119.950 0.008 0.000 2.591 160 F HA 0.617 5.144 4.527 0.000 0.000 0.309 160 F C -0.096 175.667 175.800 -0.062 0.000 1.098 160 F CA -0.594 57.366 58.000 -0.066 0.000 0.937 160 F CB 2.240 41.105 39.000 -0.226 0.000 1.250 160 F HN 0.751 nan 8.300 nan 0.000 0.447 161 E N 3.375 123.666 120.200 0.151 0.000 2.224 161 E HA 0.487 4.837 4.350 -0.000 0.000 0.265 161 E C -2.805 173.814 176.600 0.032 0.000 0.878 161 E CA -2.587 53.877 56.400 0.106 0.000 0.759 161 E CB 2.321 32.161 29.700 0.234 0.000 1.164 161 E HN 0.149 nan 8.360 nan 0.000 0.414 162 P HA 0.067 nan 4.420 nan 0.000 0.271 162 P C -0.632 176.715 177.300 0.078 0.000 1.218 162 P CA -0.016 63.111 63.100 0.045 0.000 0.780 162 P CB 0.563 32.327 31.700 0.107 0.000 0.901 163 L N 1.350 122.625 121.223 0.086 0.000 2.466 163 L HA 0.120 4.460 4.340 -0.000 0.000 0.257 163 L C 1.920 178.838 176.870 0.079 0.000 1.189 163 L CA -0.063 54.825 54.840 0.079 0.000 0.813 163 L CB 0.303 42.404 42.059 0.070 0.000 1.118 163 L HN 0.455 nan 8.230 nan 0.000 0.471 164 S N -0.335 115.405 115.700 0.066 0.000 2.400 164 S HA -0.003 4.467 4.470 -0.000 0.000 0.232 164 S C 0.706 175.340 174.600 0.056 0.000 1.025 164 S CA 0.603 58.838 58.200 0.058 0.000 0.993 164 S CB -0.313 62.916 63.200 0.048 0.000 0.808 164 S HN 0.880 nan 8.310 nan 0.000 0.478 165 G N 0.402 109.236 108.800 0.057 0.000 2.682 165 G HA2 0.588 4.548 3.960 -0.000 0.000 0.303 165 G HA3 0.588 4.548 3.960 -0.000 0.000 0.303 165 G C -3.571 171.364 174.900 0.059 0.000 1.341 165 G CA -1.429 43.704 45.100 0.055 0.000 0.784 165 G HN 0.090 nan 8.290 nan 0.000 0.497 166 P HA 0.463 nan 4.420 nan 0.000 0.276 166 P C -0.053 177.274 177.300 0.045 0.000 1.230 166 P CA -0.002 63.130 63.100 0.054 0.000 0.776 166 P CB 1.258 32.984 31.700 0.043 0.000 0.888 167 A N 3.034 125.883 122.820 0.048 0.000 2.462 167 A HA 0.151 4.471 4.320 -0.000 0.000 0.243 167 A C 1.321 178.925 177.584 0.034 0.000 1.076 167 A CA -0.111 51.950 52.037 0.041 0.000 0.773 167 A CB -0.075 18.952 19.000 0.046 0.000 1.010 167 A HN 0.424 nan 8.150 nan 0.000 0.493 168 V N 2.274 122.205 119.914 0.028 0.000 2.825 168 V HA 0.033 4.153 4.120 -0.000 0.000 0.246 168 V C 1.204 177.308 176.094 0.016 0.000 1.068 168 V CA 1.356 63.668 62.300 0.020 0.000 1.088 168 V CB -0.412 31.421 31.823 0.017 0.000 0.733 168 V HN 0.791 nan 8.190 nan 0.000 0.468 169 R N 1.260 121.772 120.500 0.019 0.000 2.664 169 R HA 0.320 4.660 4.340 -0.000 0.000 0.281 169 R C -2.524 173.794 176.300 0.029 0.000 1.383 169 R CA -1.348 54.760 56.100 0.013 0.000 1.563 169 R CB 0.792 31.095 30.300 0.005 0.000 1.131 169 R HN 0.362 nan 8.270 nan 0.000 0.599 170 P HA -0.017 nan 4.420 nan 0.000 0.276 170 P C 0.176 177.533 177.300 0.095 0.000 1.261 170 P CA -0.445 62.704 63.100 0.081 0.000 0.800 170 P CB 0.802 32.548 31.700 0.076 0.000 1.066 171 Y N 1.585 121.912 120.300 0.045 0.000 2.207 171 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 171 Y C 2.101 178.018 175.900 0.029 0.000 1.156 171 Y CA 2.590 60.728 58.100 0.065 0.000 1.182 171 Y CB -0.626 37.926 38.460 0.153 0.000 0.979 171 Y HN 0.400 nan 8.280 nan 0.000 0.521 172 N N 0.011 118.769 118.700 0.096 0.000 2.331 172 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 172 N C 0.404 175.885 175.510 -0.048 0.000 1.019 172 N CA 1.018 54.071 53.050 0.004 0.000 0.881 172 N CB -0.464 38.031 38.487 0.013 0.000 0.972 172 N HN 0.175 nan 8.380 nan 0.000 0.435 173 R N 0.266 120.744 120.500 -0.038 0.000 3.559 173 R HA 0.627 4.967 4.340 -0.000 0.000 0.273 173 R C 0.158 176.414 176.300 -0.073 0.000 1.423 173 R CA 0.031 56.102 56.100 -0.048 0.000 1.581 173 R CB 0.307 30.594 30.300 -0.022 0.000 1.338 173 R HN 0.379 nan 8.270 nan 0.000 0.667 174 R N 0.000 120.422 120.500 -0.130 0.000 2.786 174 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 174 R CA 0.000 56.008 56.100 -0.152 0.000 0.921 174 R CB 0.000 nan 30.300 nan 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535