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 1qqs_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYEEKEDAS YNVTSVLFRK KKcDYAIRTF VPGCQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKNNFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.714 174.700 0.024 0.000 1.109 4 T CA 0.000 62.115 62.100 0.024 0.000 1.349 4 T CB 0.000 68.880 68.868 0.020 0.000 0.612 5 S N 1.179 116.891 115.700 0.020 0.000 2.820 5 S HA 0.373 4.843 4.470 0.000 0.000 0.265 5 S C -0.865 173.743 174.600 0.013 0.000 1.043 5 S CA -0.307 57.904 58.200 0.020 0.000 1.245 5 S CB 0.539 63.747 63.200 0.014 0.000 1.187 5 S HN 0.651 nan 8.310 nan 0.000 0.673 6 D N 0.961 121.368 120.400 0.012 0.000 2.437 6 D HA 0.678 5.318 4.640 0.000 0.000 0.259 6 D C -0.794 175.506 176.300 -0.000 0.000 1.118 6 D CA -0.377 53.622 54.000 -0.001 0.000 1.017 6 D CB 0.838 41.636 40.800 -0.003 0.000 1.120 6 D HN -0.059 nan 8.370 nan 0.000 0.541 7 L N 0.666 121.875 121.223 -0.023 0.000 2.464 7 L HA 0.416 4.757 4.340 0.000 0.000 0.266 7 L C -0.793 176.061 176.870 -0.027 0.000 0.965 7 L CA -0.488 54.333 54.840 -0.031 0.000 0.833 7 L CB 1.814 43.816 42.059 -0.095 0.000 1.296 7 L HN 0.383 nan 8.230 nan 0.000 0.405 8 I N 5.571 126.125 120.570 -0.025 0.000 2.598 8 I HA 0.106 4.276 4.170 0.000 0.000 0.284 8 I C -1.705 174.478 176.117 0.109 0.000 1.140 8 I CA -1.331 59.972 61.300 0.005 0.000 1.420 8 I CB 0.520 38.489 38.000 -0.052 0.000 1.387 8 I HN 0.432 nan 8.210 nan 0.000 0.553 9 P HA -0.038 nan 4.420 nan 0.000 0.264 9 P C -0.618 176.653 177.300 -0.048 0.000 1.179 9 P CA -0.086 63.015 63.100 0.001 0.000 0.763 9 P CB 0.479 32.149 31.700 -0.050 0.000 0.806 10 A N 5.222 127.951 122.820 -0.150 0.000 2.401 10 A HA 0.430 4.751 4.320 0.000 0.000 0.259 10 A C -1.856 175.441 177.584 -0.478 0.000 1.103 10 A CA -1.181 50.520 52.037 -0.560 0.000 0.789 10 A CB -0.808 18.054 19.000 -0.231 0.000 1.035 10 A HN 0.431 nan 8.150 nan 0.000 0.491 11 P HA 0.278 nan 4.420 nan 0.000 0.272 11 P C -2.720 174.411 177.300 -0.282 0.000 1.230 11 P CA -1.111 61.757 63.100 -0.387 0.000 0.788 11 P CB -0.372 31.074 31.700 -0.423 0.000 0.949 12 P HA 0.108 nan 4.420 nan 0.000 0.271 12 P C 1.118 178.290 177.300 -0.213 0.000 1.218 12 P CA -0.320 62.677 63.100 -0.172 0.000 0.780 12 P CB 0.239 31.858 31.700 -0.135 0.000 0.901 13 L N 2.167 123.277 121.223 -0.189 0.000 2.129 13 L HA -0.211 4.129 4.340 0.000 0.000 0.212 13 L C 2.212 178.954 176.870 -0.214 0.000 1.087 13 L CA 2.130 56.831 54.840 -0.232 0.000 0.757 13 L CB -1.939 40.024 42.059 -0.160 0.000 0.896 13 L HN 0.422 nan 8.230 nan 0.000 0.434 14 S N -1.342 114.264 115.700 -0.156 0.000 2.440 14 S HA -0.182 4.289 4.470 0.000 0.000 0.238 14 S C 1.665 176.188 174.600 -0.128 0.000 1.010 14 S CA 0.850 58.976 58.200 -0.124 0.000 0.972 14 S CB -0.369 62.774 63.200 -0.096 0.000 0.774 14 S HN 0.393 nan 8.310 nan 0.000 0.501 15 K N 0.972 121.272 120.400 -0.168 0.000 2.444 15 K HA 0.274 4.594 4.320 0.000 0.000 0.193 15 K C -0.182 176.324 176.600 -0.157 0.000 1.024 15 K CA 0.119 56.313 56.287 -0.155 0.000 1.077 15 K CB 0.242 32.626 32.500 -0.194 0.000 0.833 15 K HN 0.321 nan 8.250 nan 0.000 0.517 16 V N 4.202 123.974 119.914 -0.235 0.000 2.293 16 V HA 0.190 4.310 4.120 0.000 0.000 0.275 16 V C -2.310 173.698 176.094 -0.142 0.000 1.021 16 V CA -1.942 60.214 62.300 -0.241 0.000 0.815 16 V CB 1.042 32.430 31.823 -0.724 0.000 1.025 16 V HN -0.003 nan 8.190 nan 0.000 0.448 17 P HA 0.163 nan 4.420 nan 0.000 0.270 17 P C -0.701 176.533 177.300 -0.111 0.000 1.227 17 P CA -0.188 62.863 63.100 -0.081 0.000 0.788 17 P CB 0.710 32.359 31.700 -0.086 0.000 0.926 18 L N 1.615 122.780 121.223 -0.097 0.000 2.381 18 L HA 0.259 4.599 4.340 0.000 0.000 0.274 18 L C -0.111 176.724 176.870 -0.058 0.000 0.988 18 L CA -0.857 53.924 54.840 -0.098 0.000 0.824 18 L CB 1.847 43.845 42.059 -0.101 0.000 1.263 18 L HN 0.352 nan 8.230 nan 0.000 0.410 19 Q N 2.619 122.395 119.800 -0.039 0.000 2.414 19 Q HA 0.009 4.350 4.340 0.000 0.000 0.288 19 Q C -0.579 175.464 176.000 0.071 0.000 1.086 19 Q CA 0.582 56.403 55.803 0.031 0.000 0.943 19 Q CB 0.703 29.513 28.738 0.120 0.000 1.282 19 Q HN 0.608 nan 8.270 nan 0.000 0.438 20 Q N 1.487 121.336 119.800 0.082 0.000 2.230 20 Q HA 0.137 4.477 4.340 0.000 0.000 0.248 20 Q C -0.118 175.963 176.000 0.137 0.000 0.915 20 Q CA -0.479 55.375 55.803 0.085 0.000 0.900 20 Q CB 0.831 29.603 28.738 0.057 0.000 1.229 20 Q HN 0.580 nan 8.270 nan 0.000 0.439 21 N N 1.667 120.439 118.700 0.120 0.000 2.708 21 N HA -0.260 4.480 4.740 0.000 0.000 0.251 21 N C -0.627 174.996 175.510 0.189 0.000 1.017 21 N CA 0.744 53.870 53.050 0.126 0.000 0.742 21 N CB -1.271 37.269 38.487 0.088 0.000 0.943 21 N HN 0.531 nan 8.380 nan 0.000 0.539 22 F N 1.422 121.441 119.950 0.114 0.000 2.604 22 F HA -0.115 4.412 4.527 0.000 0.000 0.393 22 F C 0.837 176.759 175.800 0.203 0.000 1.043 22 F CA 0.492 58.607 58.000 0.192 0.000 1.227 22 F CB 0.539 39.601 39.000 0.103 0.000 1.016 22 F HN 0.049 nan 8.300 nan 0.000 0.556 23 Q N 5.962 125.441 119.800 -0.535 0.000 2.314 23 Q HA 0.111 4.451 4.340 0.000 0.000 0.259 23 Q C 0.498 176.175 176.000 -0.538 0.000 0.951 23 Q CA -0.438 55.088 55.803 -0.461 0.000 0.909 23 Q CB 1.489 29.884 28.738 -0.571 0.000 1.236 23 Q HN 0.750 nan 8.270 nan 0.000 0.444 24 D N 2.368 122.718 120.400 -0.083 0.000 2.251 24 D HA -0.207 4.434 4.640 0.000 0.000 0.215 24 D C 1.387 177.828 176.300 0.235 0.000 1.047 24 D CA 1.722 55.848 54.000 0.210 0.000 0.920 24 D CB 0.048 40.942 40.800 0.158 0.000 1.186 24 D HN 0.654 nan 8.370 nan 0.000 0.482 25 N N 0.782 119.550 118.700 0.114 0.000 2.588 25 N HA -0.181 4.560 4.740 0.000 0.000 0.190 25 N C 1.182 176.723 175.510 0.051 0.000 1.094 25 N CA 0.874 53.987 53.050 0.105 0.000 0.921 25 N CB -0.301 38.211 38.487 0.040 0.000 0.959 25 N HN 0.431 nan 8.380 nan 0.000 0.448 26 Q N -1.302 118.461 119.800 -0.062 0.000 2.391 26 Q HA 0.141 4.481 4.340 0.000 0.000 0.211 26 Q C 0.742 176.842 176.000 0.167 0.000 0.908 26 Q CA 