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 1lia_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVV NSDSKAAYVS GSDLQALKTF INDGNKRLDA VNYIVSNSSC DATA SEQUENCE IVSDAISGMI CENPGLITPG GNXXCYTNRR MAACLRDGEI ILRYVSYALL DATA SEQUENCE AGDASVLEDR CLNGLKETYI ALGVPTNSTV RAVSIMKAAA VCFISNTVEV DATA SEQUENCE IEGDCSALAS EVASYCDRVV AAVS 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 2.778 124.002 121.223 0.001 0.000 2.469 2 L HA 0.795 5.135 4.340 -0.001 0.000 0.256 2 L C -1.095 175.784 176.870 0.016 0.000 1.006 2 L CA -0.876 53.968 54.840 0.006 0.000 0.832 2 L CB 2.515 44.577 42.059 0.005 0.000 1.421 2 L HN 0.777 nan 8.230 nan 0.000 0.410 3 D N 0.080 120.495 120.400 0.025 0.000 2.689 3 D HA 0.558 5.197 4.640 -0.001 0.000 0.255 3 D C 0.739 177.039 176.300 -0.000 0.000 1.113 3 D CA -0.113 53.911 54.000 0.039 0.000 1.115 3 D CB 0.951 41.796 40.800 0.075 0.000 1.334 3 D HN 0.475 nan 8.370 nan 0.000 0.621 4 A N -0.774 122.000 122.820 -0.078 0.000 1.908 4 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 4 A C 1.936 179.347 177.584 -0.288 0.000 1.181 4 A CA 1.311 53.180 52.037 -0.281 0.000 0.627 4 A CB -1.131 17.395 19.000 -0.790 0.000 0.818 4 A HN 0.494 nan 8.150 nan 0.000 0.445 5 F N 0.871 120.667 119.950 -0.255 0.000 2.149 5 F HA -0.103 4.424 4.527 -0.000 0.000 0.294 5 F C 2.957 178.695 175.800 -0.105 0.000 1.095 5 F CA 1.569 59.464 58.000 -0.176 0.000 1.276 5 F CB -0.488 38.415 39.000 -0.161 0.000 1.023 5 F HN 0.311 nan 8.300 nan 0.000 0.480 6 S N -0.011 115.749 115.700 0.101 0.000 2.447 6 S HA -0.184 4.285 4.470 -0.001 0.000 0.233 6 S C 2.002 176.608 174.600 0.010 0.000 1.006 6 S CA 0.793 59.016 58.200 0.037 0.000 0.957 6 S CB -0.500 62.712 63.200 0.020 0.000 0.773 6 S HN 0.205 nan 8.310 nan 0.000 0.507 7 R N 1.355 121.852 120.500 -0.004 0.000 2.083 7 R HA 0.034 4.374 4.340 -0.001 0.000 0.237 7 R C 2.103 178.391 176.300 -0.021 0.000 1.137 7 R CA 1.703 57.794 56.100 -0.016 0.000 0.951 7 R CB -1.108 29.175 30.300 -0.028 0.000 0.851 7 R HN 0.373 nan 8.270 nan 0.000 0.434 8 V N 0.214 120.109 119.914 -0.033 0.000 2.358 8 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 8 V C 2.239 178.328 176.094 -0.008 0.000 1.047 8 V CA 1.666 63.949 62.300 -0.029 0.000 1.035 8 V CB -0.279 31.512 31.823 -0.053 0.000 0.658 8 V HN 0.432 nan 8.190 nan 0.000 0.452 9 V N -2.049 117.867 119.914 0.003 0.000 2.591 9 V HA -0.086 4.034 4.120 -0.001 0.000 0.249 9 V C 2.189 178.275 176.094 -0.014 0.000 1.053 9 V CA 1.642 63.939 62.300 -0.005 0.000 1.068 9 V CB -0.430 31.390 31.823 -0.005 0.000 0.689 9 V HN 0.261 nan 8.190 nan 0.000 0.462 10 V N 1.983 121.891 119.914 -0.011 0.000 2.287 10 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 10 V C 2.680 178.767 176.094 -0.011 0.000 1.053 10 V CA 2.725 65.018 62.300 -0.012 0.000 1.027 10 V CB -1.199 30.619 31.823 -0.009 0.000 0.646 10 V HN 0.595 nan 8.190 nan 0.000 0.447 11 N N 0.034 118.729 118.700 -0.009 0.000 2.244 11 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 11 N C 2.038 177.545 175.510 -0.005 0.000 1.016 11 N CA 1.621 54.667 53.050 -0.007 0.000 0.866 11 N CB -0.339 38.144 38.487 -0.007 0.000 0.980 11 N HN 0.405 nan 8.380 nan 0.000 0.430 12 S N 0.335 116.031 115.700 -0.006 0.000 2.428 12 S HA -0.097 4.372 4.470 -0.001 0.000 0.230 12 S C 1.470 176.061 174.600 -0.015 0.000 1.014 12 S CA 0.696 58.893 58.200 -0.003 0.000 0.957 12 S CB -0.126 63.073 63.200 -0.001 0.000 0.784 12 S HN 0.397 nan 8.310 nan 0.000 0.499 13 D N 1.754 122.138 120.400 -0.026 0.000 2.144 13 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 13 D C 2.120 178.408 176.300 -0.021 0.000 0.978 13 D CA 1.511 55.491 54.000 -0.034 0.000 0.833 13 D CB -0.086 40.692 40.800 -0.037 0.000 0.961 13 D HN 0.427 nan 8.370 nan 0.000 0.470 14 S N -0.706 114.986 115.700 -0.013 0.000 2.402 14 S HA -0.164 4.305 4.470 -0.001 0.000 0.229 14 S C 1.868 176.467 174.600 -0.002 0.000 1.021 14 S CA 0.870 59.066 58.200 -0.007 0.000 0.974 14 S CB -0.290 62.907 63.200 -0.005 0.000 0.800 14 S HN 0.053 nan 8.310 nan 0.000 0.484 15 K N 1.818 122.219 120.400 0.002 0.000 2.444 15 K HA 0.470 4.790 4.320 -0.001 0.000 0.193 15 K C 0.656 177.264 176.600 0.014 0.000 1.024 15 K CA 0.420 56.713 56.287 0.009 0.000 1.077 15 K CB -0.790 31.717 32.500 0.012 0.000 0.833 15 K HN 0.599 nan 8.250 nan 0.000 0.517 16 A N -0.952 121.872 122.820 0.006 0.000 2.739 16 A HA -0.079 4.241 4.320 -0.001 0.000 0.296 16 A C 0.170 177.778 177.584 0.040 0.000 1.488 16 A CA 0.838 52.880 52.037 0.008 0.000 0.746 16 A CB -2.173 16.837 19.000 0.016 0.000 1.047 16 A HN 0.508 nan 8.150 nan 0.000 0.477 17 A N -0.356 122.485 122.820 0.035 0.000 2.355 17 A HA 0.753 5.073 4.320 -0.001 0.000 0.317 17 A C -0.253 177.388 177.584 0.095 0.000 1.094 17 A CA -0.616 51.479 52.037 0.096 0.000 0.764 17 A CB 0.633 19.676 19.000 0.072 0.000 1.230 17 A HN 0.903 nan 8.150 nan 0.000 0.448 18 Y N 0.714 121.016 120.300 0.003 0.000 2.385 18 Y HA 0.267 4.817 4.550 -0.001 0.000 0.346 18 Y C 0.954 176.858 175.900 0.006 0.000 1.270 18 Y CA 0.094 58.197 58.100 0.005 0.000 1.472 18 Y CB 0.576 39.039 38.460 0.005 0.000 1.354 18 Y HN 0.389 nan 8.280 nan 0.000 0.611 19 V N 2.698 122.707 119.914 0.159 0.000 2.470 19 V HA 0.105 4.225 4.120 -0.001 0.000 0.276 19 V C 0.169 176.320 176.094 0.095 0.000 1.040 19 V CA -0.688 61.669 62.300 0.095 0.000 1.008 19 V CB -0.099 31.768 31.823 0.073 0.000 0.990 19 V HN 0.816 nan 8.190 nan 0.000 0.477 20 S N 4.020 119.759 115.700 0.066 0.000 2.592 20 S HA 0.344 4.814 4.470 -0.001 0.000 0.271 20 S C 1.525 176.144 174.600 0.032 0.000 1.326 20 S CA -0.058 58.169 58.200 0.045 0.000 1.024 20 S CB 1.453 64.674 63.200 0.035 0.000 0.921 20 S HN 0.936 nan 8.310 nan 0.000 0.527 21 G N 0.955 109.769 108.800 0.024 0.000 2.469 21 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.220 21 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.220 21 G C 1.553 176.463 174.900 0.015 0.000 1.136 21 G CA 1.007 46.119 45.100 0.019 0.000 0.759 21 G HN 0.741 nan 8.290 nan 0.000 0.562 22 S N -0.434 115.274 115.700 0.012 0.000 2.395 22 