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 2j4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 2.668 123.181 120.500 0.022 0.000 2.679 2 R HA 0.441 4.809 4.340 0.047 0.000 0.268 2 R C -0.438 175.867 176.300 0.009 0.000 1.044 2 R CA -0.320 55.798 56.100 0.029 0.000 1.105 2 R CB 0.163 30.477 30.300 0.024 0.000 0.989 2 R HN 0.843 nan 8.270 nan 0.000 0.447 3 L N 3.290 124.506 121.223 -0.013 0.000 2.410 3 L HA 0.074 4.442 4.340 0.047 0.000 0.273 3 L C 1.088 177.968 176.870 0.017 0.000 1.152 3 L CA -0.562 54.254 54.840 -0.041 0.000 0.855 3 L CB 0.041 41.998 42.059 -0.169 0.000 1.129 3 L HN 0.744 nan 8.230 nan 0.000 0.463 4 C N 0.519 119.834 119.300 0.025 0.000 2.639 4 C HA 0.128 4.616 4.460 0.047 0.000 0.360 4 C C 1.738 176.753 174.990 0.042 0.000 1.351 4 C CA -0.357 58.681 59.018 0.034 0.000 2.408 4 C CB 0.496 28.256 27.740 0.034 0.000 2.517 4 C HN 0.945 nan 8.230 nan 0.000 0.696 5 D N 0.550 120.977 120.400 0.044 0.000 2.116 5 D HA -0.224 4.444 4.640 0.047 0.000 0.193 5 D C 1.943 178.271 176.300 0.048 0.000 0.998 5 D CA 1.674 55.703 54.000 0.049 0.000 0.836 5 D CB -0.502 40.324 40.800 0.043 0.000 0.951 5 D HN 0.741 nan 8.370 nan 0.000 0.449 6 R N -0.117 120.411 120.500 0.047 0.000 2.148 6 R HA -0.057 4.311 4.340 0.047 0.000 0.223 6 R C 1.220 177.566 176.300 0.077 0.000 1.088 6 R CA 1.112 57.244 56.100 0.053 0.000 0.985 6 R CB 0.012 30.340 30.300 0.045 0.000 0.880 6 R HN 0.233 nan 8.270 nan 0.000 0.451 7 D N 0.483 120.936 120.400 0.089 0.000 2.178 7 D HA -0.111 4.557 4.640 0.047 0.000 0.202 7 D C 1.801 178.192 176.300 0.151 0.000 0.974 7 D CA 0.896 54.992 54.000 0.159 0.000 0.841 7 D CB -0.012 40.879 40.800 0.151 0.000 0.953 7 D HN 0.259 nan 8.370 nan 0.000 0.478 8 I N 1.462 122.048 120.570 0.027 0.000 2.179 8 I HA -0.244 3.954 4.170 0.047 0.000 0.242 8 I C 2.231 178.363 176.117 0.025 0.000 1.088 8 I CA 1.121 62.391 61.300 -0.050 0.000 1.357 8 I CB -0.267 37.718 38.000 -0.024 0.000 1.051 8 I HN -0.011 nan 8.210 nan 0.000 0.409 9 E N 1.261 121.490 120.200 0.049 0.000 2.118 9 E HA -0.239 4.139 4.350 0.047 0.000 0.195 9 E C 2.307 178.949 176.600 0.070 0.000 0.992 9 E CA 1.366 57.795 56.400 0.049 0.000 0.804 9 E CB -0.277 29.449 29.700 0.042 0.000 0.741 9 E HN 0.561 nan 8.360 nan 0.000 0.458 10 A N 1.358 124.247 122.820 0.115 0.000 1.845 10 A HA -0.171 4.177 4.320 0.047 0.000 0.215 10 A C 1.788 179.441 177.584 0.115 0.000 1.195 10 A CA 1.254 53.357 52.037 0.109 0.000 0.616 10 A CB -1.112 17.975 19.000 0.144 0.000 0.832 10 A HN 0.309 nan 8.150 nan 0.000 0.443 11 W N 0.082 121.337 121.300 -0.076 0.000 2.350 11 W HA -0.074 4.615 4.660 0.048 0.000 0.289 11 W C 2.047 178.502 176.519 -0.106 0.000 1.215 11 W CA 1.208 58.493 57.345 -0.099 0.000 1.236 11 W CB -0.638 28.735 29.460 -0.146 0.000 1.130 11 W HN 0.247 nan 8.180 nan 0.000 0.541 12 L N -0.518 120.767 121.223 0.104 0.000 2.109 12 L HA -0.182 4.186 4.340 0.047 0.000 0.207 12 L C 2.104 178.981 176.870 0.012 0.000 1.086 12 L CA 1.149 56.006 54.840 0.028 0.000 0.760 12 L CB -0.706 41.357 42.059 0.006 0.000 0.910 12 L HN -0.130 nan 8.230 nan 0.000 0.437 13 D N 0.353 120.760 120.400 0.012 0.000 2.077 13 D HA -0.182 4.486 4.640 0.047 0.000 0.196 13 D C 1.974 178.256 176.300 -0.031 0.000 0.986 13 D CA 1.233 55.228 54.000 -0.007 0.000 0.829 13 D CB -0.222 40.575 40.800 -0.005 0.000 0.983 13 D HN 0.353 nan 8.370 nan 0.000 0.453 14 E N 0.004 120.168 120.200 -0.059 0.000 2.333 14 E HA -0.015 4.363 4.350 0.047 0.000 0.200 14 E C 1.208 177.761 176.600 -0.079 0.000 1.010 14 E CA 0.773 57.112 56.400 -0.102 0.000 0.841 14 E CB -0.143 29.435 29.700 -0.203 0.000 0.757 14 E HN 0.378 nan 8.360 nan 0.000 0.508 15 G N 0.887 109.659 108.800 -0.047 0.000 2.137 15 G HA2 -0.317 3.671 3.960 0.047 0.000 0.237 15 G HA3 -0.317 3.671 3.960 0.047 0.000 0.237 15 G C 0.754 175.638 174.900 -0.026 0.000 1.002 15 G CA 0.339 45.419 45.100 -0.032 0.000 0.702 15 G HN 0.204 nan 8.290 nan 0.000 0.515 16 R N -1.302 119.186 120.500 -0.019 0.000 2.282 16 R HA 0.369 4.737 4.340 0.047 0.000 0.195 16 R C 0.562 176.947 176.300 0.141 0.000 0.909 16 R CA 0.590 56.699 56.100 0.015 0.000 1.039 16 R CB 0.486 30.707 30.300 -0.131 0.000 1.015 16 R HN 0.570 nan 8.270 nan 0.000 0.513 17 L N -0.443 120.846 121.223 0.110 0.000 2.431 17 L HA 0.463 4.831 4.340 0.047 0.000 0.266 17 L C -1.198 175.667 176.870 -0.008 0.000 0.978 17 L CA -0.516 54.344 54.840 0.033 0.000 0.822 17 L CB 2.415 44.425 42.059 -0.080 0.000 1.310 17 L HN -0.173 nan 8.230 nan 0.000 0.409 18 S N 5.239 120.936 115.700 -0.006 0.000 2.502 18 S HA 0.846 5.344 4.470 0.047 0.000 0.304 18 S C -0.995 173.616 174.600 0.019 0.000 1.097 18 S CA -0.530 57.671 58.200 0.000 0.000 1.045 18 S CB 0.752 63.953 63.200 0.001 0.000 1.019 18 S HN 0.599 nan 8.310 nan 0.000 0.481 19 I N 4.074 124.657 120.570 0.022 0.000 2.499 19 I HA 0.426 4.624 4.170 0.047 0.000 0.288 19 I C -0.883 175.255 176.117 0.036 0.000 1.048 19 I CA -0.731 60.599 61.300 0.051 0.000 1.062 19 I CB 2.215 40.258 38.000 0.072 0.000 1.238 19 I HN 0.558 nan 8.210 nan 0.000 0.426 20 N N 7.880 126.601 118.700 0.036 0.000 2.461 20 N HA 0.517 5.285 4.740 0.047 0.000 0.284 20 N C -2.854 172.671 175.510 0.024 0.000 1.049 20 N CA -1.834 51.229 53.050 0.023 0.000 0.889 20 N CB 2.389 40.883 38.487 0.011 0.000 1.365 20 N HN 0.106 nan 8.380 nan 0.000 0.499 21 P HA 0.139 nan 4.420 nan 0.000 0.272 21 P C -0.535 176.780 177.300 0.025 0.000 1.230 21 P CA -0.249 62.863 63.100 0.020 0.000 0.788 21 P CB 0.661 32.372 31.700 0.018 0.000 0.949 22 R N 2.974 123.487 120.500 0.021 0.000 2.401 22 R HA 0.227 4.595 4.340 0.047 0.000 0.299 22 R C -1.959 174.358 176.300 0.028 0.000 1.064 22 R CA -1.376 54.739 56.100 0.024 0.000 1.000 22 R CB -0.210 30.100 30.300 0.017 0.000 0.973 22 R HN 0.390 nan 8.270 nan 0.000 0.438 23 P HA 0.233 nan 4.420 nan 0.000 0.285 23 P C -2.606 174.713 177.300 0.032 0.000 1.259 23 P CA -1.446 61.677 63.100 0.037 