0.110 55.813 55.803 -0.167 0.000 0.920 26 Q CB 0.059 28.392 28.738 -0.673 0.000 1.056 26 Q HN 0.379 nan 8.270 nan 0.000 0.523 27 F N 2.097 122.192 119.950 0.241 0.000 2.698 27 F HA 0.060 4.587 4.527 0.000 0.000 0.295 27 F C 0.839 176.937 175.800 0.498 0.000 1.124 27 F CA -0.186 58.160 58.000 0.578 0.000 1.426 27 F CB 0.440 39.782 39.000 0.571 0.000 1.120 27 F HN -0.055 nan 8.300 nan 0.000 0.583 28 Q N 0.591 120.646 119.800 0.425 0.000 2.584 28 Q HA 0.474 4.815 4.340 0.000 0.000 0.235 28 Q C 0.606 176.621 176.000 0.024 0.000 1.079 28 Q CA 0.167 56.165 55.803 0.325 0.000 0.977 28 Q CB 0.228 29.198 28.738 0.387 0.000 1.293 28 Q HN 0.320 nan 8.270 nan 0.000 0.553 29 G N -0.103 108.707 108.800 0.016 0.000 2.483 29 G HA2 -0.165 3.795 3.960 0.000 0.000 0.521 29 G HA3 -0.165 3.795 3.960 0.000 0.000 0.521 29 G C -1.424 173.324 174.900 -0.254 0.000 1.278 29 G CA -0.437 44.567 45.100 -0.160 0.000 0.965 29 G HN 0.802 nan 8.290 nan 0.000 0.504 30 K N -0.704 119.477 120.400 -0.364 0.000 2.276 30 K HA 0.553 4.873 4.320 0.000 0.000 0.283 30 K C -0.984 175.232 176.600 -0.641 0.000 1.044 30 K CA -0.370 55.675 56.287 -0.403 0.000 0.944 30 K CB 0.490 32.759 32.500 -0.386 0.000 1.012 30 K HN 0.498 nan 8.250 nan 0.000 0.472 31 W N 4.116 125.120 121.300 -0.493 0.000 2.683 31 W HA 0.311 4.971 4.660 0.000 0.000 0.329 31 W C -1.057 175.103 176.519 -0.598 0.000 1.037 31 W CA -0.705 56.287 57.345 -0.588 0.000 1.232 31 W CB 1.112 29.988 29.460 -0.975 0.000 1.390 31 W HN 0.452 nan 8.180 nan 0.000 0.465 32 Y N 1.755 122.075 120.300 0.033 0.000 2.320 32 Y HA 0.419 4.970 4.550 0.001 0.000 0.324 32 Y C 0.414 176.320 175.900 0.010 0.000 1.190 32 Y CA -0.875 57.215 58.100 -0.016 0.000 1.215 32 Y CB 0.988 39.454 38.460 0.009 0.000 1.221 32 Y HN -0.018 nan 8.280 nan 0.000 0.486 33 V N 4.606 124.533 119.914 0.021 0.000 2.284 33 V HA 0.056 4.177 4.120 0.000 0.000 0.260 33 V C 0.471 176.567 176.094 0.003 0.000 1.084 33 V CA -0.174 62.102 62.300 -0.040 0.000 0.894 33 V CB 0.662 32.176 31.823 -0.515 0.000 1.119 33 V HN 0.822 nan 8.190 nan 0.000 0.484 34 V N 4.182 124.138 119.914 0.069 0.000 3.354 34 V HA 0.456 4.577 4.120 0.000 0.000 0.258 34 V C 1.022 177.150 176.094 0.057 0.000 1.159 34 V CA 1.355 63.704 62.300 0.082 0.000 1.125 34 V CB 0.310 32.200 31.823 0.110 0.000 0.774 34 V HN 0.785 nan 8.190 nan 0.000 0.464 35 G N 0.124 108.825 108.800 -0.165 0.000 2.571 35 G HA2 0.630 4.590 3.960 0.000 0.000 0.304 35 G HA3 0.630 4.590 3.960 0.000 0.000 0.304 35 G C -2.037 172.642 174.900 -0.368 0.000 1.314 35 G CA -0.467 44.340 45.100 -0.488 0.000 0.975 35 G HN 0.266 nan 8.290 nan 0.000 0.485 36 L N 0.962 122.105 121.223 -0.135 0.000 2.549 36 L HA 0.891 5.231 4.340 0.000 0.000 0.259 36 L C -0.701 176.256 176.870 0.146 0.000 0.934 36 L CA -0.281 54.605 54.840 0.076 0.000 0.865 36 L CB 1.875 43.958 42.059 0.040 0.000 1.352 36 L HN 1.341 nan 8.230 nan 0.000 0.410 37 A N 2.496 125.415 122.820 0.164 0.000 2.612 37 A HA 1.027 5.347 4.320 0.000 0.000 0.293 37 A C -0.569 176.971 177.584 -0.073 0.000 1.075 37 A CA -0.024 52.023 52.037 0.018 0.000 0.680 37 A CB 1.643 20.593 19.000 -0.083 0.000 1.279 37 A HN 1.767 nan 8.150 nan 0.000 0.411 38 G N 0.063 108.766 108.800 -0.160 0.000 2.355 38 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 38 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 38 G C -0.001 174.708 174.900 -0.318 0.000 1.507 38 G CA 0.138 44.986 45.100 -0.420 0.000 0.823 38 G HN 1.352 nan 8.290 nan 0.000 0.569 39 N N -0.508 117.804 118.700 -0.648 0.000 2.443 39 N HA 0.028 4.768 4.740 0.000 0.000 0.184 39 N C 1.562 177.109 175.510 0.063 0.000 1.037 39 N CA 1.797 54.671 53.050 -0.294 0.000 0.896 39 N CB 0.009 38.343 38.487 -0.255 0.000 0.959 39 N HN 0.951 nan 8.380 nan 0.000 0.442 40 A N -0.198 122.649 122.820 0.044 0.000 2.390 40 A HA 0.349 4.670 4.320 0.000 0.000 0.232 40 A C 0.355 177.941 177.584 0.004 0.000 1.233 40 A CA -0.404 51.691 52.037 0.097 0.000 0.907 40 A CB 0.303 19.384 19.000 0.135 0.000 0.967 40 A HN 0.135 nan 8.150 nan 0.000 0.512 41 I N 0.887 121.449 120.570 -0.013 0.000 2.353 41 I HA 0.492 4.662 4.170 0.000 0.000 0.293 41 I C -0.339 175.660 176.117 -0.196 0.000 0.992 41 I CA -0.243 61.011 61.300 -0.077 0.000 1.268 41 I CB 0.912 38.876 38.000 -0.059 0.000 1.387 41 I HN 0.114 nan 8.210 nan 0.000 0.478 42 L N 5.477 126.580 121.223 -0.201 0.000 2.424 42 L HA 0.476 4.816 4.340 0.000 0.000 0.258 42 L C 0.084 176.867 176.870 -0.145 0.000 0.995 42 L CA -0.828 53.844 54.840 -0.281 0.000 0.821 42 L CB 2.637 44.517 42.059 -0.299 0.000 1.383 42 L HN 0.503 nan 8.230 nan 0.000 0.410 43 R N 2.027 122.453 120.500 -0.123 0.000 2.370 43 R HA 0.165 4.505 4.340 0.000 0.000 0.309 43 R C -0.983 175.290 176.300 -0.046 0.000 1.059 43 R CA 0.010 56.079 56.100 -0.052 0.000 0.981 43 R CB 0.401 30.688 30.300 -0.021 0.000 0.972 43 R HN 0.483 nan 8.270 nan 0.000 0.437 44 E N 2.669 122.851 120.200 -0.030 0.000 2.256 44 E HA 0.063 4.413 4.350 0.000 0.000 0.243 44 E C -0.512 176.079 176.600 -0.015 0.000 0.925 44 E CA -0.421 55.962 56.400 -0.028 0.000 0.748 44 E CB 1.244 30.924 29.700 -0.034 0.000 1.206 44 E HN 0.439 nan 8.360 nan 0.000 0.428 45 D N 2.388 122.782 120.400 -0.010 0.000 2.178 45 D HA -0.199 4.441 4.640 0.000 0.000 0.201 45 D C 1.745 178.040 176.300 -0.008 0.000 0.980 45 D CA 1.219 55.217 54.000 -0.003 0.000 0.842 45 D CB 0.179 40.979 40.800 -0.000 0.000 0.948 45 D HN 0.458 nan 8.370 nan 0.000 0.472 46 K N -0.165 120.227 120.400 -0.014 0.000 2.147 46 K HA -0.126 4.194 4.320 0.000 0.000 0.205 46 K C 0.261 176.847 176.600 -0.023 0.000 1.049 46 K CA 1.242 57.519 56.287 -0.017 0.000 0.936 46 K CB 0.207 32.695 32.500 -0.019 0.000 0.722 46 K HN -0.080 nan 8.250 nan 0.000 0.446 47 D N 1.050 121.435 120.400 -0.025 0.000 2.621 47 D HA 0.310 4.950 4.640 0.000 0.000 0.274 47 D C -2.811 173.474 176.300 -0.025 0.000 1.215 47 D CA -2.476 51.504 54.000 -0.034 0.000 0.810 47 D CB 1.081 41.854 40.800 -0.045 0.000 1.248 47 D HN -0.103 nan 8.370 nan 