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 2ek5_1_C DATA FIRST_RESID 3 DATA SEQUENCE VPLYKQIASL IEDSIVDGTL SIDQRVPSTN ELAAFHRINP ATARNGLTLL DATA SEQUENCE VEAGILYKKR GIGXFVSAQA PALIRERRDA AFAATYVAPL IDESIHLGFT DATA SEQUENCE RARIHALLDQ VAESRGLY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.035 176.094 -0.099 0.000 1.182 3 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 3 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 4 P HA 0.205 nan 4.420 nan 0.000 0.267 4 P C 0.949 178.161 177.300 -0.147 0.000 1.200 4 P CA -0.281 62.757 63.100 -0.103 0.000 0.772 4 P CB 0.582 32.209 31.700 -0.120 0.000 0.855 5 L N 2.489 123.714 121.223 0.003 0.000 1.978 5 L HA -0.230 4.110 4.340 -0.000 0.000 0.218 5 L C 2.285 179.162 176.870 0.013 0.000 1.075 5 L CA 2.462 57.312 54.840 0.016 0.000 0.767 5 L CB -1.595 40.508 42.059 0.072 0.000 0.890 5 L HN 0.564 nan 8.230 nan 0.000 0.434 6 Y N 1.140 121.430 120.300 -0.017 0.000 2.256 6 Y HA -0.208 4.341 4.550 -0.001 0.000 0.288 6 Y C 2.257 178.152 175.900 -0.008 0.000 1.155 6 Y CA 1.397 59.491 58.100 -0.010 0.000 1.203 6 Y CB -1.214 37.242 38.460 -0.006 0.000 0.980 6 Y HN 0.304 nan 8.280 nan 0.000 0.530 7 K N 0.293 120.323 120.400 -0.617 0.000 2.400 7 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 7 K C 1.656 178.133 176.600 -0.205 0.000 1.033 7 K CA 0.660 56.702 56.287 -0.407 0.000 1.021 7 K CB -0.215 31.965 32.500 -0.532 0.000 0.808 7 K HN 0.445 nan 8.250 nan 0.000 0.505 8 Q N 1.045 120.739 119.800 -0.177 0.000 2.083 8 Q HA -0.080 4.259 4.340 -0.000 0.000 0.198 8 Q C 2.137 178.086 176.000 -0.085 0.000 0.969 8 Q CA 1.442 57.175 55.803 -0.116 0.000 0.838 8 Q CB -0.230 28.442 28.738 -0.110 0.000 0.900 8 Q HN 0.513 nan 8.270 nan 0.000 0.436 9 I N -2.617 117.916 120.570 -0.062 0.000 2.761 9 I HA 0.045 4.215 4.170 -0.000 0.000 0.261 9 I C 1.961 178.087 176.117 0.014 0.000 1.198 9 I CA 1.226 62.518 61.300 -0.013 0.000 1.482 9 I CB -0.477 37.547 38.000 0.041 0.000 1.100 9 I HN -0.093 nan 8.210 nan 0.000 0.445 10 A N 0.281 123.097 122.820 -0.007 0.000 1.968 10 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 10 A C 2.469 180.052 177.584 -0.002 0.000 1.169 10 A CA 1.595 53.635 52.037 0.005 0.000 0.638 10 A CB -0.976 18.022 19.000 -0.004 0.000 0.812 10 A HN 0.480 nan 8.150 nan 0.000 0.446 11 S N -0.698 114.988 115.700 -0.023 0.000 2.406 11 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 11 S C 1.854 176.455 174.600 0.002 0.000 1.020 11 S CA 0.880 59.071 58.200 -0.015 0.000 0.965 11 S CB -0.320 62.860 63.200 -0.032 0.000 0.798 11 S HN 0.363 nan 8.310 nan 0.000 0.488 12 L N 1.337 122.564 121.223 0.006 0.000 2.093 12 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 12 L C 2.195 179.096 176.870 0.051 0.000 1.085 12 L CA 1.427 56.286 54.840 0.031 0.000 0.755 12 L CB -1.193 40.895 42.059 0.048 0.000 0.904 12 L HN 0.417 nan 8.230 nan 0.000 0.435 13 I N -0.311 120.287 120.570 0.047 0.000 2.252 13 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 13 I C 2.389 178.526 176.117 0.033 0.000 1.102 13 I CA 1.018 62.342 61.300 0.041 0.000 1.385 13 I CB -0.157 37.861 38.000 0.031 0.000 1.064 13 I HN 0.303 nan 8.210 nan 0.000 0.414 14 E N 0.836 121.053 120.200 0.027 0.000 2.085 14 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 14 E C 1.742 178.358 176.600 0.027 0.000 0.994 14 E CA 1.453 57.868 56.400 0.026 0.000 0.801 14 E CB -0.120 29.593 29.700 0.021 0.000 0.743 14 E HN 0.451 nan 8.360 nan 0.000 0.453 15 D N 0.271 120.687 120.400 0.026 0.000 2.104 15 D HA -0.121 4.518 4.640 -0.000 0.000 0.194 15 D C 2.082 178.401 176.300 0.031 0.000 0.994 15 D CA 1.044 55.060 54.000 0.027 0.000 0.830 15 D CB -0.310 40.507 40.800 0.028 0.000 0.959 15 D HN -0.019 nan 8.370 nan 0.000 0.452 16 S N 0.147 115.870 115.700 0.038 0.000 2.399 16 S HA -0.068 4.401 4.470 -0.000 0.000 0.231 16 S C 2.175 176.793 174.600 0.030 0.000 1.022 16 S CA 0.383 58.605 58.200 0.038 0.000 0.983 16 S CB -0.063 63.164 63.200 0.045 0.000 0.803 16 S HN 0.277 nan 8.310 nan 0.000 0.480 17 I N 0.912 121.500 120.570 0.030 0.000 2.202 17 