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 2p9i_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLSG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.924 177.300 -0.626 0.000 1.155 2 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.086 0.000 0.726 3 A N -0.655 121.514 122.820 -1.085 0.000 2.429 3 A HA 0.451 4.770 4.320 -0.001 0.000 0.242 3 A C -0.829 176.241 177.584 -0.857 0.000 1.088 3 A CA 0.310 51.497 52.037 -1.418 0.000 0.784 3 A CB -0.466 17.964 19.000 -0.951 0.000 1.038 3 A HN 0.378 nan 8.150 nan 0.000 0.501 4 Y N 0.564 120.523 120.300 -0.568 0.000 2.350 4 Y HA 0.392 4.942 4.550 -0.000 0.000 0.340 4 Y C 0.424 176.027 175.900 -0.495 0.000 1.006 4 Y CA 0.480 58.221 58.100 -0.599 0.000 1.166 4 Y CB 0.756 38.532 38.460 -1.139 0.000 1.168 4 Y HN 0.688 nan 8.280 nan 0.000 0.502 5 H N -0.300 118.724 119.070 -0.077 0.000 2.502 5 H HA 0.332 4.888 4.556 0.001 0.000 0.338 5 H C -0.167 175.293 175.328 0.221 0.000 1.155 5 H CA -0.801 55.310 56.048 0.104 0.000 1.237 5 H CB 1.438 31.197 29.762 -0.005 0.000 1.534 5 H HN 0.533 nan 8.280 nan 0.000 0.523 6 S N 0.252 116.173 115.700 0.368 0.000 2.562 6 S HA 0.089 4.559 4.470 -0.001 0.000 0.281 6 S C 0.863 175.614 174.600 0.252 0.000 1.333 6 S CA 0.026 58.422 58.200 0.327 0.000 1.052 6 S CB 0.151 63.507 63.200 0.260 0.000 0.884 6 S HN 0.758 nan 8.310 nan 0.000 0.506 7 S N 4.221 120.054 115.700 0.222 0.000 2.578 7 S HA 0.248 4.718 4.470 -0.001 0.000 0.231 7 S C 1.040 175.710 174.600 0.117 0.000 0.994 7 S CA -0.436 57.858 58.200 0.158 0.000 0.956 7 S CB -0.237 63.058 63.200 0.158 0.000 0.870 7 S HN 0.688 nan 8.310 nan 0.000 0.494 8 L N 0.568 121.864 121.223 0.121 0.000 2.554 8 L HA 0.357 4.697 4.340 -0.001 0.000 0.226 8 L C 0.972 177.889 176.870 0.078 0.000 1.137 8 L CA -0.027 54.867 54.840 0.092 0.000 0.863 8 L CB -0.395 41.720 42.059 0.094 0.000 0.985 8 L HN 0.361 nan 8.230 nan 0.000 0.451 9 M N 0.889 120.539 119.600 0.083 0.000 2.269 9 M HA 0.078 4.557 4.480 -0.001 0.000 0.350 9 M C -0.417 175.911 176.300 0.047 0.000 1.429 9 M CA 0.743 56.082 55.300 0.064 0.000 1.063 9 M CB -0.005 32.635 32.600 0.066 0.000 1.841 9 M HN -0.056 nan 8.290 nan 0.000 0.455 10 D N 5.623 126.044 120.400 0.035 0.000 2.527 10 D HA 0.365 5.005 4.640 -0.001 0.000 0.233 10 D C -2.095 174.215 176.300 0.017 0.000 1.063 10 D CA -1.252 52.763 54.000 0.025 0.000 0.880 10 D CB 2.168 42.982 40.800 0.023 0.000 1.457 10 D HN 0.316 nan 8.370 nan 0.000 0.475 11 P HA -0.085 nan 4.420 nan 0.000 0.226 11 P C 0.463 177.765 177.300 0.004 0.000 1.146 11 P CA 1.017 64.122 63.100 0.008 0.000 0.773 11 P CB 0.266 31.970 31.700 0.007 0.000 0.772 12 D N -3.592 116.811 120.400 0.004 0.000 2.479 12 D HA 0.020 4.659 4.640 -0.001 0.000 0.218 12 D C -0.239 176.058 176.300 -0.005 0.000 1.177 12 D CA 0.061 54.060 54.000 -0.001 0.000 0.830 12 D CB -0.566 40.234 40.800 -0.001 0.000 1.014 12 D HN -0.072 nan 8.370 nan 0.000 0.503 13 T N 2.187 116.741 114.554 -0.001 0.000 2.853 13 T HA 0.093 4.442 4.350 -0.001 0.000 0.298 13 T C 0.559 175.246 174.700 -0.020 0.000 0.978 13 T CA -0.120 61.976 62.100 -0.006 0.000 1.152 13 T CB 1.359 70.232 68.868 0.008 0.000 0.914 13 T HN -0.047 nan 8.240 nan 0.000 0.539 14 K N 2.568 122.944 120.400 -0.040 0.000 2.120 14 K HA 0.531 4.850 4.320 -0.001 0.000 0.245 14 K C 0.006 176.564 176.600 -0.070 0.000 1.024 14 K CA -0.433 55.820 56.287 -0.056 0.000 0.906 14 K CB 0.669 33.125 32.500 -0.073 0.000 1.051 14 K HN 0.487 nan 8.250 nan 0.000 0.491 15 L N 1.078 122.258 121.223 -0.072 0.000 2.388 15 L HA 0.508 4.848 4.340 -0.001 0.000 0.264 15 L C -0.725 176.093 176.870 -0.088 0.000 0.998 15 L CA -1.216 53.581 54.840 -0.072 0.000 0.817 15 L CB 1.821 43.855 42.059 -0.042 0.000 1.338 15 L HN 0.401 nan 8.230 nan 0.000 0.414 16 I N 2.020 122.537 120.570 -0.089 0.000 2.521 16 I HA 0.722 4.892 4.170 -0.001 0.000 0.277 16 I C 0.331 176.425 176.117 -0.039 0.000 1.054 16 I CA 0.548 61.801 61.300 -0.079 0.000 1.117 16 I CB 0.592 38.521 38.000 -0.119 0.000 1.217 16 I HN 0.805 nan 8.210 nan 0.000 0.469 17 G N 6.428 115.209 108.800 -0.031 0.000 2.509 17 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.259 17 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.259 17 G C 0.073 174.963 174.900 -0.018 0.000 1.169 17 G CA 0.411 45.501 45.100 -0.017 0.000 0.953 17 G HN 1.220 nan 8.290 nan 0.000 0.563 18 N N 0.233 118.922 118.700 -0.017 0.000 2.321 18 N HA 0.412 5.151 4.740 -0.001 0.000 0.242 18 N C 0.463 175.938 175.510 -0.057 0.000 1.141 18 N CA 0.051 53.080 53.050 -0.035 0.000 0.864 18 N CB 0.174 38.637 38.487 -0.040 0.000 1.100 18 N HN 0.679 nan 8.380 nan 0.000 0.510 19 M N 0.192 119.777 119.600 -0.025 0.000 2.528 19 M HA 0.595 5.074 4.480 -0.001 0.000 0.318 19 M C -0.320 175.990 176.300 0.017 0.000 1.195 19 M CA -1.060 54.245 55.300 0.009 0.000 1.000 19 M CB 1.921 34.575 32.600 0.090 0.000 1.615 19 M HN 0.120 nan 8.290 nan 0.000 0.469 20 A N 2.170 125.024 122.820 0.056 0.000 2.276 20 A HA 0.490 4.809 4.320 -0.001 0.000 0.300 20 A C -0.657 176.935 177.584 0.014 0.000 1.235 20 A CA -0.552 51.505 52.037 0.033 0.000 0.867 20 A CB 0.133 19.172 19.000 0.064 0.000 1.137 20 A HN 0.785 nan 8.150 nan 0.000 0.527 21 L N 4.723 125.854 121.223 -0.153 0.000 2.395 21 L HA 0.217 4.557 4.340 -0.001 0.000 0.268 21 L C -0.604 176.160 176.870 -0.176 0.000 1.223 21 L CA -0.126 54.439 54.840 -0.458 0.000 1.093 21 L CB -0.438 41.324 42.059 -0.495 0.000 1.349 21 L HN 0.516 nan 8.230 nan 0.000 0.427 22 L N 5.077 126.345 121.223 0.075 0.000 2.395 22 L HA 0.455 4.794 4.340 -0.001 0.000 0.269 22 L C -1.881 175.085 176.870 0.159 0.000 1.133 22 L CA -1.988 52.928 54.840 0.127 0.000 0.812 22 L CB 0.310 42.471 42.059 0.170 0.000 1.125 22 L HN 0.327 nan 8.230 nan 0.000 0.452 23 P HA 0.384 nan 4.420 nan 0.000 0.274 23 P C -0.819 176.546 177.300 0.109 0.000 1.231 23 P CA -0.173 62.983 63.100 0.093 0.000 0.790 23 P CB 0.743 32.476 31.700 0.055 0.000 0.951 24 I N -2.478 118.153 120.570 0.103 0.000 2.827 24 I HA 0.548 4.718 4.170 -0.001 0.000 0.298 24 I C -0.885 175.272 