0.000 0.517 48 P HA 0.011 nan 4.420 nan 0.000 0.264 48 P C -0.358 176.948 177.300 0.010 0.000 1.183 48 P CA 0.054 63.158 63.100 0.007 0.000 0.763 48 P CB 0.480 32.191 31.700 0.018 0.000 0.807 49 Q N 3.334 123.150 119.800 0.027 0.000 2.300 49 Q HA 0.036 4.376 4.340 0.000 0.000 0.280 49 Q C -0.462 175.583 176.000 0.074 0.000 1.033 49 Q CA 0.893 56.722 55.803 0.044 0.000 0.903 49 Q CB 0.231 29.004 28.738 0.059 0.000 1.195 49 Q HN 0.229 nan 8.270 nan 0.000 0.386 50 K N 3.649 124.100 120.400 0.084 0.000 2.110 50 K HA 0.285 4.605 4.320 0.000 0.000 0.263 50 K C -0.092 176.628 176.600 0.199 0.000 0.975 50 K CA -0.709 55.649 56.287 0.118 0.000 0.895 50 K CB 1.231 33.789 32.500 0.097 0.000 1.060 50 K HN 0.720 nan 8.250 nan 0.000 0.448 51 M N 3.466 123.174 119.600 0.179 0.000 2.252 51 M HA 0.086 4.566 4.480 0.000 0.000 0.333 51 M C -1.093 175.376 176.300 0.282 0.000 1.111 51 M CA 0.408 55.818 55.300 0.183 0.000 1.140 51 M CB 0.247 32.921 32.600 0.122 0.000 1.538 51 M HN 0.628 nan 8.290 nan 0.000 0.448 52 Y N 2.113 122.503 120.300 0.151 0.000 2.597 52 Y HA 0.847 5.397 4.550 0.000 0.000 0.340 52 Y C -1.584 174.395 175.900 0.131 0.000 1.097 52 Y CA -1.229 56.945 58.100 0.124 0.000 1.037 52 Y CB 0.711 39.212 38.460 0.069 0.000 1.305 52 Y HN 0.782 nan 8.280 nan 0.000 0.463 53 A N 1.234 124.163 122.820 0.181 0.000 2.299 53 A HA 0.901 5.222 4.320 0.000 0.000 0.332 53 A C -0.649 176.970 177.584 0.058 0.000 1.131 53 A CA -0.288 51.719 52.037 -0.049 0.000 0.844 53 A CB 0.931 19.803 19.000 -0.213 0.000 1.251 53 A HN 1.212 nan 8.150 nan 0.000 0.486 54 T N -0.462 114.058 114.554 -0.055 0.000 2.991 54 T HA 0.592 4.942 4.350 0.000 0.000 0.303 54 T C -0.782 173.927 174.700 0.016 0.000 1.015 54 T CA -0.494 61.625 62.100 0.032 0.000 1.007 54 T CB 0.740 69.699 68.868 0.152 0.000 1.034 54 T HN 0.401 nan 8.240 nan 0.000 0.446 55 I N 2.988 123.540 120.570 -0.030 0.000 2.377 55 I HA 0.320 4.490 4.170 0.000 0.000 0.293 55 I C -0.805 175.274 176.117 -0.063 0.000 0.987 55 I CA -1.282 60.015 61.300 -0.006 0.000 1.185 55 I CB 0.897 38.871 38.000 -0.043 0.000 1.341 55 I HN 0.781 nan 8.210 nan 0.000 0.455 56 Y N 4.041 124.317 120.300 -0.040 0.000 2.593 56 Y HA 0.263 4.813 4.550 0.000 0.000 0.331 56 Y C 0.716 176.696 175.900 0.132 0.000 0.986 56 Y CA -0.455 57.611 58.100 -0.056 0.000 1.262 56 Y CB 0.907 39.263 38.460 -0.172 0.000 1.098 56 Y HN 0.533 nan 8.280 nan 0.000 0.506 57 E N 3.493 123.832 120.200 0.231 0.000 2.081 57 E HA 0.075 4.425 4.350 0.000 0.000 0.281 57 E C -0.505 176.311 176.600 0.361 0.000 0.986 57 E CA -0.563 55.983 56.400 0.243 0.000 0.796 57 E CB 0.679 30.442 29.700 0.104 0.000 1.085 57 E HN 0.445 nan 8.360 nan 0.000 0.398 58 E N 4.476 124.884 120.200 0.346 0.000 2.238 58 E HA 0.011 4.361 4.350 0.000 0.000 0.264 58 E C -0.213 176.436 176.600 0.081 0.000 1.136 58 E CA 0.060 56.565 56.400 0.175 0.000 0.929 58 E CB 0.393 30.192 29.700 0.164 0.000 1.010 58 E HN 0.355 nan 8.360 nan 0.000 0.440 59 K N 2.431 122.857 120.400 0.043 0.000 2.332 59 K HA -0.010 4.310 4.320 0.000 0.000 0.246 59 K C 1.523 178.138 176.600 0.024 0.000 1.066 59 K CA -0.205 56.104 56.287 0.037 0.000 0.898 59 K CB 0.216 32.740 32.500 0.039 0.000 1.192 59 K HN 0.420 nan 8.250 nan 0.000 0.509 60 E N 1.255 121.470 120.200 0.025 0.000 2.028 60 E HA -0.182 4.169 4.350 0.000 0.000 0.190 60 E C 0.282 176.896 176.600 0.022 0.000 0.984 60 E CA 1.499 57.912 56.400 0.022 0.000 0.800 60 E CB -0.693 29.019 29.700 0.021 0.000 0.758 60 E HN 0.569 nan 8.360 nan 0.000 0.448 61 D N 0.835 121.250 120.400 0.026 0.000 2.652 61 D HA 0.325 4.965 4.640 0.000 0.000 0.247 61 D C 0.659 176.977 176.300 0.031 0.000 1.232 61 D CA 0.627 54.645 54.000 0.030 0.000 0.863 61 D CB 0.119 40.940 40.800 0.036 0.000 1.023 61 D HN 0.389 nan 8.370 nan 0.000 0.474 62 A N -0.490 122.340 122.820 0.016 0.000 3.420 62 A HA -0.258 4.062 4.320 0.000 0.000 0.269 62 A C 1.150 178.714 177.584 -0.034 0.000 1.122 62 A CA 1.251 53.285 52.037 -0.004 0.000 1.023 62 A CB -2.448 16.569 19.000 0.029 0.000 1.099 62 A HN 0.814 nan 8.150 nan 0.000 0.860 63 S N -1.558 114.148 115.700 0.011 0.000 2.634 63 S HA 0.644 5.114 4.470 0.000 0.000 0.261 63 S C -0.249 174.341 174.600 -0.017 0.000 1.271 63 S CA -0.191 58.048 58.200 0.065 0.000 0.985 63 S CB 0.713 63.980 63.200 0.111 0.000 0.968 63 S HN 0.631 nan 8.310 nan 0.000 0.568 64 Y N 0.543 120.938 120.300 0.158 0.000 2.341 64 Y HA 0.383 4.934 4.550 0.001 0.000 0.338 64 Y C 0.234 176.079 175.900 -0.091 0.000 0.965 64 Y CA -0.876 57.257 58.100 0.055 0.000 1.108 64 Y CB 1.583 40.054 38.460 0.017 0.000 1.180 64 Y HN 0.744 nan 8.280 nan 0.000 0.458 65 N N 3.361 122.128 118.700 0.112 0.000 2.602 65 N HA 0.193 4.933 4.740 0.000 0.000 0.238 65 N C -1.577 173.837 175.510 -0.160 0.000 1.084 65 N CA -0.163 52.866 53.050 -0.034 0.000 0.952 65 N CB 0.469 38.958 38.487 0.004 0.000 1.244 65 N HN 0.313 nan 8.380 nan 0.000 0.512 66 V N 3.101 122.785 119.914 -0.385 0.000 2.385 66 V HA 0.346 4.466 4.120 0.000 0.000 0.269 66 V C 0.248 176.133 176.094 -0.349 0.000 1.043 66 V CA -0.430 61.517 62.300 -0.589 0.000 0.906 66 V CB 0.771 31.923 31.823 -1.118 0.000 0.995 66 V HN 0.569 nan 8.190 nan 0.000 0.467 67 T N 3.436 117.854 114.554 -0.226 0.000 2.807 67 T HA 0.496 4.846 4.350 0.000 0.000 0.279 67 T C -0.092 174.583 174.700 -0.042 0.000 0.993 67 T CA -0.491 61.554 62.100 -0.092 0.000 0.970 67 T CB 1.524 70.376 68.868 -0.026 0.000 0.950 67 T HN 0.571 nan 8.240 nan 0.000 0.441 68 S N 1.836 117.538 115.700 0.003 0.000 2.472 68 S HA 0.623 5.093 4.470 0.000 0.000 0.303 68 S C -0.312 174.301 174.600 0.021 0.000 1.099 68 S CA -0.775 57.458 58.200 0.054 0.000 1.077 68 S CB 1.313 64.550 63.200 0.062 0.000 1.031 68 S HN 0.548 nan 8.310 nan 0.000 0.487 69 V N 4.724 124.654 119.914 0.027 0.000 2.326 69 V HA 0.425 4.545 4.120 0.000 0.000 0.281 69 V C -0.505 175.553 176.094 -0.060 0.000 1.015 69 V CA -0.683 61.536 62.300 -0.134 0.000 0.823 69 V CB 0.570 32.349 31.823 -0.073 0.000 1.009 69 V HN 0.658 