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 17 I C 2.166 178.299 176.117 0.028 0.000 1.091 17 I CA 0.929 62.247 61.300 0.030 0.000 1.368 17 I CB -0.509 37.511 38.000 0.034 0.000 1.058 17 I HN 0.148 nan 8.210 nan 0.000 0.410 18 V N 0.873 120.802 119.914 0.025 0.000 2.332 18 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 18 V C 1.895 178.000 176.094 0.019 0.000 1.055 18 V CA 1.993 64.305 62.300 0.021 0.000 1.038 18 V CB -0.685 31.148 31.823 0.018 0.000 0.651 18 V HN 0.406 nan 8.190 nan 0.000 0.450 19 D N -0.120 120.293 120.400 0.021 0.000 2.310 19 D HA 0.052 4.692 4.640 -0.000 0.000 0.212 19 D C 1.892 178.203 176.300 0.019 0.000 0.965 19 D CA 1.278 55.290 54.000 0.020 0.000 0.879 19 D CB -0.065 40.749 40.800 0.023 0.000 0.921 19 D HN 0.557 nan 8.370 nan 0.000 0.510 20 G N -0.196 108.616 108.800 0.021 0.000 2.176 20 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 20 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 20 G C 1.339 176.250 174.900 0.019 0.000 0.979 20 G CA 0.861 45.973 45.100 0.021 0.000 0.641 20 G HN 0.328 nan 8.290 nan 0.000 0.530 21 T N 0.014 114.580 114.554 0.020 0.000 2.833 21 T HA 0.119 4.469 4.350 -0.000 0.000 0.269 21 T C 1.107 175.816 174.700 0.015 0.000 1.054 21 T CA 1.126 63.237 62.100 0.018 0.000 1.135 21 T CB 0.081 68.965 68.868 0.026 0.000 0.869 21 T HN 0.353 nan 8.240 nan 0.000 0.466 22 L N 1.911 123.145 121.223 0.018 0.000 2.316 22 L HA 0.368 4.708 4.340 -0.000 0.000 0.280 22 L C -0.272 176.612 176.870 0.023 0.000 1.006 22 L CA -0.604 54.244 54.840 0.013 0.000 0.836 22 L CB 1.694 43.760 42.059 0.010 0.000 1.221 22 L HN 0.062 nan 8.230 nan 0.000 0.418 23 S N 3.354 119.070 115.700 0.026 0.000 2.632 23 S HA 0.448 4.918 4.470 -0.000 0.000 0.267 23 S C 0.294 174.930 174.600 0.061 0.000 1.276 23 S CA -0.769 57.455 58.200 0.040 0.000 0.998 23 S CB 1.355 64.578 63.200 0.039 0.000 0.953 23 S HN 0.283 nan 8.310 nan 0.000 0.547 24 I N 2.441 123.054 120.570 0.073 0.000 2.815 24 I HA -0.052 4.118 4.170 -0.000 0.000 0.291 24 I C 0.735 176.936 176.117 0.139 0.000 1.209 24 I CA 0.960 62.323 61.300 0.106 0.000 1.431 24 I CB -0.544 37.511 38.000 0.091 0.000 1.351 24 I HN 0.716 nan 8.210 nan 0.000 0.585 25 D N 2.501 123.029 120.400 0.212 0.000 3.059 25 D HA -0.220 4.420 4.640 -0.000 0.000 0.220 25 D C 0.519 176.999 176.300 0.300 0.000 1.169 25 D CA 0.891 55.062 54.000 0.284 0.000 0.902 25 D CB -0.712 40.219 40.800 0.217 0.000 1.116 25 D HN 0.762 nan 8.370 nan 0.000 0.417 26 Q N 0.303 120.207 119.800 0.172 0.000 2.230 26 Q HA 0.309 4.649 4.340 -0.000 0.000 0.248 26 Q C 0.129 176.073 176.000 -0.092 0.000 0.915 26 Q CA -0.661 55.188 55.803 0.077 0.000 0.900 26 Q CB 1.215 29.965 28.738 0.019 0.000 1.229 26 Q HN 0.138 nan 8.270 nan 0.000 0.439 27 R N 2.265 122.573 120.500 -0.320 0.000 2.491 27 R HA 0.205 4.545 4.340 -0.000 0.000 0.283 27 R C -0.337 175.732 176.300 -0.385 0.000 1.072 27 R CA -0.271 55.369 56.100 -0.767 0.000 1.048 27 R CB 0.508 30.348 30.300 -0.766 0.000 0.983 27 R HN 0.551 nan 8.270 nan 0.000 0.450 28 V N 2.426 122.126 119.914 -0.356 0.000 2.904 28 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 28 V C -2.178 173.818 176.094 -0.162 0.000 1.067 28 V CA -2.151 60.036 62.300 -0.188 0.000 1.044 28 V CB 0.761 32.505 31.823 -0.133 0.000 1.050 28 V HN 0.730 nan 8.190 nan 0.000 0.475 29 P HA 0.171 nan 4.420 nan 0.000 0.267 29 P C -0.067 177.191 177.300 -0.070 0.000 1.200 29 P CA 0.202 63.260 63.100 -0.071 0.000 0.772 29 P CB 0.255 31.938 31.700 -0.029 0.000 0.855 30 S N -0.035 115.629 115.700 -0.060 0.000 2.603 30 S HA 0.112 4.582 4.470 -0.000 0.000 0.268 30 S C 1.517 176.100 174.600 -0.028 0.000 1.317 30 S CA 0.174 58.345 58.200 -0.049 0.000 1.012 30 S CB 0.223 63.397 63.200 -0.043 0.000 0.926 30 S HN 0.618 nan 8.310 nan 0.000 0.539 31 T N 0.484 115.026 114.554 -0.020 0.000 2.737 31 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 31 T C 1.309 176.007 174.700 -0.004 0.000 1.040 31 T CA 1.897 63.992 62.100 -0.009 0.000 1.142 31 T CB -0.966 67.899 68.868 -0.004 0.000 0.861 31 T HN 0.633 nan 