176.117 0.068 0.000 1.235 24 I CA -1.474 59.878 61.300 0.087 0.000 1.021 24 I CB 2.775 40.835 38.000 0.100 0.000 1.259 24 I HN 0.039 nan 8.210 nan 0.000 0.427 25 R N 3.244 123.774 120.500 0.051 0.000 2.248 25 R HA 0.579 4.918 4.340 -0.001 0.000 0.337 25 R C -0.760 175.566 176.300 0.043 0.000 1.106 25 R CA 0.075 56.196 56.100 0.035 0.000 0.959 25 R CB 0.637 30.948 30.300 0.019 0.000 1.075 25 R HN 0.812 nan 8.270 nan 0.000 0.480 26 S N 1.822 117.548 115.700 0.045 0.000 2.607 26 S HA 0.194 4.663 4.470 -0.001 0.000 0.273 26 S C -0.134 174.458 174.600 -0.013 0.000 1.148 26 S CA -0.642 57.587 58.200 0.048 0.000 0.833 26 S CB 2.085 65.379 63.200 0.155 0.000 1.130 26 S HN 0.711 nan 8.310 nan 0.000 0.470 27 Q N 0.722 120.441 119.800 -0.135 0.000 2.281 27 Q HA 0.274 4.613 4.340 -0.001 0.000 0.215 27 Q C -0.701 175.186 176.000 -0.189 0.000 0.867 27 Q CA 0.061 55.751 55.803 -0.189 0.000 0.940 27 Q CB 0.392 28.964 28.738 -0.277 0.000 1.111 27 Q HN 0.654 nan 8.270 nan 0.000 0.513 28 F N 1.764 121.734 119.950 0.033 0.000 2.410 28 F HA 0.137 4.663 4.527 -0.001 0.000 0.334 28 F C 0.814 176.637 175.800 0.038 0.000 1.134 28 F CA -0.262 57.764 58.000 0.043 0.000 1.227 28 F CB 0.628 39.653 39.000 0.042 0.000 1.194 28 F HN -0.297 nan 8.300 nan 0.000 0.571 29 K N 1.300 121.854 120.400 0.257 0.000 2.185 29 K HA 0.665 4.985 4.320 -0.001 0.000 0.271 29 K C 0.090 176.769 176.600 0.133 0.000 1.013 29 K CA -0.292 56.085 56.287 0.151 0.000 0.943 29 K CB 1.077 33.649 32.500 0.120 0.000 0.998 29 K HN 0.863 nan 8.250 nan 0.000 0.468 30 G N 1.389 110.253 108.800 0.107 0.000 2.339 30 G HA2 0.016 3.975 3.960 -0.001 0.000 0.302 30 G HA3 0.016 3.975 3.960 -0.001 0.000 0.302 30 G C -2.647 172.320 174.900 0.112 0.000 1.425 30 G CA -0.938 44.228 45.100 0.110 0.000 0.899 30 G HN 0.379 nan 8.290 nan 0.000 0.619 31 P HA 0.247 nan 4.420 nan 0.000 0.242 31 P C 0.958 178.288 177.300 0.050 0.000 1.197 31 P CA 0.984 64.120 63.100 0.060 0.000 0.765 31 P CB 0.107 31.816 31.700 0.014 0.000 0.936 32 A N 1.888 124.819 122.820 0.186 0.000 2.520 32 A HA 0.312 4.632 4.320 -0.001 0.000 0.245 32 A C -2.052 175.586 177.584 0.089 0.000 1.072 32 A CA -0.827 51.333 52.037 0.205 0.000 0.761 32 A CB -0.956 18.261 19.000 0.361 0.000 1.004 32 A HN 0.125 nan 8.150 nan 0.000 0.499 33 P HA 0.153 nan 4.420 nan 0.000 0.271 33 P C -0.220 177.107 177.300 0.046 0.000 1.233 33 P CA -0.190 62.926 63.100 0.025 0.000 0.789 33 P CB 0.452 32.155 31.700 0.005 0.000 0.951 34 R N 1.260 121.779 120.500 0.032 0.000 2.438 34 R HA 0.239 4.578 4.340 -0.001 0.000 0.287 34 R C 0.182 176.500 176.300 0.030 0.000 1.077 34 R CA -0.265 55.855 56.100 0.032 0.000 1.034 34 R CB 0.337 30.650 30.300 0.021 0.000 0.993 34 R HN 0.427 nan 8.270 nan 0.000 0.459 35 E N 1.381 121.601 120.200 0.032 0.000 2.113 35 E HA 0.083 4.433 4.350 -0.001 0.000 0.273 35 E C 0.426 177.036 176.600 0.017 0.000 0.924 35 E CA -0.380 56.037 56.400 0.028 0.000 0.764 35 E CB 1.327 31.049 29.700 0.036 0.000 1.104 35 E HN 0.633 nan 8.360 nan 0.000 0.406 36 T N 1.290 115.851 114.554 0.013 0.000 2.901 36 T HA 0.156 4.506 4.350 -0.001 0.000 0.252 36 T C 0.596 175.299 174.700 0.004 0.000 1.035 36 T CA 0.182 62.286 62.100 0.007 0.000 1.142 36 T CB -0.190 68.681 68.868 0.006 0.000 0.869 36 T HN 0.285 nan 8.240 nan 0.000 0.442 37 K N 2.517 122.921 120.400 0.006 0.000 2.505 37 K HA -0.038 4.281 4.320 -0.001 0.000 0.272 37 K C 1.492 178.090 176.600 -0.004 0.000 0.963 37 K CA 0.777 57.066 56.287 0.002 0.000 0.932 37 K CB 0.297 32.800 32.500 0.006 0.000 0.924 37 K HN 0.533 nan 8.250 nan 0.000 0.520 38 D N -0.344 120.049 120.400 -0.011 0.000 2.219 38 D HA -0.116 4.523 4.640 -0.001 0.000 0.205 38 D C 0.314 176.597 176.300 -0.028 0.000 0.970 38 D CA 1.103 55.090 54.000 -0.021 0.000 0.851 38 D CB -0.046 40.737 40.800 -0.028 0.000 0.943 38 D HN 0.577 nan 8.370 nan 0.000 0.488 39 T N -1.432 113.106 114.554 -0.027 0.000 2.894 39 T HA 0.479 4.828 4.350 -0.001 0.000 0.309 39 T C -1.298 173.395 174.700 -0.011 0.000 1.208 39 T CA -0.939 61.141 62.100 -0.034 0.000 1.016 39 T CB 2.729 71.554 68.868 -0.072 0.000 1.192 39 T HN 0.126 nan 8.240 nan 0.000 0.491 40 D N 0.661 121.060 120.400 -0.003 0.000 2.687 40 D HA 0.467 5.106 4.640 -0.001 0.000 0.264 40 D C 1.049 177.366 176.300 0.029 0.000 1.091 40 D CA -1.106 52.908 54.000 0.024 0.000 1.123 40 D CB 0.336 41.160 40.800 0.040 0.000 1.407 40 D HN 0.377 nan 8.370 nan 0.000 0.591 41 I N 0.101 120.708 120.570 0.061 0.000 2.423 41 I HA -0.190 3.980 4.170 -0.001 0.000 0.254 41 I C 1.500 177.651 176.117 0.056 0.000 1.151 41 I CA 1.354 62.701 61.300 0.077 0.000 1.421 41 I CB -0.056 38.014 38.000 0.117 0.000 1.079 41 I HN 0.388 nan 8.210 nan 0.000 0.431 42 V N 0.337 120.276 119.914 0.042 0.000 2.453 42 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 42 V C 2.175 178.276 176.094 0.012 0.000 1.048 42 V CA 1.919 64.236 62.300 0.029 0.000 1.049 42 V CB -0.807 31.033 31.823 0.027 0.000 0.672 42 V HN 0.385 nan 8.190 nan 0.000 0.457 43 D N -0.152 120.245 120.400 -0.005 0.000 2.097 43 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 43 D C 2.122 178.388 176.300 -0.058 0.000 0.984 43 D CA 1.470 55.453 54.000 -0.029 0.000 0.826 43 D CB -0.020 40.745 40.800 -0.058 0.000 0.973 43 D HN 0.549 nan 8.370 nan 0.000 0.460 44 E N 0.723 120.867 120.200 -0.094 0.000 2.049 44 E HA -0.213 4.137 4.350 -0.001 0.000 0.198 44 E C 2.057 178.539 176.600 -0.196 0.000 1.007 44 E CA 1.270 57.535 56.400 -0.225 0.000 0.809 44 E CB -0.008 29.634 29.700 -0.096 0.000 0.749 44 E HN 0.156 nan 8.360 nan 0.000 0.450 45 A N 0.892 123.707 122.820 -0.009 0.000 1.883 45 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 45 A C 2.181 179.820 177.584 0.091 0.000 1.186 45 A CA 1.605 53.682 52.037 0.067 0.000 0.624 45 A CB -0.680 18.360 19.000 0.068 0.000 0.822 45 A HN 0.359 nan 8.150 nan 0.000 0.444 46 I N -2.272 118.341 120.570 0.072 0.000 2.394 46 I HA -0.203 3.966 4.170 -0.001 0.000 0.251 46 I C 2.410 178.648 176.117 0.202 0.000 1.136 46 I CA 1.324 62.706 61.300 0.137 0.000 1.425 46 I CB -0.290 