nan 8.190 nan 0.000 0.436 70 L N 3.571 124.696 121.223 -0.164 0.000 2.331 70 L HA 0.563 4.903 4.340 0.000 0.000 0.268 70 L C -0.288 176.592 176.870 0.017 0.000 1.015 70 L CA -0.359 54.442 54.840 -0.065 0.000 0.807 70 L CB 1.879 43.815 42.059 -0.205 0.000 1.293 70 L HN 0.648 nan 8.230 nan 0.000 0.451 71 F N 1.488 121.390 119.950 -0.080 0.000 2.449 71 F HA 0.410 4.938 4.527 0.001 0.000 0.329 71 F C 0.424 176.188 175.800 -0.060 0.000 1.245 71 F CA -0.858 57.104 58.000 -0.064 0.000 1.193 71 F CB 0.320 39.310 39.000 -0.016 0.000 1.425 71 F HN 0.661 nan 8.300 nan 0.000 0.544 72 R N 2.753 123.319 120.500 0.110 0.000 2.202 72 R HA 0.533 4.873 4.340 0.000 0.000 0.334 72 R C 0.588 176.861 176.300 -0.045 0.000 1.036 72 R CA 0.163 56.240 56.100 -0.038 0.000 0.878 72 R CB 0.253 30.522 30.300 -0.051 0.000 1.067 72 R HN 0.782 nan 8.270 nan 0.000 0.457 73 K N 0.686 120.995 120.400 -0.152 0.000 5.387 73 K HA 0.208 4.528 4.320 0.000 0.000 0.360 73 K C 1.421 177.997 176.600 -0.041 0.000 0.847 73 K CA 2.141 58.353 56.287 -0.125 0.000 1.065 73 K CB -2.824 29.636 32.500 -0.067 0.000 1.922 73 K HN 2.783 nan 8.250 nan 0.000 0.376 74 K N -1.133 119.227 120.400 -0.066 0.000 3.564 74 K HA -0.263 4.057 4.320 0.000 0.000 0.278 74 K C 0.632 177.463 176.600 0.385 0.000 1.048 74 K CA 2.660 59.047 56.287 0.167 0.000 1.109 74 K CB -2.019 30.529 32.500 0.080 0.000 1.405 74 K HN 1.580 nan 8.250 nan 0.000 0.452 75 K N -1.420 119.178 120.400 0.329 0.000 2.400 75 K HA 0.678 4.998 4.320 0.000 0.000 0.246 75 K C -0.499 176.223 176.600 0.203 0.000 0.995 75 K CA -0.436 55.989 56.287 0.231 0.000 0.840 75 K CB 2.316 34.886 32.500 0.118 0.000 1.293 75 K HN 0.319 nan 8.250 nan 0.000 0.445 76 c N 1.778 120.387 118.600 0.016 0.000 2.482 76 c HA 0.263 4.834 4.570 0.000 0.000 0.378 76 c C -0.072 173.859 174.090 -0.265 0.000 1.284 76 c CA -0.627 55.598 56.329 -0.173 0.000 1.826 76 c CB -0.880 41.479 42.510 -0.251 0.000 2.473 76 c HN 0.657 nan 8.230 nan 0.000 0.562 77 D N 0.798 121.004 120.400 -0.323 0.000 2.181 77 D HA 0.554 5.194 4.640 0.000 0.000 0.248 77 D C -0.975 175.017 176.300 -0.513 0.000 1.020 77 D CA 0.043 53.892 54.000 -0.250 0.000 0.891 77 D CB 0.773 41.498 40.800 -0.126 0.000 1.187 77 D HN 0.536 nan 8.370 nan 0.000 0.443 78 Y N 0.216 120.505 120.300 -0.020 0.000 2.346 78 Y HA 0.599 5.150 4.550 0.001 0.000 0.332 78 Y C -0.244 175.633 175.900 -0.037 0.000 0.985 78 Y CA -1.238 56.846 58.100 -0.028 0.000 1.112 78 Y CB 1.915 40.360 38.460 -0.026 0.000 1.170 78 Y HN 0.353 nan 8.280 nan 0.000 0.447 79 A N 5.173 128.032 122.820 0.065 0.000 2.291 79 A HA 0.817 5.137 4.320 0.000 0.000 0.311 79 A C -0.910 176.673 177.584 -0.001 0.000 1.224 79 A CA -0.555 51.493 52.037 0.018 0.000 0.821 79 A CB 0.199 19.181 19.000 -0.029 0.000 1.172 79 A HN 0.765 nan 8.150 nan 0.000 0.494 80 I N 3.092 123.660 120.570 -0.003 0.000 2.441 80 I HA 0.669 4.839 4.170 0.000 0.000 0.295 80 I C 0.165 176.250 176.117 -0.053 0.000 0.994 80 I CA -0.637 60.637 61.300 -0.045 0.000 1.144 80 I CB 1.822 39.806 38.000 -0.026 0.000 1.314 80 I HN 0.910 nan 8.210 nan 0.000 0.445 81 R N 2.198 122.618 120.500 -0.133 0.000 2.664 81 R HA 0.571 4.911 4.340 0.000 0.000 0.266 81 R C -1.287 174.874 176.300 -0.232 0.000 1.046 81 R CA -0.897 55.133 56.100 -0.117 0.000 0.885 81 R CB 1.566 31.796 30.300 -0.117 0.000 1.254 81 R HN 0.566 nan 8.270 nan 0.000 0.465 82 T N -0.888 113.614 114.554 -0.087 0.000 2.859 82 T HA 0.564 4.914 4.350 0.000 0.000 0.281 82 T C -0.562 174.244 174.700 0.177 0.000 1.005 82 T CA -0.652 61.427 62.100 -0.035 0.000 1.025 82 T CB 0.816 69.719 68.868 0.059 0.000 0.977 82 T HN 0.438 nan 8.240 nan 0.000 0.458 83 F N 2.602 122.620 119.950 0.113 0.000 2.361 83 F HA 0.497 5.024 4.527 0.000 0.000 0.364 83 F C 0.400 176.389 175.800 0.316 0.000 1.117 83 F CA -1.341 56.767 58.000 0.180 0.000 1.071 83 F CB 1.839 40.864 39.000 0.042 0.000 1.188 83 F HN 0.441 nan 8.300 nan 0.000 0.464 84 V N 6.742 126.946 119.914 0.483 0.000 2.509 84 V HA 0.418 4.538 4.120 0.000 0.000 0.284 84 V C -2.247 174.073 176.094 0.376 0.000 1.047 84 V CA -2.485 60.032 62.300 0.362 0.000 0.952 84 V CB 1.542 33.494 31.823 0.216 0.000 0.988 84 V HN 0.427 nan 8.190 nan 0.000 0.469 85 P HA 0.161 nan 4.420 nan 0.000 0.266 85 P C 0.165 177.419 177.300 -0.076 0.000 1.186 85 P CA 0.757 63.851 63.100 -0.009 0.000 0.767 85 P CB 0.422 32.123 31.700 0.002 0.000 0.820 86 G N 0.653 109.311 108.800 -0.236 0.000 2.782 86 G HA2 0.171 4.131 3.960 0.000 0.000 0.201 86 G HA3 0.171 4.131 3.960 0.000 0.000 0.201 86 G C 0.866 175.690 174.900 -0.127 0.000 1.374 86 G CA -0.374 44.637 45.100 -0.148 0.000 1.039 86 G HN 0.472 nan 8.290 nan 0.000 0.576 87 C N -0.559 118.677 119.300 -0.106 0.000 2.448 87 C HA 0.240 4.700 4.460 0.000 0.000 0.280 87 C C 0.688 175.622 174.990 -0.094 0.000 1.398 87 C CA 0.272 59.242 59.018 -0.080 0.000 1.774 87 C CB -0.742 26.961 27.740 -0.063 0.000 1.888 87 C HN 0.342 nan 8.230 nan 0.000 0.519 88 Q N -0.460 119.256 119.800 -0.141 0.000 2.347 88 Q HA 0.329 4.670 4.340 0.000 0.000 0.271 88 Q C -2.834 173.049 176.000 -0.195 0.000 1.064 88 Q CA -2.042 53.681 55.803 -0.133 0.000 0.800 88 Q CB 1.566 30.235 28.738 -0.115 0.000 1.304 88 Q HN 0.029 nan 8.270 nan 0.000 0.438 89 P HA -0.002 nan 4.420 nan 0.000 0.258 89 P C 0.527 177.701 177.300 -0.210 0.000 1.172 89 P CA 1.421 64.477 63.100 -0.073 0.000 0.762 89 P CB 0.212 31.967 31.700 0.093 0.000 0.764 90 G N 2.042 110.479 108.800 -0.605 0.000 2.184 90 G HA2 -0.170 3.790 3.960 0.000 0.000 0.206 90 G HA3 -0.170 3.790 3.960 0.000 0.000 0.206 90 G C -0.150 174.283 174.900 -0.779 0.000 0.995 90 G CA -0.474 44.048 45.100 -0.963 0.000 0.651 90 G HN 0.528 nan 8.290 nan 0.000 0.511 91 E N -0.632 119.022 120.200 -0.911 0.000 2.212 91 E HA 0.732 5.082 4.350 0.000 0.000 0.268 91 E C -0.997 175.014 176.600 -0.982 0.000 0.902 91 E CA -0.731 55.277 56.400 -0.653 0.000 0.779 91 E CB 1.528 31.017 29.700 -0.352 0.000 1.172 91 E HN 0.150 nan 8.360 nan 0.000 0.409 92 F N -0.207 119.679 119.950 -0.108 0.000 2.626 92 F HA 0.432 4.959 4.527 0.000 0.000 0.311 92 F C 0.232 176.013 175.800 -0.032 0.000 1.088 92 F CA -0.876 57.103 58.000 -0.035 0.000 0.949 92 F CB 1.906 40.914 39.000 0.013 0.000 1.322 92 F HN 0.287 nan 8.300 nan 0.000 0.461 93 T N -0.912 113.782 114.554 0.235 0.000 2.930 93 T HA 0.684 5.034 4.350 0.000 0.000 0.290 93 T C -1.255 173.569 174.700 0.206 0.000 1.052 93 T CA -0.859 61.358 62.100 0.195 0.000 1.017 93 T CB 1.807 70.760 68.868 0.141 0.000 1.137 93 T HN 0.586 nan 8.240 nan 0.000 0.511 94 L N 2.560 123.857 121.223 0.122 0.000 2.369 94 L HA 0.577 4.917 4.340 0.000 0.000 0.279 94 L C 0.893 177.817 176.870 0.090 0.000 1.108 94 L CA 0.300 55.148 54.840 0.012 0.000 0.852 94 L CB -0.151 41.689 42.059 -0.365 0.000 1.169 94 L HN 1.027 nan 8.230 nan 0.000 0.452 95 G N 3.284 112.176 108.800 0.153 0.000 2.636 95 G HA2 0.082 4.042 3.960 0.000 0.000 0.246 95 G HA3 0.082 4.042 3.960 0.000 0.000 0.246 95 G C 0.576 175.578 174.900 0.170 0.000 1.216 95 G CA 0.358 45.547 45.100 0.149 0.000 0.854 95 G HN 1.000 nan 8.290 nan 0.000 0.572 96 N N -1.295 117.495 118.700 0.150 0.000 2.946 96 N HA -0.305 4.435 4.740 0.000 0.000 0.223 96 N C 1.777 177.416 175.510 0.215 0.000 0.850 96 N CA 0.804 53.950 53.050 0.160 0.000 1.057 96 N CB -0.602 37.988 38.487 0.171 0.000 1.020 96 N HN 0.511 nan 8.380 nan 0.000 0.616 97 I N 1.106 121.831 120.570 0.257 0.000 2.713 97 I HA -0.451 3.719 4.170 0.000 0.000 0.236 97 I C 2.322 178.636 176.117 0.329 0.000 0.875 97 I CA 3.082 64.554 61.300 0.286 0.000 1.260 97 I CB -0.943 37.145 38.000 0.147 0.000 0.968 97 I HN 0.490 nan 8.210 nan 0.000 0.406 98 K N -0.631 119.879 120.400 0.183 0.000 2.152 98 K HA -0.158 4.163 4.320 0.000 0.000 0.206 98 K C 1.982 178.623 176.600 0.069 0.000 1.048 98 K CA 1.959 58.315 56.287 0.115 0.000 0.933 98 K CB -1.561 30.978 32.500 0.066 0.000 0.721 98 K HN 0.661 nan 8.250 nan 0.000 0.447 99 S N -0.209 115.487 115.700 -0.007 0.000 2.528 99 S HA -0.048 4.423 4.470 0.000 0.000 0.244 99 S C -0.104 174.206 174.600 -0.484 0.000 0.982 99 S CA 0.710 58.734 58.200 -0.293 0.000 0.953 99 S CB -0.460 62.432 63.200 -0.513 0.000 0.754 99 S HN 0.702 nan 8.310 nan 0.000 0.529 100 Y N -0.517 119.796 120.300 0.022 0.000 2.658 100 Y HA 0.359 4.909 4.550 0.000 0.000 0.362 100 Y C -2.265 173.656 175.900 0.036 0.000 1.017 100 Y CA -2.427 55.690 58.100 0.027 0.000 1.134 100 Y CB 0.373 38.852 38.460 0.032 0.000 1.144 100 Y HN 0.030 nan 8.280 nan 0.000 0.655 101 P HA -0.190 nan 4.420 nan 0.000 0.221 101 P C 1.609 178.972 177.300 0.104 0.000 1.141 101 P CA 1.820 64.977 63.100 0.094 0.000 0.794 101 P CB 0.324 32.056 31.700 0.053 0.000 0.764 102 G N -1.707 107.169 108.800 0.126 0.000 2.603 102 G HA2 0.028 3.989 3.960 0.000 0.000 0.214 102 G HA3 0.028 3.989 3.960 0.000 0.000 0.214 102 G C 0.410 175.385 174.900 0.124 0.000 1.140 102 G CA -0.107 45.061 45.100 0.114 0.000 0.800 102 G HN 0.208 nan 8.290 nan 0.000 0.533 103 L N 1.107 122.420 121.223 0.149 0.000 2.349 103 L HA 0.307 4.647 4.340 0.000 0.000 0.275 103 L C 1.753 178.692 176.870 0.116 0.000 1.115 103 L CA 0.038 54.957 54.840 0.132 0.000 0.820 103 L CB 1.833 43.956 42.059 0.106 0.000 1.135 103 L HN 0.158 nan 8.230 nan 0.000 0.445 104 T N -1.759 112.858 114.554 0.106 0.000 2.985 104 T HA 0.167 4.517 4.350 0.000 0.000 0.254 104 T C 0.235 174.989 174.700 0.089 0.000 1.021 104 T CA 0.381 62.534 62.100 0.088 0.000 0.957 104 T CB 0.268 69.178 68.868 0.070 0.000 1.047 104 T HN 0.645 nan 8.240 nan 0.000 0.511 105 S N -0.260 115.506 115.700 0.110 0.000 2.578 105 S HA 0.538 5.008 4.470 0.000 0.000 0.285 105 S C -2.017 172.688 174.600 0.175 0.000 1.126 105 S CA -0.920 57.351 58.200 0.118 0.000 0.878 105 S CB 1.235 64.481 63.200 0.077 0.000 1.091 105 S HN 0.365 nan 8.310 nan 0.000 0.450 106 Y N 2.483 122.799 120.300 0.027 0.000 2.313 106 Y HA 0.649 5.199 4.550 0.000 0.000 0.320 106 Y C -1.676 174.232 175.900 0.014 0.000 1.171 106 Y CA -0.743 57.370 58.100 0.022 0.000 1.093 106 Y CB 1.177 39.634 38.460 -0.004 0.000 1.224 106 Y HN 1.097 nan 8.280 nan 0.000 0.421 107 L N 6.415 127.614 121.223 -0.041 0.000 2.342 107 L HA 0.987 5.327 4.340 0.000 0.000 0.271 107 L C -1.722 175.080 176.870 -0.113 0.000 1.008 107 L CA -0.849 53.993 54.840 0.004 0.000 0.818 107 L CB 1.884 43.954 42.059 0.018 0.000 1.296 107 L HN 0.415 nan 8.230 nan 0.000 0.427 108 V N 3.952 123.819 119.914 -0.078 0.000 2.577 108 V HA 0.593 4.713 4.120 0.000 0.000 0.303 108 V C -0.607 175.412 176.094 -0.125 0.000 1.042 108 V CA -0.570 61.582 62.300 -0.247 0.000 0.872 108 V CB 1.655 33.282 31.823 -0.327 0.000 0.998 108 V HN 0.814 nan 8.190 nan 0.000 0.423 109 R N 3.276 123.681 120.500 -0.158 0.000 2.473 109 R HA 0.586 4.926 4.340 0.000 0.000 0.303 109 R C -1.466 174.729 176.300 -0.174 0.000 1.002 109 R CA -0.495 55.531 56.100 -0.123 0.000 0.884 109 R CB 1.935 32.202 30.300 -0.055 0.000 1.173 109 R HN 0.552 nan 8.270 nan 0.000 0.464 110 V N 6.835 126.597 119.914 -0.254 0.000 2.377 110 V HA -0.048 4.072 4.120 0.000 0.000 0.254 110 V C 1.703 177.684 176.094 -0.188 0.000 1.060 110 V CA 0.380 62.507 62.300 -0.289 0.000 1.068 110 V CB 0.662 32.207 31.823 -0.464 0.000 1.113 110 V HN 0.773 nan 8.190 nan 0.000 0.484 111 V N 3.121 122.945 119.914 -0.151 0.000 2.515 111 V HA 0.057 4.177 4.120 0.000 0.000 0.250 111 V C 0.858 176.846 176.094 -0.177 0.000 1.058 111 V CA 1.610 63.811 62.300 -0.166 0.000 1.064 111 V CB 0.049 31.738 31.823 -0.224 0.000 0.675 111 V HN 0.930 nan 8.190 nan 0.000 0.461 112 S N -2.044 113.564 115.700 -0.153 0.000 2.565 112 S HA 0.602 5.072 4.470 0.000 0.000 0.274 112 S C -0.620 173.934 174.600 -0.077 0.000 1.144 112 S CA 0.197 58.332 58.200 -0.109 0.000 0.849 112 S CB 1.640 64.760 63.200 -0.134 0.000 1.103 112 S HN 1.042 nan 8.310 nan 0.000 0.455 113 T N 0.598 115.101 114.554 -0.084 0.000 2.907 113 T HA 0.510 4.860 4.350 0.000 0.000 0.344 113 T C -1.155 173.378 174.700 -0.279 0.000 1.675 113 T CA -0.065 61.956 62.100 -0.132 