8.240 nan 0.000 0.456 32 N N 2.246 120.943 118.700 -0.005 0.000 2.058 32 N HA -0.077 4.663 4.740 -0.000 0.000 0.191 32 N C 1.971 177.486 175.510 0.008 0.000 1.037 32 N CA 1.780 54.831 53.050 0.001 0.000 0.848 32 N CB -0.358 38.127 38.487 -0.003 0.000 1.021 32 N HN 0.850 nan 8.380 nan 0.000 0.422 33 E N 0.527 120.729 120.200 0.004 0.000 2.347 33 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 33 E C 1.708 178.340 176.600 0.054 0.000 1.008 33 E CA 0.498 56.911 56.400 0.022 0.000 0.852 33 E CB -0.255 29.445 29.700 -0.001 0.000 0.783 33 E HN 0.343 nan 8.360 nan 0.000 0.505 34 L N 0.903 122.132 121.223 0.010 0.000 2.023 34 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 34 L C 2.751 179.579 176.870 -0.070 0.000 1.073 34 L CA 1.062 55.870 54.840 -0.055 0.000 0.745 34 L CB -0.470 41.555 42.059 -0.056 0.000 0.900 34 L HN 0.248 nan 8.230 nan 0.000 0.435 35 A N 0.185 123.000 122.820 -0.008 0.000 1.841 35 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 35 A C 2.447 180.054 177.584 0.038 0.000 1.199 35 A CA 2.037 54.082 52.037 0.014 0.000 0.621 35 A CB -1.095 17.915 19.000 0.018 0.000 0.835 35 A HN 0.431 nan 8.150 nan 0.000 0.445 36 A N -1.763 121.090 122.820 0.054 0.000 2.093 36 A HA -0.123 4.197 4.320 -0.000 0.000 0.222 36 A C 1.914 179.590 177.584 0.154 0.000 1.162 36 A CA 2.025 54.110 52.037 0.079 0.000 0.655 36 A CB -0.631 18.406 19.000 0.063 0.000 0.805 36 A HN 0.976 nan 8.150 nan 0.000 0.461 37 F N -1.198 118.731 119.950 -0.035 0.000 2.582 37 F HA 0.205 4.731 4.527 -0.000 0.000 0.290 37 F C 1.578 177.412 175.800 0.056 0.000 1.115 37 F CA 0.814 58.787 58.000 -0.045 0.000 1.445 37 F CB -0.394 38.518 39.000 -0.147 0.000 1.126 37 F HN 0.414 nan 8.300 nan 0.000 0.574 38 H N 1.071 119.961 119.070 -0.300 0.000 2.549 38 H HA 0.301 4.857 4.556 -0.000 0.000 0.279 38 H C -0.104 175.137 175.328 -0.144 0.000 1.018 38 H CA -0.333 55.487 56.048 -0.380 0.000 1.175 38 H CB 0.239 29.741 29.762 -0.433 0.000 1.485 38 H HN -0.126 nan 8.280 nan 0.000 0.543 39 R N 0.336 120.869 120.500 0.056 0.000 3.336 39 R HA -0.150 4.190 4.340 -0.000 0.000 0.260 39 R C -0.917 175.396 176.300 0.022 0.000 1.032 39 R CA 0.596 56.719 56.100 0.038 0.000 0.693 39 R CB -2.843 27.474 30.300 0.029 0.000 1.134 39 R HN 0.424 nan 8.270 nan 0.000 0.433 40 I N 0.537 121.123 120.570 0.027 0.000 3.239 40 I HA 0.290 4.460 4.170 -0.000 0.000 0.314 40 I C 0.436 176.565 176.117 0.020 0.000 1.126 40 I CA -1.324 59.988 61.300 0.020 0.000 0.973 40 I CB 1.743 39.759 38.000 0.027 0.000 1.252 40 I HN 0.045 nan 8.210 nan 0.000 0.463 41 N N 3.402 122.112 118.700 0.017 0.000 2.455 41 N HA 0.220 4.959 4.740 -0.000 0.000 0.280 41 N C -2.226 173.292 175.510 0.013 0.000 1.055 41 N CA -1.781 51.277 53.050 0.012 0.000 0.961 41 N CB 1.188 39.679 38.487 0.007 0.000 1.121 41 N HN 0.292 nan 8.380 nan 0.000 0.476 42 P HA -0.257 nan 4.420 nan 0.000 0.218 42 P C 1.076 178.380 177.300 0.005 0.000 1.147 42 P CA 1.630 64.734 63.100 0.008 0.000 0.827 42 P CB 0.170 31.872 31.700 0.004 0.000 0.778 43 A N 0.025 122.845 122.820 0.000 0.000 1.858 43 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 43 A C 2.438 180.019 177.584 -0.005 0.000 1.190 43 A CA 2.614 54.644 52.037 -0.010 0.000 0.617 43 A CB -1.897 17.091 19.000 -0.020 0.000 0.827 43 A HN 0.190 nan 8.150 nan 0.000 0.443 44 T N 0.422 114.984 114.554 0.013 0.000 2.635 44 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 44 T C 2.237 176.981 174.700 0.073 0.000 1.040 44 T CA 2.116 64.247 62.100 0.051 0.000 1.156 44 T CB -0.670 68.237 68.868 0.065 0.000 0.863 44 T HN 0.654 nan 8.240 nan 0.000 0.430 45 A N 1.729 124.579 122.820 0.050 0.000 1.873 45 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 45 A C 2.246 179.856 177.584 0.043 0.000 1.193 45 A CA 2.438 54.503 52.037 0.046 0.000 0.629 45 A CB -0.706 18.308 19.000 0.023 0.000 0.826 45 A HN 0.351 nan 8.150 nan 0.000 0.447 46 R N 0.530 121.045 120.500 0.025 0.000 2.103 46 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 46 R C 1.881 178.198 176.300 0.028 0.000 1.142 46 R CA 2.286 58.397 56.100 