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 3cbc_1_A DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFQGKWY VVGLAGNAIL REDKDPQKMY DATA SEQUENCE ATIYELKEDK SYNVTSVLFR KKKcDYWIRT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSFLVRVVS TNYNQHAMVF FKKVSQNREY FKITLYGRTK ELTSELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcIDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.612 174.600 0.020 0.000 1.055 3 S CA 0.000 58.213 58.200 0.022 0.000 1.107 3 S CB 0.000 63.210 63.200 0.017 0.000 0.593 4 T N 1.636 116.202 114.554 0.020 0.000 2.863 4 T HA 0.751 5.101 4.350 0.000 0.000 0.285 4 T C -1.091 173.622 174.700 0.023 0.000 1.009 4 T CA -0.346 61.764 62.100 0.017 0.000 0.989 4 T CB 1.856 70.732 68.868 0.013 0.000 1.004 4 T HN 0.092 nan 8.240 nan 0.000 0.455 5 S N 2.128 117.839 115.700 0.017 0.000 2.584 5 S HA 0.440 4.910 4.470 0.000 0.000 0.280 5 S C -2.258 172.344 174.600 0.005 0.000 1.162 5 S CA -0.807 57.406 58.200 0.022 0.000 0.951 5 S CB 0.884 64.105 63.200 0.034 0.000 1.108 5 S HN 0.566 nan 8.310 nan 0.000 0.464 6 D N 3.520 123.927 120.400 0.012 0.000 2.256 6 D HA 0.580 5.220 4.640 0.000 0.000 0.240 6 D C -0.592 175.709 176.300 0.002 0.000 1.062 6 D CA -0.060 53.941 54.000 0.002 0.000 0.832 6 D CB 1.368 42.173 40.800 0.009 0.000 1.135 6 D HN 0.462 nan 8.370 nan 0.000 0.484 7 L N 1.809 123.017 121.223 -0.025 0.000 2.381 7 L HA 0.513 4.853 4.340 0.000 0.000 0.268 7 L C 0.160 177.014 176.870 -0.027 0.000 0.997 7 L CA -1.072 53.748 54.840 -0.033 0.000 0.818 7 L CB 2.159 44.163 42.059 -0.092 0.000 1.310 7 L HN 0.175 nan 8.230 nan 0.000 0.416 8 I N 3.530 124.081 120.570 -0.031 0.000 2.598 8 I HA 0.079 4.249 4.170 0.000 0.000 0.284 8 I C -1.909 174.272 176.117 0.107 0.000 1.140 8 I CA -1.349 59.955 61.300 0.008 0.000 1.420 8 I CB 0.524 38.505 38.000 -0.031 0.000 1.387 8 I HN 0.268 nan 8.210 nan 0.000 0.553 9 P HA 0.073 nan 4.420 nan 0.000 0.269 9 P C -0.599 176.654 177.300 -0.080 0.000 1.209 9 P CA -0.341 62.754 63.100 -0.009 0.000 0.776 9 P CB 0.572 32.237 31.700 -0.057 0.000 0.876 10 A N 4.809 127.555 122.820 -0.123 0.000 2.511 10 A HA 0.353 4.673 4.320 0.000 0.000 0.242 10 A C -1.766 175.549 177.584 -0.450 0.000 1.069 10 A CA -0.786 50.996 52.037 -0.426 0.000 0.763 10 A CB -1.165 17.767 19.000 -0.114 0.000 1.001 10 A HN 0.439 nan 8.150 nan 0.000 0.498 11 P HA 0.298 nan 4.420 nan 0.000 0.274 11 P C -2.689 174.440 177.300 -0.286 0.000 1.246 11 P CA -1.275 61.574 63.100 -0.420 0.000 0.795 11 P CB -0.231 31.176 31.700 -0.489 0.000 1.006 12 P HA 0.104 nan 4.420 nan 0.000 0.271 12 P C 0.919 178.087 177.300 -0.220 0.000 1.216 12 P CA -0.286 62.707 63.100 -0.177 0.000 0.776 12 P CB 0.581 32.197 31.700 -0.139 0.000 0.881 13 L N 2.567 123.677 121.223 -0.189 0.000 2.261 13 L HA -0.212 4.128 4.340 0.000 0.000 0.216 13 L C 2.624 179.374 176.870 -0.200 0.000 1.114 13 L CA 2.270 56.977 54.840 -0.223 0.000 0.777 13 L CB -1.599 40.374 42.059 -0.143 0.000 0.910 13 L HN 0.488 nan 8.230 nan 0.000 0.440 14 S N -1.108 114.501 115.700 -0.151 0.000 2.419 14 S HA -0.224 4.246 4.470 0.000 0.000 0.235 14 S C 1.838 176.365 174.600 -0.122 0.000 1.019 14 S CA 0.996 59.124 58.200 -0.119 0.000 0.982 14 S CB -0.415 62.729 63.200 -0.094 0.000 0.789 14 S HN 0.475 nan 8.310 nan 0.000 0.490 15 K N 0.749 121.054 120.400 -0.159 0.000 2.444 15 K HA 0.230 4.550 4.320 0.000 0.000 0.193 15 K C -0.640 175.887 176.600 -0.122 0.000 1.024 15 K CA 0.071 56.274 56.287 -0.140 0.000 1.077 15 K CB 0.385 32.778 32.500 -0.180 0.000 0.833 15 K HN 0.254 nan 8.250 nan 0.000 0.517 16 V N 3.523 123.319 119.914 -0.198 0.000 2.326 16 V HA 0.201 4.321 4.120 0.000 0.000 0.281 16 V C -2.334 173.686 176.094 -0.123 0.000 1.015 16 V CA -2.135 60.056 62.300 -0.181 0.000 0.823 16 V CB 0.904 32.354 31.823 -0.622 0.000 1.009 16 V HN 0.020 nan 8.190 nan 0.000 0.436 17 P HA 0.272 nan 4.420 nan 0.000 0.271 17 P C -0.779 176.451 177.300 -0.117 0.000 1.233 17 P CA -0.401 62.642 63.100 -0.096 0.000 0.789 17 P CB 0.735 32.369 31.700 -0.110 0.000 0.951 18 L N 1.128 122.290 121.223 -0.102 0.000 2.346 18 L HA 0.432 4.772 4.340 0.000 0.000 0.276 18 L C -0.373 176.454 176.870 -0.071 0.000 1.006 18 L CA -0.916 53.861 54.840 -0.105 0.000 0.817 18 L CB 1.670 43.667 42.059 -0.103 0.000 1.272 18 L HN 0.174 nan 8.230 nan 0.000 0.421 19 Q N 2.997 122.760 119.800 -0.062 0.000 2.271 19 Q HA 0.399 4.740 4.340 0.000 0.000 0.273 19 Q C -0.383 175.661 176.000 0.074 0.000 1.051 19 Q CA 0.794 56.605 55.803 0.014 0.000 0.901 19 Q CB 0.807 29.582 28.738 0.062 0.000 1.174 19 Q HN 0.769 nan 8.270 nan 0.000 0.385 20 Q N 4.000 123.841 119.800 0.069 0.000 2.352 20 Q HA 0.167 4.507 4.340 0.000 0.000 0.260 20 Q C 0.263 176.342 176.000 0.133 0.000 0.976 20 Q CA 0.439 56.289 55.803 0.078 0.000 0.881 20 Q CB 0.154 28.922 28.738 0.051 0.000 1.235 20 Q HN 1.024 nan 8.270 nan 0.000 0.419 21 N N 0.534 119.307 118.700 0.121 0.000 2.705 21 N HA -0.174 4.566 4.740 0.000 0.000 0.255 21 N C -0.760 174.867 175.510 0.195 0.000 1.008 21 N CA 0.280 53.405 53.050 0.126 0.000 0.742 21 N CB -1.152 37.386 38.487 0.086 0.000 0.906 21 N HN 0.762 nan 8.380 nan 0.000 0.541 22 F N 1.407 121.417 119.950 0.100 0.000 2.608 22 F HA 0.018 4.545 4.527 0.000 0.000 0.380 22 F C 0.598 176.501 175.800 0.170 0.000 1.083 22 F CA 0.328 58.433 58.000 0.175 0.000 1.266 22 F CB 0.570 39.627 39.000 0.095 0.000 1.076 22 F HN 0.150 nan 8.300 nan 0.000 0.574 23 Q N 6.317 125.792 119.800 -0.542 0.000 2.431 23 Q HA 0.084 4.424 4.340 0.000 0.000 0.249 23 Q C 0.652 176.265 176.000 -0.645 0.000 1.025 23 Q CA -0.380 55.114 55.803 -0.515 0.000 0.835 23 Q CB 1.163 29.552 28.738 -0.583 0.000 1.207 23 Q HN 0.798 nan 8.270 nan 