S HA -0.053 4.417 4.470 -0.001 0.000 0.225 22 S C 2.039 176.640 174.600 0.002 0.000 1.027 22 S CA 1.257 59.461 58.200 0.007 0.000 0.965 22 S CB -0.257 62.947 63.200 0.006 0.000 0.812 22 S HN 0.318 nan 8.310 nan 0.000 0.482 23 D N 1.238 121.640 120.400 0.003 0.000 2.117 23 D HA -0.009 4.631 4.640 -0.001 0.000 0.198 23 D C 1.887 178.179 176.300 -0.015 0.000 0.982 23 D CA 0.797 54.792 54.000 -0.008 0.000 0.828 23 D CB -0.302 40.498 40.800 0.000 0.000 0.967 23 D HN 0.349 nan 8.370 nan 0.000 0.464 24 L N 0.374 121.601 121.223 0.007 0.000 2.261 24 L HA -0.178 4.161 4.340 -0.001 0.000 0.216 24 L C 2.383 179.260 176.870 0.011 0.000 1.114 24 L CA 0.941 55.791 54.840 0.018 0.000 0.777 24 L CB -0.109 41.971 42.059 0.034 0.000 0.910 24 L HN 0.061 nan 8.230 nan 0.000 0.440 25 Q N -1.207 118.596 119.800 0.005 0.000 2.376 25 Q HA -0.004 4.336 4.340 -0.001 0.000 0.206 25 Q C 2.262 178.262 176.000 -0.001 0.000 0.921 25 Q CA 0.739 56.546 55.803 0.008 0.000 0.911 25 Q CB 0.198 28.942 28.738 0.009 0.000 1.032 25 Q HN 0.513 nan 8.270 nan 0.000 0.510 26 A N 0.384 123.194 122.820 -0.018 0.000 1.969 26 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 26 A C 1.830 179.383 177.584 -0.052 0.000 1.169 26 A CA 0.882 52.902 52.037 -0.028 0.000 0.635 26 A CB -0.397 18.576 19.000 -0.045 0.000 0.810 26 A HN 0.374 nan 8.150 nan 0.000 0.445 27 L N -0.924 120.239 121.223 -0.100 0.000 2.240 27 L HA -0.085 4.255 4.340 -0.001 0.000 0.211 27 L C 2.327 179.178 176.870 -0.033 0.000 1.106 27 L CA 0.733 55.450 54.840 -0.204 0.000 0.793 27 L CB -0.285 41.626 42.059 -0.246 0.000 0.927 27 L HN 0.157 nan 8.230 nan 0.000 0.446 28 K N -0.431 119.984 120.400 0.027 0.000 2.062 28 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 28 K C 2.147 178.793 176.600 0.078 0.000 1.051 28 K CA 1.266 57.594 56.287 0.069 0.000 0.941 28 K CB -0.629 31.902 32.500 0.052 0.000 0.719 28 K HN 0.148 nan 8.250 nan 0.000 0.440 29 T N 1.385 115.975 114.554 0.060 0.000 2.720 29 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 29 T C 1.523 176.276 174.700 0.088 0.000 1.037 29 T CA 1.106 63.241 62.100 0.058 0.000 1.144 29 T CB -0.322 68.570 68.868 0.041 0.000 0.864 29 T HN 0.158 nan 8.240 nan 0.000 0.444 30 F N 1.293 121.209 119.950 -0.057 0.000 2.216 30 F HA -0.014 4.513 4.527 -0.001 0.000 0.300 30 F C 1.848 177.653 175.800 0.008 0.000 1.085 30 F CA 0.718 58.687 58.000 -0.052 0.000 1.326 30 F CB -0.423 38.489 39.000 -0.148 0.000 1.027 30 F HN 0.151 nan 8.300 nan 0.000 0.497 31 I N 0.262 121.013 120.570 0.301 0.000 2.226 31 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 31 I C 1.922 178.094 176.117 0.093 0.000 1.100 31 I CA 1.867 63.307 61.300 0.234 0.000 1.374 31 I CB -0.646 37.488 38.000 0.223 0.000 1.057 31 I HN 0.177 nan 8.210 nan 0.000 0.413 32 N N 0.366 119.102 118.700 0.060 0.000 2.166 32 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 32 N C 0.543 176.043 175.510 -0.016 0.000 1.019 32 N CA 1.067 54.130 53.050 0.022 0.000 0.856 32 N CB -0.015 38.484 38.487 0.020 0.000 0.993 32 N HN 0.247 nan 8.380 nan 0.000 0.426 33 D N -0.977 119.388 120.400 -0.059 0.000 2.395 33 D HA 0.144 4.783 4.640 -0.001 0.000 0.226 33 D C 1.445 177.634 176.300 -0.184 0.000 1.146 33 D CA -0.133 53.801 54.000 -0.110 0.000 0.830 33 D CB 0.098 40.821 40.800 -0.128 0.000 0.958 33 D HN 0.244 nan 8.370 nan 0.000 0.501 34 G N 0.301 109.013 108.800 -0.147 0.000 2.394 34 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.215 34 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.215 34 G C 1.567 176.407 174.900 -0.100 0.000 1.165 34 G CA 0.285 45.295 45.100 -0.151 0.000 0.784 34 G HN 0.239 nan 8.290 nan 0.000 0.535 35 N N 0.228 118.891 118.700 -0.061 0.000 2.188 35 N HA -0.030 4.709 4.740 -0.001 0.000 0.184 35 N C 2.138 177.608 175.510 -0.067 0.000 1.018 35 N CA 0.934 53.955 53.050 -0.050 0.000 0.858 35 N CB -0.043 38.428 38.487 -0.026 0.000 0.989 35 N HN 0.263 nan 8.380 nan 0.000 0.426 36 K N 0.497 120.856 120.400 -0.069 0.000 2.147 36 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 36 K C 2.007 178.545 176.600 -0.103 0.000 1.049 36 K CA 0.795 57.041 56.287 -0.067 0.000 0.936 36 K CB -0.066 32.406 32.500 -0.047 0.000 0.722 36 K HN 0.182 nan 8.250 nan 0.000 0.446 37 R N 0.818 121.240 120.500 -0.130 0.000 2.115 37 R HA -0.098 4.241 4.340 -0.001 0.000 0.230 37 R C 1.879 178.108 176.300 -0.117 0.000 1.111 37 R CA 0.841 56.860 56.100 -0.135 0.000 0.976 37 R CB 0.001 30.171 30.300 -0.217 0.000 0.870 37 R HN 0.027 nan 8.270 nan 0.000 0.445 38 L N 1.258 122.410 121.223 -0.118 0.000 2.109 38 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 38 L C 1.734 178.481 176.870 -0.205 0.000 1.086 38 L CA 1.677 56.448 54.840 -0.116 0.000 0.760 38 L CB -0.862 41.148 42.059 -0.082 0.000 0.910 38 L HN 0.204 nan 8.230 nan 0.000 0.437 39 D N -0.560 119.680 120.400 -0.268 0.000 2.117 39 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 39 D C 2.162 177.927 176.300 -0.893 0.000 0.982 39 D CA 1.316 54.980 54.000 -0.560 0.000 0.828 39 D CB 0.314 40.879 40.800 -0.391 0.000 0.967 39 D HN 0.248 nan 8.370 nan 0.000 0.464 40 A N 0.789 123.354 122.820 -0.424 0.000 1.865 40 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 40 A C 2.563 180.050 177.584 -0.162 0.000 1.191 40 A CA 1.554 53.469 52.037 -0.202 0.000 0.623 40 A CB -0.895 18.076 19.000 -0.049 0.000 0.826 40 A HN 0.156 nan 8.150 nan 0.000 0.444 41 V N 0.586 120.421 119.914 -0.132 0.000 2.407 41 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 41 V C 2.394 178.420 176.094 -0.113 0.000 1.055 41 V CA 2.305 64.560 62.300 -0.075 0.000 1.049 41 V CB -1.173 30.629 31.823 -0.035 0.000 0.662 41 V HN 0.731 nan 8.190 nan 0.000 0.455 42 N N -0.256 118.318 118.700 -0.209 0.000 2.069 42 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 42 N C 1.735 177.194 175.510 -0.085 0.000 1.031 42 N CA 1.794 54.740 53.050 -0.172 0.000 0.852 42 N CB -0.285 38.063 38.487 -0.230 0.000 1.018 42 N HN 0.518 nan 8.380 nan 0.000 0.423 43 Y N 0.445 120.729 120.300 -0.026 0.000 2.274 43 Y HA -0.003 4.546 4.550 -0.001 0.000 