37.758 38.000 0.080 0.000 1.079 46 I HN 0.525 nan 8.210 nan 0.000 0.425 47 Y N 0.511 120.768 120.300 -0.071 0.000 2.373 47 Y HA -0.215 4.334 4.550 -0.001 0.000 0.293 47 Y C 1.897 177.750 175.900 -0.079 0.000 1.129 47 Y CA 1.420 59.441 58.100 -0.132 0.000 1.226 47 Y CB -0.111 38.160 38.460 -0.314 0.000 1.000 47 Y HN 0.110 nan 8.280 nan 0.000 0.549 48 Y N -1.959 118.282 120.300 -0.100 0.000 2.497 48 Y HA 0.007 4.556 4.550 -0.001 0.000 0.265 48 Y C 1.999 177.794 175.900 -0.174 0.000 1.111 48 Y CA -0.458 57.487 58.100 -0.259 0.000 1.288 48 Y CB -1.319 37.062 38.460 -0.133 0.000 1.082 48 Y HN 0.176 nan 8.280 nan 0.000 0.536 49 F N 1.902 121.819 119.950 -0.056 0.000 2.041 49 F HA -0.389 4.137 4.527 -0.001 0.000 0.296 49 F C 2.154 177.815 175.800 -0.231 0.000 1.147 49 F CA 2.231 60.140 58.000 -0.151 0.000 1.214 49 F CB -0.415 38.524 39.000 -0.103 0.000 0.947 49 F HN -0.108 nan 8.300 nan 0.000 0.511 50 K N -0.124 119.972 120.400 -0.507 0.000 2.173 50 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 50 K C 2.142 178.670 176.600 -0.120 0.000 1.046 50 K CA 1.383 57.273 56.287 -0.661 0.000 0.929 50 K CB -0.566 31.637 32.500 -0.495 0.000 0.720 50 K HN 0.474 nan 8.250 nan 0.000 0.453 51 A N 1.478 124.280 122.820 -0.031 0.000 1.850 51 A HA -0.082 4.238 4.320 -0.001 0.000 0.212 51 A C 1.809 179.636 177.584 0.404 0.000 1.208 51 A CA 0.960 53.153 52.037 0.260 0.000 0.609 51 A CB -0.363 18.780 19.000 0.239 0.000 0.860 51 A HN 0.161 nan 8.150 nan 0.000 0.448 52 N N 0.327 119.136 118.700 0.182 0.000 2.205 52 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 52 N C 1.634 177.247 175.510 0.173 0.000 1.015 52 N CA 1.397 54.538 53.050 0.151 0.000 0.862 52 N CB -0.605 37.723 38.487 -0.266 0.000 0.986 52 N HN 0.222 nan 8.380 nan 0.000 0.429 53 V N 0.274 120.053 119.914 -0.225 0.000 2.568 53 V HA -0.191 3.929 4.120 -0.001 0.000 0.253 53 V C 1.450 177.515 176.094 -0.048 0.000 1.072 53 V CA 1.380 63.521 62.300 -0.265 0.000 1.084 53 V CB -0.532 30.788 31.823 -0.840 0.000 0.676 53 V HN 0.136 nan 8.190 nan 0.000 0.469 54 F N -1.102 118.933 119.950 0.141 0.000 2.456 54 F HA 0.152 4.678 4.527 -0.002 0.000 0.298 54 F C 1.025 176.839 175.800 0.023 0.000 1.104 54 F CA 0.152 58.182 58.000 0.050 0.000 1.435 54 F CB -0.296 38.667 39.000 -0.061 0.000 1.078 54 F HN 0.066 nan 8.300 nan 0.000 0.546 55 F N 0.624 120.760 119.950 0.311 0.000 2.506 55 F HA 0.124 4.651 4.527 -0.000 0.000 0.351 55 F C 1.308 177.191 175.800 0.138 0.000 1.136 55 F CA 0.129 58.275 58.000 0.243 0.000 1.298 55 F CB 0.569 39.759 39.000 0.316 0.000 1.145 55 F HN -0.311 nan 8.300 nan 0.000 0.593 56 K N 0.581 121.105 120.400 0.208 0.000 2.365 56 K HA 0.162 4.482 4.320 -0.001 0.000 0.195 56 K C -0.245 176.394 176.600 0.064 0.000 1.079 56 K CA 0.358 56.690 56.287 0.076 0.000 0.979 56 K CB 0.200 32.724 32.500 0.040 0.000 0.929 56 K HN 0.392 nan 8.250 nan 0.000 0.523 57 N N -0.087 118.714 118.700 0.168 0.000 2.370 57 N HA 0.217 4.956 4.740 -0.001 0.000 0.303 57 N C -1.547 174.105 175.510 0.237 0.000 1.103 57 N CA -0.420 52.719 53.050 0.148 0.000 0.848 57 N CB 1.798 40.360 38.487 0.125 0.000 1.235 57 N HN -0.083 nan 8.380 nan 0.000 0.496 58 Y N 0.195 120.511 120.300 0.028 0.000 2.358 58 Y HA 0.094 4.643 4.550 -0.001 0.000 0.324 58 Y C -0.710 175.250 175.900 0.099 0.000 1.123 58 Y CA -0.725 57.407 58.100 0.054 0.000 1.067 58 Y CB 1.301 39.760 38.460 -0.002 0.000 1.230 58 Y HN 0.495 nan 8.280 nan 0.000 0.429 59 E N 6.647 126.814 120.200 -0.055 0.000 2.194 59 E HA 0.265 4.615 4.350 -0.001 0.000 0.284 59 E C -0.762 175.914 176.600 0.127 0.000 1.035 59 E CA -0.562 55.853 56.400 0.025 0.000 0.836 59 E CB 0.639 30.291 29.700 -0.081 0.000 1.070 59 E HN 0.560 nan 8.360 nan 0.000 0.401 60 I N 6.124 126.807 120.570 0.187 0.000 2.406 60 I HA -0.003 4.166 4.170 -0.001 0.000 0.293 60 I C 0.959 177.139 176.117 0.106 0.000 1.101 60 I CA 0.498 61.928 61.300 0.218 0.000 1.334 60 I CB 0.493 38.581 38.000 0.146 0.000 1.421 60 I HN 0.699 nan 8.210 nan 0.000 0.513 61 K N 4.181 124.649 120.400 0.114 0.000 2.121 61 K HA 0.124 4.444 4.320 -0.001 0.000 0.203 61 K C 0.458 177.085 176.600 0.044 0.000 1.041 61 K CA 0.545 56.841 56.287 0.015 0.000 0.969 61 K CB 0.349 32.795 32.500 -0.090 0.000 0.799 61 K HN 0.548 nan 8.250 nan 0.000 0.456 62 N N 0.336 119.091 118.700 0.091 0.000 2.545 62 N HA 0.049 4.789 4.740 -0.001 0.000 0.289 62 N C 0.295 175.849 175.510 0.073 0.000 1.279 62 N CA -0.236 52.857 53.050 0.071 0.000 0.824 62 N CB 1.248 39.785 38.487 0.083 0.000 1.395 62 N HN 0.028 nan 8.380 nan 0.000 0.526 63 E N -0.179 120.048 120.200 0.044 0.000 2.418 63 E HA -0.023 4.327 4.350 -0.001 0.000 0.197 63 E C 1.148 177.784 176.600 0.060 0.000 1.026 63 E CA 0.366 56.779 56.400 0.021 0.000 0.862 63 E CB -0.195 29.507 29.700 0.003 0.000 0.799 63 E HN 0.581 nan 8.360 nan 0.000 0.518 64 A N 2.174 125.050 122.820 0.094 0.000 1.969 64 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 64 A C 1.767 179.455 177.584 0.172 0.000 1.169 64 A CA 1.407 53.522 52.037 0.130 0.000 0.635 64 A CB -0.215 18.865 19.000 0.133 0.000 0.810 64 A HN 0.020 nan 8.150 nan 0.000 0.445 65 D N -0.231 120.289 120.400 0.201 0.000 2.178 65 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 65 D C 2.122 178.548 176.300 0.209 0.000 0.980 65 D CA 0.876 55.045 54.000 0.281 0.000 0.842 65 D CB -0.303 40.761 40.800 0.440 0.000 0.948 65 D HN 0.439 nan 8.370 nan 0.000 0.472 66 R N 0.086 120.651 120.500 0.108 0.000 2.120 66 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 66 R C 2.168 178.624 176.300 0.260 0.000 1.123 66 R CA 1.147 57.253 56.100 0.009 0.000 0.975 66 R CB -0.386 29.691 30.300 -0.372 0.000 0.866 66 R HN 0.150 nan 8.270 nan 0.000 0.446 67 T N 1.725 116.415 114.554 0.227 0.000 2.812 67 T HA -0.084 4.266 4.350 -0.001 0.000 0.264 67 T C 1.744 176.606 174.700 0.271 0.000 1.042 67 T CA 0.733 62.998 62.100 0.276 0.000 1.140 67 T CB -0.188 68.825 68.868 0.241 0.000 0.870 67 T HN 0.073 nan 8.240 nan 0.000 0.445 68 L N 1.168 122.522 121.223 0.217 0.000 2.079 68 