0.000 0.490 24 D N 2.173 122.404 120.400 -0.281 0.000 2.178 24 D HA -0.213 4.427 4.640 0.000 0.000 0.202 24 D C 1.018 177.443 176.300 0.208 0.000 0.974 24 D CA 1.219 55.293 54.000 0.124 0.000 0.841 24 D CB -0.028 40.944 40.800 0.287 0.000 0.953 24 D HN 0.436 nan 8.370 nan 0.000 0.478 25 N N 1.041 119.769 118.700 0.047 0.000 2.188 25 N HA -0.218 4.522 4.740 0.000 0.000 0.184 25 N C 1.669 177.206 175.510 0.045 0.000 1.018 25 N CA 1.074 54.159 53.050 0.058 0.000 0.858 25 N CB -0.695 37.788 38.487 -0.007 0.000 0.989 25 N HN 0.361 nan 8.380 nan 0.000 0.426 26 Q N -0.845 118.906 119.800 -0.081 0.000 2.297 26 Q HA 0.046 4.386 4.340 0.000 0.000 0.204 26 Q C 1.147 177.274 176.000 0.212 0.000 0.962 26 Q CA 0.549 56.287 55.803 -0.108 0.000 0.879 26 Q CB -0.150 28.235 28.738 -0.588 0.000 0.947 26 Q HN 0.390 nan 8.270 nan 0.000 0.462 27 F N 1.520 121.597 119.950 0.211 0.000 2.780 27 F HA 0.015 4.542 4.527 0.000 0.000 0.299 27 F C 0.848 176.839 175.800 0.319 0.000 1.146 27 F CA -0.004 58.250 58.000 0.423 0.000 1.428 27 F CB 0.436 39.697 39.000 0.435 0.000 1.115 27 F HN -0.018 nan 8.300 nan 0.000 0.583 28 Q N 0.398 120.375 119.800 0.296 0.000 2.524 28 Q HA 0.398 4.739 4.340 0.000 0.000 0.246 28 Q C 0.642 176.618 176.000 -0.041 0.000 1.063 28 Q CA 0.741 56.665 55.803 0.202 0.000 0.945 28 Q CB 0.484 29.346 28.738 0.207 0.000 1.292 28 Q HN 0.432 nan 8.270 nan 0.000 0.518 29 G N 0.786 109.558 108.800 -0.047 0.000 2.526 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.250 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.250 29 G C -1.248 173.482 174.900 -0.285 0.000 1.289 29 G CA -0.680 44.305 45.100 -0.192 0.000 0.947 29 G HN 0.536 nan 8.290 nan 0.000 0.517 30 K N -0.340 119.828 120.400 -0.386 0.000 2.234 30 K HA 0.489 4.809 4.320 0.000 0.000 0.282 30 K C -0.998 175.217 176.600 -0.643 0.000 1.039 30 K CA -0.518 55.522 56.287 -0.413 0.000 0.928 30 K CB 0.541 32.805 32.500 -0.394 0.000 1.039 30 K HN 0.429 nan 8.250 nan 0.000 0.470 31 W N 3.322 124.351 121.300 -0.451 0.000 2.702 31 W HA 0.308 4.968 4.660 0.000 0.000 0.331 31 W C -0.844 175.430 176.519 -0.409 0.000 1.049 31 W CA -0.728 56.340 57.345 -0.463 0.000 1.230 31 W CB 0.986 29.969 29.460 -0.796 0.000 1.408 31 W HN 0.441 nan 8.180 nan 0.000 0.492 32 Y N 1.452 121.847 120.300 0.159 0.000 2.308 32 Y HA 0.364 4.914 4.550 0.000 0.000 0.329 32 Y C 0.475 176.461 175.900 0.144 0.000 1.111 32 Y CA -0.920 57.234 58.100 0.089 0.000 1.179 32 Y CB 0.771 39.265 38.460 0.057 0.000 1.201 32 Y HN -0.018 nan 8.280 nan 0.000 0.483 33 V N 5.218 125.194 119.914 0.103 0.000 2.352 33 V HA -0.015 4.105 4.120 0.000 0.000 0.253 33 V C 0.625 176.709 176.094 -0.016 0.000 1.083 33 V CA 0.042 62.314 62.300 -0.047 0.000 0.993 33 V CB -0.206 31.276 31.823 -0.568 0.000 1.111 33 V HN 0.841 nan 8.190 nan 0.000 0.490 34 V N 3.756 123.694 119.914 0.041 0.000 2.649 34 V HA 0.248 4.368 4.120 0.000 0.000 0.248 34 V C 1.272 177.390 176.094 0.040 0.000 1.054 34 V CA 1.422 63.764 62.300 0.070 0.000 1.073 34 V CB 0.005 31.893 31.823 0.108 0.000 0.699 34 V HN 0.832 nan 8.190 nan 0.000 0.463 35 G N -0.361 108.297 108.800 -0.237 0.000 2.612 35 G HA2 0.632 4.592 3.960 0.000 0.000 0.298 35 G HA3 0.632 4.592 3.960 0.000 0.000 0.298 35 G C -2.163 172.480 174.900 -0.428 0.000 1.336 35 G CA -0.391 44.388 45.100 -0.535 0.000 0.953 35 G HN 0.002 nan 8.290 nan 0.000 0.482 36 L N 1.024 122.164 121.223 -0.137 0.000 2.516 36 L HA 0.857 5.197 4.340 0.000 0.000 0.267 36 L C -0.425 176.536 176.870 0.152 0.000 0.957 36 L CA -0.479 54.400 54.840 0.064 0.000 0.860 36 L CB 1.657 43.737 42.059 0.035 0.000 1.265 36 L HN 1.098 nan 8.230 nan 0.000 0.403 37 A N 2.797 125.746 122.820 0.214 0.000 2.539 37 A HA 1.052 5.372 4.320 0.000 0.000 0.296 37 A C -0.407 177.137 177.584 -0.066 0.000 1.073 37 A CA 0.042 52.099 52.037 0.032 0.000 0.700 37 A CB 1.826 20.757 19.000 -0.114 0.000 1.296 37 A HN 1.426 nan 8.150 nan 0.000 0.405 38 G N 0.163 108.860 108.800 -0.172 0.000 2.316 38 G HA2 0.407 4.367 3.960 0.000 0.000 0.296 38 G HA3 0.407 4.367 3.960 0.000 0.000 0.296 38 G C -0.078 174.589 174.900 -0.387 0.000 1.399 38 G CA 0.112 44.934 45.100 -0.463 0.000 0.833 38 G HN 1.228 nan 8.290 nan 0.000 0.565 39 N N -0.714 117.599 118.700 -0.645 0.000 2.459 39 N HA 0.156 4.896 4.740 0.000 0.000 0.181 39 N C 1.633 177.167 175.510 0.040 0.000 1.046 39 N CA 1.743 54.604 53.050 -0.314 0.000 0.904 39 N CB 0.070 38.432 38.487 -0.209 0.000 0.964 39 N HN 0.882 nan 8.380 nan 0.000 0.444 40 A N -0.046 122.819 122.820 0.075 0.000 2.303 40 A HA 0.331 4.651 4.320 0.000 0.000 0.217 40 A C 0.416 178.028 177.584 0.047 0.000 1.205 40 A CA -0.329 51.781 52.037 0.122 0.000 0.875 40 A CB 0.123 19.160 19.000 0.061 0.000 0.910 40 A HN 0.136 nan 8.150 nan 0.000 0.501 41 I N 1.251 121.850 120.570 0.047 0.000 2.441 41 I HA 0.342 4.512 4.170 0.000 0.000 0.287 41 I C -0.387 175.661 176.117 -0.116 0.000 1.049 41 I CA -0.064 61.227 61.300 -0.015 0.000 1.381 41 I CB 0.550 38.540 38.000 -0.016 0.000 1.409 41 I HN 0.096 nan 8.210 nan 0.000 0.523 42 L N 5.969 127.094 121.223 -0.164 0.000 2.410 42 L HA 0.461 4.801 4.340 0.000 0.000 0.270 42 L C 0.355 177.138 176.870 -0.144 0.000 0.983 42 L CA -0.737 53.941 54.840 -0.269 0.000 0.822 42 L CB 2.356 44.278 42.059 -0.228 0.000 1.285 42 L HN 0.556 nan 8.230 nan 0.000 0.409 43 R N 3.270 123.689 120.500 -0.135 0.000 2.537 43 R HA 0.172 4.512 4.340 0.000 0.000 0.280 43 R C -0.784 175.489 176.300 -0.046 0.000 1.058 43 R CA 0.056 56.123 56.100 -0.056 0.000 1.057 43 R CB 0.600 30.883 30.300 -0.030 0.000 0.973 43 R HN 0.735 nan 8.270 nan 0.000 0.438 44 E N 2.715 122.904 120.200 -0.019 0.000 2.361 44 E HA 0.146 4.496 4.350 0.000 0.000 