0.290 43 Y C 2.080 177.879 175.900 -0.168 0.000 1.145 43 Y CA 0.298 58.363 58.100 -0.059 0.000 1.203 43 Y CB -0.665 37.822 38.460 0.046 0.000 0.984 43 Y HN 0.155 nan 8.280 nan 0.000 0.533 44 I N -1.280 119.307 120.570 0.029 0.000 2.141 44 I HA -0.238 3.932 4.170 -0.001 0.000 0.236 44 I C 2.316 178.369 176.117 -0.107 0.000 1.071 44 I CA 0.957 62.230 61.300 -0.045 0.000 1.345 44 I CB -0.761 37.251 38.000 0.021 0.000 1.066 44 I HN -0.067 nan 8.210 nan 0.000 0.406 45 V N 0.656 120.527 119.914 -0.071 0.000 2.370 45 V HA -0.334 3.786 4.120 -0.001 0.000 0.252 45 V C 2.362 178.404 176.094 -0.087 0.000 1.068 45 V CA 2.377 64.632 62.300 -0.074 0.000 1.061 45 V CB -0.460 31.332 31.823 -0.052 0.000 0.656 45 V HN 0.412 nan 8.190 nan 0.000 0.455 46 S N -0.196 115.449 115.700 -0.092 0.000 2.527 46 S HA 0.039 4.509 4.470 -0.001 0.000 0.222 46 S C 1.106 175.612 174.600 -0.156 0.000 0.985 46 S CA 0.439 58.586 58.200 -0.089 0.000 0.921 46 S CB -0.125 63.055 63.200 -0.034 0.000 0.772 46 S HN 0.674 nan 8.310 nan 0.000 0.529 47 N N 0.717 119.253 118.700 -0.274 0.000 2.433 47 N HA 0.129 4.868 4.740 -0.001 0.000 0.270 47 N C 0.818 176.166 175.510 -0.269 0.000 1.354 47 N CA 0.263 53.081 53.050 -0.386 0.000 0.889 47 N CB 0.898 38.779 38.487 -1.010 0.000 1.285 47 N HN 0.376 nan 8.380 nan 0.000 0.503 48 S N -0.165 115.440 115.700 -0.159 0.000 2.395 48 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 48 S C 1.981 176.546 174.600 -0.057 0.000 1.027 48 S CA 1.022 59.162 58.200 -0.100 0.000 0.965 48 S CB -0.263 62.887 63.200 -0.084 0.000 0.812 48 S HN 0.248 nan 8.310 nan 0.000 0.482 49 S N 1.013 116.684 115.700 -0.048 0.000 2.453 49 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 49 S C 2.123 176.720 174.600 -0.005 0.000 1.005 49 S CA 0.555 58.741 58.200 -0.022 0.000 0.949 49 S CB -1.160 62.028 63.200 -0.019 0.000 0.774 49 S HN 0.783 nan 8.310 nan 0.000 0.510 50 C N 2.053 121.347 119.300 -0.010 0.000 2.453 50 C HA 0.135 4.595 4.460 -0.001 0.000 0.277 50 C C 2.419 177.456 174.990 0.078 0.000 1.262 50 C CA 0.376 59.416 59.018 0.037 0.000 1.718 50 C CB -1.468 26.301 27.740 0.048 0.000 2.031 50 C HN 0.609 nan 8.230 nan 0.000 0.480 51 I N 1.199 121.816 120.570 0.078 0.000 2.208 51 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 51 I C 2.589 178.752 176.117 0.076 0.000 1.097 51 I CA 1.721 63.095 61.300 0.124 0.000 1.363 51 I CB -0.378 37.686 38.000 0.107 0.000 1.051 51 I HN 0.272 nan 8.210 nan 0.000 0.413 52 V N 0.377 120.317 119.914 0.044 0.000 2.649 52 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 52 V C 2.469 178.584 176.094 0.034 0.000 1.054 52 V CA 1.851 64.172 62.300 0.035 0.000 1.073 52 V CB -0.254 31.580 31.823 0.018 0.000 0.699 52 V HN 0.523 nan 8.190 nan 0.000 0.463 53 S N -0.068 115.651 115.700 0.032 0.000 2.387 53 S HA -0.217 4.253 4.470 -0.001 0.000 0.226 53 S C 1.678 176.297 174.600 0.033 0.000 1.026 53 S CA 1.507 59.724 58.200 0.028 0.000 0.972 53 S CB -0.456 62.758 63.200 0.023 0.000 0.814 53 S HN 0.593 nan 8.310 nan 0.000 0.477 54 D N 1.931 122.357 120.400 0.044 0.000 2.178 54 D HA 0.132 4.772 4.640 -0.001 0.000 0.202 54 D C 2.004 178.329 176.300 0.041 0.000 0.974 54 D CA 0.987 55.013 54.000 0.044 0.000 0.841 54 D CB -0.330 40.505 40.800 0.058 0.000 0.953 54 D HN 0.459 nan 8.370 nan 0.000 0.478 55 A N -0.044 122.804 122.820 0.046 0.000 1.873 55 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 55 A C 2.006 179.611 177.584 0.036 0.000 1.186 55 A CA 1.032 53.096 52.037 0.044 0.000 0.616 55 A CB -0.577 18.453 19.000 0.050 0.000 0.823 55 A HN 0.220 nan 8.150 nan 0.000 0.442 56 I N 0.136 120.727 120.570 0.034 0.000 2.252 56 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 56 I C 2.610 178.741 176.117 0.024 0.000 1.102 56 I CA 1.620 62.937 61.300 0.028 0.000 1.385 56 I CB -0.620 37.395 38.000 0.026 0.000 1.064 56 I HN 0.174 nan 8.210 nan 0.000 0.414 57 S N 0.416 116.130 115.700 0.024 0.000 2.383 57 S HA -0.067 4.403 4.470 -0.001 0.000 0.227 57 S C 2.217 176.829 174.600 0.020 0.000 1.026 57 S CA 1.097 59.310 58.200 0.021 0.000 0.981 57 S CB -0.843 62.369 63.200 0.020 0.000 0.818 57 S HN 0.591 nan 8.310 nan 0.000 0.472 58 G N 2.015 110.828 108.800 0.022 0.000 2.459 58 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 58 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 58 G C 1.375 176.286 174.900 0.018 0.000 1.183 58 G CA 1.149 46.261 45.100 0.019 0.000 0.776 58 G HN 0.448 nan 8.290 nan 0.000 0.552 59 M N -0.045 119.567 119.600 0.020 0.000 2.108 59 M HA -0.101 4.378 4.480 -0.001 0.000 0.257 59 M C 2.494 178.803 176.300 0.015 0.000 1.071 59 M CA 1.623 56.934 55.300 0.019 0.000 1.093 59 M CB -0.255 32.358 32.600 0.021 0.000 1.345 59 M HN 0.296 nan 8.290 nan 0.000 0.403 60 I N 0.233 120.813 120.570 0.016 0.000 2.202 60 I HA -0.323 3.846 4.170 -0.001 0.000 0.242 60 I C 2.779 178.905 176.117 0.015 0.000 1.091 60 I CA 1.386 62.696 61.300 0.017 0.000 1.368 60 I CB -0.454 37.557 38.000 0.019 0.000 1.058 60 I HN 0.624 nan 8.210 nan 0.000 0.410 61 C N -0.221 119.088 119.300 0.014 0.000 2.437 61 C HA -0.003 4.456 4.460 -0.001 0.000 0.283 61 C C 2.223 177.219 174.990 0.010 0.000 1.424 61 C CA 0.071 59.096 59.018 0.012 0.000 1.782 61 C CB -1.133 26.613 27.740 0.011 0.000 1.833 61 C HN 0.453 nan 8.230 nan 0.000 0.532 62 E N 0.980 121.186 120.200 0.010 0.000 2.140 62 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 62 E C 0.199 176.804 176.600 0.007 0.000 0.973 62 E CA 0.591 56.996 56.400 0.008 0.000 0.829 62 E CB -0.171 29.535 29.700 0.010 0.000 0.781 62 E HN 0.629 nan 8.360 nan 0.000 0.466 63 N N 0.724 119.429 118.700 0.008 0.000 2.804 63 N HA 0.094 4.833 4.740 -0.001 0.000 0.251 63 N C -2.108 173.406 175.510 0.008 0.000 1.250 63 N CA -2.103 50.951 53.050 0.006 0.000 0.820 63 N CB 1.124 39.614 38.487 0.005 0.000 1.156 63 N HN -0.210 nan 8.380 nan 0.000 0.512 64 P HA -0.095 nan 4.420 nan 0.000 0.220 64 P C 1.206 178.511 177.300 0.008 0.000 1.144 64 P CA 0.836 63.942 63.100 0.011 0.000 0.800 64 P CB 0.090 31.795 31.700 0.008 0.000 0.772 65 G N -0.254 108.546 