0.000 0.794 23 P CB 1.034 32.764 31.700 0.050 0.000 0.940 24 P HA 0.024 nan 4.420 nan 0.000 0.275 24 P C 1.036 178.353 177.300 0.027 0.000 1.270 24 P CA -0.300 62.815 63.100 0.024 0.000 0.791 24 P CB 0.786 32.498 31.700 0.021 0.000 1.089 25 V N 0.022 119.951 119.914 0.024 0.000 2.515 25 V HA -0.196 3.952 4.120 0.047 0.000 0.250 25 V C 2.439 178.548 176.094 0.026 0.000 1.058 25 V CA 1.906 64.221 62.300 0.026 0.000 1.064 25 V CB -1.281 30.555 31.823 0.022 0.000 0.675 25 V HN 0.492 nan 8.190 nan 0.000 0.461 26 E N 0.292 120.506 120.200 0.023 0.000 2.097 26 E HA -0.194 4.184 4.350 0.047 0.000 0.196 26 E C 2.147 178.762 176.600 0.026 0.000 1.000 26 E CA 1.243 57.656 56.400 0.022 0.000 0.804 26 E CB -0.209 29.503 29.700 0.020 0.000 0.740 26 E HN 0.473 nan 8.360 nan 0.000 0.454 27 R N -0.079 120.439 120.500 0.030 0.000 2.426 27 R HA 0.280 4.648 4.340 0.047 0.000 0.263 27 R C -0.226 176.102 176.300 0.046 0.000 0.961 27 R CA 0.009 56.130 56.100 0.035 0.000 1.086 27 R CB 0.259 30.581 30.300 0.036 0.000 1.186 27 R HN 0.152 nan 8.270 nan 0.000 0.537 28 I N 0.943 121.540 120.570 0.045 0.000 2.410 28 I HA 0.256 4.454 4.170 0.047 0.000 0.286 28 I C -1.021 175.123 176.117 0.044 0.000 1.009 28 I CA -0.687 60.647 61.300 0.055 0.000 1.111 28 I CB 1.802 39.836 38.000 0.056 0.000 1.262 28 I HN 0.054 nan 8.210 nan 0.000 0.443 29 N N 3.164 121.891 118.700 0.044 0.000 2.484 29 N HA 0.635 5.403 4.740 0.047 0.000 0.269 29 N C 0.406 175.935 175.510 0.031 0.000 1.237 29 N CA -0.204 52.866 53.050 0.033 0.000 0.838 29 N CB 2.058 40.560 38.487 0.025 0.000 1.593 29 N HN 0.737 nan 8.380 nan 0.000 0.485 30 G N 1.095 109.910 108.800 0.025 0.000 3.024 30 G HA2 -0.328 3.660 3.960 0.047 0.000 0.339 30 G HA3 -0.328 3.660 3.960 0.047 0.000 0.339 30 G C 0.467 175.382 174.900 0.026 0.000 1.200 30 G CA 1.073 46.185 45.100 0.020 0.000 0.968 30 G HN 1.197 nan 8.290 nan 0.000 0.593 31 A N -0.031 122.804 122.820 0.025 0.000 2.592 31 A HA 0.697 5.045 4.320 0.047 0.000 0.290 31 A C 0.464 178.075 177.584 0.045 0.000 0.998 31 A CA 1.496 53.554 52.037 0.035 0.000 0.983 31 A CB 0.200 19.210 19.000 0.016 0.000 1.240 31 A HN 2.085 nan 8.150 nan 0.000 0.535 32 T N -2.828 111.755 114.554 0.049 0.000 2.900 32 T HA 0.637 5.015 4.350 0.047 0.000 0.303 32 T C -0.953 173.797 174.700 0.082 0.000 1.142 32 T CA -0.653 61.472 62.100 0.042 0.000 1.007 32 T CB 1.717 70.586 68.868 0.001 0.000 1.156 32 T HN 0.243 nan 8.240 nan 0.000 0.490 33 V N 2.399 122.379 119.914 0.109 0.000 2.394 33 V HA 0.343 4.491 4.120 0.047 0.000 0.282 33 V C -0.093 176.039 176.094 0.064 0.000 1.031 33 V CA -0.848 61.522 62.300 0.118 0.000 0.881 33 V CB 1.326 33.274 31.823 0.208 0.000 0.982 33 V HN 0.926 nan 8.190 nan 0.000 0.451 34 D N 3.404 123.835 120.400 0.051 0.000 2.424 34 D HA 0.303 4.972 4.640 0.047 0.000 0.244 34 D C 0.088 176.414 176.300 0.043 0.000 1.134 34 D CA 0.281 54.304 54.000 0.037 0.000 0.881 34 D CB 2.046 42.865 40.800 0.033 0.000 1.191 34 D HN 0.477 nan 8.370 nan 0.000 0.445 35 V N 0.301 120.236 119.914 0.035 0.000 3.019 35 V HA 0.732 4.880 4.120 0.047 0.000 0.317 35 V C -0.140 175.977 176.094 0.038 0.000 1.094 35 V CA -1.024 61.299 62.300 0.038 0.000 1.000 35 V CB 2.139 33.980 31.823 0.030 0.000 1.060 35 V HN 0.324 nan 8.190 nan 0.000 0.443 36 R N 1.046 121.568 120.500 0.037 0.000 2.778 36 R HA 0.725 5.093 4.340 0.047 0.000 0.277 36 R C -1.002 175.321 176.300 0.039 0.000 0.977 36 R CA -0.847 55.275 56.100 0.038 0.000 0.950 36 R CB 1.778 32.098 30.300 0.032 0.000 1.165 36 R HN 0.867 nan 8.270 nan 0.000 0.474 37 L N 1.686 122.940 121.223 0.051 0.000 2.367 37 L HA 0.436 4.804 4.340 0.047 0.000 0.275 37 L C 0.354 177.231 176.870 0.012 0.000 1.129 37 L CA 0.689 55.563 54.840 0.057 0.000 0.839 37 L CB 1.016 43.140 42.059 0.108 0.000 1.133 37 L HN 0.736 nan 8.230 nan 0.000 0.453 38 G N 2.511 111.275 108.800 -0.060 0.000 2.509 38 G HA2 0.100 4.089 3.960 0.047 0.000 0.269 38 G HA3 0.100 4.089 3.960 0.047 0.000 0.269 38 G C -0.032 174.789 174.900 -0.132 0.000 1.416 38 G CA -0.147 44.899 45.100 -0.090 0.000 1.052 38 G HN 0.703 nan 8.290 nan 0.000 0.542 39 N N -1.083 117.544 118.700 -0.122 0.000 2.365 39 N HA 0.149 4.917 4.740 0.047 0.000 0.257 39 N C -0.804 174.695 175.510 -0.019 0.000 1.287 39 N CA -0.152 52.903 53.050 0.009 0.000 0.882 39 N CB 0.154 38.682 38.487 0.068 0.000 1.250 39 N HN 0.380 nan 8.380 nan 0.000 0.507 40 K N 0.497 120.727 120.400 -0.284 0.000 2.507 40 K HA 0.363 4.712 4.320 0.047 0.000 0.252 40 K C -1.278 175.072 176.600 -0.417 0.000 0.943 40 K CA -0.495 55.690 56.287 -0.170 0.000 0.808 40 K CB 1.488 33.913 32.500 -0.124 0.000 1.142 40 K HN -0.115 nan 8.250 nan 0.000 0.426 41 F N 0.853 120.761 119.950 -0.070 0.000 2.618 41 F HA 0.612 5.166 4.527 0.046 0.000 0.332 41 F C 0.185 175.939 175.800 -0.076 0.000 1.061 41 F CA -0.932 56.978 58.000 -0.151 0.000 0.974 41 F CB 1.946 40.756 39.000 -0.317 0.000 1.310 41 F HN 0.172 nan 8.300 nan 0.000 0.491 42 R N -0.289 120.277 120.500 0.111 0.000 2.668 42 R HA 0.646 5.015 4.340 0.047 0.000 0.272 42 R C -1.224 175.122 176.300 0.076 0.000 1.019 42 R CA -0.875 55.251 56.100 0.044 0.000 0.894 42 R CB 2.605 32.838 30.300 -0.112 0.000 1.228 42 R HN 0.829 nan 8.270 nan 0.000 0.460 43 T N -1.452 113.132 114.554 0.050 0.000 2.883 43 T HA 0.664 5.042 4.350 0.047 0.000 0.284 43 T C -0.556 174.053 174.700 -0.152 0.000 1.041 43 T CA -0.695 61.492 62.100 0.144 0.000 1.007 43 T CB 0.941 69.982 68.868 0.289 0.000 1.220 43 T HN 0.195 nan 8.240 nan 0.000 0.552 44 F N 0.330 120.353 119.950 0.122 0.000 2.458 44 F HA 0.633 5.196 4.527 0.059 0.000 0.330 44 F C 0.897 176.745 175.800 0.081 0.000 1.082 44 F CA -1.140 56.910 58.000 0.082 0.000 0.995 44 F CB 1.824 40.870 39.000 0.077 0.000 1.170 44 F HN 0.363 nan 8.300 nan 0.000 0.478 45 R N 1.060 121.675 120.500 0.192 0.000 2.547 45 R HA 0.275 4.643 4.340 0.047 0.000 0.280 45 R C 0.943 177.262 176.300 0.033 0.000 1.630 45 R