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 68 L C 2.056 179.005 176.870 0.131 0.000 1.081 68 L CA 1.518 56.462 54.840 0.172 0.000 0.752 68 L CB -0.645 41.526 42.059 0.187 0.000 0.896 68 L HN 0.272 nan 8.230 nan 0.000 0.433 69 I N -1.965 118.711 120.570 0.176 0.000 2.252 69 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 69 I C 2.336 178.612 176.117 0.264 0.000 1.102 69 I CA 1.379 62.812 61.300 0.221 0.000 1.385 69 I CB -0.446 37.727 38.000 0.287 0.000 1.064 69 I HN 0.317 nan 8.210 nan 0.000 0.414 70 Y N 1.825 122.266 120.300 0.236 0.000 2.128 70 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 70 Y C 2.354 178.307 175.900 0.090 0.000 1.154 70 Y CA 1.779 59.978 58.100 0.164 0.000 1.149 70 Y CB -0.276 38.303 38.460 0.197 0.000 0.976 70 Y HN 0.033 nan 8.280 nan 0.000 0.505 71 I N -0.978 119.667 120.570 0.126 0.000 2.226 71 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 71 I C 2.213 178.324 176.117 -0.011 0.000 1.100 71 I CA 1.733 63.055 61.300 0.036 0.000 1.374 71 I CB -0.810 37.243 38.000 0.089 0.000 1.057 71 I HN 0.208 nan 8.210 nan 0.000 0.413 72 T N 1.563 116.116 114.554 -0.003 0.000 2.684 72 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 72 T C 1.977 176.697 174.700 0.032 0.000 1.036 72 T CA 1.336 63.428 62.100 -0.013 0.000 1.148 72 T CB -0.350 68.321 68.868 -0.330 0.000 0.863 72 T HN 0.247 nan 8.240 nan 0.000 0.436 73 L N -0.443 120.787 121.223 0.012 0.000 2.083 73 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 73 L C 2.393 179.171 176.870 -0.153 0.000 1.083 73 L CA 1.477 56.303 54.840 -0.024 0.000 0.752 73 L CB -0.553 41.444 42.059 -0.105 0.000 0.899 73 L HN 0.268 nan 8.230 nan 0.000 0.433 74 Y N 0.672 120.731 120.300 -0.401 0.000 2.242 74 Y HA -0.192 4.357 4.550 -0.001 0.000 0.291 74 Y C 2.353 178.057 175.900 -0.327 0.000 1.137 74 Y CA 1.099 58.915 58.100 -0.473 0.000 1.181 74 Y CB -0.185 37.934 38.460 -0.568 0.000 0.989 74 Y HN 0.021 nan 8.280 nan 0.000 0.527 75 I N -0.893 119.457 120.570 -0.366 0.000 2.194 75 I HA -0.397 3.772 4.170 -0.001 0.000 0.246 75 I C 2.448 178.256 176.117 -0.515 0.000 1.093 75 I CA 1.658 62.641 61.300 -0.529 0.000 1.355 75 I CB -0.599 36.999 38.000 -0.670 0.000 1.046 75 I HN 0.114 nan 8.210 nan 0.000 0.413 76 S N 0.245 115.775 115.700 -0.282 0.000 2.359 76 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 76 S C 1.917 176.403 174.600 -0.190 0.000 1.035 76 S CA 1.238 59.375 58.200 -0.105 0.000 1.018 76 S CB -0.260 62.971 63.200 0.051 0.000 0.876 76 S HN 0.417 nan 8.310 nan 0.000 0.448 77 E N 0.767 120.784 120.200 -0.305 0.000 2.058 77 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 77 E C 2.385 178.789 176.600 -0.326 0.000 0.997 77 E CA 0.983 57.210 56.400 -0.289 0.000 0.801 77 E CB -0.778 28.678 29.700 -0.407 0.000 0.746 77 E HN 0.515 nan 8.360 nan 0.000 0.450 78 C N 0.702 119.673 119.300 -0.549 0.000 2.413 78 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 78 C C 2.921 177.767 174.990 -0.241 0.000 1.228 78 C CA 0.497 59.264 59.018 -0.420 0.000 1.731 78 C CB -1.271 26.163 27.740 -0.510 0.000 2.042 78 C HN 0.374 nan 8.230 nan 0.000 0.468 79 L N 0.659 121.746 121.223 -0.228 0.000 2.079 79 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 79 L C 2.598 179.433 176.870 -0.059 0.000 1.081 79 L CA 1.621 56.394 54.840 -0.111 0.000 0.752 79 L CB -0.667 41.377 42.059 -0.024 0.000 0.896 79 L HN 0.415 nan 8.230 nan 0.000 0.433 80 K N -0.204 120.161 120.400 -0.059 0.000 2.152 80 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 80 K C 2.129 178.716 176.600 -0.023 0.000 1.048 80 K CA 1.226 57.498 56.287 -0.026 0.000 0.933 80 K CB -0.036 32.453 32.500 -0.018 0.000 0.721 80 K HN 0.037 nan 8.250 nan 0.000 0.447 81 K N 0.497 120.874 120.400 -0.039 0.000 2.099 81 K HA 0.044 4.364 4.320 -0.001 0.000 0.203 81 K C 1.668 178.267 176.600 -0.001 0.000 1.047 81 K CA 0.463 56.742 56.287 -0.013 0.000 0.963 81 K CB -0.051 32.443 32.500 -0.010 0.000 0.759 81 K HN -0.116 nan 8.250 nan 0.000 0.451 82 L N 1.889 123.097 121.223 -0.025 0.000 2.187 82 L HA -0.118 4.222 4.340 -0.001 0.000 0.213 82 L C 2.275 179.120 176.870 -0.042 0.000 1.100 82 L CA 1.577 56.410 54.840 -0.011 0.000 0.765 82 L CB -0.922 41.074 42.059 -0.106 0.000 0.904 82 L HN 0.397 nan 8.230 nan 0.000 0.437 83 Q N -0.459 119.315 119.800 -0.043 0.000 2.197 83 Q HA -0.229 4.111 4.340 -0.001 0.000 0.207 83 Q C 1.101 177.094 176.000 -0.012 0.000 0.984 83 Q CA 1.446 57.229 55.803 -0.034 0.000 0.869 83 Q CB 0.211 28.939 28.738 -0.016 0.000 0.906 83 Q HN 0.254 nan 8.270 nan 0.000 0.426 84 K N -0.518 119.889 120.400 0.012 0.000 2.373 84 K HA 0.177 4.497 4.320 -0.001 0.000 0.202 84 K C -0.118 176.516 176.600 0.058 0.000 1.025 84 K CA -0.065 56.239 56.287 0.027 0.000 1.115 84 K CB 0.252 32.764 32.500 0.021 0.000 0.858 84 K HN 0.153 nan 8.250 nan 0.000 0.525 85 C N 2.024 121.382 119.300 0.097 0.000 2.601 85 C HA 0.181 4.641 4.460 -0.001 0.000 0.409 85 C C 0.980 176.085 174.990 0.192 0.000 1.293 85 C CA -0.496 58.621 59.018 0.164 0.000 2.101 85 C CB -0.480 27.439 27.740 0.299 0.000 2.639 85 C HN 0.417 nan 8.230 nan 0.000 0.592 86 N N 1.256 120.042 118.700 0.143 0.000 2.458 86 N HA 0.281 5.021 4.740 -0.001 0.000 0.274 86 N C -0.718 174.857 175.510 0.108 0.000 1.242 86 N CA -0.034 53.091 53.050 0.125 0.000 0.904 86 N CB 0.314 38.842 38.487 0.069 0.000 1.206 86 N HN 0.837 nan 8.380 nan 0.000 0.510 87 S N -2.251 113.527 115.700 0.130 0.000 2.751 87 S HA 0.102 4.572 4.470 -0.001 0.000 0.289 87 S C 0.207 174.520 174.600 -0.480 0.000 0.965 87 S CA -1.088 57.077 58.200 -0.057 0.000 0.855 87 S CB 1.113 64.273 63.200 -0.067 0.000 1.068 87 S HN 0.097 nan 8.310 nan 0.000 0.462 88 K N 1.547 121.463 120.400 -0.807 0.000 2.032 88 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 88 K C 2.206 178.386 176.600 -0.701 0.000 1.048 88 K CA 2.366 57.816 56.287 -1.396 0.000 0.927 88 K CB -0.601 31.445 32.500 -0.756 0.000 0.712 88 K HN 0.789 nan 8.250 nan 0.000 0.441 89 S N 0.557 116.038 115.700 -0.366 0.000 2.374 89 S HA -0.300 4.170 4.470 -0.001 0.000 0.227 89 S C 2.164 176.669 