108.800 -0.000 0.000 2.586 65 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.215 65 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.215 65 G C 1.343 176.239 174.900 -0.006 0.000 1.128 65 G CA 0.035 45.129 45.100 -0.010 0.000 0.774 65 G HN 0.177 nan 8.290 nan 0.000 0.543 66 L N 0.827 122.056 121.223 0.009 0.000 2.240 66 L HA 0.252 4.591 4.340 -0.001 0.000 0.211 66 L C 2.371 179.273 176.870 0.053 0.000 1.106 66 L CA 0.878 55.730 54.840 0.020 0.000 0.793 66 L CB -0.171 41.897 42.059 0.016 0.000 0.927 66 L HN 0.509 nan 8.230 nan 0.000 0.446 67 I N -4.821 115.786 120.570 0.063 0.000 3.927 67 I HA 0.203 4.373 4.170 -0.001 0.000 0.332 67 I C 0.232 176.451 176.117 0.170 0.000 1.485 67 I CA -0.187 61.191 61.300 0.131 0.000 1.131 67 I CB -0.349 37.707 38.000 0.093 0.000 1.092 67 I HN -0.163 nan 8.210 nan 0.000 0.410 68 T N 4.346 118.915 114.554 0.024 0.000 2.904 68 T HA 0.277 4.626 4.350 -0.001 0.000 0.290 68 T C -2.424 172.005 174.700 -0.453 0.000 1.018 68 T CA -0.818 61.204 62.100 -0.130 0.000 1.075 68 T CB 0.834 69.648 68.868 -0.091 0.000 0.986 68 T HN 0.112 nan 8.240 nan 0.000 0.523 69 P HA 0.135 nan 4.420 nan 0.000 0.260 69 P C 0.886 177.926 177.300 -0.432 0.000 1.185 69 P CA 0.638 63.079 63.100 -1.099 0.000 0.763 69 P CB 0.135 31.338 31.700 -0.827 0.000 0.776 70 G N 2.377 111.012 108.800 -0.276 0.000 2.213 70 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.236 70 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.236 70 G C 0.522 175.394 174.900 -0.046 0.000 0.991 70 G CA -0.192 44.851 45.100 -0.094 0.000 0.629 70 G HN 0.866 nan 8.290 nan 0.000 0.517 71 G N 0.104 108.874 108.800 -0.050 0.000 2.442 71 G HA2 0.458 4.418 3.960 -0.001 0.000 0.249 71 G HA3 0.458 4.418 3.960 -0.001 0.000 0.249 71 G C 0.117 175.052 174.900 0.058 0.000 1.263 71 G CA 0.605 45.707 45.100 0.003 0.000 0.846 71 G HN 0.526 nan 8.290 nan 0.000 0.555 76 Y N 3.217 123.508 120.300 -0.016 0.000 2.304 76 Y HA 0.528 5.077 4.550 -0.000 0.000 0.328 76 Y C 0.780 176.674 175.900 -0.010 0.000 1.123 76 Y CA 1.641 59.735 58.100 -0.011 0.000 1.218 76 Y CB 0.703 39.156 38.460 -0.011 0.000 1.207 76 Y HN 0.681 nan 8.280 nan 0.000 0.495 77 T N 0.953 115.168 114.554 -0.564 0.000 0.541 77 T HA -0.252 4.097 4.350 -0.001 0.000 0.774 77 T C 0.302 174.886 174.700 -0.194 0.000 0.992 77 T CA 0.641 62.485 62.100 -0.426 0.000 4.077 77 T CB -1.054 67.642 68.868 -0.287 0.000 2.303 77 T HN 0.968 nan 8.240 nan 0.000 0.398 78 N N 0.211 118.813 118.700 -0.163 0.000 2.188 78 N HA -0.071 4.669 4.740 -0.001 0.000 0.184 78 N C 2.292 177.765 175.510 -0.062 0.000 1.018 78 N CA 0.906 53.899 53.050 -0.094 0.000 0.858 78 N CB -0.141 38.298 38.487 -0.081 0.000 0.989 78 N HN 0.587 nan 8.380 nan 0.000 0.426 79 R N 1.140 121.604 120.500 -0.060 0.000 2.103 79 R HA -0.112 4.227 4.340 -0.001 0.000 0.242 79 R C 1.992 178.277 176.300 -0.025 0.000 1.142 79 R CA 1.431 57.510 56.100 -0.035 0.000 0.960 79 R CB 0.042 30.323 30.300 -0.032 0.000 0.858 79 R HN 0.238 nan 8.270 nan 0.000 0.439 80 R N -0.661 119.820 120.500 -0.033 0.000 2.073 80 R HA -0.048 4.292 4.340 -0.001 0.000 0.229 80 R C 2.364 178.654 176.300 -0.016 0.000 1.120 80 R CA 1.108 57.196 56.100 -0.020 0.000 0.967 80 R CB -0.219 30.074 30.300 -0.013 0.000 0.862 80 R HN 0.212 nan 8.270 nan 0.000 0.436 81 M N 0.453 120.039 119.600 -0.024 0.000 2.108 81 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 81 M C 2.235 178.531 176.300 -0.006 0.000 1.066 81 M CA 1.722 57.014 55.300 -0.013 0.000 1.107 81 M CB -0.783 31.805 32.600 -0.020 0.000 1.356 81 M HN 0.169 nan 8.290 nan 0.000 0.406 82 A N -0.635 122.179 122.820 -0.010 0.000 1.930 82 A HA 0.035 4.355 4.320 -0.001 0.000 0.217 82 A C 2.308 179.896 177.584 0.006 0.000 1.175 82 A CA 1.881 53.916 52.037 -0.003 0.000 0.627 82 A CB -0.920 18.076 19.000 -0.007 0.000 0.815 82 A HN 0.523 nan 8.150 nan 0.000 0.443 83 A N -1.193 121.631 122.820 0.006 0.000 1.972 83 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 83 A C 2.345 179.945 177.584 0.027 0.000 1.169 83 A CA 1.683 53.731 52.037 0.017 0.000 0.635 83 A CB -1.217 17.791 19.000 0.012 0.000 0.810 83 A HN 0.837 nan 8.150 nan 0.000 0.446 84 C N -0.958 118.351 119.300 0.015 0.000 2.492 84 C HA 0.176 4.635 4.460 -0.001 0.000 0.279 84 C C 2.540 177.550 174.990 0.033 0.000 1.335 84 C CA 0.766 59.798 59.018 0.023 0.000 1.734 84 C CB -1.510 26.232 27.740 0.002 0.000 2.027 84 C HN 0.552 nan 8.230 nan 0.000 0.496 85 L N 0.984 122.221 121.223 0.023 0.000 2.017 85 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 85 L C 2.963 179.850 176.870 0.028 0.000 1.073 85 L CA 2.025 56.879 54.840 0.023 0.000 0.745 85 L CB -0.841 41.226 42.059 0.014 0.000 0.894 85 L HN 0.370 nan 8.230 nan 0.000 0.432 86 R N 0.285 120.802 120.500 0.028 0.000 2.113 86 R HA -0.243 4.097 4.340 -0.001 0.000 0.244 86 R C 1.803 178.133 176.300 0.051 0.000 1.142 86 R CA 2.383 58.502 56.100 0.033 0.000 0.953 86 R CB -0.283 30.037 30.300 0.033 0.000 0.860 86 R HN 0.318 nan 8.270 nan 0.000 0.438 87 D N -0.999 119.444 120.400 0.071 0.000 2.144 87 D HA -0.056 4.584 4.640 -0.001 0.000 0.200 87 D C 1.681 178.037 176.300 0.093 0.000 0.978 87 D CA 1.432 55.495 54.000 0.104 0.000 0.833 87 D CB -0.397 40.499 40.800 0.160 0.000 0.961 87 D HN 0.515 nan 8.370 nan 0.000 0.470 88 G N 0.306 109.150 108.800 0.074 0.000 2.422 88 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 88 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 88 G C 1.572 176.495 174.900 0.038 0.000 1.140 88 G CA 0.675 45.812 45.100 0.060 0.000 0.775 88 G HN 0.262 nan 8.290 nan 0.000 0.545 89 E N 0.207 120.421 120.200 0.023 0.000 2.110 89 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 89 E C 2.345 178.932 176.600 -0.022 0.000 0.988 89 E CA 0.847 57.243 56.400 -0.006 0.000 0.804 89 E CB -0.204 29.495 29.700 -0.002 0.000 0.745 89 E HN 0.547 nan 8.360 nan 0.000 0.458 90 I N 0.202 120.786 120.570 0.024 0.000 2.277 90 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 90 I C 1.864 178.046 176.117 0.109 0.000 1.094 90 I CA 0.262 61.599 61.300 0.062 