0.017 0.000 0.960 46 R CB -0.973 29.328 30.300 0.002 0.000 0.858 46 R HN 0.801 nan 8.270 nan 0.000 0.439 47 N N -1.215 117.501 118.700 0.027 0.000 2.084 47 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 47 N C 1.736 177.342 175.510 0.160 0.000 1.030 47 N CA 1.054 54.122 53.050 0.030 0.000 0.849 47 N CB -0.360 38.071 38.487 -0.094 0.000 1.012 47 N HN 0.416 nan 8.380 nan 0.000 0.423 48 G N 2.037 110.948 108.800 0.185 0.000 2.459 48 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 48 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 48 G C 1.404 176.362 174.900 0.096 0.000 1.183 48 G CA 0.449 45.644 45.100 0.158 0.000 0.776 48 G HN 0.050 nan 8.290 nan 0.000 0.552 49 L N 1.211 122.473 121.223 0.066 0.000 2.042 49 L HA -0.082 4.257 4.340 -0.000 0.000 0.210 49 L C 3.132 180.032 176.870 0.050 0.000 1.076 49 L CA 2.134 56.999 54.840 0.043 0.000 0.749 49 L CB -1.758 40.314 42.059 0.022 0.000 0.893 49 L HN 0.231 nan 8.230 nan 0.000 0.432 50 T N 0.246 114.832 114.554 0.054 0.000 2.746 50 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 50 T C 1.971 176.711 174.700 0.066 0.000 1.039 50 T CA 1.218 63.349 62.100 0.052 0.000 1.142 50 T CB -0.418 68.473 68.868 0.039 0.000 0.866 50 T HN 0.146 nan 8.240 nan 0.000 0.444 51 L N 0.964 122.242 121.223 0.092 0.000 2.043 51 L HA -0.041 4.298 4.340 -0.000 0.000 0.212 51 L C 2.167 179.080 176.870 0.070 0.000 1.075 51 L CA 1.630 56.529 54.840 0.099 0.000 0.752 51 L CB -0.687 41.455 42.059 0.137 0.000 0.891 51 L HN 0.267 nan 8.230 nan 0.000 0.432 52 L N -2.059 119.201 121.223 0.063 0.000 2.056 52 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 52 L C 2.409 179.316 176.870 0.062 0.000 1.078 52 L CA 0.880 55.753 54.840 0.054 0.000 0.749 52 L CB -0.614 41.472 42.059 0.045 0.000 0.901 52 L HN 0.112 nan 8.230 nan 0.000 0.433 53 V N -0.551 119.401 119.914 0.063 0.000 2.427 53 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 53 V C 2.570 178.708 176.094 0.072 0.000 1.051 53 V CA 1.472 63.817 62.300 0.074 0.000 1.048 53 V CB -0.405 31.459 31.823 0.069 0.000 0.666 53 V HN 0.394 nan 8.190 nan 0.000 0.456 54 E N 0.420 120.657 120.200 0.061 0.000 2.077 54 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 54 E C 2.266 178.897 176.600 0.053 0.000 0.989 54 E CA 1.494 57.926 56.400 0.054 0.000 0.800 54 E CB -0.320 29.411 29.700 0.051 0.000 0.746 54 E HN 0.550 nan 8.360 nan 0.000 0.452 55 A N -0.434 122.418 122.820 0.054 0.000 2.168 55 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 55 A C 1.759 179.376 177.584 0.054 0.000 1.152 55 A CA 1.491 53.558 52.037 0.049 0.000 0.716 55 A CB -0.349 18.679 19.000 0.046 0.000 0.794 55 A HN 0.343 nan 8.150 nan 0.000 0.465 56 G N -1.047 107.793 108.800 0.067 0.000 2.176 56 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.253 56 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.253 56 G C 0.843 175.803 174.900 0.099 0.000 0.979 56 G CA 0.477 45.625 45.100 0.081 0.000 0.641 56 G HN 0.465 nan 8.290 nan 0.000 0.530 57 I N -0.820 119.802 120.570 0.087 0.000 2.394 57 I HA 0.092 4.262 4.170 -0.000 0.000 0.251 57 I C 0.997 177.183 176.117 0.115 0.000 1.136 57 I CA 0.861 62.214 61.300 0.088 0.000 1.425 57 I CB -0.087 37.950 38.000 0.063 0.000 1.079 57 I HN 0.142 nan 8.210 nan 0.000 0.425 58 L N -0.581 120.710 121.223 0.113 0.000 2.341 58 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 58 L C -0.739 176.237 176.870 0.176 0.000 1.009 58 L CA -0.813 54.085 54.840 0.097 0.000 0.819 58 L CB 1.630 43.711 42.059 0.037 0.000 1.323 58 L HN 0.062 nan 8.230 nan 0.000 0.425 59 Y N -0.779 119.591 120.300 0.116 0.000 2.581 59 Y HA 0.753 5.303 4.550 -0.000 0.000 0.345 59 Y C -1.006 174.989 175.900 0.159 0.000 1.036 59 Y CA -1.300 56.859 58.100 0.100 0.000 1.042 59 Y CB 1.400 39.895 38.460 0.057 0.000 1.289 59 Y HN 0.411 nan 8.280 nan 0.000 0.471 60 K N 2.314 122.878 120.400 0.273 0.000 2.164 60 K HA 0.454 4.774 4.320 -0.000 0.000 0.258 60 K C -1.207 175.529 176.600 0.226 0.000 0.951 60 K CA -1.057 55.356 56.287 0.209 0.000 0.844 60 K CB 1.804 34.389 32.500 0.142 0.000 