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 3by0_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYAIATFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.606 174.600 0.009 0.000 1.055 5 S CA 0.000 58.214 58.200 0.022 0.000 1.107 5 S CB 0.000 63.217 63.200 0.028 0.000 0.593 6 D N 2.956 123.366 120.400 0.016 0.000 2.505 6 D HA 0.710 5.350 4.640 0.000 0.000 0.249 6 D C -0.809 175.495 176.300 0.006 0.000 1.082 6 D CA -0.133 53.871 54.000 0.006 0.000 0.839 6 D CB 1.572 42.380 40.800 0.015 0.000 1.317 6 D HN 0.492 nan 8.370 nan 0.000 0.497 7 L N 1.942 123.152 121.223 -0.021 0.000 2.422 7 L HA 0.515 4.855 4.340 0.000 0.000 0.264 7 L C -0.280 176.574 176.870 -0.027 0.000 0.984 7 L CA -1.008 53.812 54.840 -0.033 0.000 0.819 7 L CB 2.217 44.222 42.059 -0.090 0.000 1.330 7 L HN 0.231 nan 8.230 nan 0.000 0.410 8 I N 3.803 124.352 120.570 -0.035 0.000 2.618 8 I HA 0.075 4.245 4.170 0.000 0.000 0.284 8 I C -1.902 174.275 176.117 0.100 0.000 1.146 8 I CA -1.246 60.055 61.300 0.002 0.000 1.425 8 I CB 0.545 38.515 38.000 -0.050 0.000 1.383 8 I HN 0.270 nan 8.210 nan 0.000 0.562 9 P HA 0.069 nan 4.420 nan 0.000 0.268 9 P C -0.643 176.610 177.300 -0.078 0.000 1.205 9 P CA -0.331 62.763 63.100 -0.010 0.000 0.771 9 P CB 0.571 32.237 31.700 -0.056 0.000 0.858 10 A N 5.384 128.123 122.820 -0.135 0.000 2.511 10 A HA 0.303 4.624 4.320 0.000 0.000 0.242 10 A C -1.729 175.582 177.584 -0.455 0.000 1.069 10 A CA -0.758 50.995 52.037 -0.474 0.000 0.763 10 A CB -1.194 17.704 19.000 -0.169 0.000 1.001 10 A HN 0.438 nan 8.150 nan 0.000 0.498 11 P HA 0.247 nan 4.420 nan 0.000 0.272 11 P C -2.638 174.490 177.300 -0.287 0.000 1.223 11 P CA -1.142 61.712 63.100 -0.410 0.000 0.784 11 P CB -0.281 31.132 31.700 -0.479 0.000 0.923 12 P HA 0.082 nan 4.420 nan 0.000 0.268 12 P C 0.953 178.127 177.300 -0.209 0.000 1.205 12 P CA -0.248 62.748 63.100 -0.173 0.000 0.771 12 P CB 0.550 32.169 31.700 -0.135 0.000 0.858 13 L N 2.673 123.791 121.223 -0.175 0.000 2.261 13 L HA -0.212 4.128 4.340 0.000 0.000 0.216 13 L C 2.586 179.345 176.870 -0.184 0.000 1.114 13 L CA 2.226 56.947 54.840 -0.198 0.000 0.777 13 L CB -1.443 40.542 42.059 -0.124 0.000 0.910 13 L HN 0.485 nan 8.230 nan 0.000 0.440 14 S N -1.266 114.348 115.700 -0.144 0.000 2.399 14 S HA -0.204 4.266 4.470 0.000 0.000 0.231 14 S C 1.874 176.400 174.600 -0.122 0.000 1.022 14 S CA 0.874 59.005 58.200 -0.116 0.000 0.983 14 S CB -0.369 62.776 63.200 -0.091 0.000 0.803 14 S HN 0.461 nan 8.310 nan 0.000 0.480 15 K N 0.774 121.079 120.400 -0.160 0.000 2.487 15 K HA 0.206 4.526 4.320 0.000 0.000 0.192 15 K C -0.558 175.952 176.600 -0.149 0.000 1.027 15 K CA 0.114 56.310 56.287 -0.150 0.000 1.054 15 K CB 0.302 32.688 32.500 -0.190 0.000 0.824 15 K HN 0.259 nan 8.250 nan 0.000 0.510 16 V N 3.734 123.514 119.914 -0.223 0.000 2.294 16 V HA 0.187 4.307 4.120 0.000 0.000 0.272 16 V C -2.338 173.677 176.094 -0.131 0.000 1.027 16 V CA -2.117 60.048 62.300 -0.226 0.000 0.823 16 V CB 0.663 32.094 31.823 -0.653 0.000 1.030 16 V HN 0.015 nan 8.190 nan 0.000 0.457 17 P HA 0.254 nan 4.420 nan 0.000 0.272 17 P C -0.734 176.498 177.300 -0.114 0.000 1.230 17 P CA -0.391 62.657 63.100 -0.086 0.000 0.788 17 P CB 0.752 32.397 31.700 -0.091 0.000 0.949 18 L N 1.615 122.777 121.223 -0.102 0.000 2.322 18 L HA 0.408 4.748 4.340 0.000 0.000 0.281 18 L C -0.266 176.557 176.870 -0.078 0.000 1.014 18 L CA -0.910 53.863 54.840 -0.110 0.000 0.815 18 L CB 1.546 43.538 42.059 -0.112 0.000 1.247 18 L HN 0.179 nan 8.230 nan 0.000 0.421 19 Q N 3.517 123.272 119.800 -0.075 0.000 2.247 19 Q HA 0.098 4.438 4.340 0.000 0.000 0.288 19 Q C -0.848 175.185 176.000 0.055 0.000 1.079 19 Q CA 0.542 56.342 55.803 -0.005 0.000 0.932 19 Q CB 0.430 29.188 28.738 0.033 0.000 1.133 19 Q HN 0.542 nan 8.270 nan 0.000 0.377 20 Q N 3.569 123.402 119.800 0.055 0.000 2.340 20 Q HA 0.123 4.463 4.340 0.000 0.000 0.249 20 Q C -0.185 175.892 176.000 0.128 0.000 0.957 20 Q CA 0.086 55.931 55.803 0.070 0.000 0.882 20 Q CB 0.631 29.395 28.738 0.043 0.000 1.235 20 Q HN 0.858 nan 8.270 nan 0.000 0.439 21 N N 1.184 119.958 118.700 0.122 0.000 2.714 21 N HA -0.245 4.495 4.740 0.000 0.000 0.253 21 N C -0.726 174.909 175.510 0.208 0.000 1.024 21 N CA 0.487 53.617 53.050 0.133 0.000 0.726 21 N CB -1.631 36.914 38.487 0.098 0.000 0.908 21 N HN 0.534 nan 8.380 nan 0.000 0.542 22 F N 1.522 121.531 119.950 0.098 0.000 2.541 22 F HA 0.018 4.546 4.527 0.000 0.000 0.378 22 F C 0.769 176.668 175.800 0.164 0.000 1.068 22 F CA 0.062 58.165 58.000 0.171 0.000 1.199 22 F CB 0.573 39.624 39.000 0.084 0.000 1.091 22 F HN 0.028 nan 8.300 nan 0.000 0.555 23 Q N 6.271 125.775 119.800 -0.492 0.000 2.430 23 Q HA 0.083 4.423 4.340 0.000 0.000 0.245 23 Q C 0.693 176.266 176.000 -0.712 0.000 1.021 23 Q CA -0.334 55.147 55.803 -0.536 0.000 0.867 23 Q CB 0.997 29.369 28.738 -0.610 0.000 1.210 23 Q HN 0.785 nan 8.270 nan 0.000 0.487 24 D N 2.097 122.279 120.400 -0.364 0.000 2.178 24 D HA -0.210 4.430 4.640 0.000 0.000 0.202 24 D C 1.001 177.408 176.300 0.178 0.000 0.974 24 D CA 1.174 55.208 54.000 0.055 0.000 0.841 24 D CB -0.046 40.926 40.800 0.287 0.000 0.953 24 D HN 0.416 nan 8.370 nan 0.000 0.478 25 N N 0.985 119.699 118.700 0.025 0.000 2.188 25 N HA -0.210 4.530 4.740 0.000 0.000 0.184 25 N C 1.639 177.169 175.510 0.034 0.000 1.018 25 N CA 1.024 54.103 53.050 0.048 0.000 0.858 25 N CB -0.707 37.772 38.487 -0.013 0.000 0.989 25 N HN 0.359 nan 8.380 nan 0.000 0.426 26 Q N -0.988 118.748 119.800 -0.106 0.000 2.378 26 Q HA 0.092 4.432 4.340 0.000 0.000 0.205 26 Q C 0.978 177.082 176.000 0.172 0.000 0.954 26 Q CA 0.335 56.054 55.803 -0.141 0.000 0.901 26 Q CB -0.113 28.267 28.738 -0.598 0.000 0.981 26 Q HN 0.377 nan 8.270 nan 0.000 0.483 27 F N 1.422 121.480 119.950 0.180 0.000 2.710 27 F HA 0.032 4.559 4.527 0.000 0.000 0.298 27 F C 0.795 176.809 175.800 0.356 0.000 1.137 27 F CA -0.028 58.230 58.000 0.429 0.000 1.444 27 F CB 0.475 39.740 39.000 0.441 