174.600 -0.159 0.000 1.037 89 S CA 1.614 59.691 58.200 -0.205 0.000 1.024 89 S CB -0.585 62.536 63.200 -0.131 0.000 0.861 89 S HN 0.529 nan 8.310 nan 0.000 0.456 90 Q N 1.514 121.223 119.800 -0.152 0.000 2.084 90 Q HA -0.061 4.279 4.340 -0.001 0.000 0.202 90 Q C 2.309 178.288 176.000 -0.036 0.000 0.978 90 Q CA 1.630 57.394 55.803 -0.065 0.000 0.844 90 Q CB -0.955 27.767 28.738 -0.026 0.000 0.898 90 Q HN 0.711 nan 8.270 nan 0.000 0.426 91 G N 0.405 109.153 108.800 -0.086 0.000 2.448 91 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 91 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 91 G C 0.994 175.913 174.900 0.032 0.000 1.127 91 G CA 0.863 46.001 45.100 0.063 0.000 0.766 91 G HN 0.490 nan 8.290 nan 0.000 0.552 92 E N 0.243 120.414 120.200 -0.048 0.000 2.152 92 E HA -0.038 4.312 4.350 -0.001 0.000 0.192 92 E C 2.409 179.048 176.600 0.066 0.000 0.983 92 E CA 0.437 56.843 56.400 0.011 0.000 0.818 92 E CB 0.030 29.712 29.700 -0.030 0.000 0.758 92 E HN 0.183 nan 8.360 nan 0.000 0.467 93 K N 1.383 121.806 120.400 0.038 0.000 1.985 93 K HA -0.141 4.179 4.320 -0.001 0.000 0.210 93 K C 1.926 178.602 176.600 0.127 0.000 1.047 93 K CA 1.237 57.566 56.287 0.071 0.000 0.932 93 K CB -0.287 32.233 32.500 0.033 0.000 0.716 93 K HN 0.207 nan 8.250 nan 0.000 0.439 94 E N 0.126 120.381 120.200 0.092 0.000 2.409 94 E HA -0.116 4.234 4.350 -0.001 0.000 0.198 94 E C 1.763 178.420 176.600 0.095 0.000 1.024 94 E CA 0.428 56.883 56.400 0.091 0.000 0.861 94 E CB -0.047 29.695 29.700 0.069 0.000 0.788 94 E HN 0.073 nan 8.360 nan 0.000 0.521 95 M N -0.540 119.123 119.600 0.106 0.000 2.349 95 M HA -0.074 4.406 4.480 -0.001 0.000 0.266 95 M C 1.766 178.129 176.300 0.106 0.000 1.076 95 M CA 1.098 56.454 55.300 0.094 0.000 1.126 95 M CB -0.182 32.469 32.600 0.085 0.000 1.392 95 M HN 0.143 nan 8.290 nan 0.000 0.440 96 Y N -0.145 120.176 120.300 0.035 0.000 2.184 96 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 96 Y C 2.063 177.975 175.900 0.020 0.000 1.129 96 Y CA 2.149 60.258 58.100 0.016 0.000 1.144 96 Y CB -0.710 37.781 38.460 0.050 0.000 0.995 96 Y HN 0.179 nan 8.280 nan 0.000 0.513 97 T N 2.191 116.783 114.554 0.064 0.000 2.665 97 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 97 T C 1.931 176.600 174.700 -0.052 0.000 1.035 97 T CA 1.591 63.687 62.100 -0.007 0.000 1.151 97 T CB -0.664 68.253 68.868 0.082 0.000 0.862 97 T HN 0.277 nan 8.240 nan 0.000 0.438 98 L N 1.207 122.450 121.223 0.034 0.000 2.046 98 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 98 L C 2.733 179.721 176.870 0.197 0.000 1.077 98 L CA 2.152 57.079 54.840 0.145 0.000 0.747 98 L CB -1.615 40.552 42.059 0.180 0.000 0.896 98 L HN 0.416 nan 8.230 nan 0.000 0.432 99 G N -0.159 108.665 108.800 0.040 0.000 2.448 99 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 99 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 99 G C 1.515 176.314 174.900 -0.168 0.000 1.127 99 G CA 0.434 45.478 45.100 -0.092 0.000 0.766 99 G HN 0.311 nan 8.290 nan 0.000 0.552 100 I N 1.641 122.054 120.570 -0.260 0.000 2.353 100 I HA -0.022 4.147 4.170 -0.001 0.000 0.248 100 I C 2.022 178.071 176.117 -0.113 0.000 1.119 100 I CA 0.726 61.876 61.300 -0.250 0.000 1.417 100 I CB -1.400 36.396 38.000 -0.341 0.000 1.078 100 I HN 0.194 nan 8.210 nan 0.000 0.421 101 T N 1.276 115.783 114.554 -0.078 0.000 2.946 101 T HA -0.118 4.232 4.350 -0.001 0.000 0.311 101 T C 0.552 175.181 174.700 -0.118 0.000 1.063 101 T CA -0.120 61.895 62.100 -0.142 0.000 1.139 101 T CB -0.209 68.491 68.868 -0.280 0.000 0.994 101 T HN 0.314 nan 8.240 nan 0.000 0.547 102 N N 3.947 122.563 118.700 -0.140 0.000 2.739 102 N HA 0.135 4.875 4.740 -0.001 0.000 0.266 102 N C -0.641 174.825 175.510 -0.074 0.000 1.168 102 N CA -0.532 52.482 53.050 -0.059 0.000 1.055 102 N CB -0.172 38.285 38.487 -0.050 0.000 1.393 102 N HN 0.480 nan 8.380 nan 0.000 0.514 103 F N 2.966 122.938 119.950 0.037 0.000 2.450 103 F HA 0.221 4.748 4.527 -0.001 0.000 0.339 103 F C -1.188 174.672 175.800 0.101 0.000 1.146 103 F CA -1.419 56.631 58.000 0.083 0.000 1.267 103 F CB 0.212 39.289 39.000 0.128 0.000 1.178 103 F HN 0.376 nan 8.300 nan 0.000 0.585 104 P HA 0.179 nan 4.420 nan 0.000 0.272 104 P C -0.734 176.743 177.300 0.296 0.000 1.223 104 P CA 0.027 63.277 63.100 0.250 0.000 0.784 104 P CB 0.886 32.738 31.700 0.253 0.000 0.923 105 I N -1.872 118.735 120.570 0.061 0.000 3.023 105 I HA 0.618 4.787 4.170 -0.001 0.000 0.312 105 I C -2.787 172.921 176.117 -0.683 0.000 1.056 105 I CA -3.754 57.391 61.300 -0.259 0.000 1.033 105 I CB 1.467 39.353 38.000 -0.189 0.000 1.233 105 I HN -0.011 nan 8.210 nan 0.000 0.462 106 P HA 0.053 nan 4.420 nan 0.000 0.259 106 P C 0.667 177.760 177.300 -0.346 0.000 1.163 106 P CA 1.744 64.225 63.100 -1.032 0.000 0.760 106 P CB 0.325 31.682 31.700 -0.571 0.000 0.762 107 G N 2.302 111.022 108.800 -0.132 0.000 2.279 107 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.223 107 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.223 107 G C 0.067 174.979 174.900 0.021 0.000 1.015 107 G CA -0.367 44.721 45.100 -0.020 0.000 0.621 107 G HN 0.533 nan 8.290 nan 0.000 0.506 108 E N 1.407 121.621 120.200 0.023 0.000 2.314 108 E HA 0.463 4.813 4.350 -0.001 0.000 0.262 108 E C -2.631 174.035 176.600 0.110 0.000 1.093 108 E CA -1.874 54.561 56.400 0.059 0.000 0.908 108 E CB 1.070 30.800 29.700 0.051 0.000 1.091 108 E HN 0.120 nan 8.360 nan 0.000 0.425 109 P HA 0.134 nan 4.420 nan 0.000 0.282 109 P C 0.282 177.639 177.300 0.096 0.000 1.262 109 P CA 0.405 63.553 63.100 0.081 0.000 0.773 109 P CB 0.933 32.664 31.700 0.052 0.000 0.879 110 G N 2.994 111.856 108.800 0.103 0.000 2.481 110 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.200 110 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.200 110 G C -0.178 174.798 174.900 0.126 0.000 1.012 110 G CA -0.647 44.513 45.100 0.100 0.000 0.676 110 G HN 0.483 nan 8.290 nan 0.000 0.488 111 F N 5.199 125.167 119.950 0.030 0.000 2.506 111 F HA 0.495 5.020 4.527 -0.002 0.000 0.371 111 F C -0.263 