0.000 1.393 90 I CB -0.236 37.841 38.000 0.129 0.000 1.078 90 I HN 0.168 nan 8.210 nan 0.000 0.417 91 I N 0.749 121.378 120.570 0.098 0.000 2.091 91 I HA -0.327 3.843 4.170 -0.001 0.000 0.239 91 I C 2.587 178.734 176.117 0.049 0.000 1.061 91 I CA 1.708 63.067 61.300 0.098 0.000 1.317 91 I CB -1.425 36.618 38.000 0.073 0.000 1.031 91 I HN 0.269 nan 8.210 nan 0.000 0.401 92 L N 0.658 121.883 121.223 0.003 0.000 2.043 92 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 92 L C 2.808 179.592 176.870 -0.145 0.000 1.075 92 L CA 1.851 56.670 54.840 -0.034 0.000 0.752 92 L CB -0.544 41.502 42.059 -0.023 0.000 0.891 92 L HN 0.344 nan 8.230 nan 0.000 0.432 93 R N -1.224 119.116 120.500 -0.267 0.000 2.073 93 R HA -0.235 4.104 4.340 -0.001 0.000 0.234 93 R C 2.225 177.975 176.300 -0.917 0.000 1.134 93 R CA 1.838 57.579 56.100 -0.598 0.000 0.952 93 R CB -0.434 29.498 30.300 -0.612 0.000 0.850 93 R HN 0.283 nan 8.270 nan 0.000 0.433 94 Y N -0.316 119.723 120.300 -0.436 0.000 2.439 94 Y HA -0.089 4.460 4.550 -0.001 0.000 0.292 94 Y C 2.109 177.908 175.900 -0.169 0.000 1.130 94 Y CA 0.718 58.660 58.100 -0.264 0.000 1.254 94 Y CB 0.112 38.518 38.460 -0.091 0.000 1.000 94 Y HN -0.081 nan 8.280 nan 0.000 0.554 95 V N -1.442 118.452 119.914 -0.032 0.000 2.323 95 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 95 V C 2.176 178.268 176.094 -0.005 0.000 1.041 95 V CA 2.029 64.335 62.300 0.010 0.000 1.025 95 V CB -0.733 31.136 31.823 0.077 0.000 0.656 95 V HN 0.296 nan 8.190 nan 0.000 0.451 96 S N -0.909 114.750 115.700 -0.068 0.000 2.400 96 S HA -0.195 4.275 4.470 -0.001 0.000 0.232 96 S C 1.896 176.531 174.600 0.058 0.000 1.025 96 S CA 1.562 59.739 58.200 -0.037 0.000 0.993 96 S CB -0.385 62.744 63.200 -0.119 0.000 0.808 96 S HN 0.581 nan 8.310 nan 0.000 0.478 97 Y N 1.434 121.695 120.300 -0.065 0.000 2.220 97 Y HA 0.112 4.662 4.550 -0.001 0.000 0.291 97 Y C 2.668 178.533 175.900 -0.058 0.000 1.129 97 Y CA -0.122 57.942 58.100 -0.061 0.000 1.161 97 Y CB -1.350 37.066 38.460 -0.073 0.000 0.997 97 Y HN 0.255 nan 8.280 nan 0.000 0.522 98 A N -0.292 122.535 122.820 0.012 0.000 1.930 98 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 98 A C 2.258 179.769 177.584 -0.123 0.000 1.175 98 A CA 1.424 53.309 52.037 -0.253 0.000 0.627 98 A CB -1.030 17.474 19.000 -0.826 0.000 0.815 98 A HN 0.384 nan 8.150 nan 0.000 0.443 99 L N -1.037 120.224 121.223 0.064 0.000 2.141 99 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 99 L C 2.127 179.108 176.870 0.185 0.000 1.094 99 L CA 1.378 56.384 54.840 0.277 0.000 0.763 99 L CB -0.404 41.812 42.059 0.261 0.000 0.908 99 L HN 0.315 nan 8.230 nan 0.000 0.437 100 L N -0.251 121.057 121.223 0.141 0.000 2.056 100 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 100 L C 2.415 179.401 176.870 0.193 0.000 1.078 100 L CA 1.998 56.919 54.840 0.135 0.000 0.749 100 L CB -0.995 41.131 42.059 0.112 0.000 0.901 100 L HN 0.289 nan 8.230 nan 0.000 0.433 101 A N -1.167 121.754 122.820 0.169 0.000 2.119 101 A HA 0.292 4.612 4.320 -0.001 0.000 0.216 101 A C 1.699 179.440 177.584 0.262 0.000 1.152 101 A CA 0.738 52.882 52.037 0.179 0.000 0.708 101 A CB -0.909 18.146 19.000 0.092 0.000 0.805 101 A HN 0.750 nan 8.150 nan 0.000 0.460 102 G N -0.857 108.145 108.800 0.337 0.000 2.221 102 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.265 102 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.265 102 G C -0.243 174.814 174.900 0.261 0.000 1.041 102 G CA 0.741 46.095 45.100 0.424 0.000 0.807 102 G HN 0.832 nan 8.290 nan 0.000 0.502 103 D N -2.395 118.120 120.400 0.191 0.000 2.836 103 D HA 0.624 5.263 4.640 -0.001 0.000 0.215 103 D C 0.706 177.005 176.300 -0.002 0.000 1.255 103 D CA 0.423 54.497 54.000 0.123 0.000 0.822 103 D CB 0.422 41.260 40.800 0.063 0.000 1.656 103 D HN 0.535 nan 8.370 nan 0.000 0.511 104 A N 1.809 124.647 122.820 0.031 0.000 2.206 104 A HA 0.038 4.358 4.320 -0.001 0.000 0.211 104 A C 1.966 179.519 177.584 -0.051 0.000 1.158 104 A CA 1.292 53.276 52.037 -0.088 0.000 0.761 104 A CB -0.534 18.518 19.000 0.086 0.000 0.801 104 A HN 0.559 nan 8.150 nan 0.000 0.473 105 S N -0.374 115.319 115.700 -0.012 0.000 2.399 105 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 105 S C 1.807 176.401 174.600 -0.010 0.000 1.022 105 S CA 1.383 59.578 58.200 -0.008 0.000 0.983 105 S CB -0.920 62.280 63.200 0.000 0.000 0.803 105 S HN 0.519 nan 8.310 nan 0.000 0.480 106 V N 1.291 121.215 119.914 0.017 0.000 2.392 106 V HA -0.087 4.032 4.120 -0.001 0.000 0.249 106 V C 2.323 178.447 176.094 0.049 0.000 1.059 106 V CA 1.973 64.317 62.300 0.074 0.000 1.051 106 V CB -0.557 31.352 31.823 0.143 0.000 0.658 106 V HN 0.620 nan 8.190 nan 0.000 0.455 107 L N 0.287 121.520 121.223 0.017 0.000 2.027 107 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 107 L C 2.324 179.091 176.870 -0.171 0.000 1.074 107 L CA 2.491 57.283 54.840 -0.080 0.000 0.745 107 L CB -0.915 41.120 42.059 -0.041 0.000 0.898 107 L HN 0.404 nan 8.230 nan 0.000 0.433 108 E N -0.473 119.670 120.200 -0.094 0.000 2.058 108 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 108 E C 1.724 178.261 176.600 -0.104 0.000 0.997 108 E CA 1.722 58.073 56.400 -0.080 0.000 0.801 108 E CB 0.005 29.681 29.700 -0.039 0.000 0.746 108 E HN 0.612 nan 8.360 nan 0.000 0.450 109 D N -0.603 119.739 120.400 -0.098 0.000 2.144 109 D HA -0.028 4.612 4.640 -0.001 0.000 0.207 109 D C 1.819 178.036 176.300 -0.139 0.000 0.970 109 D CA 0.848 54.794 54.000 -0.090 0.000 0.853 109 D CB -0.094 40.675 40.800 -0.052 0.000 1.007 109 D HN -0.009 nan 8.370 nan 0.000 0.469 110 R N -0.658 119.723 120.500 -0.198 0.000 2.297 110 R HA 0.123 4.462 4.340 -0.001 0.000 0.197 110 R C 1.729 177.681 176.300 -0.580 0.000 0.943 110 R CA 0.106 56.043 56.100 -0.271 0.000 1.038 110 R CB 0.250 30.503 30.300 -0.077 0.000 0.957 110 R HN 0.191 nan 8.270 nan 0.000 0.484 111 C N -1.259 117.651 119.300 -0.649 0.000 2.544 111 C HA 0.307 4.767 4.460 -0.001 0.000 0.475 111 C C 1.641 176.449 174.990 -0.304 0.000 1.360 111 C CA -0.247 58.416 59.018 -0.591 