CA -0.388 55.789 56.100 0.129 0.000 1.470 45 R CB 0.976 31.305 30.300 0.049 0.000 1.178 45 R HN 0.954 nan 8.270 nan 0.000 0.591 46 G N 1.821 110.698 108.800 0.127 0.000 2.501 46 G HA2 -0.297 3.691 3.960 0.047 0.000 0.220 46 G HA3 -0.297 3.691 3.960 0.047 0.000 0.220 46 G C 1.279 176.193 174.900 0.024 0.000 1.114 46 G CA 0.582 45.729 45.100 0.079 0.000 0.757 46 G HN 0.737 nan 8.290 nan 0.000 0.559 47 H N 0.588 119.694 119.070 0.059 0.000 2.489 47 H HA -0.079 4.503 4.556 0.044 0.000 0.293 47 H C 1.919 177.265 175.328 0.032 0.000 1.066 47 H CA 1.573 57.646 56.048 0.042 0.000 1.305 47 H CB -0.856 28.928 29.762 0.036 0.000 1.386 47 H HN 0.380 nan 8.280 nan 0.000 0.551 48 T N -1.769 112.604 114.554 -0.303 0.000 3.113 48 T HA 0.520 4.898 4.350 0.047 0.000 0.256 48 T C 0.865 175.513 174.700 -0.086 0.000 1.131 48 T CA 0.194 62.191 62.100 -0.172 0.000 1.074 48 T CB 0.140 68.857 68.868 -0.251 0.000 0.944 48 T HN 0.594 nan 8.240 nan 0.000 0.516 49 A N -0.210 122.571 122.820 -0.066 0.000 2.515 49 A HA 0.887 5.235 4.320 0.047 0.000 0.298 49 A C 0.975 178.550 177.584 -0.015 0.000 1.059 49 A CA -0.378 51.617 52.037 -0.069 0.000 0.698 49 A CB 1.043 19.980 19.000 -0.106 0.000 1.289 49 A HN 0.201 nan 8.150 nan 0.000 0.404 50 A N 0.802 123.615 122.820 -0.012 0.000 1.984 50 A HA 0.576 4.925 4.320 0.047 0.000 0.214 50 A C 0.457 178.202 177.584 0.269 0.000 1.173 50 A CA 1.630 53.750 52.037 0.138 0.000 0.673 50 A CB -0.365 18.780 19.000 0.242 0.000 0.830 50 A HN 1.798 nan 8.150 nan 0.000 0.453 51 F N -3.878 116.080 119.950 0.014 0.000 2.877 51 F HA 0.713 5.266 4.527 0.043 0.000 0.319 51 F C -1.317 174.492 175.800 0.015 0.000 1.174 51 F CA -1.656 56.350 58.000 0.011 0.000 0.903 51 F CB 0.862 39.865 39.000 0.006 0.000 1.357 51 F HN -0.175 nan 8.300 nan 0.000 0.472 52 I N 1.614 122.278 120.570 0.156 0.000 2.389 52 I HA 0.266 4.464 4.170 0.047 0.000 0.288 52 I C -1.261 174.986 176.117 0.217 0.000 0.999 52 I CA -0.546 60.782 61.300 0.048 0.000 1.129 52 I CB 1.565 39.598 38.000 0.056 0.000 1.288 52 I HN 0.508 nan 8.210 nan 0.000 0.444 53 D N 6.905 127.393 120.400 0.147 0.000 2.380 53 D HA 0.263 4.931 4.640 0.047 0.000 0.230 53 D C 0.838 177.195 176.300 0.095 0.000 1.154 53 D CA -0.131 53.990 54.000 0.202 0.000 0.859 53 D CB 1.227 42.168 40.800 0.234 0.000 1.045 53 D HN 0.433 nan 8.370 nan 0.000 0.495 54 L N 2.320 123.594 121.223 0.085 0.000 1.988 54 L HA -0.105 4.263 4.340 0.047 0.000 0.207 54 L C 1.593 178.490 176.870 0.045 0.000 1.071 54 L CA 0.794 55.666 54.840 0.054 0.000 0.744 54 L CB -0.621 41.465 42.059 0.046 0.000 0.893 54 L HN 0.369 nan 8.230 nan 0.000 0.433 55 S N 0.169 115.897 115.700 0.047 0.000 3.729 55 S HA 0.572 5.070 4.470 0.047 0.000 0.235 55 S C -0.027 174.599 174.600 0.044 0.000 1.367 55 S CA -0.266 57.956 58.200 0.038 0.000 0.907 55 S CB -0.046 63.173 63.200 0.032 0.000 1.471 55 S HN 0.336 nan 8.310 nan 0.000 0.476 56 G N 1.961 110.786 108.800 0.041 0.000 2.687 56 G HA2 0.653 4.641 3.960 0.047 0.000 0.291 56 G HA3 0.653 4.641 3.960 0.047 0.000 0.291 56 G C -3.222 171.693 174.900 0.026 0.000 1.420 56 G CA -1.434 43.691 45.100 0.041 0.000 0.796 56 G HN 0.336 nan 8.290 nan 0.000 0.485 57 P HA 0.079 nan 4.420 nan 0.000 0.258 57 P C 0.622 177.926 177.300 0.007 0.000 1.214 57 P CA 0.076 63.185 63.100 0.014 0.000 0.872 57 P CB 1.088 32.796 31.700 0.014 0.000 0.890 58 K N 2.261 122.665 120.400 0.007 0.000 2.304 58 K HA -0.256 4.092 4.320 0.047 0.000 0.204 58 K C 0.843 177.442 176.600 -0.002 0.000 1.044 58 K CA 1.609 57.898 56.287 0.004 0.000 0.932 58 K CB 0.006 32.509 32.500 0.005 0.000 0.735 58 K HN 0.329 nan 8.250 nan 0.000 0.468 59 D N 0.551 120.950 120.400 -0.003 0.000 2.173 59 D HA -0.187 4.481 4.640 0.047 0.000 0.205 59 D C 1.583 177.875 176.300 -0.014 0.000 1.002 59 D CA 1.799 55.795 54.000 -0.007 0.000 0.881 59 D CB -0.153 40.644 40.800 -0.005 0.000 1.062 59 D HN 0.262 nan 8.370 nan 0.000 0.459 60 E N -0.219 119.970 120.200 -0.017 0.000 2.130 60 E HA -0.166 4.212 4.350 0.047 0.000 0.196 60 E C 2.201 178.775 176.600 -0.044 0.000 0.998 60 E CA 0.681 57.061 56.400 -0.034 0.000 0.806 60 E CB -0.077 29.602 29.700 -0.035 0.000 0.738 60 E HN 0.054 nan 8.360 nan 0.000 0.459 61 V N 0.419 120.315 119.914 -0.029 0.000 2.261 61 V HA -0.301 3.847 4.120 0.047 0.000 0.246 61 V C 2.377 178.458 176.094 -0.022 0.000 1.047 61 V CA 1.992 64.278 62.300 -0.024 0.000 1.015 61 V CB -0.507 31.314 31.823 -0.004 0.000 0.642 61 V HN 0.273 nan 8.190 nan 0.000 0.446 62 S N -0.608 115.083 115.700 -0.015 0.000 2.359 62 S HA -0.243 4.255 4.470 0.047 0.000 0.223 62 S C 2.108 176.694 174.600 -0.023 0.000 1.039 62 S CA 1.881 60.072 58.200 -0.014 0.000 1.042 62 S CB -0.427 62.768 63.200 -0.010 0.000 0.915 62 S HN 0.648 nan 8.310 nan 0.000 0.439 63 A N 0.888 123.692 122.820 -0.028 0.000 1.930 63 A HA 0.257 4.606 4.320 0.047 0.000 0.217 63 A C 2.346 179.901 177.584 -0.047 0.000 1.175 63 A CA 1.712 53.729 52.037 -0.034 0.000 0.627 63 A CB -1.116 17.865 19.000 -0.032 0.000 0.815 63 A HN 0.646 nan 8.150 nan 0.000 0.443 64 A N -0.108 122.676 122.820 -0.060 0.000 1.858 64 A HA -0.061 4.287 4.320 0.047 0.000 0.216 64 A C 2.089 179.640 177.584 -0.055 0.000 1.190 64 A CA 1.691 53.679 52.037 -0.080 0.000 0.617 64 A CB -0.747 18.181 19.000 -0.121 0.000 0.827 64 A HN 0.856 nan 8.150 nan 0.000 0.443 65 L N 0.087 121.289 121.223 -0.035 0.000 2.261 65 L HA -0.173 4.195 4.340 0.047 0.000 0.216 65 L C 1.753 178.602 176.870 -0.035 0.000 1.114 65 L CA 2.461 57.291 54.840 -0.017 0.000 0.777 65 L CB -0.490 41.566 42.059 -0.005 0.000 0.910 65 L HN 0.493 nan 8.230 nan 0.000 0.440 66 D N -0.789 119.588 120.400 -0.039 0.000 2.194 66 D HA -0.134 4.534 4.640 0.047 0.000 0.204 66 D C 2.106 178.376 176.300 -0.050 0.000 0.964 66 D CA 0.686 54.661 54.000 -0.042 0.000 0.846 66 D CB 0.279 41.060 40.800 -0.033 0.000 0.962 66 D HN 0.420 nan 8.370 nan 0.000 0.490 67 R N 0.222 120.688 120.500 -0.057 0.000 