175.533 175.800 -0.007 0.000 1.078 111 F CA -1.497 56.510 58.000 0.012 0.000 1.195 111 F CB 1.291 40.287 39.000 -0.008 0.000 1.099 111 F HN -0.013 nan 8.300 nan 0.000 0.548 112 P HA -0.091 nan 4.420 nan 0.000 0.234 112 P C 0.144 177.236 177.300 -0.347 0.000 1.167 112 P CA 1.203 64.071 63.100 -0.387 0.000 0.763 112 P CB 0.238 31.730 31.700 -0.347 0.000 0.835 113 L N -0.454 120.482 121.223 -0.480 0.000 3.186 113 L HA 0.306 4.645 4.340 -0.001 0.000 0.317 113 L C 1.127 178.173 176.870 0.293 0.000 1.296 113 L CA -0.351 54.451 54.840 -0.063 0.000 0.870 113 L CB -0.004 42.030 42.059 -0.041 0.000 1.302 113 L HN -0.263 nan 8.230 nan 0.000 0.590 114 N N 1.444 120.336 118.700 0.320 0.000 2.417 114 N HA -0.165 4.574 4.740 -0.001 0.000 0.187 114 N C 1.735 177.387 175.510 0.238 0.000 1.027 114 N CA 1.416 54.663 53.050 0.329 0.000 0.891 114 N CB 0.299 38.922 38.487 0.228 0.000 0.956 114 N HN 0.527 nan 8.380 nan 0.000 0.442 115 A N -0.131 122.807 122.820 0.197 0.000 2.123 115 A HA 0.145 4.464 4.320 -0.001 0.000 0.214 115 A C 2.101 179.789 177.584 0.173 0.000 1.152 115 A CA 0.288 52.415 52.037 0.150 0.000 0.728 115 A CB 0.037 19.101 19.000 0.107 0.000 0.814 115 A HN 0.173 nan 8.150 nan 0.000 0.464 116 I N -2.336 118.394 120.570 0.267 0.000 3.172 116 I HA 0.089 4.258 4.170 -0.001 0.000 0.278 116 I C -0.117 176.147 176.117 0.245 0.000 1.174 116 I CA 0.115 61.567 61.300 0.254 0.000 1.445 116 I CB 0.071 38.253 38.000 0.304 0.000 1.175 116 I HN 0.166 nan 8.210 nan 0.000 0.447 117 Y N 1.778 122.189 120.300 0.186 0.000 2.313 117 Y HA 0.526 5.077 4.550 0.002 0.000 0.332 117 Y C 0.639 176.572 175.900 0.055 0.000 1.071 117 Y CA -1.502 56.681 58.100 0.137 0.000 1.169 117 Y CB 0.658 39.227 38.460 0.182 0.000 1.192 117 Y HN -0.041 nan 8.280 nan 0.000 0.487 118 A N 4.502 127.396 122.820 0.123 0.000 2.440 118 A HA 0.264 4.584 4.320 -0.001 0.000 0.251 118 A C 0.281 177.886 177.584 0.035 0.000 1.089 118 A CA -0.727 51.348 52.037 0.063 0.000 0.779 118 A CB 0.086 19.102 19.000 0.026 0.000 1.022 118 A HN 0.764 nan 8.150 nan 0.000 0.492 119 K N 3.696 124.106 120.400 0.016 0.000 2.237 119 K HA 0.276 4.596 4.320 -0.001 0.000 0.270 119 K C -2.274 174.312 176.600 -0.024 0.000 1.015 119 K CA -1.478 54.797 56.287 -0.021 0.000 0.949 119 K CB 0.505 32.999 32.500 -0.009 0.000 0.976 119 K HN 0.493 nan 8.250 nan 0.000 0.472 120 P HA -0.044 nan 4.420 nan 0.000 0.263 120 P C -0.324 176.963 177.300 -0.021 0.000 1.195 120 P CA 0.169 63.249 63.100 -0.033 0.000 0.762 120 P CB 1.083 32.758 31.700 -0.041 0.000 0.799 121 A N 3.923 126.733 122.820 -0.016 0.000 2.121 121 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 121 A C 0.795 178.373 177.584 -0.010 0.000 1.154 121 A CA 1.207 53.237 52.037 -0.011 0.000 0.679 121 A CB -0.804 18.190 19.000 -0.009 0.000 0.795 121 A HN 0.821 nan 8.150 nan 0.000 0.458 122 N N -4.209 114.484 118.700 -0.013 0.000 3.179 122 N HA 0.293 5.032 4.740 -0.001 0.000 0.250 122 N C -0.159 175.343 175.510 -0.013 0.000 1.507 122 N CA -0.353 52.690 53.050 -0.011 0.000 0.883 122 N CB 0.498 38.980 38.487 -0.010 0.000 1.435 122 N HN -0.212 nan 8.380 nan 0.000 0.532 123 K N -0.069 120.325 120.400 -0.010 0.000 2.103 123 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 123 K C 1.684 178.277 176.600 -0.011 0.000 1.048 123 K CA 1.914 58.195 56.287 -0.010 0.000 0.930 123 K CB -0.198 32.297 32.500 -0.007 0.000 0.716 123 K HN 0.652 nan 8.250 nan 0.000 0.444 124 Q N 0.265 120.058 119.800 -0.011 0.000 2.016 124 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 124 Q C 1.953 177.944 176.000 -0.015 0.000 0.978 124 Q CA 1.722 57.518 55.803 -0.011 0.000 0.833 124 Q CB -0.158 28.573 28.738 -0.011 0.000 0.895 124 Q HN 0.452 nan 8.270 nan 0.000 0.427 125 E N 0.340 120.529 120.200 -0.018 0.000 2.118 125 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 125 E C 1.790 178.375 176.600 -0.024 0.000 0.992 125 E CA 1.310 57.696 56.400 -0.023 0.000 0.804 125 E CB -0.074 29.612 29.700 -0.024 0.000 0.741 125 E HN 0.452 nan 8.360 nan 0.000 0.458 126 D N 0.420 120.806 120.400 -0.023 0.000 2.092 126 D HA -0.201 4.439 4.640 -0.001 0.000 0.193 126 D C 1.630 177.917 176.300 -0.021 0.000 0.994 126 D CA 1.213 55.197 54.000 -0.026 0.000 0.828 126 D CB 0.136 40.923 40.800 -0.022 0.000 0.963 126 D HN 0.256 nan 8.370 nan 0.000 0.450 127 E N -0.013 120.179 120.200 -0.014 0.000 2.110 127 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 127 E C 2.396 178.995 176.600 -0.001 0.000 0.988 127 E CA 0.597 56.993 56.400 -0.007 0.000 0.804 127 E CB 0.148 29.846 29.700 -0.004 0.000 0.745 127 E HN 0.192 nan 8.360 nan 0.000 0.458 128 V N 1.681 121.593 119.914 -0.003 0.000 2.307 128 V HA -0.287 3.833 4.120 -0.001 0.000 0.245 128 V C 2.424 178.532 176.094 0.023 0.000 1.045 128 V CA 1.896 64.199 62.300 0.004 0.000 1.024 128 V CB -0.424 31.390 31.823 -0.015 0.000 0.651 128 V HN 0.327 nan 8.190 nan 0.000 0.449 129 M N -0.053 119.549 119.600 0.004 0.000 2.080 129 M HA -0.243 4.236 4.480 -0.001 0.000 0.260 129 M C 2.492 178.791 176.300 -0.001 0.000 1.068 129 M CA 1.984 57.291 55.300 0.012 0.000 1.109 129 M CB -0.249 32.331 32.600 -0.035 0.000 1.342 129 M HN 0.203 nan 8.290 nan 0.000 0.405 130 R N 0.169 120.656 120.500 -0.022 0.000 2.091 130 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 130 R C 2.310 178.599 176.300 -0.018 0.000 1.136 130 R CA 1.554 57.636 56.100 -0.030 0.000 0.959 130 R CB -0.789 29.500 30.300 -0.020 0.000 0.856 130 R HN 0.528 nan 8.270 nan 0.000 0.437 131 A N 0.651 123.479 122.820 0.012 0.000 1.902 131 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 131 A C 2.002 179.620 177.584 0.058 0.000 1.181 131 A CA 1.139 53.193 52.037 0.028 0.000 0.623 131 A CB -0.678 18.348 19.000 0.043 0.000 0.818 131 A HN 0.416 nan 8.150 nan 0.000 0.443 132 Y N 0.038 120.301 120.300 -0.062 0.000 2.242 132 Y HA -0.119 4.430 4.550 -0.001 0.000 0.291 132 Y C 1.859 177.701 175.900 -0.097 0.000 1.137 132 Y CA 1.299 59.361 58.100 -0.065 0.000 1.181 132 Y CB -0.308 38.111 38.460 -0.067 0.000 0.989 132 Y HN 0.189 nan 8.280 nan 0.000 