0.000 1.111 27 F HN -0.034 nan 8.300 nan 0.000 0.580 28 Q N 0.535 120.529 119.800 0.323 0.000 2.474 28 Q HA 0.385 4.725 4.340 0.000 0.000 0.256 28 Q C 0.630 176.625 176.000 -0.009 0.000 1.048 28 Q CA 0.788 56.731 55.803 0.234 0.000 0.922 28 Q CB 0.358 29.230 28.738 0.223 0.000 1.288 28 Q HN 0.435 nan 8.270 nan 0.000 0.484 29 G N 0.765 109.557 108.800 -0.014 0.000 2.549 29 G HA2 -0.203 3.757 3.960 0.000 0.000 0.404 29 G HA3 -0.203 3.757 3.960 0.000 0.000 0.404 29 G C -1.182 173.559 174.900 -0.265 0.000 1.292 29 G CA -0.738 44.260 45.100 -0.170 0.000 0.935 29 G HN 0.525 nan 8.290 nan 0.000 0.512 30 K N -0.471 119.706 120.400 -0.372 0.000 2.298 30 K HA 0.454 4.774 4.320 0.000 0.000 0.280 30 K C -0.947 175.258 176.600 -0.659 0.000 1.032 30 K CA -0.337 55.707 56.287 -0.406 0.000 0.958 30 K CB 0.475 32.734 32.500 -0.401 0.000 0.978 30 K HN 0.419 nan 8.250 nan 0.000 0.472 31 W N 3.203 124.228 121.300 -0.457 0.000 2.785 31 W HA 0.292 4.952 4.660 0.000 0.000 0.333 31 W C -0.898 175.369 176.519 -0.421 0.000 1.062 31 W CA -0.700 56.355 57.345 -0.483 0.000 1.233 31 W CB 0.949 29.919 29.460 -0.817 0.000 1.413 31 W HN 0.436 nan 8.180 nan 0.000 0.489 32 Y N 1.529 121.913 120.300 0.139 0.000 2.304 32 Y HA 0.371 4.921 4.550 0.000 0.000 0.328 32 Y C 0.488 176.469 175.900 0.135 0.000 1.123 32 Y CA -0.895 57.254 58.100 0.083 0.000 1.218 32 Y CB 0.769 39.260 38.460 0.051 0.000 1.207 32 Y HN -0.006 nan 8.280 nan 0.000 0.495 33 V N 5.227 125.213 119.914 0.121 0.000 2.313 33 V HA -0.003 4.117 4.120 0.000 0.000 0.252 33 V C 0.718 176.802 176.094 -0.018 0.000 1.112 33 V CA -0.009 62.271 62.300 -0.034 0.000 0.984 33 V CB 0.372 31.855 31.823 -0.567 0.000 1.157 33 V HN 0.854 nan 8.190 nan 0.000 0.493 34 V N 3.965 123.908 119.914 0.048 0.000 3.174 34 V HA 0.480 4.600 4.120 0.000 0.000 0.254 34 V C 0.892 177.022 176.094 0.060 0.000 1.120 34 V CA 1.364 63.710 62.300 0.077 0.000 1.114 34 V CB 0.268 32.162 31.823 0.117 0.000 0.756 34 V HN 0.736 nan 8.190 nan 0.000 0.467 35 G N 0.405 109.076 108.800 -0.215 0.000 2.662 35 G HA2 0.618 4.578 3.960 0.000 0.000 0.302 35 G HA3 0.618 4.578 3.960 0.000 0.000 0.302 35 G C -2.137 172.488 174.900 -0.459 0.000 1.389 35 G CA -0.510 44.256 45.100 -0.557 0.000 0.998 35 G HN 0.305 nan 8.290 nan 0.000 0.502 36 L N 1.594 122.737 121.223 -0.134 0.000 2.470 36 L HA 0.884 5.224 4.340 0.000 0.000 0.268 36 L C -0.313 176.662 176.870 0.176 0.000 0.964 36 L CA -0.461 54.428 54.840 0.082 0.000 0.839 36 L CB 1.808 43.890 42.059 0.038 0.000 1.276 36 L HN 0.992 nan 8.230 nan 0.000 0.403 37 A N 2.854 125.812 122.820 0.230 0.000 2.498 37 A HA 1.044 5.364 4.320 0.000 0.000 0.298 37 A C -0.440 177.107 177.584 -0.062 0.000 1.075 37 A CA 0.020 52.082 52.037 0.041 0.000 0.714 37 A CB 1.820 20.755 19.000 -0.109 0.000 1.299 37 A HN 1.318 nan 8.150 nan 0.000 0.407 38 G N 0.173 108.874 108.800 -0.166 0.000 2.338 38 G HA2 0.405 4.365 3.960 0.000 0.000 0.295 38 G HA3 0.405 4.365 3.960 0.000 0.000 0.295 38 G C -0.162 174.502 174.900 -0.394 0.000 1.461 38 G CA 0.049 44.882 45.100 -0.445 0.000 0.817 38 G HN 1.193 nan 8.290 nan 0.000 0.556 39 N N -0.704 117.593 118.700 -0.670 0.000 2.512 39 N HA 0.176 4.916 4.740 0.000 0.000 0.183 39 N C 1.487 176.973 175.510 -0.041 0.000 1.073 39 N CA 1.540 54.350 53.050 -0.401 0.000 0.911 39 N CB 0.239 38.560 38.487 -0.276 0.000 0.964 39 N HN 0.881 nan 8.380 nan 0.000 0.447 40 A N -0.147 122.689 122.820 0.027 0.000 2.431 40 A HA 0.347 4.667 4.320 0.000 0.000 0.239 40 A C 0.257 177.879 177.584 0.063 0.000 1.230 40 A CA -0.356 51.747 52.037 0.109 0.000 0.928 40 A CB 0.269 19.327 19.000 0.097 0.000 1.006 40 A HN 0.134 nan 8.150 nan 0.000 0.520 41 I N 1.343 121.957 120.570 0.074 0.000 2.342 41 I HA 0.391 4.561 4.170 0.000 0.000 0.291 41 I C -0.516 175.581 176.117 -0.034 0.000 1.010 41 I CA -0.208 61.106 61.300 0.023 0.000 1.308 41 I CB 0.630 38.634 38.000 0.006 0.000 1.400 41 I HN 0.085 nan 8.210 nan 0.000 0.488 42 L N 5.906 127.065 121.223 -0.106 0.000 2.385 42 L HA 0.460 4.800 4.340 0.000 0.000 0.273 42 L C 0.480 177.280 176.870 -0.117 0.000 0.990 42 L CA -0.752 53.961 54.840 -0.212 0.000 0.821 42 L CB 2.217 44.163 42.059 -0.190 0.000 1.279 42 L HN 0.538 nan 8.230 nan 0.000 0.412 43 R N 2.975 123.405 120.500 -0.117 0.000 2.458 43 R HA 0.042 4.382 4.340 0.000 0.000 0.303 43 R C -0.428 175.848 176.300 -0.039 0.000 1.013 43 R CA 0.331 56.402 56.100 -0.049 0.000 1.026 43 R CB 0.409 30.691 30.300 -0.030 0.000 0.948 43 R HN 0.587 nan 8.270 nan 0.000 0.417 44 E N 3.997 124.187 120.200 -0.016 0.000 2.331 44 E HA 0.072 4.422 4.350 0.000 0.000 0.243 44 E C -0.431 176.171 176.600 0.004 0.000 0.925 44 E CA -0.536 55.857 56.400 -0.011 0.000 0.760 44 E CB 0.857 30.548 29.700 -0.014 0.000 1.254 44 E HN 0.616 nan 8.360 nan 0.000 0.419 45 D N 3.184 123.587 120.400 0.005 0.000 2.269 45 D HA -0.107 4.533 4.640 0.000 0.000 0.208 45 D C 1.099 177.406 176.300 0.012 0.000 0.963 45 D CA 0.786 54.794 54.000 0.013 0.000 0.864 45 D CB 0.491 41.298 40.800 0.012 0.000 0.936 45 D HN 0.395 nan 8.370 nan 0.000 0.505 46 K N 0.356 120.760 120.400 0.006 0.000 2.007 46 K HA -0.086 4.234 4.320 0.000 0.000 0.206 46 K C 0.487 177.091 176.600 0.006 0.000 1.047 46 K CA 0.746 57.036 56.287 0.005 0.000 0.937 46 K CB 0.101 32.600 32.500 -0.000 0.000 0.718 46 K HN -0.055 nan 8.250 nan 0.000 0.438 47 D N 1.298 121.700 120.400 0.004 0.000 2.460 47 D HA 0.156 4.796 4.640 0.000 0.000 0.268 47 D C -2.572 173.736 176.300 0.013 0.000 1.153 47 D CA -2.325 51.679 54.000 0.006 0.000 0.929 47 D CB 0.815 41.612 40.800 -0.005 0.000 1.015 47 D HN -0.049 nan 8.370 nan 0.000 0.502 48 P HA 0.069 nan 4.420 nan 0.000 0.271 48 P C -0.285 177.044 177.300 0.050 0.000 1.216 48 P CA -0.400 62.723 63.100 0.039 0.000 0.776 48 P CB 0.748 32.476 31.700 0.047 0.000 0.881 49 Q N 2.698 122.533 119.800 0.058 0.000 2.255 49 Q HA 0.016 4.356 4.340 0.000 0.000 0.280 49 Q C -0.304 175.761 176.000 0.107 0.000 1.068 49 Q CA 0.800 56.651 55.803 0.079 0.000 