0.000 2.555 111 C CB -0.150 27.122 27.740 -0.779 0.000 3.012 111 C HN 0.374 nan 8.230 nan 0.000 0.552 112 L N 1.641 122.719 121.223 -0.242 0.000 2.558 112 L HA 0.158 4.497 4.340 -0.001 0.000 0.225 112 L C 0.247 177.034 176.870 -0.138 0.000 1.128 112 L CA 0.301 55.040 54.840 -0.169 0.000 0.868 112 L CB -0.665 41.323 42.059 -0.119 0.000 1.006 112 L HN 0.403 nan 8.230 nan 0.000 0.454 113 N N 0.603 119.223 118.700 -0.134 0.000 2.401 113 N HA 0.307 5.047 4.740 -0.001 0.000 0.255 113 N C 0.889 176.340 175.510 -0.099 0.000 1.110 113 N CA 0.991 53.982 53.050 -0.099 0.000 0.949 113 N CB 0.830 39.267 38.487 -0.084 0.000 1.110 113 N HN 0.242 nan 8.380 nan 0.000 0.490 114 G N 2.623 111.371 108.800 -0.087 0.000 2.217 114 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.246 114 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.246 114 G C 0.735 175.564 174.900 -0.118 0.000 0.990 114 G CA 0.325 45.378 45.100 -0.079 0.000 0.627 114 G HN 0.541 nan 8.290 nan 0.000 0.522 115 L N 1.323 122.435 121.223 -0.185 0.000 1.994 115 L HA 0.186 4.525 4.340 -0.001 0.000 0.208 115 L C 2.696 179.372 176.870 -0.324 0.000 1.071 115 L CA 3.284 57.918 54.840 -0.342 0.000 0.745 115 L CB -0.574 41.251 42.059 -0.390 0.000 0.892 115 L HN 0.419 nan 8.230 nan 0.000 0.431 116 K N -0.792 119.512 120.400 -0.160 0.000 2.103 116 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 116 K C 1.830 178.452 176.600 0.036 0.000 1.048 116 K CA 1.790 58.059 56.287 -0.030 0.000 0.930 116 K CB -0.007 32.489 32.500 -0.007 0.000 0.716 116 K HN 0.369 nan 8.250 nan 0.000 0.444 117 E N -0.096 120.106 120.200 0.003 0.000 2.031 117 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 117 E C 2.077 178.711 176.600 0.057 0.000 0.994 117 E CA 2.131 58.545 56.400 0.024 0.000 0.800 117 E CB -0.643 29.058 29.700 0.001 0.000 0.752 117 E HN 0.580 nan 8.360 nan 0.000 0.447 118 T N -1.223 113.363 114.554 0.053 0.000 2.746 118 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 118 T C 1.707 176.539 174.700 0.220 0.000 1.039 118 T CA 0.999 63.159 62.100 0.100 0.000 1.142 118 T CB -0.582 68.325 68.868 0.065 0.000 0.866 118 T HN 0.027 nan 8.240 nan 0.000 0.444 119 Y N 1.677 121.980 120.300 0.004 0.000 2.165 119 Y HA 0.003 4.553 4.550 -0.001 0.000 0.286 119 Y C 2.563 178.467 175.900 0.007 0.000 1.155 119 Y CA -0.401 57.703 58.100 0.007 0.000 1.164 119 Y CB -0.780 37.684 38.460 0.007 0.000 0.978 119 Y HN 0.182 nan 8.280 nan 0.000 0.513 120 I N -0.450 120.212 120.570 0.154 0.000 2.163 120 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 120 I C 2.562 178.710 176.117 0.053 0.000 1.085 120 I CA 1.538 62.885 61.300 0.078 0.000 1.347 120 I CB -1.717 36.319 38.000 0.060 0.000 1.044 120 I HN 0.113 nan 8.210 nan 0.000 0.408 121 A N 0.614 123.470 122.820 0.059 0.000 1.902 121 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 121 A C 2.324 179.928 177.584 0.033 0.000 1.181 121 A CA 1.322 53.385 52.037 0.042 0.000 0.623 121 A CB -0.839 18.188 19.000 0.044 0.000 0.818 121 A HN 0.435 nan 8.150 nan 0.000 0.443 122 L N -1.324 119.923 121.223 0.039 0.000 2.395 122 L HA 0.146 4.485 4.340 -0.001 0.000 0.218 122 L C 1.703 178.564 176.870 -0.015 0.000 1.130 122 L CA 0.659 55.508 54.840 0.014 0.000 0.826 122 L CB -0.262 41.807 42.059 0.016 0.000 0.941 122 L HN 0.593 nan 8.230 nan 0.000 0.451 123 G N 0.553 109.344 108.800 -0.015 0.000 2.137 123 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.237 123 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.237 123 G C 0.181 175.036 174.900 -0.075 0.000 1.002 123 G CA 0.199 45.282 45.100 -0.029 0.000 0.702 123 G HN 0.258 nan 8.290 nan 0.000 0.515 124 V N -0.292 119.523 119.914 -0.164 0.000 2.509 124 V HA 0.795 4.915 4.120 -0.001 0.000 0.284 124 V C -1.788 174.172 176.094 -0.223 0.000 1.047 124 V CA -1.888 60.252 62.300 -0.267 0.000 0.952 124 V CB 1.489 32.983 31.823 -0.549 0.000 0.988 124 V HN 0.173 nan 8.190 nan 0.000 0.469 125 P HA 0.159 nan 4.420 nan 0.000 0.273 125 P C 0.937 178.216 177.300 -0.035 0.000 1.319 125 P CA 0.183 63.245 63.100 -0.064 0.000 0.885 125 P CB 0.717 32.390 31.700 -0.045 0.000 1.015 126 T N 0.260 114.825 114.554 0.020 0.000 2.929 126 T HA -0.178 4.172 4.350 -0.001 0.000 0.271 126 T C 1.512 176.248 174.700 0.060 0.000 1.085 126 T CA 1.111 63.264 62.100 0.089 0.000 1.125 126 T CB -0.730 68.212 68.868 0.124 0.000 0.874 126 T HN 0.373 nan 8.240 nan 0.000 0.494 127 N N 1.445 120.166 118.700 0.034 0.000 2.244 127 N HA -0.049 4.690 4.740 -0.001 0.000 0.183 127 N C 1.711 177.235 175.510 0.024 0.000 1.016 127 N CA 1.187 54.253 53.050 0.027 0.000 0.866 127 N CB -0.548 37.949 38.487 0.017 0.000 0.980 127 N HN 0.403 nan 8.380 nan 0.000 0.430 128 S N -0.212 115.497 115.700 0.015 0.000 2.478 128 S HA 0.035 4.504 4.470 -0.001 0.000 0.222 128 S C 1.794 176.411 174.600 0.028 0.000 1.008 128 S CA 0.453 58.661 58.200 0.014 0.000 0.928 128 S CB -0.098 63.102 63.200 0.000 0.000 0.781 128 S HN 0.414 nan 8.310 nan 0.000 0.518 129 T N 2.207 116.785 114.554 0.041 0.000 2.720 129 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 129 T C 1.884 176.634 174.700 0.082 0.000 1.037 129 T CA 1.179 63.329 62.100 0.084 0.000 1.144 129 T CB -0.335 68.628 68.868 0.158 0.000 0.864 129 T HN 0.149 nan 8.240 nan 0.000 0.444 130 V N 1.471 121.428 119.914 0.070 0.000 2.407 130 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 130 V C 2.564 178.686 176.094 0.046 0.000 1.055 130 V CA 1.659 63.993 62.300 0.057 0.000 1.049 130 V CB -0.477 31.375 31.823 0.048 0.000 0.662 130 V HN 0.254 nan 8.190 nan 0.000 0.455 131 R N 0.718 121.242 120.500 0.039 0.000 2.193 131 R HA 0.108 4.447 4.340 -0.001 0.000 0.213 131 R C 2.028 178.350 176.300 0.036 0.000 1.055 131 R CA 1.426 57.545 56.100 0.032 0.000 0.995 131 R CB -0.732 29.583 30.300 0.024 0.000 0.893 131 R HN 0.413 nan 8.270 nan 0.000 0.459 132 A N -0.110 122.736 122.820 0.043 0.000 1.902 132 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 132 A C 2.160 179.775 177.584 0.053 0.000 1.181 132 A CA 1.753 53.819 52.037 0.047 0.000 0.623 132 A CB -0.637 