0.000 1.076 113 T CB 1.057 69.841 68.868 -0.141 0.000 1.483 113 T HN 1.044 nan 8.240 nan 0.000 0.487 114 N N 1.193 119.772 118.700 -0.203 0.000 2.171 114 N HA 0.173 4.913 4.740 0.000 0.000 0.212 114 N C 0.574 176.117 175.510 0.055 0.000 1.184 114 N CA 0.128 53.107 53.050 -0.118 0.000 0.888 114 N CB -0.334 38.094 38.487 -0.098 0.000 1.038 114 N HN 0.723 nan 8.380 nan 0.000 0.517 115 Y N -0.401 120.049 120.300 0.250 0.000 4.155 115 Y HA -0.350 4.200 4.550 0.001 0.000 0.345 115 Y C 0.634 176.569 175.900 0.058 0.000 1.140 115 Y CA 1.452 59.707 58.100 0.258 0.000 2.047 115 Y CB -2.101 36.440 38.460 0.136 0.000 0.946 115 Y HN 0.523 nan 8.280 nan 0.000 0.456 116 N N -0.753 118.024 118.700 0.129 0.000 2.177 116 N HA 0.222 4.962 4.740 0.000 0.000 0.218 116 N C 0.712 176.182 175.510 -0.066 0.000 1.182 116 N CA 0.649 53.689 53.050 -0.016 0.000 0.882 116 N CB 0.492 38.980 38.487 0.001 0.000 1.052 116 N HN 0.653 nan 8.380 nan 0.000 0.519 117 Q N -0.782 118.989 119.800 -0.049 0.000 2.170 117 Q HA 0.151 4.491 4.340 0.000 0.000 0.165 117 Q C -0.622 175.473 176.000 0.158 0.000 0.599 117 Q CA 0.178 55.935 55.803 -0.076 0.000 0.844 117 Q CB 0.708 29.251 28.738 -0.326 0.000 1.139 117 Q HN 0.567 nan 8.270 nan 0.000 0.388 118 H N -0.930 118.343 119.070 0.338 0.000 2.931 118 H HA 0.903 5.460 4.556 0.001 0.000 0.331 118 H C -1.278 174.119 175.328 0.116 0.000 1.273 118 H CA -0.900 55.346 56.048 0.329 0.000 1.171 118 H CB 1.715 31.570 29.762 0.155 0.000 1.898 118 H HN 0.291 nan 8.280 nan 0.000 0.562 119 A N 0.335 123.210 122.820 0.092 0.000 2.597 119 A HA 0.568 4.888 4.320 0.000 0.000 0.292 119 A C -1.613 175.867 177.584 -0.174 0.000 1.057 119 A CA -0.808 51.154 52.037 -0.126 0.000 0.674 119 A CB 1.370 20.105 19.000 -0.442 0.000 1.278 119 A HN 0.629 nan 8.150 nan 0.000 0.416 120 M N 2.178 121.675 119.600 -0.172 0.000 2.106 120 M HA 0.443 4.923 4.480 0.000 0.000 0.288 120 M C -1.539 174.663 176.300 -0.164 0.000 0.941 120 M CA -0.489 54.715 55.300 -0.160 0.000 0.934 120 M CB 1.799 34.340 32.600 -0.098 0.000 1.551 120 M HN 0.496 nan 8.290 nan 0.000 0.437 121 V N 4.050 123.836 119.914 -0.213 0.000 2.555 121 V HA 0.488 4.608 4.120 0.000 0.000 0.302 121 V C -0.870 175.188 176.094 -0.061 0.000 1.038 121 V CA -0.717 61.452 62.300 -0.218 0.000 0.887 121 V CB 1.973 33.581 31.823 -0.358 0.000 0.991 121 V HN 0.683 nan 8.190 nan 0.000 0.434 122 F N 5.250 125.035 119.950 -0.276 0.000 2.421 122 F HA 0.785 5.313 4.527 0.000 0.000 0.337 122 F C -1.043 174.506 175.800 -0.418 0.000 1.105 122 F CA -0.772 57.158 58.000 -0.116 0.000 1.049 122 F CB 0.994 39.999 39.000 0.008 0.000 1.139 122 F HN 0.353 nan 8.300 nan 0.000 0.479 123 F N 5.204 124.768 119.950 -0.642 0.000 2.540 123 F HA 0.513 5.040 4.527 0.000 0.000 0.317 123 F C -0.460 174.849 175.800 -0.818 0.000 1.104 123 F CA -0.907 56.741 58.000 -0.586 0.000 0.913 123 F CB 2.079 40.874 39.000 -0.342 0.000 1.170 123 F HN 0.379 nan 8.300 nan 0.000 0.450 124 K N 3.136 123.252 120.400 -0.473 0.000 2.498 124 K HA 0.670 4.991 4.320 0.000 0.000 0.254 124 K C -1.935 174.479 176.600 -0.309 0.000 0.933 124 K CA -0.890 55.222 56.287 -0.291 0.000 0.806 124 K CB 2.454 34.895 32.500 -0.098 0.000 1.301 124 K HN 0.784 nan 8.250 nan 0.000 0.432 125 K N 1.065 121.389 120.400 -0.126 0.000 2.587 125 K HA 0.265 4.585 4.320 0.000 0.000 0.256 125 K C -1.007 175.657 176.600 0.107 0.000 0.974 125 K CA -1.050 55.216 56.287 -0.036 0.000 0.855 125 K CB 1.332 33.808 32.500 -0.039 0.000 1.292 125 K HN 0.251 nan 8.250 nan 0.000 0.444 126 V N -0.067 119.903 119.914 0.093 0.000 2.465 126 V HA 0.717 4.837 4.120 0.000 0.000 0.279 126 V C -0.277 175.896 176.094 0.131 0.000 1.045 126 V CA -0.199 62.155 62.300 0.090 0.000 0.938 126 V CB 1.115 32.965 31.823 0.045 0.000 0.986 126 V HN 0.807 nan 8.190 nan 0.000 0.467 127 S N 3.637 119.438 115.700 0.168 0.000 2.538 127 S HA 0.388 4.859 4.470 0.000 0.000 0.288 127 S C 0.083 174.769 174.600 0.143 0.000 1.108 127 S CA -0.475 57.831 58.200 0.176 0.000 0.971 127 S CB 1.512 64.853 63.200 0.236 0.000 1.041 127 S HN 0.978 nan 8.310 nan 0.000 0.483 128 Q N 2.615 122.479 119.800 0.107 0.000 2.378 128 Q HA -0.279 4.061 4.340 0.000 0.000 0.296 128 Q C -0.181 175.854 176.000 0.057 0.000 1.209 128 Q CA 1.300 57.151 55.803 0.081 0.000 0.910 128 Q CB -1.970 26.821 28.738 0.089 0.000 1.240 128 Q HN 0.929 nan 8.270 nan 0.000 0.499 129 N N -1.526 117.199 118.700 0.042 0.000 2.901 129 N HA -0.146 4.594 4.740 0.000 0.000 0.248 129 N C -0.847 174.643 175.510 -0.034 0.000 1.044 129 N CA 1.219 54.274 53.050 0.008 0.000 0.847 129 N CB -0.257 38.233 38.487 0.006 0.000 1.127 129 N HN 0.305 nan 8.380 nan 0.000 0.562 130 R N 0.705 121.173 120.500 -0.052 0.000 2.514 130 R HA 0.293 4.633 4.340 0.000 0.000 0.301 130 R C -0.067 176.043 176.300 -0.317 0.000 0.962 130 R CA -0.483 55.463 56.100 -0.255 0.000 0.882 130 R CB 1.070 31.158 30.300 -0.352 0.000 1.143 130 R HN 0.240 nan 8.270 nan 0.000 0.452 131 E N 2.605 122.582 120.200 -0.372 0.000 2.405 131 E HA 0.095 4.445 4.350 0.000 0.000 0.214 131 E C -0.483 176.056 176.600 -0.102 0.000 1.101 131 E CA -0.296 56.001 56.400 -0.171 0.000 1.254 131 E CB 0.176 29.824 29.700 -0.086 0.000 1.240 131 E HN 0.371 nan 8.360 nan 0.000 0.439 132 Y N 0.697 121.029 120.300 0.052 0.000 2.709 132 Y HA -0.019 4.531 4.550 0.000 0.000 0.348 132 Y C 0.442 176.388 175.900 0.077 0.000 1.267 132 Y CA 0.058 58.176 58.100 0.031 0.000 1.486 132 Y CB 0.031 38.470 38.460 -0.036 0.000 1.356 132 Y HN 0.066 nan 8.280 nan 0.000 0.639 133 F N -0.707 119.254 119.950 0.018 0.000 2.668 133 F HA 0.801 5.328 4.527 0.000 0.000 0.309 133 F C -1.394 174.318 175.800 -0.146 0.000 1.117 133 F CA -1.641 56.249 58.000 -0.183 0.000 0.951 133 F CB 1.908 40.770 39.000 -0.230 0.000 1.323 133 F HN 0.509 nan 8.300 nan 0.000 0.451 134 K N 1.669 121.960 120.400 -0.183 0.000 2.607 134 K HA 0.795 5.115 4.320 0.000 0.000 0.287 134 K C -2.406 174.265 176.600 0.118 0.000 0.996 134 K CA -0.931 55.281 56.287 -0.124 0.000 0.876 