0.270 44 E C -1.103 175.499 176.600 0.003 0.000 0.911 44 E CA -0.737 55.655 56.400 -0.013 0.000 0.818 44 E CB 1.435 31.123 29.700 -0.020 0.000 1.332 44 E HN 0.468 nan 8.360 nan 0.000 0.402 45 D N 2.338 122.742 120.400 0.007 0.000 2.224 45 D HA -0.119 4.521 4.640 0.000 0.000 0.205 45 D C 2.145 178.452 176.300 0.012 0.000 0.965 45 D CA 2.011 56.020 54.000 0.015 0.000 0.852 45 D CB 0.129 40.938 40.800 0.015 0.000 0.947 45 D HN 0.610 nan 8.370 nan 0.000 0.494 46 K N 0.474 120.878 120.400 0.005 0.000 2.097 46 K HA -0.061 4.259 4.320 0.000 0.000 0.205 46 K C 1.000 177.603 176.600 0.004 0.000 1.050 46 K CA 1.615 57.904 56.287 0.004 0.000 0.938 46 K CB -0.184 32.315 32.500 -0.001 0.000 0.718 46 K HN 0.157 nan 8.250 nan 0.000 0.442 47 D N -0.364 120.038 120.400 0.003 0.000 2.468 47 D HA 0.303 4.943 4.640 0.000 0.000 0.272 47 D C -3.025 173.282 176.300 0.011 0.000 1.221 47 D CA -2.220 51.782 54.000 0.004 0.000 0.860 47 D CB 1.044 41.840 40.800 -0.008 0.000 1.190 47 D HN 0.105 nan 8.370 nan 0.000 0.509 48 P HA 0.104 nan 4.420 nan 0.000 0.269 48 P C -0.433 176.895 177.300 0.047 0.000 1.209 48 P CA -0.297 62.826 63.100 0.038 0.000 0.776 48 P CB 0.532 32.262 31.700 0.049 0.000 0.876 49 Q N 2.306 122.140 119.800 0.057 0.000 2.274 49 Q HA 0.013 4.353 4.340 0.000 0.000 0.280 49 Q C -0.411 175.652 176.000 0.106 0.000 1.047 49 Q CA 0.944 56.793 55.803 0.077 0.000 0.907 49 Q CB 0.101 28.892 28.738 0.088 0.000 1.171 49 Q HN 0.194 nan 8.270 nan 0.000 0.381 50 K N 3.614 124.087 120.400 0.121 0.000 2.144 50 K HA 0.228 4.548 4.320 0.000 0.000 0.270 50 K C -0.019 176.707 176.600 0.211 0.000 1.005 50 K CA -0.563 55.816 56.287 0.154 0.000 0.932 50 K CB 0.968 33.570 32.500 0.169 0.000 1.021 50 K HN 0.716 nan 8.250 nan 0.000 0.462 51 M N 3.989 123.698 119.600 0.182 0.000 2.248 51 M HA 0.039 4.519 4.480 0.000 0.000 0.345 51 M C -0.989 175.474 176.300 0.272 0.000 1.243 51 M CA 0.347 55.754 55.300 0.178 0.000 1.090 51 M CB 0.205 32.875 32.600 0.117 0.000 1.683 51 M HN 0.567 nan 8.290 nan 0.000 0.450 52 Y N 2.794 123.182 120.300 0.146 0.000 2.662 52 Y HA 0.930 5.480 4.550 0.000 0.000 0.335 52 Y C -1.415 174.578 175.900 0.156 0.000 1.066 52 Y CA -1.309 56.866 58.100 0.126 0.000 1.116 52 Y CB 0.853 39.354 38.460 0.069 0.000 1.308 52 Y HN 0.726 nan 8.280 nan 0.000 0.502 53 A N 0.385 123.309 122.820 0.172 0.000 2.413 53 A HA 0.833 5.153 4.320 0.000 0.000 0.307 53 A C -1.244 176.378 177.584 0.062 0.000 1.087 53 A CA -0.801 51.229 52.037 -0.012 0.000 0.750 53 A CB 1.460 20.359 19.000 -0.169 0.000 1.296 53 A HN 0.778 nan 8.150 nan 0.000 0.423 54 T N 1.542 116.087 114.554 -0.015 0.000 2.879 54 T HA 0.536 4.886 4.350 0.000 0.000 0.290 54 T C -0.911 173.750 174.700 -0.066 0.000 0.993 54 T CA -0.018 62.075 62.100 -0.012 0.000 0.975 54 T CB 0.695 69.606 68.868 0.071 0.000 0.981 54 T HN 0.390 nan 8.240 nan 0.000 0.439 55 I N 3.265 123.762 120.570 -0.122 0.000 2.354 55 I HA 0.380 4.550 4.170 0.000 0.000 0.292 55 I C -0.801 175.218 176.117 -0.164 0.000 0.989 55 I CA -0.569 60.677 61.300 -0.091 0.000 1.188 55 I CB 0.755 38.707 38.000 -0.081 0.000 1.342 55 I HN 0.594 nan 8.210 nan 0.000 0.457 56 Y N 4.952 125.178 120.300 -0.123 0.000 2.331 56 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 56 Y C 0.164 176.090 175.900 0.043 0.000 0.992 56 Y CA -0.566 57.455 58.100 -0.132 0.000 1.121 56 Y CB 1.306 39.584 38.460 -0.303 0.000 1.184 56 Y HN 0.391 nan 8.280 nan 0.000 0.469 57 E N 4.147 124.516 120.200 0.282 0.000 2.260 57 E HA 0.288 4.638 4.350 0.000 0.000 0.266 57 E C -1.080 175.730 176.600 0.350 0.000 0.887 57 E CA -0.665 55.902 56.400 0.279 0.000 0.777 57 E CB 2.478 32.249 29.700 0.118 0.000 1.205 57 E HN 0.659 nan 8.360 nan 0.000 0.414 58 L N 2.968 124.373 121.223 0.303 0.000 2.455 58 L HA 0.133 4.473 4.340 0.000 0.000 0.272 58 L C 0.873 177.788 176.870 0.075 0.000 1.174 58 L CA 0.360 55.266 54.840 0.109 0.000 0.869 58 L CB 0.345 42.429 42.059 0.041 0.000 1.130 58 L HN 0.213 nan 8.230 nan 0.000 0.474 59 K N 1.773 122.203 120.400 0.050 0.000 2.179 59 K HA 0.266 4.586 4.320 0.000 0.000 0.238 59 K C 1.333 177.951 176.600 0.030 0.000 1.033 59 K CA 0.213 56.527 56.287 0.044 0.000 0.926 59 K CB 0.398 32.928 32.500 0.049 0.000 1.151 59 K HN 0.589 nan 8.250 nan 0.000 0.492 60 E N 1.241 121.458 120.200 0.028 0.000 2.085 60 E HA -0.220 4.131 4.350 0.000 0.000 0.194 60 E C 1.192 177.806 176.600 0.024 0.000 0.994 60 E CA 2.121 58.535 56.400 0.023 0.000 0.801 60 E CB -0.975 28.738 29.700 0.021 0.000 0.743 60 E HN 0.787 nan 8.360 nan 0.000 0.453 61 D N -0.814 119.604 120.400 0.030 0.000 2.336 61 D HA -0.032 4.608 4.640 0.000 0.000 0.229 61 D C 0.412 176.734 176.300 0.037 0.000 1.061 61 D CA 0.586 54.607 54.000 0.035 0.000 0.875 61 D CB 0.336 41.162 40.800 0.043 0.000 0.904 61 D HN 0.238 nan 8.370 nan 0.000 0.525 62 K N -1.153 119.260 120.400 0.022 0.000 3.446 62 K HA -0.130 4.190 4.320 0.000 0.000 0.312 62 K C -0.313 176.280 176.600 -0.012 0.000 1.329 62 K CA 0.439 56.726 56.287 -0.001 0.000 0.935 62 K CB -2.574 29.939 32.500 0.022 0.000 1.281 62 K HN 0.280 nan 8.250 nan 0.000 0.457 63 S N -0.146 115.572 115.700 0.031 0.000 2.632 63 S HA 0.489 4.959 4.470 0.000 0.000 0.271 63 S C 0.070 174.688 174.600 0.031 0.000 1.260 63 S CA -0.549 57.700 58.200 0.082 0.000 1.010 63 S CB 0.579 63.866 63.200 0.145 0.000 0.965 63 S HN 0.167 nan 8.310 nan 0.000 0.534 64 Y N 1.406 121.815 120.300 0.182 0.000 2.308 64 Y HA 0.253 4.803 4.550 0.000 0.000 0.329 64 Y C 0.661 176.566 175.900 0.008 0.000 1.111 64 Y CA -0.511 57.653 58.100 0.107 0.000 1.179 64 Y CB 0.794 39.314 38.460 0.100 0.000 1.201 64 Y HN 0.538 nan 8.280 nan 0.000 0.483 65 N N 2.249 121.048 118.700 0.164 