18.395 19.000 0.053 0.000 0.818 132 A HN 0.154 nan 8.150 nan 0.000 0.443 133 V N -0.219 119.730 119.914 0.058 0.000 2.427 133 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 133 V C 2.701 178.827 176.094 0.053 0.000 1.051 133 V CA 2.149 64.485 62.300 0.060 0.000 1.048 133 V CB -0.744 31.117 31.823 0.064 0.000 0.666 133 V HN 0.532 nan 8.190 nan 0.000 0.456 134 S N -0.058 115.669 115.700 0.044 0.000 2.382 134 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 134 S C 1.864 176.484 174.600 0.035 0.000 1.027 134 S CA 1.460 59.682 58.200 0.036 0.000 0.991 134 S CB -0.270 62.947 63.200 0.029 0.000 0.823 134 S HN 0.508 nan 8.310 nan 0.000 0.469 135 I N 1.289 121.880 120.570 0.036 0.000 2.233 135 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 135 I C 2.386 178.532 176.117 0.048 0.000 1.093 135 I CA 0.990 62.311 61.300 0.034 0.000 1.380 135 I CB -0.351 37.669 38.000 0.033 0.000 1.067 135 I HN 0.258 nan 8.210 nan 0.000 0.413 136 M N 0.488 120.124 119.600 0.060 0.000 2.103 136 M HA -0.338 4.142 4.480 -0.001 0.000 0.255 136 M C 2.398 178.748 176.300 0.084 0.000 1.074 136 M CA 2.012 57.359 55.300 0.077 0.000 1.090 136 M CB -0.673 31.971 32.600 0.073 0.000 1.325 136 M HN 0.187 nan 8.290 nan 0.000 0.403 137 K N 0.634 121.075 120.400 0.068 0.000 1.978 137 K HA -0.195 4.124 4.320 -0.001 0.000 0.214 137 K C 1.999 178.629 176.600 0.051 0.000 1.049 137 K CA 1.892 58.217 56.287 0.062 0.000 0.939 137 K CB -0.290 32.237 32.500 0.046 0.000 0.721 137 K HN 0.275 nan 8.250 nan 0.000 0.441 138 A N 0.874 123.712 122.820 0.031 0.000 1.948 138 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 138 A C 2.316 179.893 177.584 -0.012 0.000 1.177 138 A CA 2.253 54.293 52.037 0.005 0.000 0.636 138 A CB -0.882 18.117 19.000 -0.003 0.000 0.815 138 A HN 0.599 nan 8.150 nan 0.000 0.449 139 A N -0.372 122.463 122.820 0.025 0.000 1.854 139 A HA 0.262 4.582 4.320 -0.001 0.000 0.214 139 A C 2.550 180.227 177.584 0.155 0.000 1.192 139 A CA 1.908 53.967 52.037 0.038 0.000 0.611 139 A CB -1.171 17.928 19.000 0.166 0.000 0.832 139 A HN 1.112 nan 8.150 nan 0.000 0.442 140 A N -0.481 122.467 122.820 0.213 0.000 1.908 140 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 140 A C 2.231 179.928 177.584 0.190 0.000 1.181 140 A CA 1.947 54.134 52.037 0.250 0.000 0.627 140 A CB -1.007 18.093 19.000 0.167 0.000 0.818 140 A HN 0.403 nan 8.150 nan 0.000 0.445 141 V N -0.257 119.716 119.914 0.099 0.000 2.343 141 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 141 V C 2.865 178.980 176.094 0.035 0.000 1.051 141 V CA 2.031 64.366 62.300 0.058 0.000 1.036 141 V CB -0.994 30.843 31.823 0.023 0.000 0.654 141 V HN 0.925 nan 8.190 nan 0.000 0.451 142 C N -1.464 117.820 119.300 -0.026 0.000 2.495 142 C HA 0.062 4.521 4.460 -0.001 0.000 0.275 142 C C 2.390 177.300 174.990 -0.132 0.000 1.392 142 C CA -0.085 58.868 59.018 -0.108 0.000 1.766 142 C CB -1.436 26.183 27.740 -0.202 0.000 1.933 142 C HN 0.437 nan 8.230 nan 0.000 0.519 143 F N 2.637 122.604 119.950 0.027 0.000 2.259 143 F HA 0.135 4.661 4.527 -0.000 0.000 0.298 143 F C 2.220 178.072 175.800 0.088 0.000 1.088 143 F CA 1.758 59.774 58.000 0.028 0.000 1.358 143 F CB -0.401 38.642 39.000 0.072 0.000 1.040 143 F HN 0.281 nan 8.300 nan 0.000 0.505 144 I N -3.607 117.159 120.570 0.327 0.000 3.111 144 I HA 0.025 4.195 4.170 -0.001 0.000 0.272 144 I C 1.651 177.908 176.117 0.235 0.000 1.268 144 I CA 1.180 62.709 61.300 0.381 0.000 1.467 144 I CB -0.524 37.622 38.000 0.243 0.000 1.087 144 I HN -0.133 nan 8.210 nan 0.000 0.467 145 S N 1.002 116.770 115.700 0.113 0.000 2.556 145 S HA 0.120 4.590 4.470 -0.001 0.000 0.216 145 S C 0.593 175.186 174.600 -0.013 0.000 0.970 145 S CA -0.050 58.177 58.200 0.044 0.000 0.912 145 S CB -0.648 62.559 63.200 0.012 0.000 0.790 145 S HN 0.663 nan 8.310 nan 0.000 0.504 146 N N 1.271 119.939 118.700 -0.054 0.000 2.740 146 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 146 N C -0.459 174.991 175.510 -0.099 0.000 1.062 146 N CA 0.908 53.883 53.050 -0.125 0.000 0.704 146 N CB -1.450 36.958 38.487 -0.131 0.000 0.968 146 N HN 0.181 nan 8.380 nan 0.000 0.547 147 T N -0.427 114.057 114.554 -0.117 0.000 3.374 147 T HA 0.474 4.823 4.350 -0.001 0.000 0.267 147 T C -0.304 174.284 174.700 -0.187 0.000 0.996 147 T CA 0.431 62.459 62.100 -0.120 0.000 0.977 147 T CB 0.166 68.978 68.868 -0.094 0.000 1.149 147 T HN 0.306 nan 8.240 nan 0.000 0.517 148 V N 0.873 120.734 119.914 -0.088 0.000 3.429 148 V HA -0.119 4.000 4.120 -0.001 0.000 0.492 148 V C -1.096 174.958 176.094 -0.066 0.000 0.682 148 V CA -0.547 61.699 62.300 -0.091 0.000 2.039 148 V CB 0.372 32.071 31.823 -0.207 0.000 2.479 148 V HN 0.524 nan 8.190 nan 0.000 0.505 149 E N 1.844 122.030 120.200 -0.024 0.000 2.114 149 E HA 0.673 5.022 4.350 -0.001 0.000 0.266 149 E C -0.675 175.941 176.600 0.027 0.000 0.896 149 E CA -0.150 56.248 56.400 -0.003 0.000 0.750 149 E CB 1.504 31.207 29.700 0.005 0.000 1.121 149 E HN 0.830 nan 8.360 nan 0.000 0.413 150 V N 3.695 123.627 119.914 0.031 0.000 3.019 150 V HA 0.465 4.584 4.120 -0.001 0.000 0.317 150 V C 0.645 176.767 176.094 0.047 0.000 1.094 150 V CA -1.289 61.055 62.300 0.073 0.000 1.000 150 V CB 1.703 33.601 31.823 0.125 0.000 1.060 150 V HN 0.741 nan 8.190 nan 0.000 0.443 151 I N 2.155 122.754 120.570 0.049 0.000 2.556 151 I HA 0.268 4.437 4.170 -0.001 0.000 0.284 151 I C 0.662 176.800 176.117 0.035 0.000 1.114 151 I CA -0.170 61.150 61.300 0.033 0.000 1.418 151 I CB 0.840 38.857 38.000 0.028 0.000 1.394 151 I HN 1.003 nan 8.210 nan 0.000 0.552 152 E N 6.520 126.735 120.200 0.024 0.000 2.383 152 E HA 0.713 5.063 4.350 -0.001 0.000 0.264 152 E C -0.010 176.602 176.600 0.020 0.000 1.050 152 E CA -0.328 56.085 56.400 0.021 0.000 0.896 152 E CB 1.104 30.812 29.700 0.012 0.000 0.982 152 E HN 0.903 nan 8.360 nan 0.000 0.424 153 G N 0.774 109.587 108.800 0.021 0.000 2.321 153 G HA2 0.293 4.252 3.960 -0.001 0.000 0.296 153 G HA3 0.293 4.252 3.960 -0.001 0.000 0.296 153 G C -1.818 173.093 174.900 0.018 0.000 1.287 153 G CA -0.695 44.415 45.100 