2.062 67 R HA -0.094 4.274 4.340 0.047 0.000 0.231 67 R C 2.562 178.811 176.300 -0.085 0.000 1.136 67 R CA 1.481 57.536 56.100 -0.075 0.000 0.948 67 R CB -0.404 29.843 30.300 -0.088 0.000 0.845 67 R HN 0.158 nan 8.270 nan 0.000 0.430 68 V N -1.368 118.510 119.914 -0.059 0.000 2.667 68 V HA 0.031 4.179 4.120 0.047 0.000 0.252 68 V C 0.960 177.016 176.094 -0.063 0.000 1.065 68 V CA 0.872 63.162 62.300 -0.017 0.000 1.083 68 V CB -0.246 31.631 31.823 0.090 0.000 0.692 68 V HN 0.069 nan 8.190 nan 0.000 0.468 69 M N 2.608 122.122 119.600 -0.145 0.000 2.188 69 M HA 0.416 4.924 4.480 0.047 0.000 0.357 69 M C 0.594 176.795 176.300 -0.166 0.000 1.204 69 M CA 0.212 55.342 55.300 -0.285 0.000 1.095 69 M CB 1.060 33.498 32.600 -0.272 0.000 1.604 69 M HN 0.632 nan 8.290 nan 0.000 0.464 70 S N 2.051 117.656 115.700 -0.158 0.000 2.580 70 S HA 0.107 4.605 4.470 0.047 0.000 0.266 70 S C -0.064 174.513 174.600 -0.038 0.000 1.354 70 S CA -0.373 57.798 58.200 -0.048 0.000 1.008 70 S CB 0.522 63.728 63.200 0.011 0.000 0.898 70 S HN 0.613 nan 8.310 nan 0.000 0.555 71 D N 0.505 120.906 120.400 0.001 0.000 2.360 71 D HA 0.179 4.848 4.640 0.047 0.000 0.242 71 D C 0.186 176.505 176.300 0.031 0.000 1.184 71 D CA -0.066 53.940 54.000 0.009 0.000 0.930 71 D CB 0.425 41.237 40.800 0.019 0.000 1.161 71 D HN 0.727 nan 8.370 nan 0.000 0.447 72 E N 0.705 120.923 120.200 0.029 0.000 2.415 72 E HA 0.129 4.507 4.350 0.047 0.000 0.263 72 E C -0.648 176.007 176.600 0.091 0.000 0.995 72 E CA -0.064 56.365 56.400 0.049 0.000 0.915 72 E CB 0.391 30.108 29.700 0.028 0.000 0.951 72 E HN 0.315 nan 8.360 nan 0.000 0.449 73 I N 5.129 125.791 120.570 0.154 0.000 2.355 73 I HA 0.206 4.405 4.170 0.047 0.000 0.288 73 I C -0.857 175.409 176.117 0.248 0.000 0.999 73 I CA -0.864 60.559 61.300 0.205 0.000 1.163 73 I CB 1.639 39.813 38.000 0.290 0.000 1.316 73 I HN 0.270 nan 8.210 nan 0.000 0.454 74 V N 7.468 127.490 119.914 0.180 0.000 2.409 74 V HA 0.394 4.542 4.120 0.047 0.000 0.291 74 V C 0.072 176.263 176.094 0.161 0.000 1.020 74 V CA -0.604 61.800 62.300 0.173 0.000 0.848 74 V CB 1.760 33.644 31.823 0.103 0.000 0.990 74 V HN 0.483 nan 8.190 nan 0.000 0.430 75 L N 4.424 125.765 121.223 0.195 0.000 2.276 75 L HA 0.453 4.821 4.340 0.047 0.000 0.286 75 L C 0.052 176.983 176.870 0.101 0.000 1.061 75 L CA -0.660 54.265 54.840 0.142 0.000 0.807 75 L CB 0.849 43.001 42.059 0.155 0.000 1.177 75 L HN 0.567 nan 8.230 nan 0.000 0.429 76 D N 3.149 123.593 120.400 0.073 0.000 2.414 76 D HA 0.032 4.700 4.640 0.047 0.000 0.242 76 D C 0.143 176.474 176.300 0.053 0.000 1.129 76 D CA -0.117 53.917 54.000 0.056 0.000 0.885 76 D CB 0.589 41.416 40.800 0.045 0.000 1.198 76 D HN 0.475 nan 8.370 nan 0.000 0.437 77 E N 0.232 120.459 120.200 0.046 0.000 3.326 77 E HA 0.017 4.395 4.350 0.047 0.000 0.285 77 E C 1.172 177.792 176.600 0.034 0.000 0.864 77 E CA 0.940 57.363 56.400 0.039 0.000 0.984 77 E CB -0.081 29.637 29.700 0.031 0.000 0.952 77 E HN 0.760 nan 8.360 nan 0.000 0.525 78 G N 2.371 111.190 108.800 0.031 0.000 2.168 78 G HA2 -0.349 3.639 3.960 0.047 0.000 0.257 78 G HA3 -0.349 3.639 3.960 0.047 0.000 0.257 78 G C -0.107 174.807 174.900 0.023 0.000 0.997 78 G CA 0.477 45.592 45.100 0.025 0.000 0.708 78 G HN 0.551 nan 8.290 nan 0.000 0.520 79 E N -0.153 120.060 120.200 0.023 0.000 2.195 79 E HA 0.670 5.048 4.350 0.047 0.000 0.271 79 E C 0.337 176.914 176.600 -0.038 0.000 0.923 79 E CA -0.158 56.249 56.400 0.012 0.000 0.790 79 E CB 1.725 31.444 29.700 0.032 0.000 1.155 79 E HN 0.514 nan 8.360 nan 0.000 0.402 80 A N 2.615 125.359 122.820 -0.126 0.000 2.269 80 A HA 0.577 4.925 4.320 0.047 0.000 0.319 80 A C -1.224 176.120 177.584 -0.400 0.000 1.110 80 A CA -0.454 51.385 52.037 -0.331 0.000 0.847 80 A CB 0.538 19.159 19.000 -0.632 0.000 1.161 80 A HN 0.611 nan 8.150 nan 0.000 0.497 81 F N 0.859 120.429 119.950 -0.634 0.000 2.426 81 F HA 0.623 5.176 4.527 0.043 0.000 0.348 81 F C -1.374 174.039 175.800 -0.646 0.000 1.124 81 F CA -0.567 57.049 58.000 -0.640 0.000 1.008 81 F CB 1.024 39.424 39.000 -1.001 0.000 1.139 81 F HN 0.509 nan 8.300 nan 0.000 0.452 82 Y N 6.930 126.853 120.300 -0.629 0.000 2.367 82 Y HA 0.439 5.015 4.550 0.043 0.000 0.342 82 Y C -0.552 174.964 175.900 -0.640 0.000 0.979 82 Y CA -0.701 57.081 58.100 -0.529 0.000 1.161 82 Y CB 1.310 39.466 38.460 -0.507 0.000 1.155 82 Y HN 0.530 nan 8.280 nan 0.000 0.503 83 L N 5.557 126.643 121.223 -0.229 0.000 2.277 83 L HA 0.391 4.759 4.340 0.047 0.000 0.284 83 L C -0.532 176.220 176.870 -0.197 0.000 1.028 83 L CA -0.250 54.556 54.840 -0.056 0.000 0.835 83 L CB -0.144 42.001 42.059 0.144 0.000 1.215 83 L HN 0.581 nan 8.230 nan 0.000 0.425 84 H N 4.685 123.769 119.070 0.023 0.000 2.551 84 H HA 0.293 4.873 4.556 0.041 0.000 0.358 84 H C -2.228 173.067 175.328 -0.055 0.000 1.151 84 H CA -1.961 54.079 56.048 -0.014 0.000 1.374 84 H CB 0.688 30.438 29.762 -0.021 0.000 1.473 84 H HN 0.410 nan 8.280 nan 0.000 0.574 85 P HA -0.065 nan 4.420 nan 0.000 0.255 85 P C 0.848 178.097 177.300 -0.085 0.000 1.161 85 P CA 1.490 64.563 63.100 -0.045 0.000 0.768 85 P CB 0.001 31.698 31.700 -0.004 0.000 0.746 86 G N 1.789 110.429 108.800 -0.267 0.000 2.157 86 G HA2 -0.183 3.805 3.960 0.047 0.000 0.239 86 G HA3 -0.183 3.805 3.960 0.047 0.000 0.239 86 G C -0.006 174.821 174.900 -0.122 0.000 0.982 86 G CA -0.404 44.566 45.100 -0.217 0.000 0.650 86 G HN 0.484 nan 8.290 nan 0.000 0.527 87 E N -0.281 119.838 120.200 -0.134 0.000 2.216 87 E HA 0.589 4.967 4.350 0.047 0.000 0.279 87 E C -0.209 176.470 176.600 0.130 0.000 0.997 87 E CA -0.817 55.623 56.400 0.066 0.000 0.817 87 E CB 2.144 31.936 29.700 0.153 0.000 1.096 87 E HN 0.337 nan 8.360 nan 0.000 0.393 88 L N 1.962 123.341 121.223 0.260 0.000 2.295 88 L HA 0.629 4.997 4.340 0.047 0.000 0.285 88 L C -0.941 176.179 176.870 0.416 0.000 1.035 88 L CA -0.243 54.788 54.840 0.317 0.000 0.806 88 L CB 1.189 43.309 42.059 