0.527 133 L N 0.490 121.581 121.223 -0.219 0.000 2.056 133 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 133 L C 2.658 179.382 176.870 -0.243 0.000 1.078 133 L CA 2.046 56.682 54.840 -0.340 0.000 0.749 133 L CB -1.427 40.435 42.059 -0.328 0.000 0.901 133 L HN 0.345 nan 8.230 nan 0.000 0.433 134 Q N -0.775 118.924 119.800 -0.168 0.000 2.050 134 Q HA -0.275 4.064 4.340 -0.001 0.000 0.202 134 Q C 2.275 178.133 176.000 -0.236 0.000 0.980 134 Q CA 1.851 57.546 55.803 -0.179 0.000 0.840 134 Q CB -0.109 28.560 28.738 -0.115 0.000 0.898 134 Q HN 0.574 nan 8.270 nan 0.000 0.424 135 Q N 0.056 119.753 119.800 -0.172 0.000 2.096 135 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 135 Q C 2.142 178.024 176.000 -0.197 0.000 0.982 135 Q CA 1.529 57.255 55.803 -0.129 0.000 0.850 135 Q CB -0.112 28.624 28.738 -0.003 0.000 0.901 135 Q HN 0.501 nan 8.270 nan 0.000 0.422 136 L N -0.033 121.010 121.223 -0.301 0.000 2.046 136 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 136 L C 2.727 179.436 176.870 -0.269 0.000 1.077 136 L CA 1.336 56.005 54.840 -0.284 0.000 0.747 136 L CB -0.419 41.418 42.059 -0.371 0.000 0.896 136 L HN 0.233 nan 8.230 nan 0.000 0.432 137 R N -0.542 119.705 120.500 -0.422 0.000 2.073 137 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 137 R C 2.370 178.475 176.300 -0.325 0.000 1.134 137 R CA 1.130 56.815 56.100 -0.690 0.000 0.952 137 R CB -0.301 29.424 30.300 -0.958 0.000 0.850 137 R HN 0.421 nan 8.270 nan 0.000 0.433 138 Q N 0.539 120.081 119.800 -0.430 0.000 2.050 138 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 138 Q C 2.008 177.780 176.000 -0.380 0.000 0.980 138 Q CA 1.435 56.833 55.803 -0.676 0.000 0.840 138 Q CB -0.203 27.615 28.738 -1.533 0.000 0.898 138 Q HN 0.239 nan 8.270 nan 0.000 0.424 139 E N 0.214 120.337 120.200 -0.129 0.000 2.072 139 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 139 E C 1.907 178.565 176.600 0.097 0.000 0.985 139 E CA 1.657 58.169 56.400 0.186 0.000 0.801 139 E CB -0.210 29.598 29.700 0.180 0.000 0.750 139 E HN 0.259 nan 8.360 nan 0.000 0.452 140 T N -0.566 114.009 114.554 0.035 0.000 2.643 140 T HA -0.125 4.224 4.350 -0.001 0.000 0.264 140 T C 1.761 176.485 174.700 0.041 0.000 1.045 140 T CA 1.588 63.717 62.100 0.047 0.000 1.155 140 T CB -0.921 68.010 68.868 0.105 0.000 0.863 140 T HN 0.427 nan 8.240 nan 0.000 0.420 141 G N 1.244 110.103 108.800 0.097 0.000 2.442 141 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 141 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 141 G C 1.536 176.460 174.900 0.039 0.000 1.141 141 G CA 0.872 46.000 45.100 0.047 0.000 0.763 141 G HN 0.390 nan 8.290 nan 0.000 0.554 142 L N 0.528 121.810 121.223 0.099 0.000 2.005 142 L HA 0.072 4.412 4.340 -0.001 0.000 0.207 142 L C 2.910 179.814 176.870 0.056 0.000 1.072 142 L CA 1.709 56.629 54.840 0.132 0.000 0.744 142 L CB -0.545 41.679 42.059 0.274 0.000 0.895 142 L HN 0.132 nan 8.230 nan 0.000 0.433 143 R N -0.835 119.688 120.500 0.038 0.000 2.120 143 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 143 R C 2.319 178.572 176.300 -0.079 0.000 1.123 143 R CA 1.377 57.471 56.100 -0.009 0.000 0.975 143 R CB -0.508 29.789 30.300 -0.004 0.000 0.866 143 R HN 0.393 nan 8.270 nan 0.000 0.446 144 L N -0.064 121.080 121.223 -0.132 0.000 2.083 144 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 144 L C 2.427 179.151 176.870 -0.243 0.000 1.083 144 L CA 0.968 55.632 54.840 -0.294 0.000 0.752 144 L CB -0.334 41.516 42.059 -0.349 0.000 0.899 144 L HN 0.363 nan 8.230 nan 0.000 0.433 145 C N 0.159 119.421 119.300 -0.064 0.000 2.422 145 C HA -0.167 4.293 4.460 -0.001 0.000 0.279 145 C C 2.636 177.694 174.990 0.112 0.000 1.305 145 C CA 1.199 60.279 59.018 0.102 0.000 1.757 145 C CB -0.871 26.911 27.740 0.070 0.000 1.962 145 C HN 0.595 nan 8.230 nan 0.000 0.499 146 E N 0.240 120.446 120.200 0.010 0.000 2.418 146 E HA -0.133 4.217 4.350 -0.001 0.000 0.197 146 E C 1.596 178.199 176.600 0.005 0.000 1.026 146 E CA 0.914 57.326 56.400 0.019 0.000 0.862 146 E CB -0.062 29.640 29.700 0.003 0.000 0.799 146 E HN 0.540 nan 8.360 nan 0.000 0.518 147 K N 0.430 120.769 120.400 -0.102 0.000 2.240 147 K HA 0.090 4.410 4.320 -0.001 0.000 0.202 147 K C 2.245 178.682 176.600 -0.272 0.000 1.053 147 K CA 0.694 56.887 56.287 -0.157 0.000 0.973 147 K CB -0.033 32.265 32.500 -0.336 0.000 0.924 147 K HN 0.018 nan 8.250 nan 0.000 0.477 148 V N 1.425 121.019 119.914 -0.533 0.000 2.427 148 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 148 V C 0.944 176.852 176.094 -0.311 0.000 1.051 148 V CA 1.236 63.194 62.300 -0.570 0.000 1.048 148 V CB -0.445 30.968 31.823 -0.683 0.000 0.666 148 V HN 0.002 nan 8.190 nan 0.000 0.456 149 F N 0.639 120.552 119.950 -0.061 0.000 2.404 149 F HA 0.394 4.920 4.527 -0.001 0.000 0.345 149 F C 0.428 176.254 175.800 0.044 0.000 1.110 149 F CA -1.176 56.828 58.000 0.007 0.000 1.130 149 F CB 0.210 39.203 39.000 -0.013 0.000 1.129 149 F HN 0.066 nan 8.300 nan 0.000 0.500 150 D N 4.490 125.023 120.400 0.221 0.000 2.344 150 D HA 0.152 4.791 4.640 -0.001 0.000 0.244 150 D C -1.626 174.765 176.300 0.151 0.000 1.134 150 D CA -1.145 52.958 54.000 0.171 0.000 0.930 150 D CB 0.347 41.239 40.800 0.154 0.000 1.175 150 D HN 0.247 nan 8.370 nan 0.000 0.437 151 P HA -0.173 nan 4.420 nan 0.000 0.219 151 P C -0.154 177.192 177.300 0.076 0.000 1.145 151 P CA 1.133 64.281 63.100 0.080 0.000 0.813 151 P CB 0.170 31.909 31.700 0.065 0.000 0.771 152 Q N 0.344 120.199 119.800 0.092 0.000 2.571 152 Q HA 0.151 4.491 4.340 -0.001 0.000 0.222 152 Q C 0.206 176.275 176.000 0.115 0.000 1.167 152 Q CA -0.231 55.622 55.803 0.084 0.000 0.966 152 Q CB -0.215 28.570 28.738 0.078 0.000 1.274 152 Q HN 0.312 nan 8.270 nan 0.000 0.552 153 N N 1.482 120.244 118.700 0.104 0.000 2.202 153 N HA -0.141 4.599 4.740 -0.001 0.000 0.228 153 N C 0.630 176.232 175.510 0.154 0.000 1.340 153 N CA 0.394 53.526 53.050 0.137 0.000 0.865 153 N CB 0.301 38.798 38.487 0.018 0.000 1.062 153 N HN 0.506 nan 8.380 nan 0.000 0.452 154 D N -0.965 119.540 