0.911 49 Q CB 0.120 28.909 28.738 0.085 0.000 1.157 49 Q HN 0.205 nan 8.270 nan 0.000 0.380 50 K N 3.989 124.464 120.400 0.125 0.000 2.218 50 K HA 0.182 4.502 4.320 0.000 0.000 0.276 50 K C 0.006 176.731 176.600 0.209 0.000 1.022 50 K CA -0.471 55.911 56.287 0.158 0.000 0.946 50 K CB 0.888 33.498 32.500 0.182 0.000 1.000 50 K HN 0.722 nan 8.250 nan 0.000 0.468 51 M N 4.232 123.935 119.600 0.171 0.000 2.239 51 M HA 0.047 4.527 4.480 0.000 0.000 0.348 51 M C -0.986 175.462 176.300 0.247 0.000 1.239 51 M CA 0.287 55.678 55.300 0.152 0.000 1.114 51 M CB 0.204 32.859 32.600 0.092 0.000 1.641 51 M HN 0.566 nan 8.290 nan 0.000 0.453 52 Y N 2.793 123.181 120.300 0.147 0.000 2.662 52 Y HA 0.922 5.472 4.550 0.000 0.000 0.335 52 Y C -1.415 174.583 175.900 0.163 0.000 1.066 52 Y CA -1.325 56.853 58.100 0.130 0.000 1.116 52 Y CB 0.909 39.413 38.460 0.074 0.000 1.308 52 Y HN 0.718 nan 8.280 nan 0.000 0.502 53 A N 0.531 123.492 122.820 0.236 0.000 2.401 53 A HA 0.820 5.140 4.320 0.000 0.000 0.310 53 A C -1.182 176.473 177.584 0.119 0.000 1.075 53 A CA -0.794 51.276 52.037 0.055 0.000 0.746 53 A CB 1.395 20.336 19.000 -0.098 0.000 1.277 53 A HN 0.771 nan 8.150 nan 0.000 0.425 54 T N 1.842 116.418 114.554 0.036 0.000 2.841 54 T HA 0.561 4.911 4.350 0.000 0.000 0.285 54 T C -0.635 174.057 174.700 -0.013 0.000 0.991 54 T CA 0.028 62.148 62.100 0.035 0.000 0.966 54 T CB 0.663 69.614 68.868 0.138 0.000 0.962 54 T HN 0.442 nan 8.240 nan 0.000 0.438 55 I N 3.178 123.698 120.570 -0.084 0.000 2.378 55 I HA 0.408 4.578 4.170 0.000 0.000 0.291 55 I C -0.971 175.068 176.117 -0.129 0.000 0.992 55 I CA -0.893 60.375 61.300 -0.053 0.000 1.154 55 I CB 1.164 39.127 38.000 -0.062 0.000 1.315 55 I HN 0.605 nan 8.210 nan 0.000 0.448 56 Y N 4.511 124.758 120.300 -0.088 0.000 2.331 56 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 56 Y C -0.059 175.881 175.900 0.066 0.000 0.992 56 Y CA -0.555 57.484 58.100 -0.101 0.000 1.121 56 Y CB 1.448 39.757 38.460 -0.252 0.000 1.184 56 Y HN 0.479 nan 8.280 nan 0.000 0.469 57 E N 3.803 124.180 120.200 0.296 0.000 2.244 57 E HA 0.312 4.662 4.350 0.000 0.000 0.260 57 E C -1.247 175.576 176.600 0.372 0.000 0.884 57 E CA -0.633 55.937 56.400 0.284 0.000 0.777 57 E CB 1.813 31.586 29.700 0.123 0.000 1.197 57 E HN 0.537 nan 8.360 nan 0.000 0.416 58 L N 3.886 125.302 121.223 0.322 0.000 2.477 58 L HA 0.128 4.468 4.340 0.000 0.000 0.272 58 L C 0.403 177.320 176.870 0.078 0.000 1.157 58 L CA 0.338 55.250 54.840 0.121 0.000 0.889 58 L CB 0.158 42.253 42.059 0.059 0.000 1.158 58 L HN 0.353 nan 8.230 nan 0.000 0.473 59 K N 2.628 123.060 120.400 0.054 0.000 2.180 59 K HA 0.053 4.373 4.320 0.000 0.000 0.251 59 K C 0.928 177.544 176.600 0.027 0.000 1.014 59 K CA -0.397 55.916 56.287 0.043 0.000 0.913 59 K CB 0.713 33.242 32.500 0.047 0.000 1.008 59 K HN 0.505 nan 8.250 nan 0.000 0.490 60 E N 1.067 121.283 120.200 0.026 0.000 2.268 60 E HA -0.173 4.177 4.350 0.000 0.000 0.195 60 E C 0.714 177.327 176.600 0.022 0.000 0.995 60 E CA 1.117 57.530 56.400 0.021 0.000 0.836 60 E CB 0.025 29.736 29.700 0.019 0.000 0.763 60 E HN 0.559 nan 8.360 nan 0.000 0.491 61 D N 0.214 120.630 120.400 0.027 0.000 2.336 61 D HA -0.100 4.540 4.640 0.000 0.000 0.229 61 D C 0.307 176.628 176.300 0.034 0.000 1.061 61 D CA 0.182 54.202 54.000 0.032 0.000 0.875 61 D CB 0.135 40.959 40.800 0.039 0.000 0.904 61 D HN -0.184 nan 8.370 nan 0.000 0.525 62 K N -0.593 119.818 120.400 0.018 0.000 3.341 62 K HA -0.157 4.163 4.320 0.000 0.000 0.305 62 K C 0.080 176.673 176.600 -0.012 0.000 1.270 62 K CA 0.998 57.283 56.287 -0.004 0.000 0.897 62 K CB -2.782 29.730 32.500 0.019 0.000 1.264 62 K HN 0.597 nan 8.250 nan 0.000 0.468 63 S N -0.733 114.984 115.700 0.028 0.000 2.672 63 S HA 0.595 5.066 4.470 0.000 0.000 0.276 63 S C 0.055 174.676 174.600 0.035 0.000 1.207 63 S CA -0.757 57.494 58.200 0.085 0.000 1.002 63 S CB 1.165 64.455 63.200 0.149 0.000 0.998 63 S HN 0.175 nan 8.310 nan 0.000 0.542 64 Y N 0.847 121.261 120.300 0.190 0.000 2.323 64 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 64 Y C 0.563 176.454 175.900 -0.015 0.000 1.092 64 Y CA -0.798 57.365 58.100 0.105 0.000 1.150 64 Y CB 1.148 39.669 38.460 0.101 0.000 1.200 64 Y HN 0.622 nan 8.280 nan 0.000 0.472 65 N N 2.494 121.290 118.700 0.161 0.000 2.408 65 N HA 0.267 5.007 4.740 0.000 0.000 0.257 65 N C -1.329 174.093 175.510 -0.146 0.000 1.064 65 N CA -0.111 52.939 53.050 0.000 0.000 0.952 65 N CB 1.320 39.817 38.487 0.016 0.000 1.093 65 N HN 0.266 nan 8.380 nan 0.000 0.490 66 V N 2.483 122.198 119.914 -0.332 0.000 2.384 66 V HA 0.435 4.555 4.120 0.000 0.000 0.287 66 V C 0.025 175.915 176.094 -0.340 0.000 1.020 66 V CA -0.517 61.441 62.300 -0.571 0.000 0.850 66 V CB 1.646 32.809 31.823 -1.100 0.000 0.987 66 V HN 0.533 nan 8.190 nan 0.000 0.436 67 T N 3.300 117.703 114.554 -0.251 0.000 2.812 67 T HA 0.416 4.766 4.350 0.000 0.000 0.282 67 T C -0.153 174.514 174.700 -0.055 0.000 0.990 67 T CA -0.385 61.658 62.100 -0.095 0.000 0.960 67 T CB 1.499 70.358 68.868 -0.016 0.000 0.948 67 T HN 0.539 nan 8.240 nan 0.000 0.438 68 S N 1.975 117.670 115.700 -0.008 0.000 2.451 68 S HA 0.594 5.064 4.470 0.000 0.000 0.301 68 S C -0.454 174.158 174.600 0.020 0.000 1.116 68 S CA -0.655 57.569 58.200 0.041 0.000 1.093 68 S CB 1.473 64.693 63.200 0.033 0.000 1.017 68 S HN 0.599 nan 8.310 nan 0.000 0.482 69 V N 6.236 126.168 119.914 0.030 0.000 2.409 69 V HA 0.661 4.781 4.120 0.000 0.000 0.291 69 V C -1.547 174.525 176.094 -0.038 0.000 1.020 69 V CA -0.519 61.702 62.300 -0.132 0.000 0.848 69 V CB 0.889 32.654 31.823 -0.096 0.000 0.990 69 V HN 0.715 nan 8.190 nan 0.000 0.430 70 L N 6.690 127.834 121.223 -0.132 0.000 2.354 70 L HA 0.557 4.897 4.340 0.000 0.000 0.269 70 L C -0.573 176.319 176.870 0.036 0.000 1.005 70 L CA -0.234 54.594 54.840 -0.019 0.000 0.819 70 L CB 1.927 43.905 42.059 -0.135 0.000 1.311 70 L HN 0.676 nan 8.230 nan 0.000 0.423 71 F N 3.752 123.676 119.950 -0.044 0.000 