0.102 0.000 1.214 88 L HN 0.551 nan 8.230 nan 0.000 0.426 89 A N 5.446 128.521 122.820 0.424 0.000 2.515 89 A HA 0.834 5.182 4.320 0.047 0.000 0.296 89 A C -1.621 176.080 177.584 0.195 0.000 1.094 89 A CA -0.687 51.598 52.037 0.414 0.000 0.718 89 A CB 1.318 20.590 19.000 0.454 0.000 1.307 89 A HN 0.683 nan 8.150 nan 0.000 0.408 90 L N 0.578 121.844 121.223 0.072 0.000 2.346 90 L HA 0.855 5.223 4.340 0.047 0.000 0.274 90 L C 0.391 177.121 176.870 -0.234 0.000 1.007 90 L CA -0.454 54.306 54.840 -0.133 0.000 0.818 90 L CB 1.770 43.766 42.059 -0.105 0.000 1.284 90 L HN 0.995 nan 8.230 nan 0.000 0.424 91 A N 2.275 124.831 122.820 -0.441 0.000 2.733 91 A HA 0.907 5.255 4.320 0.047 0.000 0.299 91 A C -1.610 175.710 177.584 -0.440 0.000 1.252 91 A CA -0.579 51.107 52.037 -0.586 0.000 0.677 91 A CB 1.992 20.604 19.000 -0.647 0.000 1.361 91 A HN 0.381 nan 8.150 nan 0.000 0.528 92 V N 0.330 120.004 119.914 -0.399 0.000 2.932 92 V HA 0.588 4.736 4.120 0.047 0.000 0.307 92 V C -0.089 175.909 176.094 -0.159 0.000 1.147 92 V CA 0.159 62.319 62.300 -0.234 0.000 0.951 92 V CB 2.298 34.004 31.823 -0.196 0.000 1.031 92 V HN 1.499 nan 8.190 nan 0.000 0.426 93 T N 3.443 117.945 114.554 -0.087 0.000 2.900 93 T HA 0.214 4.592 4.350 0.047 0.000 0.307 93 T C 0.962 175.647 174.700 -0.025 0.000 1.065 93 T CA 0.257 62.337 62.100 -0.035 0.000 1.105 93 T CB 0.967 69.830 68.868 -0.009 0.000 0.979 93 T HN 0.750 nan 8.240 nan 0.000 0.544 94 L N 0.472 121.690 121.223 -0.007 0.000 2.044 94 L HA 0.211 4.579 4.340 0.047 0.000 0.205 94 L C 0.758 177.636 176.870 0.013 0.000 1.075 94 L CA 1.499 56.339 54.840 -0.000 0.000 0.747 94 L CB -1.115 40.951 42.059 0.011 0.000 0.903 94 L HN 0.737 nan 8.230 nan 0.000 0.435 95 E N 0.397 120.612 120.200 0.026 0.000 2.338 95 E HA 0.222 4.600 4.350 0.047 0.000 0.272 95 E C -0.011 176.620 176.600 0.051 0.000 1.029 95 E CA 0.114 56.537 56.400 0.039 0.000 0.872 95 E CB 0.763 30.494 29.700 0.051 0.000 1.015 95 E HN 0.239 nan 8.360 nan 0.000 0.417 96 S N 1.697 117.427 115.700 0.049 0.000 2.601 96 S HA 0.478 4.976 4.470 0.047 0.000 0.271 96 S C -0.725 173.926 174.600 0.084 0.000 1.305 96 S CA -0.668 57.569 58.200 0.062 0.000 1.022 96 S CB 0.512 63.723 63.200 0.020 0.000 0.940 96 S HN 0.261 nan 8.310 nan 0.000 0.525 97 V N 3.329 123.316 119.914 0.122 0.000 2.668 97 V HA 0.439 4.587 4.120 0.047 0.000 0.304 97 V C -0.759 175.405 176.094 0.115 0.000 1.071 97 V CA -0.650 61.745 62.300 0.160 0.000 0.894 97 V CB 2.245 34.212 31.823 0.240 0.000 1.008 97 V HN 0.966 nan 8.190 nan 0.000 0.425 98 T N 6.475 121.069 114.554 0.067 0.000 2.815 98 T HA 0.621 4.999 4.350 0.047 0.000 0.289 98 T C -0.485 174.251 174.700 0.061 0.000 1.000 98 T CA -0.314 61.796 62.100 0.017 0.000 0.958 98 T CB 0.831 69.680 68.868 -0.030 0.000 0.944 98 T HN 0.332 nan 8.240 nan 0.000 0.442 99 L N 5.782 127.060 121.223 0.092 0.000 2.322 99 L HA 0.532 4.900 4.340 0.047 0.000 0.279 99 L C -1.828 175.095 176.870 0.087 0.000 1.036 99 L CA -2.350 52.553 54.840 0.104 0.000 0.807 99 L CB 1.542 43.679 42.059 0.130 0.000 1.226 99 L HN 0.342 nan 8.230 nan 0.000 0.433 100 P HA 0.099 nan 4.420 nan 0.000 0.279 100 P C -0.049 177.313 177.300 0.103 0.000 1.282 100 P CA -0.453 62.710 63.100 0.104 0.000 0.788 100 P CB 0.895 32.685 31.700 0.151 0.000 1.139 101 A N 0.125 122.999 122.820 0.091 0.000 2.209 101 A HA -0.066 4.282 4.320 0.047 0.000 0.212 101 A C 0.910 178.549 177.584 0.091 0.000 1.158 101 A CA 1.199 53.285 52.037 0.082 0.000 0.742 101 A CB -1.069 17.969 19.000 0.064 0.000 0.790 101 A HN 0.632 nan 8.150 nan 0.000 0.472 102 D N -1.577 118.897 120.400 0.125 0.000 2.623 102 D HA 0.386 5.054 4.640 0.047 0.000 0.252 102 D C -0.412 175.977 176.300 0.149 0.000 1.294 102 D CA -0.218 53.867 54.000 0.141 0.000 0.824 102 D CB -0.111 40.792 40.800 0.171 0.000 1.070 102 D HN 0.170 nan 8.370 nan 0.000 0.487 103 L N 0.094 121.376 121.223 0.098 0.000 2.445 103 L HA 0.599 4.967 4.340 0.047 0.000 0.262 103 L C -1.800 175.062 176.870 -0.012 0.000 0.974 103 L CA -1.031 53.824 54.840 0.025 0.000 0.822 103 L CB 2.421 44.478 42.059 -0.003 0.000 1.339 103 L HN -0.100 nan 8.230 nan 0.000 0.409 104 V N 3.537 123.399 119.914 -0.087 0.000 2.604 104 V HA 0.904 5.052 4.120 0.047 0.000 0.305 104 V C 0.114 175.948 176.094 -0.434 0.000 1.043 104 V CA 0.069 62.194 62.300 -0.291 0.000 0.888 104 V CB 1.823 33.406 31.823 -0.401 0.000 0.995 104 V HN 0.892 nan 8.190 nan 0.000 0.429 105 G N 4.724 113.217 108.800 -0.512 0.000 2.400 105 G HA2 0.548 4.536 3.960 0.047 0.000 0.301 105 G HA3 0.548 4.536 3.960 0.047 0.000 0.301 105 G C -1.577 172.807 174.900 -0.860 0.000 1.154 105 G CA -0.537 44.204 45.100 -0.598 0.000 0.852 105 G HN 0.742 nan 8.290 nan 0.000 0.511 106 W N 1.475 122.593 121.300 -0.303 0.000 2.538 106 W HA 0.481 5.168 4.660 0.045 0.000 0.322 106 W C -0.609 175.766 176.519 -0.241 0.000 1.028 106 W CA -0.917 56.296 57.345 -0.219 0.000 1.228 106 W CB 1.986 31.334 29.460 -0.188 0.000 1.356 106 W HN 0.339 nan 8.180 nan 0.000 0.452 107 L N 5.014 126.249 121.223 0.021 0.000 2.264 107 L HA 0.445 4.813 4.340 0.047 0.000 0.289 107 L C -0.413 176.512 176.870 0.092 0.000 1.044 107 L CA 0.058 54.886 54.840 -0.019 0.000 0.807 107 L CB 0.242 42.247 42.059 -0.090 0.000 1.192 107 L HN 0.310 nan 8.230 nan 0.000 0.425 108 D N 3.858 124.286 120.400 0.046 0.000 2.185 108 D HA 0.413 5.081 4.640 0.047 0.000 0.247 108 D C 0.159 176.499 176.300 0.067 0.000 1.027 108 D CA -0.195 53.847 54.000 0.069 0.000 0.861 108 D CB 1.969 42.769 40.800 0.001 0.000 1.202 108 D HN 0.724 nan 8.370 nan 0.000 0.453 109 G N 1.039 109.900 108.800 0.101 0.000 2.683 109 G HA2 0.170 4.158 3.960 0.047 0.000 0.260 109 G HA3 0.170 4.158 3.960 0.047 0.000 0.260 109 G C 0.046 174.981 174.900 0.059 0.000 1.238 109 G CA -0.524 44.633 45.100 0.095 0.000 0.934 109 G HN 0.355 nan 8.290 nan 0.000 0.534 110 R N -0.112 120.418 120.500 0.049 0.000 2.308 110 R HA 0.249 