0.017 0.000 0.846 153 G HN 0.654 nan 8.290 nan 0.000 0.508 154 D N -1.407 119.001 120.400 0.013 0.000 2.193 154 D HA 0.619 5.259 4.640 -0.001 0.000 0.244 154 D C 0.391 176.699 176.300 0.012 0.000 1.064 154 D CA -0.351 53.656 54.000 0.012 0.000 0.845 154 D CB 1.520 42.323 40.800 0.005 0.000 1.148 154 D HN 0.391 nan 8.370 nan 0.000 0.464 155 C N 2.236 121.548 119.300 0.019 0.000 3.386 155 C HA 0.112 4.571 4.460 -0.001 0.000 0.279 155 C C 2.103 177.102 174.990 0.015 0.000 1.508 155 C CA 0.227 59.258 59.018 0.022 0.000 1.801 155 C CB -1.230 26.542 27.740 0.053 0.000 2.798 155 C HN 0.770 nan 8.230 nan 0.000 0.605 156 S N 1.554 117.258 115.700 0.007 0.000 2.419 156 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 156 S C 1.940 176.535 174.600 -0.008 0.000 1.016 156 S CA 1.373 59.573 58.200 0.001 0.000 0.974 156 S CB -0.280 62.918 63.200 -0.002 0.000 0.786 156 S HN 0.616 nan 8.310 nan 0.000 0.492 157 A N 1.421 124.235 122.820 -0.010 0.000 1.933 157 A HA 0.117 4.437 4.320 -0.001 0.000 0.218 157 A C 2.164 179.733 177.584 -0.026 0.000 1.175 157 A CA 1.331 53.357 52.037 -0.018 0.000 0.628 157 A CB -0.655 18.336 19.000 -0.016 0.000 0.814 157 A HN 0.481 nan 8.150 nan 0.000 0.444 158 L N -0.989 120.224 121.223 -0.017 0.000 2.270 158 L HA 0.140 4.479 4.340 -0.001 0.000 0.210 158 L C 2.734 179.600 176.870 -0.006 0.000 1.104 158 L CA 1.398 56.230 54.840 -0.013 0.000 0.804 158 L CB -0.920 41.134 42.059 -0.007 0.000 0.937 158 L HN 0.377 nan 8.230 nan 0.000 0.450 159 A N -1.638 121.182 122.820 0.000 0.000 1.897 159 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 159 A C 2.433 179.999 177.584 -0.030 0.000 1.181 159 A CA 1.732 53.771 52.037 0.003 0.000 0.620 159 A CB -0.655 18.351 19.000 0.010 0.000 0.821 159 A HN 0.393 nan 8.150 nan 0.000 0.443 160 S N 0.247 115.920 115.700 -0.045 0.000 2.383 160 S HA -0.201 4.269 4.470 -0.001 0.000 0.229 160 S C 1.882 176.399 174.600 -0.138 0.000 1.030 160 S CA 1.680 59.838 58.200 -0.070 0.000 1.002 160 S CB -0.370 62.797 63.200 -0.055 0.000 0.829 160 S HN 0.889 nan 8.310 nan 0.000 0.467 161 E N 0.782 120.873 120.200 -0.182 0.000 2.216 161 E HA -0.013 4.336 4.350 -0.001 0.000 0.192 161 E C 1.738 177.973 176.600 -0.608 0.000 0.988 161 E CA 0.747 56.901 56.400 -0.409 0.000 0.834 161 E CB -0.305 29.180 29.700 -0.359 0.000 0.772 161 E HN 0.305 nan 8.360 nan 0.000 0.479 162 V N 1.847 121.625 119.914 -0.227 0.000 2.358 162 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 162 V C 2.636 178.710 176.094 -0.032 0.000 1.047 162 V CA 1.776 64.054 62.300 -0.037 0.000 1.035 162 V CB -0.682 31.183 31.823 0.070 0.000 0.658 162 V HN 0.483 nan 8.190 nan 0.000 0.452 163 A N -0.199 122.587 122.820 -0.057 0.000 1.883 163 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 163 A C 2.583 180.141 177.584 -0.044 0.000 1.186 163 A CA 2.380 54.400 52.037 -0.028 0.000 0.624 163 A CB -0.949 18.031 19.000 -0.032 0.000 0.822 163 A HN 0.514 nan 8.150 nan 0.000 0.444 164 S N -1.669 113.952 115.700 -0.132 0.000 2.400 164 S HA -0.184 4.286 4.470 -0.001 0.000 0.232 164 S C 1.896 176.472 174.600 -0.039 0.000 1.025 164 S CA 1.735 59.855 58.200 -0.134 0.000 0.993 164 S CB -0.543 62.515 63.200 -0.237 0.000 0.808 164 S HN 0.579 nan 8.310 nan 0.000 0.478 165 Y N 0.895 121.218 120.300 0.038 0.000 2.337 165 Y HA 0.089 4.639 4.550 -0.000 0.000 0.293 165 Y C 2.896 178.818 175.900 0.037 0.000 1.123 165 Y CA -0.298 57.827 58.100 0.042 0.000 1.201 165 Y CB -1.306 37.187 38.460 0.054 0.000 1.011 165 Y HN 0.371 nan 8.280 nan 0.000 0.545 166 C N -0.183 119.224 119.300 0.177 0.000 2.450 166 C HA -0.122 4.337 4.460 -0.001 0.000 0.279 166 C C 2.297 177.335 174.990 0.080 0.000 1.335 166 C CA 0.711 59.797 59.018 0.113 0.000 1.749 166 C CB -0.704 27.088 27.740 0.086 0.000 1.963 166 C HN 0.485 nan 8.230 nan 0.000 0.501 167 D N 0.588 121.026 120.400 0.064 0.000 2.117 167 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 167 D C 2.406 178.737 176.300 0.052 0.000 0.982 167 D CA 0.852 54.879 54.000 0.045 0.000 0.828 167 D CB -0.430 40.385 40.800 0.024 0.000 0.967 167 D HN 0.313 nan 8.370 nan 0.000 0.464 168 R N 0.655 121.200 120.500 0.075 0.000 2.119 168 R HA -0.122 4.218 4.340 -0.001 0.000 0.246 168 R C 2.361 178.688 176.300 0.045 0.000 1.146 168 R CA 0.552 56.695 56.100 0.071 0.000 0.962 168 R CB -1.035 29.331 30.300 0.110 0.000 0.863 168 R HN 0.188 nan 8.270 nan 0.000 0.442 169 V N 0.351 120.296 119.914 0.052 0.000 2.295 169 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 169 V C 2.602 178.711 176.094 0.026 0.000 1.049 169 V CA 1.599 63.916 62.300 0.029 0.000 1.024 169 V CB -0.547 31.302 31.823 0.044 0.000 0.648 169 V HN 0.039 nan 8.190 nan 0.000 0.447 170 V N 0.350 120.287 119.914 0.038 0.000 2.233 170 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 170 V C 2.783 178.894 176.094 0.028 0.000 1.050 170 V CA 2.274 64.596 62.300 0.037 0.000 1.010 170 V CB -1.264 30.581 31.823 0.037 0.000 0.637 170 V HN 0.569 nan 8.190 nan 0.000 0.444 171 A N -0.137 122.698 122.820 0.025 0.000 1.958 171 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 171 A C 2.306 179.897 177.584 0.012 0.000 1.178 171 A CA 2.599 54.647 52.037 0.019 0.000 0.642 171 A CB -0.813 18.199 19.000 0.020 0.000 0.816 171 A HN 0.687 nan 8.150 nan 0.000 0.453 172 A N -0.723 122.099 122.820 0.004 0.000 2.067 172 A HA 0.200 4.520 4.320 -0.001 0.000 0.217 172 A C 1.903 179.478 177.584 -0.016 0.000 1.156 172 A CA 1.574 53.604 52.037 -0.013 0.000 0.683 172 A CB -0.543 18.439 19.000 -0.029 0.000 0.808 172 A HN 1.183 nan 8.150 nan 0.000 0.455 173 V N -3.890 116.025 119.914 0.002 0.000 3.578 173 V HA 0.272 4.392 4.120 -0.001 0.000 0.290 173 V C 0.702 176.823 176.094 0.045 0.000 1.376 173 V CA 0.227 62.541 62.300 0.023 0.000 1.083 173 V CB -0.344 31.509 31.823 0.051 0.000 0.911 173 V HN 0.191 nan 8.190 nan 0.000 0.433 174 S N 0.000 115.720 115.700 0.033 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.219 58.200 0.031 0.000 1.107 174 S CB 0.000 63.217 63.200 0.028 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517