2.335 71 F HA 0.554 5.081 4.527 0.000 0.000 0.365 71 F C -0.031 175.746 175.800 -0.038 0.000 1.122 71 F CA -0.268 57.708 58.000 -0.040 0.000 1.151 71 F CB 0.051 39.050 39.000 -0.002 0.000 1.282 71 F HN 0.320 nan 8.300 nan 0.000 0.513 72 R N 5.842 126.129 120.500 -0.354 0.000 2.538 72 R HA 0.227 4.568 4.340 0.000 0.000 0.292 72 R C -0.584 175.491 176.300 -0.374 0.000 1.008 72 R CA -0.670 55.219 56.100 -0.352 0.000 0.896 72 R CB 1.593 31.778 30.300 -0.192 0.000 1.187 72 R HN 0.706 nan 8.270 nan 0.000 0.440 73 K N 3.505 123.680 120.400 -0.375 0.000 3.257 73 K HA -0.247 4.073 4.320 0.000 0.000 0.270 73 K C -0.380 176.063 176.600 -0.261 0.000 0.984 73 K CA 1.149 57.278 56.287 -0.264 0.000 0.739 73 K CB -0.801 31.607 32.500 -0.152 0.000 1.351 73 K HN 0.840 nan 8.250 nan 0.000 0.463 74 K N -1.896 118.235 120.400 -0.448 0.000 3.349 74 K HA -0.241 4.079 4.320 0.000 0.000 0.310 74 K C -0.192 176.446 176.600 0.063 0.000 1.267 74 K CA 1.836 58.021 56.287 -0.170 0.000 0.920 74 K CB -0.532 31.959 32.500 -0.015 0.000 1.240 74 K HN 0.477 nan 8.250 nan 0.000 0.453 75 K N -0.563 119.813 120.400 -0.040 0.000 2.480 75 K HA 0.475 4.795 4.320 0.000 0.000 0.258 75 K C -0.794 175.874 176.600 0.113 0.000 0.990 75 K CA -0.910 55.429 56.287 0.088 0.000 0.857 75 K CB 2.174 34.688 32.500 0.023 0.000 1.384 75 K HN -0.003 nan 8.250 nan 0.000 0.446 76 c N 1.306 119.961 118.600 0.093 0.000 2.325 76 c HA 0.312 4.882 4.570 0.000 0.000 0.347 76 c C -0.118 173.830 174.090 -0.237 0.000 1.263 76 c CA -0.706 55.584 56.329 -0.065 0.000 1.806 76 c CB -0.270 42.200 42.510 -0.067 0.000 2.405 76 c HN 0.560 nan 8.230 nan 0.000 0.537 77 D N 1.354 121.548 120.400 -0.344 0.000 2.217 77 D HA 0.367 5.007 4.640 0.000 0.000 0.243 77 D C -1.393 174.649 176.300 -0.430 0.000 1.054 77 D CA -0.202 53.639 54.000 -0.264 0.000 0.838 77 D CB 1.070 41.778 40.800 -0.154 0.000 1.162 77 D HN 0.549 nan 8.370 nan 0.000 0.472 78 Y N 0.847 121.138 120.300 -0.014 0.000 2.345 78 Y HA 0.497 5.048 4.550 0.000 0.000 0.331 78 Y C 0.394 176.274 175.900 -0.035 0.000 0.959 78 Y CA -0.911 57.177 58.100 -0.021 0.000 1.204 78 Y CB 1.930 40.380 38.460 -0.018 0.000 1.135 78 Y HN 0.324 nan 8.280 nan 0.000 0.477 79 A N 5.440 128.299 122.820 0.064 0.000 2.271 79 A HA 0.793 5.113 4.320 0.000 0.000 0.317 79 A C -0.660 176.932 177.584 0.012 0.000 1.245 79 A CA -0.578 51.472 52.037 0.022 0.000 0.857 79 A CB 0.047 19.029 19.000 -0.031 0.000 1.175 79 A HN 0.772 nan 8.150 nan 0.000 0.512 80 I N 1.753 122.331 120.570 0.015 0.000 2.441 80 I HA 0.729 4.899 4.170 0.000 0.000 0.295 80 I C 0.413 176.526 176.117 -0.007 0.000 0.994 80 I CA -0.334 60.955 61.300 -0.018 0.000 1.144 80 I CB 2.012 40.005 38.000 -0.011 0.000 1.314 80 I HN 0.706 nan 8.210 nan 0.000 0.445 81 A N 3.376 126.145 122.820 -0.085 0.000 2.594 81 A HA 0.863 5.183 4.320 0.000 0.000 0.291 81 A C -0.873 176.637 177.584 -0.123 0.000 1.105 81 A CA -0.579 51.425 52.037 -0.056 0.000 0.694 81 A CB 1.878 20.817 19.000 -0.103 0.000 1.291 81 A HN 0.564 nan 8.150 nan 0.000 0.410 82 T N 1.310 115.876 114.554 0.021 0.000 2.792 82 T HA 0.550 4.900 4.350 0.000 0.000 0.280 82 T C -0.937 173.961 174.700 0.331 0.000 0.990 82 T CA 0.098 62.249 62.100 0.085 0.000 0.960 82 T CB 0.190 69.133 68.868 0.125 0.000 0.939 82 T HN 0.351 nan 8.240 nan 0.000 0.439 83 F N 2.612 122.657 119.950 0.159 0.000 2.361 83 F HA 0.426 4.953 4.527 0.000 0.000 0.364 83 F C 0.239 176.231 175.800 0.319 0.000 1.120 83 F CA -1.141 56.994 58.000 0.224 0.000 1.102 83 F CB 1.165 40.233 39.000 0.113 0.000 1.183 83 F HN 0.163 nan 8.300 nan 0.000 0.476 84 V N 5.128 125.342 119.914 0.500 0.000 2.407 84 V HA 0.213 4.333 4.120 0.000 0.000 0.278 84 V C -2.161 174.182 176.094 0.415 0.000 1.037 84 V CA -2.358 60.168 62.300 0.377 0.000 0.900 84 V CB 1.091 33.056 31.823 0.238 0.000 0.983 84 V HN 0.503 nan 8.190 nan 0.000 0.459 85 P HA 0.087 nan 4.420 nan 0.000 0.262 85 P C 0.523 177.805 177.300 -0.029 0.000 1.182 85 P CA 0.716 63.868 63.100 0.087 0.000 0.761 85 P CB 0.530 32.270 31.700 0.066 0.000 0.795 86 G N 1.619 110.306 108.800 -0.189 0.000 2.714 86 G HA2 0.171 4.131 3.960 0.000 0.000 0.197 86 G HA3 0.171 4.131 3.960 0.000 0.000 0.197 86 G C 1.260 176.091 174.900 -0.116 0.000 1.449 86 G CA 0.191 45.219 45.100 -0.120 0.000 1.065 86 G HN 0.438 nan 8.290 nan 0.000 0.575 87 S N -0.972 114.666 115.700 -0.104 0.000 2.382 87 S HA -0.019 4.451 4.470 0.000 0.000 0.228 87 S C 0.918 175.463 174.600 -0.093 0.000 1.027 87 S CA 1.533 59.686 58.200 -0.079 0.000 0.991 87 S CB -0.434 62.727 63.200 -0.065 0.000 0.823 87 S HN 0.799 nan 8.310 nan 0.000 0.469 88 Q N -0.053 119.663 119.800 -0.139 0.000 2.456 88 Q HA 0.622 4.962 4.340 0.000 0.000 0.284 88 Q C -3.497 172.378 176.000 -0.209 0.000 1.061 88 Q CA -2.850 52.874 55.803 -0.132 0.000 0.799 88 Q CB 0.930 29.607 28.738 -0.102 0.000 1.445 88 Q HN -0.052 nan 8.270 nan 0.000 0.411 89 P HA 0.072 nan 4.420 nan 0.000 0.265 89 P C 0.558 177.672 177.300 -0.310 0.000 1.193 89 P CA 1.689 64.714 63.100 -0.126 0.000 0.765 89 P CB 0.420 32.178 31.700 0.097 0.000 0.823 90 G N 1.506 109.821 108.800 -0.807 0.000 2.194 90 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 90 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 90 G C -0.026 174.345 174.900 -0.881 0.000 0.987 90 G CA -0.321 44.049 45.100 -1.215 0.000 0.635 90 G HN 0.553 nan 8.290 nan 0.000 0.520 91 E N -0.693 118.957 120.200 -0.916 0.000 2.195 91 E HA 0.728 5.078 4.350 0.000 0.000 0.271 91 E C -0.992 175.029 176.600 -0.965 0.000 0.923 91 E CA -0.690 55.315 56.400 -0.659 0.000 0.790 91 E CB 1.281 30.765 29.700 -0.359 0.000 1.155 91 E HN 0.160 nan 8.360 nan 0.000 0.402 92 F N -0.140 119.736 119.950 -0.123 0.000 2.613 92 F HA 0.382 4.909 4.527 0.000 0.000 0.310 92 F C 0.276 176.050 175.800 -0.045 0.000 1.085 92 F CA -0.744 57.226 58.000 -0.050 0.000 0.945 92 F CB 2.300 41.281 39.000 -0.032 0.000 1.298 92 F HN 0.230 nan 8.300 nan 0.000 0.455 93 T N 1.322 116.013 114.554 0.229 0.000 2.930 