4.617 4.340 0.047 0.000 0.305 110 R C 1.293 177.607 176.300 0.024 0.000 1.053 110 R CA -0.101 56.016 56.100 0.028 0.000 0.957 110 R CB 1.446 31.758 30.300 0.020 0.000 1.022 110 R HN 0.518 nan 8.270 nan 0.000 0.461 111 S N 1.393 117.103 115.700 0.016 0.000 2.399 111 S HA -0.153 4.346 4.470 0.047 0.000 0.231 111 S C 1.849 176.456 174.600 0.012 0.000 1.022 111 S CA 1.904 60.113 58.200 0.014 0.000 0.983 111 S CB 0.021 63.224 63.200 0.006 0.000 0.803 111 S HN 0.763 nan 8.310 nan 0.000 0.480 112 S N 1.081 116.786 115.700 0.008 0.000 2.436 112 S HA 0.128 4.627 4.470 0.047 0.000 0.228 112 S C 1.827 176.427 174.600 0.000 0.000 1.014 112 S CA 0.594 58.796 58.200 0.004 0.000 0.950 112 S CB -0.604 62.597 63.200 0.002 0.000 0.784 112 S HN 0.560 nan 8.310 nan 0.000 0.504 113 L N 1.032 122.254 121.223 -0.001 0.000 2.179 113 L HA 0.147 4.515 4.340 0.047 0.000 0.208 113 L C 3.101 179.971 176.870 -0.000 0.000 1.096 113 L CA 0.993 55.826 54.840 -0.011 0.000 0.779 113 L CB -0.858 41.185 42.059 -0.026 0.000 0.922 113 L HN 0.459 nan 8.230 nan 0.000 0.443 114 A N 0.288 123.119 122.820 0.018 0.000 2.015 114 A HA -0.143 4.205 4.320 0.047 0.000 0.219 114 A C 2.336 179.935 177.584 0.025 0.000 1.163 114 A CA 0.959 53.015 52.037 0.032 0.000 0.646 114 A CB -0.399 18.628 19.000 0.045 0.000 0.806 114 A HN 0.303 nan 8.150 nan 0.000 0.448 115 R N -0.768 119.742 120.500 0.015 0.000 2.237 115 R HA 0.038 4.407 4.340 0.047 0.000 0.219 115 R C 0.720 177.025 176.300 0.008 0.000 1.080 115 R CA 0.908 57.015 56.100 0.012 0.000 0.995 115 R CB -0.248 30.056 30.300 0.007 0.000 0.875 115 R HN 0.504 nan 8.270 nan 0.000 0.462 116 L N -1.428 119.797 121.223 0.002 0.000 2.728 116 L HA 0.326 4.694 4.340 0.047 0.000 0.238 116 L C 1.115 177.982 176.870 -0.006 0.000 1.143 116 L CA 0.188 55.025 54.840 -0.004 0.000 0.937 116 L CB 1.027 43.078 42.059 -0.012 0.000 1.225 116 L HN 0.343 nan 8.230 nan 0.000 0.507 117 G N 0.197 109.001 108.800 0.006 0.000 2.316 117 G HA2 -0.245 3.744 3.960 0.047 0.000 0.203 117 G HA3 -0.245 3.744 3.960 0.047 0.000 0.203 117 G C -0.043 174.871 174.900 0.024 0.000 0.999 117 G CA -0.473 44.634 45.100 0.011 0.000 0.649 117 G HN 0.076 nan 8.290 nan 0.000 0.489 118 L N 3.648 124.876 121.223 0.008 0.000 2.623 118 L HA 0.551 4.919 4.340 0.047 0.000 0.281 118 L C 1.037 177.964 176.870 0.095 0.000 1.150 118 L CA 0.303 55.155 54.840 0.020 0.000 0.965 118 L CB -0.219 41.806 42.059 -0.055 0.000 1.303 118 L HN 0.317 nan 8.230 nan 0.000 0.467 119 M N 5.714 125.414 119.600 0.166 0.000 2.108 119 M HA 0.236 4.744 4.480 0.047 0.000 0.347 119 M C -0.170 176.297 176.300 0.279 0.000 1.326 119 M CA -0.339 55.084 55.300 0.206 0.000 1.126 119 M CB 0.828 33.562 32.600 0.225 0.000 1.606 119 M HN 0.372 nan 8.290 nan 0.000 0.462 120 V N 4.663 124.747 119.914 0.283 0.000 2.465 120 V HA 0.181 4.329 4.120 0.047 0.000 0.279 120 V C 0.341 176.562 176.094 0.212 0.000 1.045 120 V CA -0.216 62.282 62.300 0.330 0.000 0.938 120 V CB 0.415 32.485 31.823 0.412 0.000 0.986 120 V HN 0.873 nan 8.190 nan 0.000 0.467 121 H N 3.795 122.877 119.070 0.020 0.000 1.787 121 H HA -0.138 4.448 4.556 0.049 0.000 0.291 121 H C 0.256 175.496 175.328 -0.146 0.000 0.727 121 H CA 1.543 57.543 56.048 -0.080 0.000 0.990 121 H CB -0.151 29.536 29.762 -0.126 0.000 1.419 121 H HN 0.678 nan 8.280 nan 0.000 0.230 122 V N 3.534 123.460 119.914 0.020 0.000 3.605 122 V HA -0.094 4.054 4.120 0.047 0.000 0.262 122 V C 1.815 177.791 176.094 -0.196 0.000 1.741 122 V CA 0.942 63.144 62.300 -0.163 0.000 1.097 122 V CB 0.197 32.039 31.823 0.033 0.000 0.934 122 V HN 0.855 nan 8.190 nan 0.000 0.373 123 T N -0.785 113.717 114.554 -0.086 0.000 3.081 123 T HA 0.486 4.864 4.350 0.047 0.000 0.255 123 T C 0.434 175.070 174.700 -0.106 0.000 1.113 123 T CA 0.836 62.894 62.100 -0.071 0.000 1.082 123 T CB 0.157 69.013 68.868 -0.021 0.000 0.939 123 T HN 0.889 nan 8.240 nan 0.000 0.506 124 A N 0.095 122.796 122.820 -0.199 0.000 2.402 124 A HA 0.640 4.988 4.320 0.047 0.000 0.291 124 A C -0.113 177.193 177.584 -0.464 0.000 1.051 124 A CA -0.729 51.142 52.037 -0.277 0.000 0.716 124 A CB 0.859 19.726 19.000 -0.222 0.000 1.223 124 A HN 0.452 nan 8.150 nan 0.000 0.425 125 H N 1.193 120.249 119.070 -0.023 0.000 2.874 125 H HA 0.187 4.771 4.556 0.047 0.000 0.264 125 H C 0.491 175.837 175.328 0.030 0.000 1.007 125 H CA 0.277 56.352 56.048 0.045 0.000 1.207 125 H CB 0.687 30.565 29.762 0.193 0.000 1.487 125 H HN 0.616 nan 8.280 nan 0.000 0.505 126 R N 1.846 122.352 120.500 0.010 0.000 2.265 126 R HA 0.249 4.617 4.340 0.047 0.000 0.319 126 R C -0.794 175.230 176.300 -0.461 0.000 1.006 126 R CA -0.497 55.399 56.100 -0.340 0.000 0.880 126 R CB 0.535 30.656 30.300 -0.298 0.000 1.077 126 R HN -0.057 nan 8.270 nan 0.000 0.454 127 I N 3.866 124.102 120.570 -0.557 0.000 2.336 127 I HA 0.221 4.419 4.170 0.047 0.000 0.292 127 I C 0.266 176.147 176.117 -0.395 0.000 0.991 127 I CA -0.499 60.498 61.300 -0.505 0.000 1.227 127 I CB 1.226 38.981 38.000 -0.409 0.000 1.366 127 I HN 0.504 nan 8.210 nan 0.000 0.466 128 D N 7.902 128.134 120.400 -0.281 0.000 2.313 128 D HA 0.231 4.900 4.640 0.047 0.000 0.247 128 D C -2.214 174.085 176.300 -0.002 0.000 1.094 128 D CA -0.908 53.021 54.000 -0.119 0.000 0.925 128 D CB 1.292 42.115 40.800 0.038 0.000 1.188 128 D HN 0.257 nan 8.370 nan 0.000 0.430 129 P HA 0.004 nan 4.420 nan 0.000 0.261 129 P C 0.772 178.153 177.300 0.135 0.000 1.183 129 P CA 0.426 63.567 63.100 0.068 0.000 0.761 129 P CB 0.635 32.370 31.700 0.059 0.000 0.785 130 G N 2.466 111.344 108.800 0.130 0.000 2.234 130 G HA2 -0.211 3.777 3.960 0.047 0.000 0.235 130 G HA3 -0.211 3.777 3.960 0.047 0.000 0.235 130 G C 0.001 174.986 174.900 0.141 0.000 0.997 130 G CA -0.256 44.931 45.100 0.146 0.000 0.623 130 G HN 0.630 nan 8.290 nan 0.000 0.514 131 W N 1.933 123.197 121.300 -0.061 0.000 2.257 131 W HA 0.546 5.236 4.660 0.049 0.000 0.337 131 W C -0.248 176.215 176.519 -0.093 0.000 1.321 131 W CA 0.936 58.148 57.345 -0.222 0.000 1.267 131 W CB 0.989 30.226 29.460 -0.371 0.000 1.187 131 W HN 0.392 nan 8.180 nan 0.000 0.565 132 S N 4.368 119.385 115.700 -1.139 0.000 2.776 132 S HA 0.692 5.190 4.470 0.047 0.000 0.284 132 S C -0.350 173.615 174.600 -1.057 0.000 1.160 132 S CA 0.328 58.048 58.200 -0.799 0.000 1.051 132 S CB 0.439 63.407 63.200 -0.388 0.000 1.037 132 S HN 1.093 nan 8.310 nan 0.000 0.485 133 G N 2.194 110.623 108.800 -0.618 0.000 2.341 133 G HA2 0.233 4.221 3.960 0.047 0.000 0.293 133 G HA3 0.233 4.221 3.960 0.047 0.000 0.293 133 G C -0.648 174.383 174.900 0.219 0.000 1.298 133 G CA -0.398 44.561 45.100 -0.234 0.000 0.868 133 G HN 0.854 nan 8.290 nan 0.000 0.540 134 C N -0.331 119.084 119.300 0.192 0.000 2.727 134 C HA 0.487 4.975 4.460 0.047 0.000 0.401 134 C C 0.984 176.152 174.990 0.296 0.000 1.294 134 C CA 0.200 59.338 59.018 0.200 0.000 2.134 134 C CB -0.707 27.085 27.740 0.087 0.000 2.724 134 C HN 0.472 nan 8.230 nan 0.000 0.677 135 I N 2.007 122.629 120.570 0.086 0.000 2.339 135 I HA 0.222 4.420 4.170 0.047 0.000 0.290 135 I C -0.120 175.936 176.117 -0.102 0.000 0.994 135 I CA -0.265 60.983 61.300 -0.086 0.000 1.191 135 I CB 1.010 38.910 38.000 -0.167 0.000 1.343 135 I HN 0.317 nan 8.210 nan 0.000 0.458 136 V N 7.621 127.463 119.914 -0.119 0.000 2.529 136 V HA 0.080 4.228 4.120 0.047 0.000 0.292 136 V C 0.311 176.334 176.094 -0.118 0.000 1.028 136 V CA 0.143 62.373 62.300 -0.117 0.000 1.074 136 V CB 0.461 32.239 31.823 -0.075 0.000 0.958 136 V HN 0.449 nan 8.190 nan 0.000 0.481 137 L N 4.688 125.770 121.223 -0.234 0.000 2.329 137 L HA 0.756 5.124 4.340 0.047 0.000 0.279 137 L C 0.231 176.800 176.870 -0.502 0.000 1.014 137 L CA -0.515 54.119 54.840 -0.344 0.000 0.814 137 L CB 1.722 43.431 42.059 -0.583 0.000 1.257 137 L HN 0.694 nan 8.230 nan 0.000 0.424 138 A N 4.153 126.739 122.820 -0.390 0.000 2.267 138 A HA 0.694 5.042 4.320 0.047 0.000 0.315 138 A C -0.838 176.635 177.584 -0.184 0.000 1.297 138 A CA -0.351 51.475 52.037 -0.351 0.000 0.865 138 A CB 0.107 18.855 19.000 -0.421 0.000 1.165 138 A HN 0.564 nan 8.150 nan 0.000 0.513 139 F N 1.135 121.132 119.950 0.078 0.000 2.399 139 F HA 0.546 5.098 4.527 0.042 0.000 0.328 139 F C -0.151 175.770 175.800 0.202 0.000 1.084 139 F CA -0.579 57.493 58.000 0.120 0.000 1.053 139 F CB 1.376 40.440 39.000 0.108 0.000 1.209 139 F HN 0.607 nan 8.300 nan 0.000 0.502 140 Y N 2.250 122.703 120.300 0.255 0.000 2.396 140 Y HA 0.303 4.858 4.550 0.008 0.000 0.332 140 Y C -1.039 174.931 175.900 0.116 0.000 1.034 140 Y CA -1.296 56.894 58.100 0.149 0.000 1.057 140 Y CB 1.163 39.672 38.460 0.082 0.000 1.220 140 Y HN 0.527 nan 8.280 nan 0.000 0.440 141 N N 2.589 121.027 118.700 -0.436 0.000 2.408 141 N HA 0.139 4.907 4.740 0.047 0.000 0.257 141 N C -0.046 175.179 175.510 -0.474 0.000 1.064 141 N CA 0.408 53.267 53.050 -0.318 0.000 0.952 141 N CB 1.148 39.514 38.487 -0.201 0.000 1.093 141 N HN 0.659 nan 8.380 nan 0.000 0.490 142 S N 0.915 116.523 115.700 -0.153 0.000 2.554 142 S HA 0.333 4.831 4.470 0.047 0.000 0.226 142 S C 0.852 175.452 174.600 -0.000 0.000 0.980 142 S CA -0.477 57.718 58.200 -0.009 0.000 0.939 142 S CB 0.131 63.439 63.200 0.180 0.000 0.832 142 S HN 0.436 nan 8.310 nan 0.000 0.486 143 G N 1.120 109.901 108.800 -0.032 0.000 2.642 143 G HA2 0.450 4.438 3.960 0.047 0.000 0.291 143 G HA3 0.450 4.438 3.960 0.047 0.000 0.291 143 G C 0.437 175.328 174.900 -0.015 0.000 1.345 143 G CA -0.697 44.396 45.100 -0.012 0.000 1.043 143 G HN 0.064 nan 8.290 nan 0.000 0.528 144 K N -1.198 119.200 120.400 -0.004 0.000 2.098 144 K HA 0.098 4.446 4.320 0.047 0.000 0.203 144 K C 0.598 177.200 176.600 0.004 0.000 1.051 144 K CA 0.526 56.813 56.287 0.001 0.000 0.957 144 K CB -0.319 32.183 32.500 0.004 0.000 0.738 144 K HN 0.176 nan 8.250 nan 0.000 0.447 145 L N 1.485 122.710 121.223 0.002 0.000 2.375 145 L HA 0.301 4.669 4.340 0.047 0.000 0.268 145 L C -2.368 174.507 176.870 0.007 0.000 1.058 145 L CA -2.156 52.691 54.840 0.012 0.000 0.803 145 L CB 0.344 42.408 42.059 0.008 0.000 1.212 145 L HN -0.084 nan 8.230 nan 0.000 0.451 146 P HA 0.254 nan 4.420 nan 0.000 0.272 146 P C -1.198 176.082 177.300 -0.032 0.000 1.230 146 P CA -0.148 62.932 63.100 -0.034 0.000 0.788 146 P CB 0.456 32.120 31.700 -0.060 0.000 0.949 147 L N 1.059 122.239 121.223 -0.071 0.000 2.349 147 L HA 0.627 4.995 4.340 0.047 0.000 0.278 147 L C 0.184 176.992 176.870 -0.103 0.000 0.996 147 L CA -1.046 53.753 54.840 -0.067 0.000 0.825 147 L CB 1.753 43.758 42.059 -0.091 0.000 1.243 147 L HN 0.309 nan 8.230 nan 0.000 0.412 148 A N 5.404 128.159 122.820 -0.108 0.000 2.320 148 A HA 0.713 5.061 4.320 0.047 0.000 0.287 148 A C -0.491 176.970 177.584 -0.205 0.000 1.181 148 A CA -0.255 51.614 52.037 -0.280 0.000 0.831 148 A CB 0.174 19.021 19.000 -0.254 0.000 1.102 148 A HN 0.682 nan 8.150 nan 0.000 0.513 149 L N 3.645 124.743 121.223 -0.208 0.000 2.325 149 L HA 0.517 4.885 4.340 0.047 0.000 0.281 149 L C 0.126 176.967 176.870 -0.049 0.000 1.004 149 L CA -0.328 54.450 54.840 -0.105 0.000 0.823 149 L CB 1.559 43.580 42.059 -0.064 0.000 1.236 149 L HN 0.752 nan 8.230 nan 0.000 0.415 150 R N 3.387 123.882 120.500 -0.008 0.000 2.445 150 R HA 0.446 4.814 4.340 0.047 0.000 0.308 150 R C -2.559 173.795 176.300 0.091 0.000 0.961 150 R CA -2.020 54.097 56.100 0.029 0.000 0.862 150 R CB 1.575 31.873 30.300 -0.003 0.000 1.144 150 R HN 0.253 nan 8.270 nan 0.000 0.447 151 P HA -0.052 nan 4.420 nan 0.000 0.261 151 P C 0.647 177.987 177.300 0.068 0.000 1.183 151 P CA 1.087 64.259 63.100 0.121 0.000 0.761 151 P CB 0.620 32.398 31.700 0.130 0.000 0.785 152 G N 2.468 111.300 108.800 0.053 0.000 2.278 152 G HA2 -0.213 3.775 3.960 0.047 0.000 0.210 152 G HA3 -0.213 3.775 3.960 0.047 0.000 0.210 152 G C 0.238 175.158 174.900 0.033 0.000 1.000 152 G CA 0.134 45.256 45.100 0.038 0.000 0.635 152 G HN 0.653 nan 8.290 