0.000 2.414 65 N HA 0.321 5.061 4.740 0.000 0.000 0.256 65 N C -1.628 173.803 175.510 -0.132 0.000 1.029 65 N CA -0.183 52.876 53.050 0.015 0.000 0.948 65 N CB 0.803 39.304 38.487 0.023 0.000 1.102 65 N HN 0.284 nan 8.380 nan 0.000 0.496 66 V N 2.868 122.592 119.914 -0.316 0.000 2.357 66 V HA 0.413 4.533 4.120 0.000 0.000 0.284 66 V C -0.113 175.768 176.094 -0.356 0.000 1.018 66 V CA -0.597 61.346 62.300 -0.594 0.000 0.841 66 V CB 1.316 32.445 31.823 -1.157 0.000 0.991 66 V HN 0.596 nan 8.190 nan 0.000 0.437 67 T N 3.501 117.895 114.554 -0.266 0.000 2.791 67 T HA 0.390 4.740 4.350 0.000 0.000 0.288 67 T C -0.002 174.661 174.700 -0.062 0.000 0.999 67 T CA -0.295 61.743 62.100 -0.104 0.000 0.952 67 T CB 1.357 70.208 68.868 -0.028 0.000 0.938 67 T HN 0.561 nan 8.240 nan 0.000 0.444 68 S N 2.028 117.720 115.700 -0.013 0.000 2.489 68 S HA 0.623 5.093 4.470 0.000 0.000 0.291 68 S C -0.453 174.166 174.600 0.033 0.000 1.151 68 S CA -0.657 57.573 58.200 0.050 0.000 1.082 68 S CB 1.531 64.770 63.200 0.065 0.000 1.019 68 S HN 0.583 nan 8.310 nan 0.000 0.492 69 V N 5.725 125.661 119.914 0.036 0.000 2.444 69 V HA 0.659 4.779 4.120 0.000 0.000 0.294 69 V C -1.736 174.338 176.094 -0.034 0.000 1.022 69 V CA -0.576 61.644 62.300 -0.134 0.000 0.850 69 V CB 1.042 32.777 31.823 -0.147 0.000 0.992 69 V HN 0.704 nan 8.190 nan 0.000 0.426 70 L N 6.807 127.958 121.223 -0.121 0.000 2.381 70 L HA 0.544 4.884 4.340 0.000 0.000 0.268 70 L C -0.547 176.340 176.870 0.029 0.000 0.997 70 L CA -0.209 54.620 54.840 -0.020 0.000 0.818 70 L CB 1.873 43.848 42.059 -0.140 0.000 1.310 70 L HN 0.672 nan 8.230 nan 0.000 0.416 71 F N 2.743 122.661 119.950 -0.053 0.000 2.368 71 F HA 0.697 5.224 4.527 0.000 0.000 0.362 71 F C 0.345 176.119 175.800 -0.043 0.000 1.137 71 F CA -0.317 57.655 58.000 -0.046 0.000 1.161 71 F CB -0.010 38.985 39.000 -0.008 0.000 1.265 71 F HN 0.575 nan 8.300 nan 0.000 0.530 72 R N 3.605 123.897 120.500 -0.346 0.000 2.574 72 R HA 0.631 4.971 4.340 0.000 0.000 0.288 72 R C 0.332 176.411 176.300 -0.367 0.000 1.004 72 R CA -0.355 55.526 56.100 -0.364 0.000 0.895 72 R CB 0.620 30.802 30.300 -0.197 0.000 1.191 72 R HN 1.117 nan 8.270 nan 0.000 0.444 73 K N 2.041 122.221 120.400 -0.366 0.000 3.096 73 K HA -0.191 4.129 4.320 0.000 0.000 0.266 73 K C 0.906 177.365 176.600 -0.235 0.000 1.043 73 K CA 1.549 57.690 56.287 -0.244 0.000 0.758 73 K CB -2.509 29.905 32.500 -0.143 0.000 1.260 73 K HN 1.611 nan 8.250 nan 0.000 0.481 74 K N -2.263 117.889 120.400 -0.413 0.000 3.274 74 K HA -0.183 4.137 4.320 0.000 0.000 0.300 74 K C -0.062 176.608 176.600 0.117 0.000 1.230 74 K CA 2.126 58.333 56.287 -0.134 0.000 0.884 74 K CB -1.534 30.972 32.500 0.010 0.000 1.242 74 K HN 0.923 nan 8.250 nan 0.000 0.467 75 K N -0.609 119.797 120.400 0.010 0.000 2.480 75 K HA 0.435 4.755 4.320 0.000 0.000 0.258 75 K C -0.518 176.170 176.600 0.147 0.000 0.990 75 K CA -0.751 55.609 56.287 0.123 0.000 0.857 75 K CB 2.125 34.650 32.500 0.041 0.000 1.384 75 K HN 0.017 nan 8.250 nan 0.000 0.446 76 c N 1.932 120.600 118.600 0.113 0.000 2.303 76 c HA 0.330 4.900 4.570 0.000 0.000 0.341 76 c C -0.528 173.440 174.090 -0.204 0.000 1.244 76 c CA -0.886 55.411 56.329 -0.052 0.000 1.765 76 c CB -0.610 41.842 42.510 -0.096 0.000 2.379 76 c HN 0.565 nan 8.230 nan 0.000 0.530 77 D N 1.757 121.996 120.400 -0.269 0.000 2.193 77 D HA 0.384 5.024 4.640 0.000 0.000 0.244 77 D C -0.802 175.282 176.300 -0.360 0.000 1.064 77 D CA -0.005 53.871 54.000 -0.206 0.000 0.845 77 D CB 0.785 41.511 40.800 -0.123 0.000 1.148 77 D HN 0.493 nan 8.370 nan 0.000 0.464 78 Y N 0.093 120.387 120.300 -0.009 0.000 2.328 78 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 78 Y C 0.482 176.364 175.900 -0.029 0.000 0.966 78 Y CA -0.702 57.388 58.100 -0.017 0.000 1.136 78 Y CB 0.851 39.302 38.460 -0.015 0.000 1.170 78 Y HN 0.480 nan 8.280 nan 0.000 0.470 79 W N 5.421 126.768 121.300 0.078 0.000 2.361 79 W HA 0.789 5.449 4.660 0.000 0.000 0.314 79 W C -1.409 175.123 176.519 0.022 0.000 1.041 79 W CA -1.201 56.164 57.345 0.032 0.000 1.241 79 W CB 0.287 29.739 29.460 -0.014 0.000 1.279 79 W HN 0.610 nan 8.180 nan 0.000 0.436 80 I N 3.654 124.237 120.570 0.022 0.000 2.404 80 I HA 0.680 4.850 4.170 0.000 0.000 0.293 80 I C -0.066 176.058 176.117 0.012 0.000 0.992 80 I CA -1.085 60.211 61.300 -0.007 0.000 1.149 80 I CB 1.764 39.761 38.000 -0.005 0.000 1.315 80 I HN 0.669 nan 8.210 nan 0.000 0.446 81 R N 2.811 123.288 120.500 -0.039 0.000 2.855 81 R HA 0.691 5.031 4.340 0.000 0.000 0.266 81 R C -1.185 175.102 176.300 -0.021 0.000 1.034 81 R CA -0.849 55.260 56.100 0.015 0.000 0.944 81 R CB 2.125 32.422 30.300 -0.004 0.000 1.219 81 R HN 0.397 nan 8.270 nan 0.000 0.474 82 T N 1.296 115.910 114.554 0.101 0.000 2.809 82 T HA 0.458 4.808 4.350 0.000 0.000 0.284 82 T C -0.957 173.984 174.700 0.401 0.000 0.992 82 T CA -0.461 61.736 62.100 0.161 0.000 0.957 82 T CB 0.377 69.335 68.868 0.151 0.000 0.942 82 T HN 0.241 nan 8.240 nan 0.000 0.439 83 F N 2.734 122.770 119.950 0.142 0.000 2.385 83 F HA 0.443 4.970 4.527 0.000 0.000 0.360 83 F C 0.256 176.234 175.800 0.296 0.000 1.122 83 F CA -1.092 57.034 58.000 0.211 0.000 1.090 83 F CB 1.188 40.263 39.000 0.125 0.000 1.150 83 F HN 0.158 nan 8.300 nan 0.000 0.472 84 V N 5.349 125.550 119.914 0.477 0.000 2.439 84 V HA 0.230 4.350 4.120 0.000 0.000 0.282 84 V C -2.142 174.224 176.094 0.454 0.000 1.039 84 V CA -2.360 60.168 62.300 0.380 0.000 0.913 84 V CB 1.272 33.236 31.823 0.235 0.000 0.983 84 V HN 0.508 nan 8.190 nan 0.000 0.460 85 P HA 0.095 nan 4.420 nan 0.000 0.262 85 P C 0.420 177.716 177.300 -0.008 0.000 1.182 85 P CA 0.719 63.901 63.100 0.137 0.000 0.761 