93 T HA 0.663 5.013 4.350 0.000 0.000 0.290 93 T C -1.650 173.195 174.700 0.242 0.000 1.052 93 T CA -0.577 61.638 62.100 0.193 0.000 1.017 93 T CB 1.315 70.267 68.868 0.141 0.000 1.137 93 T HN 0.515 nan 8.240 nan 0.000 0.511 94 L N 2.844 124.197 121.223 0.215 0.000 2.292 94 L HA 0.704 5.044 4.340 0.000 0.000 0.284 94 L C 0.740 177.708 176.870 0.164 0.000 1.065 94 L CA 0.130 55.065 54.840 0.157 0.000 0.806 94 L CB 0.614 42.605 42.059 -0.114 0.000 1.175 94 L HN 0.782 nan 8.230 nan 0.000 0.431 95 G N 2.536 111.456 108.800 0.200 0.000 2.503 95 G HA2 0.169 4.129 3.960 0.000 0.000 0.257 95 G HA3 0.169 4.129 3.960 0.000 0.000 0.257 95 G C 0.172 175.190 174.900 0.198 0.000 1.214 95 G CA -0.310 44.897 45.100 0.178 0.000 0.839 95 G HN 0.905 nan 8.290 nan 0.000 0.559 96 N N -0.270 118.525 118.700 0.157 0.000 2.705 96 N HA -0.197 4.543 4.740 0.000 0.000 0.255 96 N C 1.057 176.708 175.510 0.235 0.000 1.008 96 N CA 0.691 53.827 53.050 0.144 0.000 0.742 96 N CB -0.970 37.569 38.487 0.088 0.000 0.906 96 N HN 0.553 nan 8.380 nan 0.000 0.541 97 I N -0.262 120.445 120.570 0.229 0.000 2.493 97 I HA -0.220 3.950 4.170 0.000 0.000 0.254 97 I C 2.204 178.482 176.117 0.268 0.000 1.160 97 I CA 1.885 63.359 61.300 0.290 0.000 1.445 97 I CB -0.132 37.968 38.000 0.167 0.000 1.086 97 I HN 0.519 nan 8.210 nan 0.000 0.433 98 K N 0.336 120.825 120.400 0.147 0.000 2.209 98 K HA -0.154 4.166 4.320 0.000 0.000 0.204 98 K C 1.969 178.589 176.600 0.033 0.000 1.048 98 K CA 1.565 57.903 56.287 0.086 0.000 0.940 98 K CB -1.428 nan 32.500 nan 0.000 0.729 98 K HN 0.667 nan 8.250 nan 0.000 0.451 99 S N -0.747 114.926 115.700 -0.044 0.000 2.555 99 S HA 0.032 4.502 4.470 0.000 0.000 0.230 99 S C 0.245 174.624 174.600 -0.369 0.000 0.978 99 S CA -0.021 58.039 58.200 -0.234 0.000 0.934 99 S CB -0.607 62.373 63.200 -0.365 0.000 0.766 99 S HN 0.539 nan 8.310 nan 0.000 0.533 100 Y N 3.246 123.550 120.300 0.007 0.000 2.491 100 Y HA 0.472 5.022 4.550 0.000 0.000 0.334 100 Y C -2.489 173.423 175.900 0.021 0.000 0.969 100 Y CA -3.001 55.103 58.100 0.007 0.000 1.241 100 Y CB 0.702 39.163 38.460 0.002 0.000 1.105 100 Y HN 0.118 nan 8.280 nan 0.000 0.503 101 P HA 0.115 nan 4.420 nan 0.000 0.267 101 P C 0.884 178.244 177.300 0.099 0.000 1.209 101 P CA 0.815 63.965 63.100 0.083 0.000 0.763 101 P CB 1.180 32.909 31.700 0.047 0.000 0.816 102 G N 1.971 110.826 108.800 0.092 0.000 2.176 102 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 102 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 102 G C -0.344 174.621 174.900 0.109 0.000 0.979 102 G CA -0.123 45.031 45.100 0.090 0.000 0.641 102 G HN 0.581 nan 8.290 nan 0.000 0.530 103 L N 2.405 123.705 121.223 0.128 0.000 2.257 103 L HA 0.705 5.046 4.340 0.000 0.000 0.290 103 L C 1.585 178.529 176.870 0.124 0.000 1.044 103 L CA 0.910 55.831 54.840 0.135 0.000 0.810 103 L CB 1.365 43.509 42.059 0.140 0.000 1.193 103 L HN 0.316 nan 8.230 nan 0.000 0.425 104 T N -0.523 114.099 114.554 0.113 0.000 2.990 104 T HA 0.278 4.628 4.350 0.000 0.000 0.249 104 T C 0.655 175.415 174.700 0.099 0.000 1.039 104 T CA 0.295 62.452 62.100 0.095 0.000 1.036 104 T CB 0.090 69.002 68.868 0.074 0.000 0.994 104 T HN 0.467 nan 8.240 nan 0.000 0.489 105 S N -0.375 115.396 115.700 0.119 0.000 2.537 105 S HA 0.635 5.105 4.470 0.000 0.000 0.270 105 S C -2.482 172.229 174.600 0.184 0.000 1.142 105 S CA -0.767 57.507 58.200 0.123 0.000 0.870 105 S CB 1.809 65.056 63.200 0.079 0.000 1.112 105 S HN 0.381 nan 8.310 nan 0.000 0.466 106 Y N 3.125 123.442 120.300 0.028 0.000 2.323 106 Y HA 0.638 5.188 4.550 0.000 0.000 0.322 106 Y C -1.803 174.101 175.900 0.007 0.000 1.133 106 Y CA -0.644 57.466 58.100 0.016 0.000 1.093 106 Y CB 1.213 39.666 38.460 -0.011 0.000 1.203 106 Y HN 0.736 nan 8.280 nan 0.000 0.427 107 L N 6.422 127.536 121.223 -0.183 0.000 2.365 107 L HA 0.904 5.244 4.340 0.000 0.000 0.273 107 L C -1.700 175.047 176.870 -0.206 0.000 1.000 107 L CA -0.752 54.031 54.840 -0.095 0.000 0.819 107 L CB 1.964 44.002 42.059 -0.036 0.000 1.284 107 L HN 0.393 nan 8.230 nan 0.000 0.418 108 V N 5.012 124.841 119.914 -0.142 0.000 2.531 108 V HA 0.618 4.738 4.120 0.000 0.000 0.301 108 V C -0.522 175.486 176.094 -0.142 0.000 1.034 108 V CA -0.644 61.493 62.300 -0.271 0.000 0.865 108 V CB 1.673 33.269 31.823 -0.379 0.000 0.995 108 V HN 0.778 nan 8.190 nan 0.000 0.424 109 R N 3.545 123.942 120.500 -0.172 0.000 2.483 109 R HA 0.607 4.947 4.340 0.000 0.000 0.303 109 R C -1.476 174.714 176.300 -0.184 0.000 0.987 109 R CA -0.510 55.510 56.100 -0.133 0.000 0.881 109 R CB 1.949 32.228 30.300 -0.034 0.000 1.177 109 R HN 0.543 nan 8.270 nan 0.000 0.451 110 V N 6.237 125.985 119.914 -0.277 0.000 2.403 110 V HA -0.011 4.109 4.120 0.000 0.000 0.265 110 V C 1.390 177.361 176.094 -0.205 0.000 1.034 110 V CA 0.066 62.186 62.300 -0.300 0.000 1.036 110 V CB 0.970 32.484 31.823 -0.515 0.000 1.032 110 V HN 0.721 nan 8.190 nan 0.000 0.478 111 V N 3.697 123.519 119.914 -0.154 0.000 2.323 111 V HA -0.019 4.101 4.120 0.000 0.000 0.244 111 V C 1.032 177.024 176.094 -0.169 0.000 1.041 111 V CA 1.762 63.957 62.300 -0.175 0.000 1.025 111 V CB 0.178 31.841 31.823 -0.267 0.000 0.656 111 V HN 0.813 nan 8.190 nan 0.000 0.451 112 S N -1.997 113.620 115.700 -0.138 0.000 2.535 112 S HA 0.585 5.055 4.470 0.000 0.000 0.272 112 S C -0.880 173.686 174.600 -0.057 0.000 1.149 112 S CA 0.027 58.174 58.200 -0.089 0.000 0.888 112 S CB 2.066 65.213 63.200 -0.089 0.000 1.110 112 S HN 0.403 nan 8.310 nan 0.000 0.463 113 T N 1.931 116.419 114.554 -0.110 0.000 2.977 113 T HA 0.377 4.727 4.350 0.000 0.000 0.345 113 T C -0.911 173.532 174.700 -0.427 0.000 1.562 113 T CA -0.456 61.502 62.100 -0.235 0.000 1.090 113 T CB 0.836 69.583 68.868 -0.201 0.000 1.383 113 T HN 0.733 nan 8.240 nan 0.000 0.484 114 N N 2.127 120.528 118.700 -0.499 0.000 2.203 114 N HA 0.130 4.870 4.740 0.000 0.000 0.207 114 N C 0.650 176.131 175.510 -0.047 0.000 1.130 114 N CA 0.050 52.919 53.050 -0.302 0.000 