1.099 60 K HN 0.628 nan 8.250 nan 0.000 0.435 61 K N 2.527 123.036 120.400 0.183 0.000 2.293 61 K HA 0.233 4.553 4.320 -0.000 0.000 0.267 61 K C -0.502 176.163 176.600 0.108 0.000 1.010 61 K CA -0.970 55.363 56.287 0.076 0.000 0.875 61 K CB 1.375 33.807 32.500 -0.112 0.000 1.106 61 K HN 0.292 nan 8.250 nan 0.000 0.450 62 R N 1.134 121.677 120.500 0.071 0.000 2.695 62 R HA -0.166 4.174 4.340 -0.000 0.000 0.304 62 R C 1.060 177.400 176.300 0.066 0.000 0.836 62 R CA 1.848 57.984 56.100 0.061 0.000 1.135 62 R CB -0.855 29.469 30.300 0.039 0.000 0.882 62 R HN 0.973 nan 8.270 nan 0.000 0.413 63 G N 3.442 112.281 108.800 0.065 0.000 2.196 63 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.268 63 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.268 63 G C 0.566 175.511 174.900 0.075 0.000 0.975 63 G CA 0.555 45.690 45.100 0.059 0.000 0.648 63 G HN 0.550 nan 8.290 nan 0.000 0.538 64 I N 0.537 121.180 120.570 0.121 0.000 3.939 64 I HA 0.557 4.727 4.170 -0.000 0.000 0.313 64 I C 1.510 177.718 176.117 0.153 0.000 1.274 64 I CA 1.406 62.801 61.300 0.159 0.000 1.301 64 I CB 0.699 38.842 38.000 0.238 0.000 1.105 64 I HN 1.085 nan 8.210 nan 0.000 0.427 68 V N 2.502 122.407 119.914 -0.015 0.000 2.439 68 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 68 V C 0.260 176.508 176.094 0.256 0.000 1.040 68 V CA -0.452 61.896 62.300 0.081 0.000 1.002 68 V CB 0.655 32.524 31.823 0.078 0.000 1.000 68 V HN 0.758 nan 8.190 nan 0.000 0.477 69 S N 4.460 120.365 115.700 0.341 0.000 2.576 69 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 69 S C 1.361 176.081 174.600 0.201 0.000 1.339 69 S CA -0.092 58.356 58.200 0.413 0.000 1.039 69 S CB 1.525 64.919 63.200 0.322 0.000 0.902 69 S HN 1.003 nan 8.310 nan 0.000 0.516 70 A N 1.657 124.559 122.820 0.137 0.000 2.076 70 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 70 A C 2.031 179.650 177.584 0.057 0.000 1.160 70 A CA 1.333 53.416 52.037 0.078 0.000 0.653 70 A CB -0.739 18.284 19.000 0.037 0.000 0.801 70 A HN 0.917 nan 8.150 nan 0.000 0.455 71 Q N -0.853 118.981 119.800 0.056 0.000 2.403 71 Q HA 0.325 4.665 4.340 -0.000 0.000 0.203 71 Q C 2.005 178.037 176.000 0.054 0.000 0.932 71 Q CA 0.285 56.113 55.803 0.043 0.000 0.945 71 Q CB -0.090 28.667 28.738 0.031 0.000 1.045 71 Q HN 0.666 nan 8.270 nan 0.000 0.511 72 A N 2.259 125.122 122.820 0.072 0.000 1.865 72 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 72 A C -0.441 177.171 177.584 0.048 0.000 1.191 72 A CA 1.275 53.353 52.037 0.067 0.000 0.623 72 A CB -1.435 17.613 19.000 0.079 0.000 0.826 72 A HN 0.220 nan 8.150 nan 0.000 0.444 73 P HA -0.186 nan 4.420 nan 0.000 0.215 73 P C 1.739 179.054 177.300 0.025 0.000 1.157 73 P CA 2.224 65.343 63.100 0.031 0.000 0.874 73 P CB -0.113 31.604 31.700 0.029 0.000 0.790 74 A N -1.128 121.707 122.820 0.025 0.000 1.929 74 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 74 A C 2.188 179.786 177.584 0.023 0.000 1.176 74 A CA 1.222 53.272 52.037 0.020 0.000 0.628 74 A CB -1.570 17.441 19.000 0.018 0.000 0.816 74 A HN 0.096 nan 8.150 nan 0.000 0.444 75 L N -0.475 120.765 121.223 0.029 0.000 2.083 75 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 75 L C 2.388 179.276 176.870 0.030 0.000 1.083 75 L CA 1.187 56.045 54.840 0.031 0.000 0.752 75 L CB -0.480 41.602 42.059 0.038 0.000 0.899 75 L HN 0.366 nan 8.230 nan 0.000 0.433 76 I N -1.084 119.504 120.570 0.030 0.000 2.315 76 I HA -0.205 3.964 4.170 -0.000 0.000 0.248 76 I C 2.763 178.894 176.117 0.023 0.000 1.117 76 I CA 0.604 61.920 61.300 0.027 0.000 1.404 76 I CB -0.313 37.703 38.000 0.028 0.000 1.071 76 I HN 0.219 nan 8.210 nan 0.000 0.419 77 R N 1.200 121.711 120.500 0.019 0.000 2.092 77 R HA -0.163 4.176 4.340 -0.000 0.000 0.231 77 R C 1.990 178.299 176.300 0.015 0.000 1.119 77 R CA 1.468 57.574 56.100 0.011 0.000 0.970 77 R CB -0.408 29.894 30.300 0.004 0.000 0.864 77 R HN 0.462 nan 8.270 nan 0.000 0.440 78 E N 0.218 120.430 120.200 0.020 0.000 2.047 78 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 78 E C 1.914 178.534 176.600 0.034 