85 P CB 0.521 32.284 31.700 0.104 0.000 0.795 86 G N 1.381 110.069 108.800 -0.186 0.000 2.773 86 G HA2 0.218 4.178 3.960 0.000 0.000 0.186 86 G HA3 0.218 4.178 3.960 0.000 0.000 0.186 86 G C 1.182 176.011 174.900 -0.118 0.000 1.411 86 G CA 0.122 45.149 45.100 -0.121 0.000 1.054 86 G HN 0.429 nan 8.290 nan 0.000 0.579 87 S N -1.206 114.430 115.700 -0.106 0.000 2.447 87 S HA 0.036 4.506 4.470 0.000 0.000 0.233 87 S C 0.803 175.349 174.600 -0.091 0.000 1.006 87 S CA 1.403 59.556 58.200 -0.079 0.000 0.957 87 S CB -0.426 62.735 63.200 -0.065 0.000 0.773 87 S HN 0.822 nan 8.310 nan 0.000 0.507 88 Q N -0.838 118.879 119.800 -0.139 0.000 2.575 88 Q HA 0.554 4.894 4.340 0.000 0.000 0.290 88 Q C -3.545 172.342 176.000 -0.188 0.000 0.963 88 Q CA -2.539 53.189 55.803 -0.125 0.000 0.783 88 Q CB 0.524 29.202 28.738 -0.100 0.000 1.467 88 Q HN -0.043 nan 8.270 nan 0.000 0.402 89 P HA 0.154 nan 4.420 nan 0.000 0.267 89 P C 0.487 177.668 177.300 -0.199 0.000 1.209 89 P CA 1.596 64.655 63.100 -0.068 0.000 0.763 89 P CB 0.473 32.232 31.700 0.098 0.000 0.816 90 G N 1.744 110.199 108.800 -0.575 0.000 2.179 90 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 90 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 90 G C -0.041 174.357 174.900 -0.835 0.000 0.990 90 G CA -0.393 44.060 45.100 -1.079 0.000 0.646 90 G HN 0.540 nan 8.290 nan 0.000 0.517 91 E N -0.788 118.870 120.200 -0.903 0.000 2.207 91 E HA 0.752 5.103 4.350 0.000 0.000 0.270 91 E C -0.996 174.984 176.600 -1.033 0.000 0.927 91 E CA -0.754 55.244 56.400 -0.670 0.000 0.799 91 E CB 1.326 30.811 29.700 -0.359 0.000 1.172 91 E HN 0.140 nan 8.360 nan 0.000 0.404 92 F N -0.241 119.656 119.950 -0.088 0.000 2.631 92 F HA 0.348 4.875 4.527 0.000 0.000 0.308 92 F C 0.279 176.063 175.800 -0.027 0.000 1.097 92 F CA -0.814 57.175 58.000 -0.019 0.000 0.952 92 F CB 1.970 40.990 39.000 0.034 0.000 1.307 92 F HN 0.313 nan 8.300 nan 0.000 0.450 93 T N -0.811 113.881 114.554 0.230 0.000 2.927 93 T HA 0.738 5.088 4.350 0.000 0.000 0.286 93 T C -1.256 173.568 174.700 0.206 0.000 1.040 93 T CA -0.860 61.363 62.100 0.204 0.000 1.010 93 T CB 1.833 70.789 68.868 0.146 0.000 1.177 93 T HN 0.528 nan 8.240 nan 0.000 0.546 94 L N 1.619 122.930 121.223 0.147 0.000 2.292 94 L HA 0.653 4.993 4.340 0.000 0.000 0.284 94 L C 0.695 177.599 176.870 0.058 0.000 1.065 94 L CA 0.116 54.937 54.840 -0.031 0.000 0.806 94 L CB 0.464 42.232 42.059 -0.485 0.000 1.175 94 L HN 1.022 nan 8.230 nan 0.000 0.431 95 G N 2.873 111.746 108.800 0.122 0.000 2.467 95 G HA2 0.183 4.143 3.960 0.000 0.000 0.257 95 G HA3 0.183 4.143 3.960 0.000 0.000 0.257 95 G C -0.050 174.950 174.900 0.166 0.000 1.227 95 G CA -0.424 44.761 45.100 0.142 0.000 0.835 95 G HN 0.849 nan 8.290 nan 0.000 0.556 96 N N -0.196 118.591 118.700 0.146 0.000 2.714 96 N HA -0.186 4.554 4.740 0.000 0.000 0.253 96 N C 1.049 176.710 175.510 0.251 0.000 1.024 96 N CA 0.764 53.907 53.050 0.154 0.000 0.726 96 N CB -0.872 37.687 38.487 0.121 0.000 0.908 96 N HN 0.614 nan 8.380 nan 0.000 0.542 97 I N 0.030 120.721 120.570 0.202 0.000 2.567 97 I HA -0.263 3.907 4.170 0.000 0.000 0.257 97 I C 2.303 178.573 176.117 0.255 0.000 1.184 97 I CA 2.056 63.496 61.300 0.232 0.000 1.451 97 I CB 0.017 38.082 38.000 0.109 0.000 1.089 97 I HN 0.483 nan 8.210 nan 0.000 0.441 98 K N 0.339 120.831 120.400 0.154 0.000 2.209 98 K HA -0.162 4.158 4.320 0.000 0.000 0.204 98 K C 1.950 178.587 176.600 0.062 0.000 1.048 98 K CA 1.622 57.968 56.287 0.097 0.000 0.940 98 K CB -1.445 31.091 32.500 0.060 0.000 0.729 98 K HN 0.673 nan 8.250 nan 0.000 0.451 99 S N -0.859 114.851 115.700 0.016 0.000 2.607 99 S HA 0.078 4.548 4.470 0.000 0.000 0.224 99 S C 0.114 174.522 174.600 -0.320 0.000 0.969 99 S CA -0.178 57.920 58.200 -0.170 0.000 0.927 99 S CB -0.592 62.440 63.200 -0.280 0.000 0.772 99 S HN 0.510 nan 8.310 nan 0.000 0.533 100 Y N 2.437 122.736 120.300 -0.002 0.000 2.491 100 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 100 Y C -2.667 173.241 175.900 0.014 0.000 0.969 100 Y CA -2.910 55.189 58.100 -0.001 0.000 1.241 100 Y CB 0.565 39.018 38.460 -0.012 0.000 1.105 100 Y HN 0.103 nan 8.280 nan 0.000 0.503 101 P HA 0.130 nan 4.420 nan 0.000 0.267 101 P C 0.928 178.287 177.300 0.098 0.000 1.209 101 P CA 1.017 64.165 63.100 0.079 0.000 0.763 101 P CB 0.773 32.498 31.700 0.043 0.000 0.816 102 G N 2.109 110.964 108.800 0.090 0.000 2.199 102 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 102 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 102 G C -0.248 174.717 174.900 0.108 0.000 0.982 102 G CA -0.247 44.907 45.100 0.091 0.000 0.632 102 G HN 0.574 nan 8.290 nan 0.000 0.529 103 L N 2.602 123.900 121.223 0.126 0.000 2.261 103 L HA 0.704 5.045 4.340 0.000 0.000 0.289 103 L C 1.540 178.479 176.870 0.116 0.000 1.059 103 L CA 1.004 55.922 54.840 0.130 0.000 0.816 103 L CB 1.296 43.431 42.059 0.126 0.000 1.191 103 L HN 0.351 nan 8.230 nan 0.000 0.431 104 T N -0.606 114.014 114.554 0.110 0.000 2.985 104 T HA 0.306 4.656 4.350 0.000 0.000 0.254 104 T C 0.586 175.344 174.700 0.098 0.000 1.021 104 T CA 0.184 62.340 62.100 0.093 0.000 0.957 104 T CB 0.057 68.969 68.868 0.074 0.000 1.047 104 T HN 0.464 nan 8.240 nan 0.000 0.511 105 S N -0.180 115.594 115.700 0.124 0.000 2.533 105 S HA 0.695 5.165 4.470 0.000 0.000 0.271 105 S C -2.414 172.312 174.600 0.210 0.000 1.143 105 S CA -0.769 57.510 58.200 0.131 0.000 0.891 105 S CB 1.590 64.842 63.200 0.086 0.000 1.105 105 S HN 0.373 nan 8.310 nan 0.000 0.468 106 F N 4.042 123.999 119.950 0.011 0.000 2.722 106 F HA 0.658 5.185 4.527 0.000 0.000 0.336 106 F C -1.949 173.845 175.800 -0.011 0.000 1.216 106 F CA -0.553 57.444 58.000 -0.005 0.000 1.065 106 F CB 1.225 40.197 39.000 -0.047 0.000 1.325 106 F HN 0.578 nan 8.300 nan 0.000 0.524 107 L N 6.810 127.868 121.223 -0.276 0.000 2.386 107 L HA 0.892 5.232 4.340 0.000 0.000 0.271 107 L C -1.730 174.964 176.870 -0.294 0.000 0.993 107 L CA -0.710 54.040 54.840 -0.150 0.000 0.819 107 L CB 2.133 44.161 42.059 -0.050 0.000 1.294 107 L HN 0.347 nan 8.230 nan 0.000 0.414 108 V N 4.721 124.530 119.914 -0.176 0.000 2.604 108 V HA 0.658 4.778 4.120 0.000 0.000 0.305 108 V C -0.519 175.495 176.094 -0.133 0.000 1.043 108 V CA -0.680 61.461 62.300 -0.266 0.000 0.888 108 V CB 1.809 33.474 31.823 -0.264 0.000 0.995 108 V HN 0.777 nan 8.190 nan 0.000 0.429 109 R N 3.011 123.415 120.500 -0.160 0.000 2.502 109 R HA 0.587 4.927 4.340 0.000 0.000 0.298 109 R C -1.559 174.631 176.300 -0.184 0.000 1.018 109 R CA -0.498 55.523 56.100 -0.131 0.000 0.899 109 R CB 1.981 32.256 30.300 -0.042 0.000 1.181 109 R HN 0.567 nan 8.270 nan 0.000 0.444 110 V N 6.054 125.798 119.914 -0.283 0.000 2.403 110 V HA -0.010 4.111 4.120 0.000 0.000 0.265 110 V C 1.357 177.326 176.094 -0.208 0.000 1.034 110 V CA 0.104 62.215 62.300 -0.314 0.000 1.036 110 V CB 1.040 32.528 31.823 -0.559 0.000 1.032 110 V HN 0.706 nan 8.190 nan 0.000 0.478 111 V N 3.906 123.730 119.914 -0.150 0.000 2.346 111 V HA 0.004 4.124 4.120 0.000 0.000 0.244 111 V C 0.932 176.930 176.094 -0.159 0.000 1.037 111 V CA 1.646 63.848 62.300 -0.163 0.000 1.029 111 V CB 0.034 31.723 31.823 -0.223 0.000 0.663 111 V HN 0.990 nan 8.190 nan 0.000 0.454 112 S N -2.009 113.614 115.700 -0.127 0.000 2.543 112 S HA 0.623 5.094 4.470 0.000 0.000 0.274 112 S C -0.775 173.793 174.600 -0.055 0.000 1.149 112 S CA -0.289 57.863 58.200 -0.080 0.000 0.866 112 S CB 2.443 65.600 63.200 -0.072 0.000 1.111 112 S HN 0.228 nan 8.310 nan 0.000 0.457 113 T N 0.797 115.287 114.554 -0.108 0.000 2.977 113 T HA 0.460 4.810 4.350 0.000 0.000 0.345 113 T C -0.933 173.531 174.700 -0.395 0.000 1.562 113 T CA -0.359 61.607 62.100 -0.223 0.000 1.090 113 T CB 1.143 69.877 68.868 -0.223 0.000 1.383 113 T HN 0.885 nan 8.240 nan 0.000 0.484 114 N N 2.233 120.684 118.700 -0.415 0.000 2.203 114 N HA 0.113 4.853 4.740 0.000 0.000 0.207 114 N C 0.641 176.166 175.510 0.024 0.000 1.130 114 N CA 0.086 53.003 53.050 -0.222 0.000 0.861 114 N CB -0.550 37.806 38.487 -0.218 0.000 1.005 114 N HN 0.802 nan 8.380 nan 0.000 0.507 115 Y N -0.415 119.995 120.300 0.184 0.000 3.299 115 Y HA -0.380 4.170 4.550 0.000 0.000 0.448 115 Y C 1.049 176.992 175.900 0.072 0.000 1.224 115 Y CA 1.719 59.975 58.100 0.261 0.000 2.431 115 Y CB -2.025 36.519 38.460 0.139 0.000 0.866 115 Y HN 0.527 nan 8.280 nan 0.000 0.499 116 N N -0.773 118.005 118.700 0.129 0.000 2.184 116 N HA 0.208 4.948 4.740 0.000 0.000 0.206 116 N C 0.914 176.409 175.510 -0.026 0.000 1.151 116 N CA 0.906 53.950 53.050 -0.011 0.000 0.878 116 N CB 0.433 38.929 38.487 0.015 0.000 1.014 116 N HN 0.660 nan 8.380 nan 0.000 0.512 117 Q N -1.259 118.566 119.800 0.041 0.000 2.521 117 Q HA 0.139 4.479 4.340 0.000 0.000 0.215 117 Q C -0.757 175.450 176.000 0.346 0.000 0.750 117 Q CA 0.194 56.077 55.803 0.135 0.000 0.945 117 Q CB 0.789 29.630 28.738 0.172 0.000 1.320 117 Q HN 0.670 nan 8.270 nan 0.000 0.501 118 H N -1.646 117.655 119.070 0.385 0.000 3.008 118 H HA 0.872 5.428 4.556 0.000 0.000 0.354 118 H C -1.475 173.951 175.328 0.163 0.000 1.252 118 H CA -0.896 55.354 56.048 0.337 0.000 1.117 118 H CB 1.831 31.694 29.762 0.168 0.000 1.857 118 H HN 0.113 nan 8.280 nan 0.000 0.547 119 A N 1.655 124.548 122.820 0.121 0.000 2.604 119 A HA 0.603 4.923 4.320 0.000 0.000 0.295 119 A C -1.456 176.108 177.584 -0.033 0.000 1.067 119 A CA -0.915 51.087 52.037 -0.059 0.000 0.683 119 A CB 1.619 20.375 19.000 -0.407 0.000 1.281 119 A HN 0.650 nan 8.150 nan 0.000 0.407 120 M N 1.938 121.516 119.600 -0.036 0.000 2.253 120 M HA 0.528 5.009 4.480 0.000 0.000 0.314 120 M C -1.417 174.841 176.300 -0.070 0.000 1.019 120 M CA -0.672 54.599 55.300 -0.048 0.000 0.932 120 M CB 2.010 34.609 32.600 -0.002 0.000 1.606 120 M HN 0.449 nan 8.290 nan 0.000 0.430 121 V N 3.679 123.539 119.914 -0.091 0.000 2.588 121 V HA 0.460 4.580 4.120 0.000 0.000 0.304 121 V C -1.126 174.896 176.094 -0.120 0.000 1.042 121 V CA -0.761 61.438 62.300 -0.167 0.000 0.877 121 V CB 2.065 33.747 31.823 -0.236 0.000 0.996 121 V HN 0.721 nan 8.190 nan 0.000 0.425 122 F N 5.431 125.204 119.950 -0.294 0.000 2.408 122 F HA 0.780 5.307 4.527 0.000 0.000 0.344 122 F C -1.005 174.537 175.800 -0.431 0.000 1.112 122 F CA -0.560 57.351 58.000 -0.148 0.000 1.096 122 F CB 0.808 39.807 39.000 -0.002 0.000 1.129 122 F HN 0.362 nan 8.300 nan 0.000 0.486 123 F N 5.143 124.673 119.950 -0.699 0.000 2.495 123 F HA 0.523 5.050 4.527 0.000 0.000 0.327 123 F C -0.402 174.843 175.800 -0.925 0.000 1.103 123 F CA -0.894 56.703 58.000 -0.672 0.000 0.949 123 F CB 2.020 40.780 39.000 -0.400 0.000 1.142 123 F HN 0.346 nan 8.300 nan 0.000 0.457 124 K N 3.541 123.621 120.400 -0.533 0.000 2.482 124 K HA 0.575 4.895 4.320 0.000 0.000 0.251 124 K C -1.592 174.839 176.600 -0.282 0.000 0.936 124 K CA -0.812 55.295 56.287 -0.301 0.000 0.791 124 K CB 1.984 34.432 32.500 -0.086 0.000 1.213 124 K HN 0.787 nan 8.250 nan 0.000 0.428 125 K N 0.759 121.105 120.400 -0.090 0.000 2.508 125 K HA 0.478 4.798 4.320 0.000 0.000 0.260 125 K C -1.527 175.154 176.600 0.136 0.000 0.949 125 K CA -1.019 55.280 56.287 0.021 0.000 0.834 125 K CB 2.103 34.668 32.500 0.108 0.000 1.365 125 K HN 0.171 nan 8.250 nan 0.000 0.437 126 V N 1.586 121.584 119.914 0.140 0.000 2.334 126 V HA 0.411 4.531 4.120 0.000 0.000 0.281 126 V C -0.858 175.337 176.094 0.168 0.000 1.016 126 V