nan 0.000 0.495 153 M N 1.179 120.800 119.600 0.034 0.000 2.240 153 M HA 0.611 5.119 4.480 0.047 0.000 0.317 153 M C 0.456 176.772 176.300 0.027 0.000 1.087 153 M CA 0.036 55.350 55.300 0.023 0.000 1.176 153 M CB 0.348 32.955 32.600 0.011 0.000 1.439 153 M HN 0.062 nan 8.290 nan 0.000 0.452 154 L N 2.306 123.542 121.223 0.021 0.000 2.410 154 L HA 0.140 4.509 4.340 0.047 0.000 0.273 154 L C 0.575 177.462 176.870 0.028 0.000 1.152 154 L CA -0.032 54.823 54.840 0.026 0.000 0.855 154 L CB 0.724 42.796 42.059 0.020 0.000 1.129 154 L HN 0.810 nan 8.230 nan 0.000 0.463 155 I N 1.100 121.698 120.570 0.047 0.000 4.439 155 I HA 0.445 4.643 4.170 0.047 0.000 0.331 155 I C 0.512 176.680 176.117 0.084 0.000 1.345 155 I CA 0.191 61.534 61.300 0.072 0.000 1.193 155 I CB 0.749 38.828 38.000 0.132 0.000 1.221 155 I HN 0.597 nan 8.210 nan 0.000 0.429 156 G N 0.238 109.072 108.800 0.056 0.000 2.441 156 G HA2 0.685 4.673 3.960 0.047 0.000 0.294 156 G HA3 0.685 4.673 3.960 0.047 0.000 0.294 156 G C -1.978 172.934 174.900 0.021 0.000 1.393 156 G CA -0.066 45.061 45.100 0.046 0.000 0.796 156 G HN 0.317 nan 8.290 nan 0.000 0.494 157 A N -0.269 122.553 122.820 0.003 0.000 2.408 157 A HA 0.772 5.120 4.320 0.047 0.000 0.295 157 A C -1.145 176.401 177.584 -0.065 0.000 1.040 157 A CA -0.415 51.611 52.037 -0.017 0.000 0.707 157 A CB 1.442 20.435 19.000 -0.012 0.000 1.235 157 A HN 0.883 nan 8.150 nan 0.000 0.418 158 L N 2.737 123.894 121.223 -0.110 0.000 2.296 158 L HA 0.628 4.996 4.340 0.047 0.000 0.286 158 L C 0.448 177.058 176.870 -0.434 0.000 1.023 158 L CA -0.269 54.392 54.840 -0.298 0.000 0.812 158 L CB 1.836 43.718 42.059 -0.296 0.000 1.223 158 L HN 0.921 nan 8.230 nan 0.000 0.421 159 S N 2.808 118.206 115.700 -0.504 0.000 2.638 159 S HA 0.770 5.268 4.470 0.047 0.000 0.302 159 S C -0.962 173.252 174.600 -0.643 0.000 1.096 159 S CA -0.638 57.318 58.200 -0.407 0.000 0.953 159 S CB 1.862 65.004 63.200 -0.096 0.000 1.107 159 S HN 0.285 nan 8.310 nan 0.000 0.503 160 F N 0.187 120.130 119.950 -0.011 0.000 2.556 160 F HA 0.620 5.176 4.527 0.048 0.000 0.314 160 F C -0.063 175.685 175.800 -0.087 0.000 1.106 160 F CA -0.572 57.367 58.000 -0.102 0.000 0.911 160 F CB 2.188 41.051 39.000 -0.228 0.000 1.190 160 F HN 0.822 nan 8.300 nan 0.000 0.448 161 E N 4.467 124.737 120.200 0.116 0.000 2.244 161 E HA 0.489 4.867 4.350 0.047 0.000 0.260 161 E C -2.930 173.686 176.600 0.027 0.000 0.884 161 E CA -2.479 53.987 56.400 0.111 0.000 0.777 161 E CB 2.053 31.947 29.700 0.323 0.000 1.197 161 E HN 0.140 nan 8.360 nan 0.000 0.416 162 P HA 0.020 nan 4.420 nan 0.000 0.269 162 P C -0.520 176.827 177.300 0.078 0.000 1.209 162 P CA 0.141 63.250 63.100 0.015 0.000 0.776 162 P CB 0.542 32.285 31.700 0.072 0.000 0.876 163 L N 1.220 122.499 121.223 0.092 0.000 2.488 163 L HA 0.230 4.598 4.340 0.047 0.000 0.249 163 L C 1.745 178.670 176.870 0.092 0.000 1.151 163 L CA -0.224 54.670 54.840 0.091 0.000 0.806 163 L CB 0.104 42.211 42.059 0.081 0.000 1.261 163 L HN 0.375 nan 8.230 nan 0.000 0.484 164 S N -1.622 114.125 115.700 0.079 0.000 2.562 164 S HA 0.269 4.767 4.470 0.047 0.000 0.221 164 S C 0.519 175.159 174.600 0.066 0.000 0.975 164 S CA 0.163 58.404 58.200 0.069 0.000 0.918 164 S CB -0.096 63.139 63.200 0.058 0.000 0.772 164 S HN 0.893 nan 8.310 nan 0.000 0.531 165 G N 1.118 109.960 108.800 0.070 0.000 2.451 165 G HA2 0.497 4.485 3.960 0.047 0.000 0.292 165 G HA3 0.497 4.485 3.960 0.047 0.000 0.292 165 G C -3.548 171.393 174.900 0.069 0.000 1.427 165 G CA -1.107 44.032 45.100 0.065 0.000 0.792 165 G HN 0.028 nan 8.290 nan 0.000 0.498 166 P HA 0.441 nan 4.420 nan 0.000 0.271 166 P C 0.216 177.548 177.300 0.052 0.000 1.220 166 P CA 0.180 63.317 63.100 0.062 0.000 0.768 166 P CB 1.197 32.926 31.700 0.049 0.000 0.848 167 A N 3.771 126.625 122.820 0.056 0.000 2.511 167 A HA 0.105 4.453 4.320 0.047 0.000 0.242 167 A C 1.584 179.192 177.584 0.040 0.000 1.069 167 A CA -0.297 51.769 52.037 0.049 0.000 0.763 167 A CB -0.118 18.915 19.000 0.055 0.000 1.001 167 A HN 0.411 nan 8.150 nan 0.000 0.498 168 V N 2.857 122.790 119.914 0.033 0.000 2.453 168 V HA -0.097 4.051 4.120 0.047 0.000 0.247 168 V C 1.452 177.559 176.094 0.022 0.000 1.048 168 V CA 1.788 64.103 62.300 0.025 0.000 1.049 168 V CB -0.597 31.238 31.823 0.020 0.000 0.672 168 V HN 0.798 nan 8.190 nan 0.000 0.457 169 R N 0.588 121.103 120.500 0.025 0.000 2.868 169 R HA 0.286 4.654 4.340 0.047 0.000 0.289 169 R C -2.485 173.835 176.300 0.034 0.000 1.443 169 R CA -1.345 54.766 56.100 0.018 0.000 1.651 169 R CB 0.741 31.046 30.300 0.007 0.000 1.242 169 R HN 0.398 nan 8.270 nan 0.000 0.621 170 P HA -0.034 nan 4.420 nan 0.000 0.277 170 P C 0.342 177.708 177.300 0.111 0.000 1.276 170 P CA -0.356 62.801 63.100 0.095 0.000 0.788 170 P CB 0.799 32.554 31.700 0.091 0.000 1.114 171 Y N 1.480 121.809 120.300 0.048 0.000 2.049 171 Y HA -0.312 4.266 4.550 0.047 0.000 0.277 171 Y C 2.378 178.291 175.900 0.022 0.000 1.143 171 Y CA 3.033 61.170 58.100 0.062 0.000 1.115 171 Y CB -1.180 37.359 38.460 0.131 0.000 0.975 171 Y HN 0.406 nan 8.280 nan 0.000 0.487 172 N N 0.766 119.561 118.700 0.159 0.000 2.247 172 N HA -0.239 4.529 4.740 0.047 0.000 0.189 172 N C -0.368 175.139 175.510 -0.006 0.000 1.009 172 N CA 1.627 54.704 53.050 0.045 0.000 0.872 172 N CB -0.654 37.848 38.487 0.026 0.000 0.980 172 N HN 0.346 nan 8.380 nan 0.000 0.436 173 R N 0.016 120.512 120.500 -0.007 0.000 2.407 173 R HA 0.530 4.898 4.340 0.047 0.000 0.298 173 R C -0.228 176.051 176.300 -0.035 0.000 1.166 173 R CA -0.671 55.417 56.100 -0.019 0.000 1.006 173 R CB 1.455 31.753 30.300 -0.003 0.000 1.145 173 R HN 0.232 nan 8.270 nan 0.000 0.538 174 R N 0.000 120.465 120.500 -0.058 0.000 2.786 174 R HA 0.000 4.368 4.340 0.047 0.000 0.208 174 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 174 R CB 0.000 30.252 30.300 -0.079 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535