0.000 0.987 78 E CA 1.043 57.458 56.400 0.025 0.000 0.799 78 E CB 0.060 29.775 29.700 0.024 0.000 0.752 78 E HN 0.264 nan 8.360 nan 0.000 0.449 79 R N 0.053 120.573 120.500 0.033 0.000 2.091 79 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 79 R C 2.563 178.892 176.300 0.049 0.000 1.136 79 R CA 1.521 57.643 56.100 0.037 0.000 0.959 79 R CB -0.286 30.032 30.300 0.030 0.000 0.856 79 R HN 0.128 nan 8.270 nan 0.000 0.437 80 R N 0.384 120.914 120.500 0.049 0.000 2.148 80 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 80 R C 1.361 177.723 176.300 0.104 0.000 1.088 80 R CA 1.021 57.163 56.100 0.069 0.000 0.985 80 R CB -0.031 30.299 30.300 0.049 0.000 0.880 80 R HN 0.245 nan 8.270 nan 0.000 0.451 81 D N 0.794 121.239 120.400 0.075 0.000 2.123 81 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 81 D C 1.836 178.233 176.300 0.162 0.000 0.976 81 D CA 1.301 55.358 54.000 0.095 0.000 0.831 81 D CB -0.183 40.642 40.800 0.042 0.000 0.974 81 D HN 0.172 nan 8.370 nan 0.000 0.469 82 A N 1.227 124.111 122.820 0.108 0.000 1.902 82 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 82 A C 2.320 179.966 177.584 0.103 0.000 1.181 82 A CA 2.303 54.396 52.037 0.093 0.000 0.623 82 A CB -0.755 18.280 19.000 0.058 0.000 0.818 82 A HN 0.232 nan 8.150 nan 0.000 0.443 83 A N -1.215 121.670 122.820 0.108 0.000 1.902 83 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 83 A C 2.078 179.749 177.584 0.145 0.000 1.181 83 A CA 1.649 53.742 52.037 0.094 0.000 0.623 83 A CB -0.755 18.298 19.000 0.089 0.000 0.818 83 A HN 0.694 nan 8.150 nan 0.000 0.443 84 F N 0.944 120.947 119.950 0.089 0.000 2.102 84 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 84 F C 2.530 178.428 175.800 0.164 0.000 1.105 84 F CA 1.323 59.428 58.000 0.174 0.000 1.239 84 F CB -0.385 38.679 39.000 0.108 0.000 0.991 84 F HN 0.254 nan 8.300 nan 0.000 0.474 85 A N 0.378 123.351 122.820 0.255 0.000 1.877 85 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 85 A C 2.385 179.968 177.584 -0.003 0.000 1.186 85 A CA 1.924 54.037 52.037 0.127 0.000 0.620 85 A CB -1.590 17.492 19.000 0.138 0.000 0.822 85 A HN 0.510 nan 8.150 nan 0.000 0.443 86 A N -1.393 121.422 122.820 -0.008 0.000 1.930 86 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 86 A C 2.279 179.780 177.584 -0.138 0.000 1.175 86 A CA 2.175 54.179 52.037 -0.055 0.000 0.627 86 A CB -0.953 18.025 19.000 -0.036 0.000 0.815 86 A HN 0.433 nan 8.150 nan 0.000 0.443 87 T N -1.808 112.620 114.554 -0.211 0.000 2.894 87 T HA 0.009 4.359 4.350 -0.000 0.000 0.258 87 T C 1.513 175.837 174.700 -0.626 0.000 1.043 87 T CA 1.645 63.480 62.100 -0.443 0.000 1.141 87 T CB -0.276 68.244 68.868 -0.579 0.000 0.873 87 T HN 0.611 nan 8.240 nan 0.000 0.449 88 Y N -0.250 119.818 120.300 -0.387 0.000 2.607 88 Y HA 0.282 4.832 4.550 -0.000 0.000 0.276 88 Y C 2.344 178.072 175.900 -0.287 0.000 1.117 88 Y CA -0.241 57.620 58.100 -0.398 0.000 1.273 88 Y CB -0.169 37.895 38.460 -0.660 0.000 1.282 88 Y HN -0.071 nan 8.280 nan 0.000 0.514 89 V N 0.075 119.921 119.914 -0.113 0.000 2.302 89 V HA -0.188 3.931 4.120 -0.000 0.000 0.243 89 V C 2.550 178.622 176.094 -0.036 0.000 1.036 89 V CA 1.672 63.947 62.300 -0.042 0.000 1.020 89 V CB -1.357 30.480 31.823 0.023 0.000 0.657 89 V HN 0.371 nan 8.190 nan 0.000 0.453 90 A N 1.583 124.379 122.820 -0.040 0.000 1.903 90 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 90 A C 0.908 178.469 177.584 -0.039 0.000 1.191 90 A CA 2.522 54.539 52.037 -0.033 0.000 0.638 90 A CB -2.079 16.899 19.000 -0.037 0.000 0.823 90 A HN 0.596 nan 8.150 nan 0.000 0.451 91 P HA -0.124 nan 4.420 nan 0.000 0.217 91 P C 1.725 179.007 177.300 -0.031 0.000 1.151 91 P CA 1.247 64.314 63.100 -0.055 0.000 0.828 91 P CB -0.205 31.443 31.700 -0.088 0.000 0.788 92 L N -0.244 120.959 121.223 -0.034 0.000 2.042 92 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 92 L C 2.371 179.237 176.870 -0.007 0.000 1.076 92 L CA 1.939 56.765 54.840 -0.024 0.000 0.749 92 L CB -1.388 40.648 42.059 -0.037 0.000 0.893 92 L HN -0.194 nan 8.230 nan 0.000 