0.861 114 N CB -0.515 37.813 38.487 -0.265 0.000 1.005 114 N HN 0.777 nan 8.380 nan 0.000 0.507 115 Y N -0.309 120.086 120.300 0.159 0.000 3.035 115 Y HA -0.394 4.156 4.550 0.000 0.000 0.474 115 Y C 1.200 177.153 175.900 0.088 0.000 1.222 115 Y CA 1.853 60.103 58.100 0.249 0.000 2.575 115 Y CB -1.988 36.552 38.460 0.133 0.000 0.874 115 Y HN 0.529 nan 8.280 nan 0.000 0.516 116 N N -0.932 117.851 118.700 0.137 0.000 2.220 116 N HA 0.436 5.176 4.740 0.000 0.000 0.195 116 N C 1.200 176.694 175.510 -0.027 0.000 1.123 116 N CA 1.186 54.231 53.050 -0.009 0.000 0.874 116 N CB -0.005 38.490 38.487 0.013 0.000 0.995 116 N HN 0.652 nan 8.380 nan 0.000 0.498 117 Q N -0.136 119.693 119.800 0.049 0.000 2.563 117 Q HA 0.275 4.615 4.340 0.000 0.000 0.236 117 Q C 0.067 176.268 176.000 0.336 0.000 0.792 117 Q CA 0.956 56.844 55.803 0.141 0.000 0.960 117 Q CB -0.182 28.672 28.738 0.193 0.000 1.304 117 Q HN 0.844 nan 8.270 nan 0.000 0.566 118 H N -3.404 115.882 119.070 0.361 0.000 2.985 118 H HA 0.910 5.466 4.556 0.000 0.000 0.360 118 H C -0.871 174.580 175.328 0.205 0.000 1.221 118 H CA -0.998 55.255 56.048 0.341 0.000 1.121 118 H CB 1.769 31.633 29.762 0.169 0.000 1.854 118 H HN 0.638 nan 8.280 nan 0.000 0.551 119 A N 1.717 124.633 122.820 0.160 0.000 2.589 119 A HA 0.582 4.902 4.320 0.000 0.000 0.296 119 A C -1.474 176.096 177.584 -0.023 0.000 1.062 119 A CA -0.930 51.075 52.037 -0.055 0.000 0.686 119 A CB 1.541 20.265 19.000 -0.461 0.000 1.282 119 A HN 0.635 nan 8.150 nan 0.000 0.404 120 M N 2.155 121.732 119.600 -0.037 0.000 2.253 120 M HA 0.516 4.996 4.480 0.000 0.000 0.314 120 M C -1.295 174.955 176.300 -0.083 0.000 1.019 120 M CA -0.688 54.579 55.300 -0.055 0.000 0.932 120 M CB 1.911 34.496 32.600 -0.025 0.000 1.606 120 M HN 0.432 nan 8.290 nan 0.000 0.430 121 V N 3.534 123.385 119.914 -0.105 0.000 2.588 121 V HA 0.485 4.605 4.120 0.000 0.000 0.304 121 V C -1.139 174.911 176.094 -0.073 0.000 1.042 121 V CA -0.745 61.453 62.300 -0.170 0.000 0.877 121 V CB 2.211 33.870 31.823 -0.274 0.000 0.996 121 V HN 0.722 nan 8.190 nan 0.000 0.425 122 F N 5.136 124.921 119.950 -0.274 0.000 2.420 122 F HA 0.780 5.307 4.527 0.000 0.000 0.342 122 F C -0.990 174.582 175.800 -0.380 0.000 1.113 122 F CA -0.589 57.348 58.000 -0.105 0.000 1.059 122 F CB 0.898 39.914 39.000 0.027 0.000 1.128 122 F HN 0.364 nan 8.300 nan 0.000 0.475 123 F N 4.907 124.466 119.950 -0.651 0.000 2.508 123 F HA 0.527 5.054 4.527 0.000 0.000 0.325 123 F C -0.447 174.844 175.800 -0.848 0.000 1.090 123 F CA -0.942 56.696 58.000 -0.604 0.000 0.945 123 F CB 2.052 40.832 39.000 -0.367 0.000 1.156 123 F HN 0.317 nan 8.300 nan 0.000 0.463 124 K N 3.409 123.527 120.400 -0.469 0.000 2.507 124 K HA 0.488 4.809 4.320 0.000 0.000 0.251 124 K C -1.589 174.836 176.600 -0.292 0.000 0.943 124 K CA -0.813 55.302 56.287 -0.286 0.000 0.794 124 K CB 1.767 34.214 32.500 -0.089 0.000 1.188 124 K HN 0.780 nan 8.250 nan 0.000 0.428 125 K N 0.964 121.286 120.400 -0.129 0.000 2.435 125 K HA 0.530 4.850 4.320 0.000 0.000 0.251 125 K C -1.353 175.318 176.600 0.119 0.000 0.954 125 K CA -1.004 55.274 56.287 -0.016 0.000 0.820 125 K CB 2.161 34.699 32.500 0.063 0.000 1.292 125 K HN 0.146 nan 8.250 nan 0.000 0.436 126 V N 1.692 121.682 119.914 0.127 0.000 2.350 126 V HA 0.393 4.513 4.120 0.000 0.000 0.285 126 V C -0.898 175.293 176.094 0.162 0.000 1.014 126 V CA -0.549 61.824 62.300 0.122 0.000 0.831 126 V CB 1.062 32.926 31.823 0.068 0.000 1.000 126 V HN 0.862 nan 8.190 nan 0.000 0.433 127 S N 4.239 120.073 115.700 0.223 0.000 2.594 127 S HA 0.464 4.934 4.470 0.000 0.000 0.296 127 S C -0.044 174.675 174.600 0.199 0.000 1.124 127 S CA -0.422 57.908 58.200 0.216 0.000 1.011 127 S CB 1.240 64.580 63.200 0.234 0.000 1.016 127 S HN 0.819 nan 8.310 nan 0.000 0.485 128 Q N 3.371 123.250 119.800 0.132 0.000 2.434 128 Q HA -0.244 4.096 4.340 0.000 0.000 0.299 128 Q C 0.042 176.085 176.000 0.072 0.000 1.286 128 Q CA 0.704 56.566 55.803 0.098 0.000 0.872 128 Q CB -1.566 27.233 28.738 0.103 0.000 1.193 128 Q HN 0.899 nan 8.270 nan 0.000 0.466 129 N N -2.086 116.650 118.700 0.060 0.000 2.900 129 N HA -0.192 4.548 4.740 0.000 0.000 0.240 129 N C -0.500 175.001 175.510 -0.014 0.000 0.953 129 N CA 1.758 54.823 53.050 0.025 0.000 0.950 129 N CB -0.569 37.929 38.487 0.017 0.000 1.102 129 N HN 0.482 nan 8.380 nan 0.000 0.593 130 R N 1.315 121.797 120.500 -0.029 0.000 2.312 130 R HA 0.333 4.673 4.340 0.000 0.000 0.311 130 R C 0.173 176.282 176.300 -0.319 0.000 1.004 130 R CA -0.393 55.584 56.100 -0.206 0.000 0.902 130 R CB 1.479 31.611 30.300 -0.280 0.000 1.073 130 R HN 0.146 nan 8.270 nan 0.000 0.457 131 E N 3.042 123.040 120.200 -0.336 0.000 2.130 131 E HA 0.146 4.496 4.350 0.000 0.000 0.284 131 E C -1.257 175.169 176.600 -0.289 0.000 1.018 131 E CA -0.336 55.944 56.400 -0.201 0.000 0.817 131 E CB 0.562 30.214 29.700 -0.080 0.000 1.078 131 E HN 0.389 nan 8.360 nan 0.000 0.396 132 Y N 3.930 124.264 120.300 0.058 0.000 2.409 132 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 132 Y C -0.306 175.637 175.900 0.073 0.000 1.033 132 Y CA -1.043 57.080 58.100 0.038 0.000 1.094 132 Y CB 1.159 39.603 38.460 -0.027 0.000 1.210 132 Y HN 0.406 nan 8.280 nan 0.000 0.456 133 F N 0.421 120.384 119.950 0.020 0.000 2.613 133 F HA 0.859 5.386 4.527 0.000 0.000 0.310 133 F C -1.574 174.154 175.800 -0.119 0.000 1.085 133 F CA -1.513 56.389 58.000 -0.162 0.000 0.945 133 F CB 1.915 40.814 39.000 -0.168 0.000 1.298 133 F HN 0.437 nan 8.300 nan 0.000 0.455 134 K N 2.161 122.441 120.400 -0.200 0.000 2.532 134 K HA 0.797 5.117 4.320 0.000 0.000 0.265 134 K C -2.212 174.465 176.600 0.127 0.000 0.948 134 K CA -0.898 55.320 56.287 -0.115 0.000 0.842 134 K CB 2.581 35.026 32.500 -0.093 0.000 1.392 134 K HN 0.657 nan 8.250 nan 0.000 0.436 135 I N 1.461 122.177 120.570 0.245 0.000 2.406 135 I HA 0.269 4.439 4.170 0.000 0.000 0.290 135 I C -0.662 175.708 176.117 0.421 0.000 0.999 135 I CA -0.365 61.198 61.300 0.439 