CA -0.523 61.855 62.300 0.130 0.000 0.832 126 V CB 1.065 32.934 31.823 0.078 0.000 0.999 126 V HN 0.826 nan 8.190 nan 0.000 0.439 127 S N 4.455 120.290 115.700 0.225 0.000 2.561 127 S HA 0.448 4.918 4.470 0.000 0.000 0.303 127 S C 0.036 174.754 174.600 0.197 0.000 1.110 127 S CA -0.461 57.870 58.200 0.218 0.000 1.034 127 S CB 1.147 64.496 63.200 0.247 0.000 1.010 127 S HN 0.763 nan 8.310 nan 0.000 0.482 128 Q N 3.175 123.054 119.800 0.132 0.000 2.475 128 Q HA -0.222 4.119 4.340 0.000 0.000 0.280 128 Q C 0.023 176.065 176.000 0.070 0.000 1.234 128 Q CA 0.983 56.845 55.803 0.098 0.000 0.873 128 Q CB -2.196 26.607 28.738 0.108 0.000 1.256 128 Q HN 0.972 nan 8.270 nan 0.000 0.475 129 N N -1.631 117.105 118.700 0.060 0.000 2.863 129 N HA -0.197 4.543 4.740 0.000 0.000 0.245 129 N C -0.377 175.128 175.510 -0.008 0.000 1.001 129 N CA 1.642 54.709 53.050 0.028 0.000 0.901 129 N CB -0.669 37.830 38.487 0.020 0.000 1.124 129 N HN 0.537 nan 8.380 nan 0.000 0.582 130 R N 1.272 121.759 120.500 -0.022 0.000 2.346 130 R HA 0.332 4.672 4.340 0.000 0.000 0.311 130 R C 0.161 176.309 176.300 -0.253 0.000 0.983 130 R CA -0.472 55.520 56.100 -0.181 0.000 0.880 130 R CB 1.593 31.718 30.300 -0.291 0.000 1.100 130 R HN 0.155 nan 8.270 nan 0.000 0.453 131 E N 3.292 123.338 120.200 -0.257 0.000 2.089 131 E HA 0.120 4.470 4.350 0.000 0.000 0.284 131 E C -1.139 175.331 176.600 -0.216 0.000 1.023 131 E CA -0.311 56.003 56.400 -0.143 0.000 0.819 131 E CB 0.496 30.164 29.700 -0.053 0.000 1.076 131 E HN 0.388 nan 8.360 nan 0.000 0.396 132 Y N 3.861 124.200 120.300 0.065 0.000 2.387 132 Y HA 0.422 4.972 4.550 0.000 0.000 0.330 132 Y C -0.106 175.854 175.900 0.100 0.000 1.133 132 Y CA -0.857 57.276 58.100 0.055 0.000 1.152 132 Y CB 1.003 39.458 38.460 -0.008 0.000 1.215 132 Y HN 0.420 nan 8.280 nan 0.000 0.466 133 F N 0.244 120.224 119.950 0.051 0.000 2.613 133 F HA 0.836 5.363 4.527 0.000 0.000 0.314 133 F C -1.436 174.311 175.800 -0.089 0.000 1.075 133 F CA -1.522 56.405 58.000 -0.122 0.000 0.945 133 F CB 2.037 40.975 39.000 -0.103 0.000 1.310 133 F HN 0.387 nan 8.300 nan 0.000 0.467 134 K N 2.575 122.865 120.400 -0.184 0.000 2.542 134 K HA 0.714 5.034 4.320 0.000 0.000 0.259 134 K C -2.473 174.189 176.600 0.104 0.000 0.932 134 K CA -0.694 55.528 56.287 -0.110 0.000 0.820 134 K CB 2.310 34.766 32.500 -0.074 0.000 1.345 134 K HN 0.766 nan 8.250 nan 0.000 0.432 135 I N 2.247 122.942 120.570 0.209 0.000 2.436 135 I HA 0.295 4.465 4.170 0.000 0.000 0.289 135 I C -0.274 176.074 176.117 0.386 0.000 1.010 135 I CA -0.485 61.049 61.300 0.390 0.000 1.098 135 I CB 2.050 40.356 38.000 0.510 0.000 1.266 135 I HN 0.685 nan 8.210 nan 0.000 0.434 136 T N 3.659 118.345 114.554 0.219 0.000 2.823 136 T HA 0.694 5.044 4.350 0.000 0.000 0.279 136 T C -0.654 173.810 174.700 -0.394 0.000 0.998 136 T CA -0.742 61.283 62.100 -0.126 0.000 0.994 136 T CB 1.454 70.146 68.868 -0.293 0.000 0.960 136 T HN 0.398 nan 8.240 nan 0.000 0.448 137 L N 4.453 125.250 121.223 -0.710 0.000 2.259 137 L HA 0.479 4.819 4.340 0.000 0.000 0.288 137 L C -1.456 175.253 176.870 -0.267 0.000 1.051 137 L CA -0.732 53.729 54.840 -0.631 0.000 0.824 137 L CB -0.466 40.965 42.059 -1.048 0.000 1.206 137 L HN 0.656 nan 8.230 nan 0.000 0.429 138 Y N 3.179 123.408 120.300 -0.118 0.000 2.310 138 Y HA 0.694 5.244 4.550 0.000 0.000 0.326 138 Y C 0.913 176.942 175.900 0.215 0.000 1.151 138 Y CA -0.866 57.225 58.100 -0.015 0.000 1.195 138 Y CB 1.814 40.054 38.460 -0.367 0.000 1.210 138 Y HN 0.668 nan 8.280 nan 0.000 0.483 139 G N 2.728 111.872 108.800 0.574 0.000 2.617 139 G HA2 0.363 4.323 3.960 0.000 0.000 0.306 139 G HA3 0.363 4.323 3.960 0.000 0.000 0.306 139 G C 0.237 175.436 174.900 0.498 0.000 1.360 139 G CA -0.757 44.649 45.100 0.511 0.000 0.983 139 G HN 0.468 nan 8.290 nan 0.000 0.496 140 R N 0.043 120.705 120.500 0.270 0.000 2.148 140 R HA 0.003 4.343 4.340 0.000 0.000 0.223 140 R C 1.553 177.984 176.300 0.217 0.000 1.088 140 R CA 1.204 57.297 56.100 -0.013 0.000 0.985 140 R CB -0.392 29.779 30.300 -0.215 0.000 0.880 140 R HN 0.694 nan 8.270 nan 0.000 0.451 141 T N -2.511 112.158 114.554 0.192 0.000 2.948 141 T HA 0.342 4.692 4.350 0.000 0.000 0.285 141 T C 0.852 175.507 174.700 -0.074 0.000 1.019 141 T CA -0.852 61.284 62.100 0.060 0.000 1.013 141 T CB 2.120 70.991 68.868 0.004 0.000 1.117 141 T HN -0.120 nan 8.240 nan 0.000 0.533 142 K N -0.027 120.139 120.400 -0.390 0.000 2.365 142 K HA 0.085 4.405 4.320 0.000 0.000 0.199 142 K C 0.465 176.991 176.600 -0.123 0.000 1.045 142 K CA 0.721 56.774 56.287 -0.390 0.000 0.962 142 K CB 0.169 32.379 32.500 -0.484 0.000 0.759 142 K HN 0.548 nan 8.250 nan 0.000 0.469 143 E N 0.849 121.006 120.200 -0.072 0.000 2.195 143 E HA 0.399 4.750 4.350 0.000 0.000 0.271 143 E C -0.570 176.043 176.600 0.021 0.000 0.923 143 E CA -0.459 55.928 56.400 -0.022 0.000 0.790 143 E CB 2.213 31.893 29.700 -0.033 0.000 1.155 143 E HN 0.008 nan 8.360 nan 0.000 0.402 144 L N 0.549 121.791 121.223 0.031 0.000 2.327 144 L HA 0.393 4.733 4.340 0.000 0.000 0.258 144 L C 0.492 177.372 176.870 0.015 0.000 1.024 144 L CA -1.057 53.811 54.840 0.047 0.000 0.825 144 L CB 2.126 44.231 42.059 0.077 0.000 1.386 144 L HN 0.574 nan 8.230 nan 0.000 0.417 145 T N -2.490 112.072 114.554 0.014 0.000 2.903 145 T HA 0.042 4.392 4.350 0.000 0.000 0.314 145 T C 1.063 175.754 174.700 -0.014 0.000 1.078 145 T CA -0.409 61.690 62.100 -0.002 0.000 1.114 145 T CB 1.011 69.879 68.868 -0.000 0.000 0.987 145 T HN 0.560 nan 8.240 nan 0.000 0.548 146 S N 0.352 116.037 115.700 -0.024 0.000 2.382 146 S HA -0.129 4.341 4.470 0.000 0.000 0.228 146 S C 1.898 176.494 174.600 -0.006 0.000 1.027 146 S