0.432 93 I N 0.067 120.632 120.570 -0.008 0.000 2.179 93 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 93 I C 2.180 178.317 176.117 0.034 0.000 1.088 93 I CA 1.450 62.754 61.300 0.008 0.000 1.357 93 I CB -1.426 36.575 38.000 0.002 0.000 1.051 93 I HN 0.348 nan 8.210 nan 0.000 0.409 94 D N 0.406 120.820 120.400 0.024 0.000 2.144 94 D HA -0.213 4.426 4.640 -0.000 0.000 0.199 94 D C 2.063 178.406 176.300 0.071 0.000 0.984 94 D CA 1.105 55.126 54.000 0.035 0.000 0.834 94 D CB -0.125 40.678 40.800 0.005 0.000 0.955 94 D HN 0.344 nan 8.370 nan 0.000 0.465 95 E N 0.813 121.053 120.200 0.068 0.000 2.106 95 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 95 E C 1.963 178.688 176.600 0.208 0.000 0.984 95 E CA 1.041 57.514 56.400 0.122 0.000 0.806 95 E CB -0.266 29.485 29.700 0.084 0.000 0.750 95 E HN -0.005 nan 8.360 nan 0.000 0.458 96 S N -0.629 115.178 115.700 0.178 0.000 2.370 96 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 96 S C 1.916 176.663 174.600 0.245 0.000 1.033 96 S CA 1.401 59.769 58.200 0.281 0.000 1.011 96 S CB -0.357 62.933 63.200 0.150 0.000 0.852 96 S HN 0.394 nan 8.310 nan 0.000 0.457 97 I N 0.845 121.504 120.570 0.149 0.000 2.252 97 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 97 I C 2.568 178.734 176.117 0.082 0.000 1.102 97 I CA 1.521 62.879 61.300 0.097 0.000 1.385 97 I CB -0.609 37.436 38.000 0.076 0.000 1.064 97 I HN 0.499 nan 8.210 nan 0.000 0.414 98 H N 1.278 120.363 119.070 0.026 0.000 2.421 98 H HA -0.129 4.426 4.556 -0.001 0.000 0.298 98 H C 1.834 177.146 175.328 -0.026 0.000 1.087 98 H CA 1.234 57.284 56.048 0.003 0.000 1.330 98 H CB 0.319 30.089 29.762 0.013 0.000 1.388 98 H HN 0.168 nan 8.280 nan 0.000 0.526 99 L N 0.342 121.507 121.223 -0.096 0.000 2.592 99 L HA 0.141 4.481 4.340 -0.000 0.000 0.227 99 L C 1.415 177.992 176.870 -0.487 0.000 1.127 99 L CA 1.196 55.867 54.840 -0.281 0.000 0.884 99 L CB -0.629 41.392 42.059 -0.064 0.000 1.065 99 L HN 0.591 nan 8.230 nan 0.000 0.457 100 G N 0.180 108.794 108.800 -0.310 0.000 2.204 100 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 100 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 100 G C -0.174 174.520 174.900 -0.344 0.000 1.062 100 G CA -0.309 44.613 45.100 -0.296 0.000 0.798 100 G HN 0.157 nan 8.290 nan 0.000 0.496 101 F N 0.484 120.427 119.950 -0.012 0.000 2.420 101 F HA 0.647 5.174 4.527 -0.000 0.000 0.342 101 F C 1.019 176.820 175.800 0.001 0.000 1.113 101 F CA -0.296 57.701 58.000 -0.004 0.000 1.059 101 F CB 1.883 40.881 39.000 -0.003 0.000 1.128 101 F HN 0.047 nan 8.300 nan 0.000 0.475 102 T N 2.397 117.072 114.554 0.201 0.000 2.899 102 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 102 T C 1.565 176.337 174.700 0.120 0.000 1.033 102 T CA -0.313 61.861 62.100 0.124 0.000 1.084 102 T CB 0.750 69.675 68.868 0.095 0.000 0.979 102 T HN 0.784 nan 8.240 nan 0.000 0.532 103 R N 2.502 123.058 120.500 0.094 0.000 2.105 103 R HA -0.099 4.240 4.340 -0.000 0.000 0.239 103 R C 2.399 178.780 176.300 0.135 0.000 1.135 103 R CA 1.917 58.065 56.100 0.080 0.000 0.967 103 R CB -0.773 29.584 30.300 0.095 0.000 0.861 103 R HN 0.758 nan 8.270 nan 0.000 0.442 104 A N 0.699 123.613 122.820 0.158 0.000 1.908 104 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 104 A C 2.147 179.812 177.584 0.135 0.000 1.181 104 A CA 1.689 53.829 52.037 0.172 0.000 0.627 104 A CB -0.527 18.534 19.000 0.102 0.000 0.818 104 A HN 0.314 nan 8.150 nan 0.000 0.445 105 R N -0.030 120.533 120.500 0.104 0.000 2.096 105 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 105 R C 1.707 178.010 176.300 0.005 0.000 1.127 105 R CA 1.582 57.729 56.100 0.078 0.000 0.968 105 R CB -0.500 29.889 30.300 0.149 0.000 0.861 105 R HN 0.462 nan 8.270 nan 0.000 0.440 106 I N 0.358 120.914 120.570 -0.024 0.000 2.315 106 I HA -0.230 3.939 4.170 -0.000 0.000 0.248 106 I C 2.067 178.119 176.117 -0.109 0.000 1.117 106 I CA 1.421 62.648 61.300 -0.120 0.000 1.404 106 I CB -1.363 36.550 38.000 -0.144 0.000 1.071 106 I HN 0.300 nan 8.210 nan 0.000 0.419 107 H N 0.903 119.960 119.070 -0.021 0.000 2.353 107 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 107 H C 2.237 177.546 175.328 -0.031 0.000 1.090 107 H CA 1.717 57.752 56.048 -0.021 0.000 1.327 107 H CB 0.033 29.790 29.762 -0.008 0.000 1.383 107 H HN 0.295 nan 8.280 nan 0.000 0.508 108 A N 0.886 123.767 122.820 0.100 0.000 1.930 108 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 108 A C 2.488 180.069 177.584 -0.005 0.000 1.175 108 A CA 1.044 53.106 52.037 0.040 0.000 0.627 108 A CB -0.631 18.391 19.000 0.036 0.000 0.815 108 A HN 0.267 nan 8.150 nan 0.000 0.443 109 L N -0.880 120.319 121.223 -0.040 0.000 2.093 109 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 109 L C 2.126 178.956 176.870 -0.066 0.000 1.085 109 L CA 1.367 56.159 54.840 -0.079 0.000 0.755 109 L CB -0.605 41.359 42.059 -0.157 0.000 0.904 109 L HN 0.257 nan 8.230 nan 0.000 0.435 110 L N -0.321 120.868 121.223 -0.057 0.000 2.012 110 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 110 L C 2.249 179.091 176.870 -0.048 0.000 1.073 110 L CA 1.805 56.616 54.840 -0.049 0.000 0.748 110 L CB -1.196 40.844 42.059 -0.031 0.000 0.891 110 L HN 0.332 nan 8.230 nan 0.000 0.431 111 D N -1.370 119.007 120.400 -0.039 0.000 2.149 111 D HA -0.153 4.486 4.640 -0.000 0.000 0.201 111 D C 2.228 178.499 176.300 -0.047 0.000 0.972 111 D CA 0.743 54.707 54.000 -0.061 0.000 0.835 111 D CB -0.053 40.717 40.800 -0.050 0.000 0.966 111 D HN 0.446 nan 8.370 nan 0.000 0.476 112 Q N 0.366 120.147 119.800 -0.031 0.000 2.030 112 Q HA -0.104 4.235 4.340 -0.000 0.000 0.204 112 Q C 2.426 178.411 176.000 -0.026 0.000 0.986 112 Q CA 1.050 56.840 55.803 -0.022 0.000 0.843 112 Q CB -0.099 28.626 28.738 -0.023 0.000 0.904 112 Q HN 0.124 nan 8.270 nan 0.000 0.420 113 V N 1.013 120.905 119.914 -0.036 0.000 2.407 113 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 113 V C 2.228 178.302 176.094 -0.032 0.000 1.055 113 V CA 1.772 64.052 62.300 -0.034 0.000 1.049 113 V CB -1.038 30.760 31.823 -0.042 0.000 0.662 113 V HN 0.420 nan 8.190 nan 0.000 0.455 114 A N -0.344 122.449 122.820 -0.046 0.000 1.877 114 A HA -0.243 4.076 4.320 -0.000 0.000 0.216 114 A C 2.198 179.763 177.584 -0.032 0.000 1.186 114 A CA 1.872 53.876 52.037 -0.055 0.000 0.620 114 A CB -0.493 18.444 19.000 -0.106 0.000 0.822 114 A HN 0.596 nan 8.150 nan 0.000 0.443 115 E N 0.150 120.336 120.200 -0.024 0.000 2.110 115 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 115 E C 2.339 178.950 176.600 0.018 0.000 0.988 115 E CA 1.359 57.769 56.400 0.017 0.000 0.804 115 E CB -0.183 29.534 29.700 0.029 0.000 0.745 115 E HN 0.800 nan 8.360 nan 0.000 0.458 116 S N 1.062 116.765 115.700 0.004 0.000 2.399 116 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 116 S C 1.950 176.554 174.600 0.007 0.000 1.022 116 S CA 1.131 59.334 58.200 0.005 0.000 0.983 116 S CB -0.182 63.017 63.200 -0.002 0.000 0.803 116 S HN 0.171 nan 8.310 nan 0.000 0.480 117 R N 0.927 121.429 120.500 0.004 0.000 2.299 117 R HA 0.193 4.533 4.340 -0.000 0.000 0.197 117 R C 1.470 177.779 176.300 0.016 0.000 0.971 117 R CA 0.848 56.951 56.100 0.005 0.000 1.030 117 R CB -0.413 29.886 30.300 -0.003 0.000 0.932 117 R HN 0.631 nan 8.270 nan 0.000 0.477 118 G N 0.487 109.303 108.800 0.027 0.000 2.211 118 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.201 118 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.201 118 G C -0.018 174.928 174.900 0.076 0.000 0.997 118 G CA -0.126 45.000 45.100 0.043 0.000 0.652 118 G HN 0.181 nan 8.290 nan 0.000 0.500 119 L N 1.536 122.801 121.223 0.071 0.000 2.462 119 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 119 L C 0.653 177.675 176.870 0.253 0.000 1.166 119 L CA -0.413 54.498 54.840 0.119 0.000 0.964 119 L CB -0.902 41.153 42.059 -0.007 0.000 1.294 119 L HN 0.292 nan 8.230 nan 0.000 0.449 120 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 120 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 120 Y CA 0.000 58.099 58.100 -0.003 0.000 1.940 120 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 120 Y HN 0.000 nan 8.280 nan 0.000 0.758