0.000 1.124 135 I CB 2.180 40.524 38.000 0.574 0.000 1.289 135 I HN 0.609 nan 8.210 nan 0.000 0.441 136 T N 6.614 121.320 114.554 0.253 0.000 2.795 136 T HA 0.469 4.819 4.350 0.000 0.000 0.282 136 T C -0.472 174.031 174.700 -0.328 0.000 0.980 136 T CA -0.377 61.668 62.100 -0.091 0.000 1.012 136 T CB 1.172 69.858 68.868 -0.303 0.000 0.936 136 T HN 0.323 nan 8.240 nan 0.000 0.457 137 L N 5.168 126.012 121.223 -0.633 0.000 2.268 137 L HA 0.405 4.745 4.340 0.000 0.000 0.289 137 L C -1.273 175.466 176.870 -0.219 0.000 1.064 137 L CA -0.453 54.042 54.840 -0.575 0.000 0.824 137 L CB -0.506 40.944 42.059 -1.016 0.000 1.202 137 L HN 0.494 nan 8.230 nan 0.000 0.433 138 Y N 3.285 123.535 120.300 -0.084 0.000 2.304 138 Y HA 0.652 5.202 4.550 0.000 0.000 0.328 138 Y C 0.947 176.984 175.900 0.228 0.000 1.123 138 Y CA -0.829 57.286 58.100 0.025 0.000 1.218 138 Y CB 1.619 39.918 38.460 -0.268 0.000 1.207 138 Y HN 0.664 nan 8.280 nan 0.000 0.495 139 G N 2.340 111.467 108.800 0.544 0.000 2.542 139 G HA2 0.438 4.398 3.960 0.000 0.000 0.311 139 G HA3 0.438 4.398 3.960 0.000 0.000 0.311 139 G C 0.243 175.423 174.900 0.467 0.000 1.298 139 G CA -0.781 44.604 45.100 0.475 0.000 0.973 139 G HN 0.582 nan 8.290 nan 0.000 0.487 140 R N -0.094 120.571 120.500 0.274 0.000 2.148 140 R HA 0.080 4.420 4.340 0.000 0.000 0.223 140 R C 1.781 178.187 176.300 0.175 0.000 1.088 140 R CA 1.537 57.619 56.100 -0.030 0.000 0.985 140 R CB -0.046 30.133 30.300 -0.203 0.000 0.880 140 R HN 0.685 nan 8.270 nan 0.000 0.451 141 T N -3.417 111.261 114.554 0.206 0.000 2.938 141 T HA 0.308 4.658 4.350 0.000 0.000 0.285 141 T C 0.594 175.292 174.700 -0.004 0.000 1.028 141 T CA -0.895 61.279 62.100 0.124 0.000 1.005 141 T CB 1.630 70.513 68.868 0.027 0.000 1.157 141 T HN -0.062 nan 8.240 nan 0.000 0.550 142 K N -0.169 120.014 120.400 -0.362 0.000 2.439 142 K HA 0.129 4.449 4.320 0.000 0.000 0.197 142 K C 0.315 176.837 176.600 -0.129 0.000 1.041 142 K CA 0.786 56.828 56.287 -0.407 0.000 0.970 142 K CB 0.100 32.289 32.500 -0.518 0.000 0.773 142 K HN 0.586 nan 8.250 nan 0.000 0.479 143 E N 0.352 120.513 120.200 -0.066 0.000 2.266 143 E HA 0.459 4.809 4.350 0.000 0.000 0.268 143 E C -1.264 175.347 176.600 0.019 0.000 0.879 143 E CA -0.455 55.932 56.400 -0.022 0.000 0.762 143 E CB 1.968 31.645 29.700 -0.038 0.000 1.199 143 E HN -0.058 nan 8.360 nan 0.000 0.422 144 L N 1.202 122.439 121.223 0.024 0.000 2.350 144 L HA 0.490 4.830 4.340 0.000 0.000 0.260 144 L C 0.023 176.894 176.870 0.002 0.000 1.015 144 L CA -1.157 53.705 54.840 0.036 0.000 0.821 144 L CB 2.244 44.343 42.059 0.067 0.000 1.370 144 L HN 0.637 nan 8.230 nan 0.000 0.416 145 T N -2.320 112.235 114.554 0.002 0.000 2.937 145 T HA -0.017 4.333 4.350 0.000 0.000 0.316 145 T C 1.257 175.940 174.700 -0.028 0.000 1.079 145 T CA -0.003 62.089 62.100 -0.014 0.000 1.131 145 T CB 0.938 69.801 68.868 -0.009 0.000 1.000 145 T HN 0.785 nan 8.240 nan 0.000 0.549 146 S N 0.576 116.252 115.700 -0.040 0.000 2.442 146 S HA -0.185 4.285 4.470 0.000 0.000 0.236 146 S C 1.720 176.307 174.600 -0.021 0.000 1.007 146 S CA 1.088 59.255 58.200 -0.054 0.000 0.965 146 S CB -0.638 62.528 63.200 -0.056 0.000 0.773 146 S HN 0.864 nan 8.310 nan 0.000 0.504 147 E N 1.162 121.355 120.200 -0.011 0.000 2.051 147 E HA -0.095 4.255 4.350 0.000 0.000 0.192 147 E C 2.021 178.627 176.600 0.011 0.000 0.991 147 E CA 1.335 57.736 56.400 0.001 0.000 0.799 147 E CB -0.226 29.470 29.700 -0.007 0.000 0.748 147 E HN 0.599 nan 8.360 nan 0.000 0.449 148 L N 0.599 121.814 121.223 -0.012 0.000 2.093 148 L HA -0.178 4.162 4.340 0.000 0.000 0.208 148 L C 2.595 179.526 176.870 0.102 0.000 1.085 148 L CA 1.179 56.007 54.840 -0.021 0.000 0.755 148 L CB -0.244 41.751 42.059 -0.106 0.000 0.904 148 L HN 0.043 nan 8.230 nan 0.000 0.435 149 K N -0.324 120.146 120.400 0.116 0.000 2.097 149 K HA -0.221 4.099 4.320 0.000 0.000 0.206 149 K C 2.050 178.853 176.600 0.338 0.000 1.049 149 K CA 1.281 57.725 56.287 0.261 0.000 0.933 149 K CB -0.027 32.457 32.500 -0.027 0.000 0.717 149 K HN 0.107 nan 8.250 nan 0.000 0.442 150 E N 1.132 121.433 120.200 0.169 0.000 2.106 150 E HA -0.124 4.226 4.350 0.000 0.000 0.192 150 E C 1.582 178.283 176.600 0.169 0.000 0.984 150 E CA 1.112 57.604 56.400 0.152 0.000 0.806 150 E CB -0.006 29.739 29.700 0.075 0.000 0.750 150 E HN 0.192 nan 8.360 nan 0.000 0.458 151 N N -0.196 118.598 118.700 0.156 0.000 2.104 151 N HA -0.186 4.554 4.740 0.000 0.000 0.190 151 N C 1.651 177.305 175.510 0.240 0.000 1.024 151 N CA 1.105 54.245 53.050 0.150 0.000 0.853 151 N CB -0.527 38.014 38.487 0.090 0.000 1.008 151 N HN 0.263 nan 8.380 nan 0.000 0.424 152 F N 1.365 121.409 119.950 0.158 0.000 2.146 152 F HA -0.018 4.509 4.527 0.000 0.000 0.298 152 F C 2.060 177.995 175.800 0.224 0.000 1.096 152 F CA 0.908 59.033 58.000 0.208 0.000 1.275 152 F CB -0.086 39.034 39.000 0.200 0.000 1.008 152 F HN -0.092 nan 8.300 nan 0.000 0.480 153 I N 0.426 121.060 120.570 0.107 0.000 2.226 153 I HA -0.281 3.889 4.170 0.000 0.000 0.245 153 I C 2.490 178.590 176.117 -0.029 0.000 1.100 153 I CA 1.300 62.591 61.300 -0.015 0.000 1.374 153 I CB -0.481 37.619 38.000 0.167 0.000 1.057 153 I HN 0.077 nan 8.210 nan 0.000 0.413 154 R N -0.144 120.390 120.500 0.056 0.000 2.092 154 R HA -0.170 4.170 4.340 0.000 0.000 0.231 154 R C 2.336 178.675 176.300 0.066 0.000 1.119 154 R CA 1.479 57.612 56.100 0.056 0.000 0.970 154 R CB -0.475 29.874 30.300 0.080 0.000 0.864 154 R HN 0.273 nan 8.270 nan 0.000 0.440 155 F N 1.554 121.470 119.950 -0.056 0.000 2.146 155 F HA -0.108 4.420 4.527 0.000 0.000 0.298 155 F C 2.181 177.928 175.800 -0.088 0.000 1.096 155 F CA 1.256 59.224 58.000 -0.054 0.000 1.275 155 F CB -0.199 38.796 39.000 -0.008 0.000 1.008 155 F HN -0.165 nan 8.300 nan 0.000 0.480 156 S N 0.342 115.871 115.700 -0.285 0.000 2.368 156 S HA -0.184 4.286 4.470 0.000 0.000 0.225 156 S C 1.949 176.411 174.600 -0.229 0.000 1.030 156 S CA 1.375 59.363 58.200 -0.353 0.000 