134 K CB 2.417 34.849 32.500 -0.113 0.000 1.496 134 K HN 0.717 nan 8.250 nan 0.000 0.415 135 I N 1.077 121.774 120.570 0.213 0.000 2.545 135 I HA 0.354 4.524 4.170 0.000 0.000 0.292 135 I C -0.619 175.700 176.117 0.337 0.000 1.040 135 I CA -0.462 61.066 61.300 0.380 0.000 1.068 135 I CB 2.338 40.637 38.000 0.498 0.000 1.251 135 I HN 0.780 nan 8.210 nan 0.000 0.424 136 T N 3.835 118.516 114.554 0.212 0.000 2.829 136 T HA 0.661 5.012 4.350 0.000 0.000 0.280 136 T C -0.708 173.811 174.700 -0.301 0.000 0.999 136 T CA -0.726 61.345 62.100 -0.048 0.000 0.983 136 T CB 1.435 70.217 68.868 -0.143 0.000 0.968 136 T HN 0.560 nan 8.240 nan 0.000 0.446 137 L N 4.160 125.116 121.223 -0.445 0.000 2.262 137 L HA 0.466 4.806 4.340 0.000 0.000 0.288 137 L C -1.233 175.560 176.870 -0.128 0.000 1.035 137 L CA -1.000 53.532 54.840 -0.513 0.000 0.820 137 L CB 0.268 41.729 42.059 -0.996 0.000 1.204 137 L HN 0.704 nan 8.230 nan 0.000 0.424 138 Y N 2.869 123.080 120.300 -0.149 0.000 2.334 138 Y HA 0.639 5.189 4.550 0.000 0.000 0.328 138 Y C 0.771 176.802 175.900 0.219 0.000 1.130 138 Y CA -1.388 56.686 58.100 -0.043 0.000 1.163 138 Y CB 1.970 40.149 38.460 -0.468 0.000 1.207 138 Y HN 0.534 nan 8.280 nan 0.000 0.471 139 G N 1.864 111.016 108.800 0.586 0.000 2.591 139 G HA2 0.452 4.412 3.960 0.000 0.000 0.306 139 G HA3 0.452 4.412 3.960 0.000 0.000 0.306 139 G C 0.124 175.303 174.900 0.465 0.000 1.334 139 G CA -0.754 44.649 45.100 0.506 0.000 0.981 139 G HN 0.503 nan 8.290 nan 0.000 0.491 140 R N -0.355 120.268 120.500 0.207 0.000 2.193 140 R HA 0.148 4.488 4.340 0.000 0.000 0.213 140 R C 1.657 178.029 176.300 0.118 0.000 1.055 140 R CA 1.334 57.356 56.100 -0.131 0.000 0.995 140 R CB -0.036 30.096 30.300 -0.280 0.000 0.893 140 R HN 0.721 nan 8.270 nan 0.000 0.459 141 T N -4.071 110.581 114.554 0.164 0.000 2.858 141 T HA 0.343 4.694 4.350 0.000 0.000 0.285 141 T C 0.374 175.062 174.700 -0.020 0.000 1.052 141 T CA -0.911 61.230 62.100 0.068 0.000 1.009 141 T CB 1.625 70.492 68.868 -0.000 0.000 1.241 141 T HN -0.058 nan 8.240 nan 0.000 0.542 142 K N 0.050 120.299 120.400 -0.251 0.000 2.487 142 K HA 0.151 4.471 4.320 0.000 0.000 0.192 142 K C 0.395 176.954 176.600 -0.070 0.000 1.027 142 K CA 0.127 56.273 56.287 -0.234 0.000 1.054 142 K CB 0.131 32.419 32.500 -0.353 0.000 0.824 142 K HN 0.566 nan 8.250 nan 0.000 0.510 143 E N 1.473 121.657 120.200 -0.026 0.000 2.392 143 E HA 0.120 4.470 4.350 0.000 0.000 0.264 143 E C -0.788 175.836 176.600 0.041 0.000 1.024 143 E CA 0.057 56.461 56.400 0.006 0.000 0.903 143 E CB 0.871 30.581 29.700 0.017 0.000 0.963 143 E HN 0.081 nan 8.360 nan 0.000 0.432 144 L N 2.899 124.138 121.223 0.027 0.000 2.372 144 L HA 0.285 4.625 4.340 0.000 0.000 0.273 144 L C -0.755 176.121 176.870 0.011 0.000 0.989 144 L CA -0.351 54.508 54.840 0.032 0.000 0.841 144 L CB 1.819 43.890 42.059 0.020 0.000 1.225 144 L HN 0.497 nan 8.230 nan 0.000 0.414 145 T N 1.383 115.953 114.554 0.026 0.000 2.889 145 T HA 0.088 4.438 4.350 0.000 0.000 0.291 145 T C 1.354 176.054 174.700 0.000 0.000 0.995 145 T CA 0.097 62.207 62.100 0.016 0.000 1.092 145 T CB 1.665 70.555 68.868 0.037 0.000 0.954 145 T HN 0.819 nan 8.240 nan 0.000 0.506 146 S N 2.171 117.865 115.700 -0.010 0.000 2.387 146 S HA -0.202 4.268 4.470 0.000 0.000 0.230 146 S C 1.766 176.370 174.600 0.007 0.000 1.035 146 S CA 1.282 59.472 58.200 -0.018 0.000 1.014 146 S CB -0.370 62.820 63.200 -0.017 0.000 0.836 146 S HN 0.789 nan 8.310 nan 0.000 0.466 147 E N 1.159 121.367 120.200 0.014 0.000 2.051 147 E HA -0.151 4.199 4.350 0.000 0.000 0.192 147 E C 1.978 178.594 176.600 0.026 0.000 0.991 147 E CA 1.324 57.737 56.400 0.022 0.000 0.799 147 E CB -0.259 29.453 29.700 0.020 0.000 0.748 147 E HN 0.480 nan 8.360 nan 0.000 0.449 148 L N 1.779 123.006 121.223 0.007 0.000 1.955 148 L HA -0.200 4.140 4.340 0.000 0.000 0.213 148 L C 2.759 179.694 176.870 0.108 0.000 1.072 148 L CA 2.124 56.957 54.840 -0.012 0.000 0.755 148 L CB -1.136 40.886 42.059 -0.061 0.000 0.888 148 L HN 0.131 nan 8.230 nan 0.000 0.432 149 K N -0.267 120.209 120.400 0.126 0.000 2.032 149 K HA -0.305 4.016 4.320 0.000 0.000 0.218 149 K C 1.978 178.763 176.600 0.309 0.000 1.054 149 K CA 2.413 58.850 56.287 0.251 0.000 0.941 149 K CB -0.197 32.294 32.500 -0.015 0.000 0.720 149 K HN 0.309 nan 8.250 nan 0.000 0.449 150 N N 0.589 119.384 118.700 0.160 0.000 2.043 150 N HA -0.140 4.600 4.740 0.000 0.000 0.193 150 N C 1.388 176.993 175.510 0.159 0.000 1.037 150 N CA 1.916 55.050 53.050 0.141 0.000 0.851 150 N CB -0.399 38.134 38.487 0.076 0.000 1.027 150 N HN 0.290 nan 8.380 nan 0.000 0.422 151 N N -0.639 118.144 118.700 0.138 0.000 2.430 151 N HA -0.099 4.641 4.740 0.000 0.000 0.186 151 N C 1.154 176.795 175.510 0.218 0.000 1.032 151 N CA 0.527 53.654 53.050 0.128 0.000 0.893 151 N CB -0.106 38.420 38.487 0.066 0.000 0.957 151 N HN 0.287 nan 8.380 nan 0.000 0.442 152 F N 0.417 120.438 119.950 0.118 0.000 2.147 152 F HA 0.122 4.649 4.527 0.000 0.000 0.291 152 F C 1.807 177.721 175.800 0.190 0.000 1.093 152 F CA 0.603 58.699 58.000 0.159 0.000 1.263 152 F CB 0.002 39.106 39.000 0.173 0.000 1.036 152 F HN -0.071 nan 8.300 nan 0.000 0.481 153 I N 0.522 121.154 120.570 0.102 0.000 2.248 153 I HA -0.329 3.841 4.170 0.000 0.000 0.248 153 I C 2.450 178.541 176.117 -0.044 0.000 1.107 153 I CA 0.958 62.238 61.300 -0.032 0.000 1.373 153 I CB -0.506 37.579 38.000 0.142 0.000 1.055 153 I HN 0.158 nan 8.210 nan 0.000 0.418 154 R N 0.199 120.727 120.500 0.046 0.000 2.073 154 R HA -0.173 4.167 4.340 0.000 0.000 0.234 154 R C 2.263 178.608 176.300 0.075 0.000 1.134 154 R CA 1.534 57.668 56.100 0.057 0.000 0.952 154 R CB -0.951 29.401 30.300 0.087 0.000 0.850 154 R HN 0.286 nan 8.270 nan 0.000 0.433 155 F N 1.687 121.596 119.950 -0.068 0.000 2.102 155 F HA -0.178 4.349 4.527 0.000 0.000 0.298 155 F C 2.329 178.071 175.800 -0.096 0.000 1.105 155 F CA 1.360 59.323 58.000 -0.062 0.000 1.239 155 F CB -0.473 38.518 39.000 -0.015 