120.400 0.174 0.000 3.039 154 D HA -0.189 4.450 4.640 -0.001 0.000 0.222 154 D C -1.153 175.250 176.300 0.172 0.000 1.179 154 D CA 1.249 55.341 54.000 0.153 0.000 0.880 154 D CB -0.965 39.884 40.800 0.081 0.000 1.115 154 D HN 0.558 nan 8.370 nan 0.000 0.416 155 K N 0.069 120.614 120.400 0.241 0.000 2.764 155 K HA 0.391 4.710 4.320 -0.001 0.000 0.239 155 K C -2.833 173.793 176.600 0.044 0.000 1.048 155 K CA -1.473 54.893 56.287 0.133 0.000 1.057 155 K CB 2.304 34.869 32.500 0.110 0.000 1.251 155 K HN -0.045 nan 8.250 nan 0.000 0.524 156 P HA 0.011 nan 4.420 nan 0.000 0.276 156 P C -0.193 177.016 177.300 -0.152 0.000 1.235 156 P CA -0.272 62.543 63.100 -0.476 0.000 0.772 156 P CB 1.162 32.571 31.700 -0.484 0.000 0.871 157 S N 2.936 118.605 115.700 -0.052 0.000 2.544 157 S HA -0.039 4.431 4.470 -0.001 0.000 0.290 157 S C 1.403 176.071 174.600 0.113 0.000 1.276 157 S CA -0.214 58.074 58.200 0.146 0.000 1.075 157 S CB 0.010 63.431 63.200 0.368 0.000 0.849 157 S HN 0.455 nan 8.310 nan 0.000 0.494 158 K N 3.721 124.096 120.400 -0.042 0.000 2.442 158 K HA -0.089 4.231 4.320 -0.001 0.000 0.198 158 K C 0.829 177.279 176.600 -0.250 0.000 1.042 158 K CA 1.057 57.220 56.287 -0.207 0.000 0.958 158 K CB -0.193 32.075 32.500 -0.387 0.000 0.766 158 K HN 0.744 nan 8.250 nan 0.000 0.474 159 W N -0.475 120.892 121.300 0.112 0.000 3.077 159 W HA 0.104 4.763 4.660 -0.001 0.000 0.245 159 W C 0.830 177.419 176.519 0.116 0.000 1.316 159 W CA -0.442 56.955 57.345 0.087 0.000 1.537 159 W CB 0.002 29.496 29.460 0.057 0.000 1.131 159 W HN 0.144 nan 8.180 nan 0.000 0.695 160 W N -2.105 119.390 121.300 0.326 0.000 3.178 160 W HA 0.045 4.704 4.660 -0.001 0.000 0.241 160 W C 2.289 178.977 176.519 0.281 0.000 1.122 160 W CA 0.625 58.162 57.345 0.319 0.000 1.595 160 W CB -0.532 28.980 29.460 0.087 0.000 0.918 160 W HN -0.474 nan 8.180 nan 0.000 0.700 161 T N 0.413 115.158 114.554 0.318 0.000 2.881 161 T HA -0.249 4.100 4.350 -0.001 0.000 0.270 161 T C 1.672 176.430 174.700 0.098 0.000 1.068 161 T CA 1.718 63.908 62.100 0.149 0.000 1.131 161 T CB -0.790 68.095 68.868 0.027 0.000 0.871 161 T HN 0.393 nan 8.240 nan 0.000 0.479 162 C N 0.580 119.894 119.300 0.023 0.000 2.419 162 C HA 0.012 4.472 4.460 -0.001 0.000 0.283 162 C C 2.079 176.956 174.990 -0.188 0.000 1.373 162 C CA -0.148 58.773 59.018 -0.162 0.000 1.781 162 C CB -2.183 25.351 27.740 -0.343 0.000 1.886 162 C HN 0.426 nan 8.230 nan 0.000 0.520 163 F N 0.675 120.648 119.950 0.038 0.000 2.780 163 F HA 0.130 4.657 4.527 -0.001 0.000 0.299 163 F C 2.446 178.274 175.800 0.047 0.000 1.146 163 F CA 0.742 58.760 58.000 0.030 0.000 1.428 163 F CB -0.682 38.405 39.000 0.144 0.000 1.115 163 F HN 0.137 nan 8.300 nan 0.000 0.583 164 V N 0.839 120.870 119.914 0.195 0.000 2.439 164 V HA -0.338 3.781 4.120 -0.001 0.000 0.253 164 V C 1.947 178.080 176.094 0.066 0.000 1.074 164 V CA 2.163 64.532 62.300 0.115 0.000 1.076 164 V CB -0.288 31.570 31.823 0.060 0.000 0.664 164 V HN 0.322 nan 8.190 nan 0.000 0.461 165 K N -0.848 119.571 120.400 0.031 0.000 2.400 165 K HA 0.146 4.466 4.320 -0.001 0.000 0.194 165 K C 0.924 177.523 176.600 -0.002 0.000 1.033 165 K CA -0.041 56.248 56.287 0.005 0.000 1.021 165 K CB 0.157 32.645 32.500 -0.019 0.000 0.808 165 K HN 0.420 nan 8.250 nan 0.000 0.505 166 R N 1.343 121.842 120.500 -0.002 0.000 2.459 166 R HA 0.205 4.544 4.340 -0.001 0.000 0.281 166 R C -0.415 175.890 176.300 0.008 0.000 1.050 166 R CA -0.051 56.023 56.100 -0.043 0.000 1.055 166 R CB 0.933 31.128 30.300 -0.174 0.000 1.045 166 R HN 0.061 nan 8.270 nan 0.000 0.495 167 Q N 2.640 122.443 119.800 0.004 0.000 2.309 167 Q HA 0.192 4.531 4.340 -0.001 0.000 0.270 167 Q C -1.121 174.932 176.000 0.089 0.000 1.023 167 Q CA -0.746 55.086 55.803 0.048 0.000 0.758 167 Q CB 1.848 30.597 28.738 0.019 0.000 1.247 167 Q HN 0.411 nan 8.270 nan 0.000 0.455 168 F N 4.124 124.048 119.950 -0.044 0.000 2.612 168 F HA -0.060 4.466 4.527 -0.001 0.000 0.389 168 F C 0.931 176.724 175.800 -0.012 0.000 1.055 168 F CA 0.819 58.799 58.000 -0.033 0.000 1.232 168 F CB 0.099 39.075 39.000 -0.041 0.000 1.044 168 F HN 0.840 nan 8.300 nan 0.000 0.560 169 M N 4.174 123.566 119.600 -0.348 0.000 2.762 169 M HA -0.430 4.049 4.480 -0.001 0.000 0.190 169 M C 0.586 176.792 176.300 -0.157 0.000 0.586 169 M CA 1.168 56.264 55.300 -0.341 0.000 0.620 169 M CB -1.750 30.498 32.600 -0.587 0.000 2.269 169 M HN 0.774 nan 8.290 nan 0.000 0.563 170 N N -0.938 117.716 118.700 -0.078 0.000 2.714 170 N HA -0.135 4.605 4.740 -0.001 0.000 0.250 170 N C -0.314 175.161 175.510 -0.058 0.000 1.117 170 N CA 1.395 54.417 53.050 -0.046 0.000 0.719 170 N CB -0.366 38.099 38.487 -0.037 0.000 1.081 170 N HN 0.508 nan 8.380 nan 0.000 0.557 171 K N 0.142 120.495 120.400 -0.079 0.000 2.245 171 K HA 0.678 4.998 4.320 -0.001 0.000 0.234 171 K C 0.220 176.783 176.600 -0.061 0.000 1.021 171 K CA -0.486 55.746 56.287 -0.092 0.000 0.898 171 K CB 2.076 34.485 32.500 -0.151 0.000 1.163 171 K HN 0.054 nan 8.250 nan 0.000 0.459 172 S N 0.150 115.801 115.700 -0.082 0.000 2.535 172 S HA 0.327 4.796 4.470 -0.001 0.000 0.272 172 S C 0.318 174.875 174.600 -0.072 0.000 1.149 172 S CA -0.632 57.536 58.200 -0.054 0.000 0.888 172 S CB 0.665 63.855 63.200 -0.017 0.000 1.110 172 S HN 0.520 nan 8.310 nan 0.000 0.463 173 L N 2.839 124.029 121.223 -0.056 0.000 2.395 173 L HA 0.108 4.448 4.340 -0.001 0.000 0.218 173 L C 1.862 178.848 176.870 0.192 0.000 1.130 173 L CA 0.654 55.496 54.840 0.003 0.000 0.826 173 L CB -0.130 41.853 42.059 -0.126 0.000 0.941 173 L HN 0.582 nan 8.230 nan 0.000 0.451 174 S N -0.839 114.954 115.700 0.154 0.000 2.524 174 S HA 0.178 4.648 4.470 -0.001 0.000 0.216 174 S C 0.854 175.497 174.600 0.072 0.000 0.987 174 S CA 0.272 58.566 58.200 0.156 0.000 0.909 174 S CB 0.422 63.704 63.200 0.136 0.000 0.781 174 S HN 0.463 nan 8.310 nan 0.000 0.521 175 G N 0.000 108.823 108.800 0.038 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 175 G CA 0.000 45.108 45.100 0.012 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925