0.999 156 S CB -0.303 62.619 63.200 -0.463 0.000 0.844 156 S HN 0.376 nan 8.310 nan 0.000 0.459 157 K N 1.369 121.671 120.400 -0.162 0.000 2.097 157 K HA -0.057 4.263 4.320 0.000 0.000 0.205 157 K C 2.522 179.055 176.600 -0.111 0.000 1.050 157 K CA 1.424 57.652 56.287 -0.098 0.000 0.938 157 K CB -0.265 32.203 32.500 -0.052 0.000 0.718 157 K HN 0.472 nan 8.250 nan 0.000 0.442 158 S N 0.942 116.556 115.700 -0.144 0.000 2.442 158 S HA -0.079 4.391 4.470 0.000 0.000 0.236 158 S C 1.618 176.093 174.600 -0.208 0.000 1.007 158 S CA 0.821 58.934 58.200 -0.146 0.000 0.965 158 S CB -0.282 62.853 63.200 -0.109 0.000 0.773 158 S HN 0.225 nan 8.310 nan 0.000 0.504 159 L N 0.776 121.831 121.223 -0.279 0.000 2.653 159 L HA 0.392 4.732 4.340 0.000 0.000 0.231 159 L C 1.712 178.510 176.870 -0.120 0.000 1.153 159 L CA 0.289 54.973 54.840 -0.260 0.000 0.933 159 L CB -0.370 41.499 42.059 -0.316 0.000 1.175 159 L HN 0.605 nan 8.230 nan 0.000 0.473 160 G N 0.267 109.017 108.800 -0.084 0.000 2.179 160 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 160 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 160 G C 0.076 174.967 174.900 -0.014 0.000 0.990 160 G CA -0.503 44.573 45.100 -0.040 0.000 0.646 160 G HN 0.184 nan 8.290 nan 0.000 0.517 161 L N 2.749 123.963 121.223 -0.014 0.000 2.276 161 L HA 0.464 4.804 4.340 0.000 0.000 0.286 161 L C -1.362 175.500 176.870 -0.015 0.000 1.061 161 L CA -2.074 52.745 54.840 -0.036 0.000 0.807 161 L CB 1.214 43.244 42.059 -0.049 0.000 1.177 161 L HN -0.000 nan 8.230 nan 0.000 0.429 162 P HA 0.128 nan 4.420 nan 0.000 0.276 162 P C 0.129 177.473 177.300 0.074 0.000 1.261 162 P CA -0.482 62.653 63.100 0.060 0.000 0.800 162 P CB 1.071 32.829 31.700 0.096 0.000 1.066 163 E N 0.376 120.608 120.200 0.053 0.000 2.160 163 E HA -0.198 4.152 4.350 0.000 0.000 0.195 163 E C 1.528 178.154 176.600 0.044 0.000 0.991 163 E CA 1.197 57.627 56.400 0.050 0.000 0.810 163 E CB -0.193 29.540 29.700 0.055 0.000 0.742 163 E HN 0.509 nan 8.360 nan 0.000 0.466 164 N N 0.056 118.774 118.700 0.030 0.000 2.550 164 N HA -0.163 4.577 4.740 0.000 0.000 0.186 164 N C 0.850 176.271 175.510 -0.148 0.000 1.110 164 N CA 0.935 53.959 53.050 -0.044 0.000 0.912 164 N CB -0.168 38.278 38.487 -0.067 0.000 0.968 164 N HN 0.317 nan 8.380 nan 0.000 0.448 165 H N -0.184 118.868 119.070 -0.030 0.000 2.549 165 H HA 0.363 4.919 4.556 0.000 0.000 0.279 165 H C -0.122 175.160 175.328 -0.076 0.000 1.018 165 H CA -0.118 55.896 56.048 -0.056 0.000 1.175 165 H CB 0.924 30.642 29.762 -0.073 0.000 1.485 165 H HN 0.190 nan 8.280 nan 0.000 0.543 166 I N 2.060 122.635 120.570 0.008 0.000 2.410 166 I HA 0.169 4.340 4.170 0.000 0.000 0.286 166 I C -0.069 176.006 176.117 -0.070 0.000 1.009 166 I CA -0.932 60.333 61.300 -0.059 0.000 1.111 166 I CB 1.975 39.915 38.000 -0.100 0.000 1.262 166 I HN -0.212 nan 8.210 nan 0.000 0.443 167 V N 2.498 122.344 119.914 -0.114 0.000 2.815 167 V HA 0.619 4.739 4.120 0.000 0.000 0.314 167 V C -1.036 174.877 176.094 -0.302 0.000 1.064 167 V CA -0.711 61.535 62.300 -0.090 0.000 0.952 167 V CB 2.035 33.857 31.823 -0.002 0.000 1.020 167 V HN 0.462 nan 8.190 nan 0.000 0.439 168 F N 2.564 122.578 119.950 0.108 0.000 2.359 168 F HA 0.623 5.150 4.527 0.000 0.000 0.369 168 F C -2.193 173.639 175.800 0.054 0.000 1.084 168 F CA -2.054 55.992 58.000 0.077 0.000 1.096 168 F CB 1.370 40.413 39.000 0.073 0.000 1.335 168 F HN 0.372 nan 8.300 nan 0.000 0.457 169 P HA -0.000 nan 4.420 nan 0.000 0.265 169 P C -0.476 176.896 177.300 0.119 0.000 1.187 169 P CA -0.106 63.067 63.100 0.122 0.000 0.766 169 P CB 0.613 32.368 31.700 0.093 0.000 0.820 170 V N 5.816 125.791 119.914 0.102 0.000 2.455 170 V HA 0.143 4.264 4.120 0.000 0.000 0.273 170 V C -1.886 174.242 176.094 0.056 0.000 1.045 170 V CA -1.546 60.799 62.300 0.075 0.000 0.976 170 V CB 0.297 32.162 31.823 0.070 0.000 0.993 170 V HN 0.563 nan 8.190 nan 0.000 0.475 171 P HA 0.157 nan 4.420 nan 0.000 0.264 171 P C -0.361 176.932 177.300 -0.012 0.000 1.183 171 P CA 0.520 63.607 63.100 -0.023 0.000 0.763 171 P CB 0.290 31.953 31.700 -0.060 0.000 0.807 172 I N -0.993 119.566 120.570 -0.018 0.000 3.264 172 I HA 0.525 4.695 4.170 0.000 0.000 0.315 172 I C -0.064 176.015 176.117 -0.064 0.000 1.154 172 I CA -0.757 60.526 61.300 -0.030 0.000 0.962 172 I CB 2.424 40.426 38.000 0.003 0.000 1.265 172 I HN 0.014 nan 8.210 nan 0.000 0.463 173 D N 0.233 120.570 120.400 -0.105 0.000 2.455 173 D HA 0.080 4.720 4.640 0.000 0.000 0.228 173 D C 0.049 176.262 176.300 -0.145 0.000 1.070 173 D CA 0.530 54.469 54.000 -0.100 0.000 0.881 173 D CB 0.458 41.203 40.800 -0.091 0.000 1.087 173 D HN 0.550 nan 8.370 nan 0.000 0.498 174 Q N -0.183 119.436 119.800 -0.302 0.000 2.337 174 Q HA 0.135 4.475 4.340 0.000 0.000 0.270 174 Q C 0.983 176.840 176.000 -0.239 0.000 1.002 174 Q CA 0.139 55.682 55.803 -0.434 0.000 0.888 174 Q CB 0.929 28.969 28.738 -1.163 0.000 1.222 174 Q HN 0.163 nan 8.270 nan 0.000 0.400 175 c N 0.073 118.604 118.600 -0.115 0.000 5.885 175 c HA -0.286 4.284 4.570 0.000 0.000 0.328 175 c C 1.556 175.667 174.090 0.034 0.000 2.429 175 c CA 1.124 57.448 56.329 -0.009 0.000 2.193 175 c CB -2.286 40.233 42.510 0.016 0.000 3.232 175 c HN 0.994 nan 8.230 nan 0.000 0.264 176 I N -1.408 119.197 120.570 0.057 0.000 3.793 176 I HA 0.265 4.435 4.170 0.000 0.000 0.315 176 I C 0.910 177.125 176.117 0.164 0.000 1.275 176 I CA 1.069 62.445 61.300 0.127 0.000 1.214 176 I CB -0.389 37.752 38.000 0.235 0.000 1.018 176 I HN 0.171 nan 8.210 nan 0.000 0.439 177 D N 2.245 122.709 120.400 0.106 0.000 2.349 177 D HA 0.206 4.846 4.640 0.000 0.000 0.214 177 D C 1.322 177.653 176.300 0.052 0.000 1.063 177 D CA 0.239 54.300 54.000 0.101 0.000 0.847 177 D CB 0.542 41.375 40.800 0.055 0.000 0.933 177 D HN 0.471 nan 8.370 nan 0.000 0.513 178 G N 0.000 108.825 108.800 0.041 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.116 45.100 0.027 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925