0.000 0.991 155 F HN -0.086 nan 8.300 nan 0.000 0.474 156 S N 0.411 115.958 115.700 -0.256 0.000 2.351 156 S HA -0.243 4.228 4.470 0.000 0.000 0.220 156 S C 1.991 176.464 174.600 -0.212 0.000 1.035 156 S CA 1.697 59.704 58.200 -0.322 0.000 1.031 156 S CB -0.399 62.552 63.200 -0.414 0.000 0.928 156 S HN 0.354 nan 8.310 nan 0.000 0.433 157 K N 1.275 121.587 120.400 -0.147 0.000 2.044 157 K HA -0.132 4.188 4.320 0.000 0.000 0.210 157 K C 2.538 179.076 176.600 -0.104 0.000 1.049 157 K CA 1.609 57.841 56.287 -0.092 0.000 0.927 157 K CB -0.412 32.058 32.500 -0.051 0.000 0.713 157 K HN 0.492 nan 8.250 nan 0.000 0.443 158 S N 0.629 116.257 115.700 -0.120 0.000 2.440 158 S HA -0.127 4.344 4.470 0.000 0.000 0.240 158 S C 1.534 176.019 174.600 -0.192 0.000 1.014 158 S CA 0.996 59.122 58.200 -0.123 0.000 0.980 158 S CB -0.088 63.062 63.200 -0.085 0.000 0.775 158 S HN 0.102 nan 8.310 nan 0.000 0.499 159 L N 1.151 122.224 121.223 -0.248 0.000 2.607 159 L HA 0.448 4.788 4.340 0.000 0.000 0.228 159 L C 1.744 178.559 176.870 -0.092 0.000 1.123 159 L CA 0.645 55.347 54.840 -0.230 0.000 0.890 159 L CB -0.529 41.372 42.059 -0.263 0.000 1.103 159 L HN 0.588 nan 8.230 nan 0.000 0.468 160 G N -0.413 108.343 108.800 -0.073 0.000 2.132 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.234 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.234 160 G C -0.090 174.798 174.900 -0.021 0.000 0.989 160 G CA -0.272 44.805 45.100 -0.038 0.000 0.676 160 G HN 0.105 nan 8.290 nan 0.000 0.522 161 L N 2.734 123.938 121.223 -0.032 0.000 2.255 161 L HA 0.483 4.823 4.340 0.000 0.000 0.289 161 L C -0.979 175.859 176.870 -0.054 0.000 1.046 161 L CA -2.502 52.296 54.840 -0.070 0.000 0.816 161 L CB 0.808 42.826 42.059 -0.068 0.000 1.197 161 L HN 0.043 nan 8.230 nan 0.000 0.427 162 P HA 0.025 nan 4.420 nan 0.000 0.271 162 P C 0.351 177.691 177.300 0.067 0.000 1.244 162 P CA -0.242 62.872 63.100 0.023 0.000 0.793 162 P CB 1.191 32.925 31.700 0.056 0.000 0.984 163 E N 0.967 121.204 120.200 0.062 0.000 2.058 163 E HA -0.203 4.147 4.350 0.000 0.000 0.194 163 E C 1.577 178.223 176.600 0.077 0.000 0.997 163 E CA 1.633 58.073 56.400 0.067 0.000 0.801 163 E CB -0.606 29.131 29.700 0.062 0.000 0.746 163 E HN 0.481 nan 8.360 nan 0.000 0.450 164 N N -0.575 118.173 118.700 0.080 0.000 2.575 164 N HA -0.135 4.605 4.740 0.000 0.000 0.192 164 N C 0.268 175.735 175.510 -0.072 0.000 1.200 164 N CA 0.699 53.761 53.050 0.020 0.000 0.897 164 N CB -0.234 38.255 38.487 0.002 0.000 0.990 164 N HN 0.290 nan 8.380 nan 0.000 0.449 165 H N -0.445 118.605 119.070 -0.032 0.000 2.672 165 H HA 0.459 5.016 4.556 0.000 0.000 0.277 165 H C -0.252 175.025 175.328 -0.085 0.000 1.074 165 H CA -0.246 55.764 56.048 -0.064 0.000 1.173 165 H CB 0.612 30.322 29.762 -0.086 0.000 1.558 165 H HN 0.130 nan 8.280 nan 0.000 0.539 166 I N 1.605 122.180 120.570 0.008 0.000 2.359 166 I HA 0.257 4.427 4.170 0.000 0.000 0.284 166 I C -0.724 175.343 176.117 -0.084 0.000 1.018 166 I CA -0.642 60.617 61.300 -0.069 0.000 1.173 166 I CB 1.557 39.518 38.000 -0.065 0.000 1.326 166 I HN -0.163 nan 8.210 nan 0.000 0.462 167 V N 6.288 126.106 119.914 -0.160 0.000 2.815 167 V HA 0.486 4.607 4.120 0.000 0.000 0.314 167 V C -0.754 175.137 176.094 -0.340 0.000 1.064 167 V CA -0.688 61.545 62.300 -0.111 0.000 0.952 167 V CB 2.208 34.017 31.823 -0.023 0.000 1.020 167 V HN 0.359 nan 8.190 nan 0.000 0.439 168 F N 2.580 122.593 119.950 0.104 0.000 2.513 168 F HA 0.498 5.025 4.527 0.001 0.000 0.358 168 F C -2.327 173.510 175.800 0.062 0.000 1.118 168 F CA -2.190 55.860 58.000 0.083 0.000 1.037 168 F CB 1.404 40.449 39.000 0.076 0.000 1.276 168 F HN 0.280 nan 8.300 nan 0.000 0.446 169 P HA 0.012 nan 4.420 nan 0.000 0.264 169 P C -0.429 176.951 177.300 0.132 0.000 1.183 169 P CA -0.061 63.124 63.100 0.141 0.000 0.763 169 P CB 0.524 32.302 31.700 0.130 0.000 0.807 170 V N 6.583 126.562 119.914 0.109 0.000 2.529 170 V HA 0.066 4.187 4.120 0.000 0.000 0.292 170 V C -1.634 174.504 176.094 0.074 0.000 1.028 170 V CA -1.171 61.178 62.300 0.082 0.000 1.074 170 V CB -0.252 31.610 31.823 0.065 0.000 0.958 170 V HN 0.579 nan 8.190 nan 0.000 0.481 171 P HA 0.158 nan 4.420 nan 0.000 0.267 171 P C 0.538 177.862 177.300 0.040 0.000 1.205 171 P CA 0.174 63.287 63.100 0.022 0.000 0.765 171 P CB 0.904 32.591 31.700 -0.022 0.000 0.828 172 I N -0.454 120.153 120.570 0.061 0.000 3.366 172 I HA 0.245 4.416 4.170 0.000 0.000 0.267 172 I C 0.100 176.253 176.117 0.059 0.000 1.149 172 I CA 0.198 61.553 61.300 0.092 0.000 1.436 172 I CB -0.439 37.671 38.000 0.182 0.000 1.379 172 I HN 0.275 nan 8.210 nan 0.000 0.460 173 D N 1.587 122.012 120.400 0.043 0.000 2.897 173 D HA -0.217 4.424 4.640 0.000 0.000 0.250 173 D C -0.222 176.084 176.300 0.010 0.000 1.086 173 D CA 0.783 54.791 54.000 0.014 0.000 0.799 173 D CB -0.741 40.052 40.800 -0.013 0.000 1.043 173 D HN 0.747 nan 8.370 nan 0.000 0.427 174 Q N 1.060 120.856 119.800 -0.006 0.000 2.616 174 Q HA 0.383 4.723 4.340 0.000 0.000 0.254 174 Q C 0.063 175.946 176.000 -0.195 0.000 0.975 174 Q CA -0.275 55.465 55.803 -0.104 0.000 0.976 174 Q CB 0.575 29.227 28.738 -0.144 0.000 1.594 174 Q HN 0.590 nan 8.270 nan 0.000 0.425 175 c N 1.982 120.454 118.600 -0.214 0.000 5.421 175 c HA -0.234 4.337 4.570 0.000 0.000 0.284 175 c C 1.270 175.310 174.090 -0.082 0.000 1.996 175 c CA 1.569 57.768 56.329 -0.217 0.000 1.808 175 c CB -1.905 40.374 42.510 -0.385 0.000 2.619 175 c HN 0.804 nan 8.230 nan 0.000 0.505 176 I N -3.188 117.377 120.570 -0.008 0.000 4.240 176 I HA 0.381 4.552 4.170 0.000 0.000 0.331 176 I C 0.293 176.490 176.117 0.132 0.000 1.381 176 I CA -0.073 61.274 61.300 0.079 0.000 1.136 176 I CB -0.062 38.040 38.000 0.170 0.000 1.137 176 I HN 0.070 nan 8.210 nan 0.000 0.411 177 D N 0.000 120.457 120.400 0.094 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.065 54.000 0.108 0.000 0.868 177 D CB 0.000 40.838 40.800 0.064 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683