CA 1.351 59.531 58.200 -0.033 0.000 0.991 146 S CB -0.481 62.698 63.200 -0.035 0.000 0.823 146 S HN 0.923 nan 8.310 nan 0.000 0.469 147 E N 1.075 121.274 120.200 -0.001 0.000 2.038 147 E HA -0.151 4.199 4.350 0.000 0.000 0.195 147 E C 1.954 178.563 176.600 0.016 0.000 1.000 147 E CA 1.067 57.471 56.400 0.008 0.000 0.803 147 E CB -0.188 29.511 29.700 -0.002 0.000 0.750 147 E HN 0.426 nan 8.360 nan 0.000 0.448 148 L N 0.486 121.703 121.223 -0.010 0.000 2.046 148 L HA -0.182 4.158 4.340 0.000 0.000 0.208 148 L C 2.638 179.570 176.870 0.103 0.000 1.077 148 L CA 1.316 56.142 54.840 -0.024 0.000 0.747 148 L CB -0.297 41.693 42.059 -0.116 0.000 0.896 148 L HN 0.089 nan 8.230 nan 0.000 0.432 149 K N -0.473 120.004 120.400 0.128 0.000 2.097 149 K HA -0.144 4.176 4.320 0.000 0.000 0.205 149 K C 2.045 178.849 176.600 0.339 0.000 1.050 149 K CA 0.919 57.375 56.287 0.282 0.000 0.938 149 K CB -0.020 32.517 32.500 0.061 0.000 0.718 149 K HN 0.220 nan 8.250 nan 0.000 0.442 150 E N 0.918 121.222 120.200 0.173 0.000 2.106 150 E HA -0.163 4.187 4.350 0.000 0.000 0.192 150 E C 1.724 178.422 176.600 0.164 0.000 0.984 150 E CA 0.890 57.381 56.400 0.151 0.000 0.806 150 E CB -0.321 29.425 29.700 0.077 0.000 0.750 150 E HN 0.228 nan 8.360 nan 0.000 0.458 151 N N 0.585 119.377 118.700 0.153 0.000 2.166 151 N HA -0.167 4.573 4.740 0.000 0.000 0.186 151 N C 1.602 177.255 175.510 0.237 0.000 1.019 151 N CA 0.829 53.967 53.050 0.147 0.000 0.856 151 N CB -0.386 38.153 38.487 0.086 0.000 0.993 151 N HN 0.164 nan 8.380 nan 0.000 0.426 152 F N 0.437 120.478 119.950 0.151 0.000 2.146 152 F HA 0.044 4.571 4.527 0.000 0.000 0.298 152 F C 1.980 177.906 175.800 0.210 0.000 1.096 152 F CA 0.931 59.050 58.000 0.198 0.000 1.275 152 F CB -0.094 39.013 39.000 0.178 0.000 1.008 152 F HN 0.019 nan 8.300 nan 0.000 0.480 153 I N 1.193 121.813 120.570 0.083 0.000 2.179 153 I HA -0.319 3.851 4.170 0.000 0.000 0.242 153 I C 2.630 178.714 176.117 -0.055 0.000 1.088 153 I CA 1.893 63.170 61.300 -0.038 0.000 1.357 153 I CB -0.502 37.592 38.000 0.156 0.000 1.051 153 I HN 0.204 nan 8.210 nan 0.000 0.409 154 R N 0.461 120.985 120.500 0.040 0.000 2.153 154 R HA -0.153 4.187 4.340 0.000 0.000 0.218 154 R C 2.334 178.668 176.300 0.057 0.000 1.072 154 R CA 1.149 57.273 56.100 0.041 0.000 0.990 154 R CB -0.879 29.460 30.300 0.065 0.000 0.889 154 R HN 0.218 nan 8.270 nan 0.000 0.452 155 F N 2.159 122.076 119.950 -0.056 0.000 2.186 155 F HA -0.013 4.514 4.527 0.000 0.000 0.299 155 F C 1.869 177.620 175.800 -0.081 0.000 1.090 155 F CA 1.384 59.354 58.000 -0.049 0.000 1.307 155 F CB -0.199 38.799 39.000 -0.003 0.000 1.019 155 F HN -0.016 nan 8.300 nan 0.000 0.489 156 S N 0.388 115.909 115.700 -0.298 0.000 2.368 156 S HA -0.183 4.287 4.470 0.000 0.000 0.225 156 S C 1.931 176.392 174.600 -0.231 0.000 1.030 156 S CA 1.397 59.378 58.200 -0.366 0.000 0.999 156 S CB -0.312 62.593 63.200 -0.492 0.000 0.844 156 S HN 0.378 nan 8.310 nan 0.000 0.459 157 K N 1.468 121.770 120.400 -0.163 0.000 2.097 157 K HA -0.068 4.252 4.320 0.000 0.000 0.206 157 K C 2.502 179.038 176.600 -0.107 0.000 1.049 157 K CA 1.463 57.692 56.287 -0.097 0.000 0.933 157 K CB -0.280 32.188 32.500 -0.053 0.000 0.717 157 K HN 0.477 nan 8.250 nan 0.000 0.442 158 S N 0.896 116.513 115.700 -0.139 0.000 2.447 158 S HA -0.068 4.402 4.470 0.000 0.000 0.233 158 S C 1.642 176.120 174.600 -0.202 0.000 1.006 158 S CA 0.778 58.895 58.200 -0.139 0.000 0.957 158 S CB -0.271 62.870 63.200 -0.098 0.000 0.773 158 S HN 0.224 nan 8.310 nan 0.000 0.507 159 L N 0.758 121.820 121.223 -0.269 0.000 2.611 159 L HA 0.381 4.721 4.340 0.000 0.000 0.229 159 L C 1.703 178.507 176.870 -0.109 0.000 1.137 159 L CA 0.308 55.001 54.840 -0.246 0.000 0.901 159 L CB -0.341 41.555 42.059 -0.270 0.000 1.098 159 L HN 0.601 nan 8.230 nan 0.000 0.456 160 G N 0.331 109.088 108.800 -0.072 0.000 2.163 160 G HA2 -0.223 3.738 3.960 0.000 0.000 0.213 160 G HA3 -0.223 3.738 3.960 0.000 0.000 0.213 160 G C 0.026 174.924 174.900 -0.004 0.000 0.991 160 G CA -0.514 44.567 45.100 -0.031 0.000 0.653 160 G HN 0.178 nan 8.290 nan 0.000 0.518 161 L N 2.539 123.759 121.223 -0.004 0.000 2.276 161 L HA 0.474 4.814 4.340 0.000 0.000 0.286 161 L C -1.411 175.444 176.870 -0.024 0.000 1.061 161 L CA -2.103 52.717 54.840 -0.034 0.000 0.807 161 L CB 1.308 43.339 42.059 -0.045 0.000 1.177 161 L HN -0.007 nan 8.230 nan 0.000 0.429 162 P HA 0.135 nan 4.420 nan 0.000 0.278 162 P C 0.022 177.364 177.300 0.070 0.000 1.266 162 P CA -0.486 62.641 63.100 0.044 0.000 0.807 162 P CB 1.052 32.796 31.700 0.073 0.000 1.094 163 E N 0.716 120.949 120.200 0.055 0.000 2.204 163 E HA -0.166 4.184 4.350 0.000 0.000 0.195 163 E C 1.450 178.083 176.600 0.056 0.000 0.990 163 E CA 1.042 57.475 56.400 0.056 0.000 0.821 163 E CB -0.259 29.479 29.700 0.062 0.000 0.750 163 E HN 0.554 nan 8.360 nan 0.000 0.477 164 N N 0.519 119.251 118.700 0.054 0.000 2.573 164 N HA -0.169 4.571 4.740 0.000 0.000 0.187 164 N C 0.873 176.314 175.510 -0.115 0.000 1.107 164 N CA 0.857 53.900 53.050 -0.011 0.000 0.918 164 N CB -0.239 38.236 38.487 -0.020 0.000 0.966 164 N HN 0.323 nan 8.380 nan 0.000 0.448 165 H N -0.132 118.920 119.070 -0.029 0.000 2.505 165 H HA 0.385 4.941 4.556 0.000 0.000 0.286 165 H C -0.184 175.097 175.328 -0.079 0.000 1.072 165 H CA -0.176 55.837 56.048 -0.057 0.000 1.141 165 H CB 0.823 30.540 29.762 -0.075 0.000 1.550 165 H HN 0.172 nan 8.280 nan 0.000 0.547 166 I N 2.065 122.639 120.570 0.007 0.000 2.439 166 I HA 0.173 4.344 4.170 0.000 0.000 0.283 166 I C -0.198 175.885 176.117 -0.058 0.000 1.023 166 I CA -0.954 60.312 61.300 -0.056 0.000 1.100 166 I CB 2.093 40.042 38.000 -0.085 0.000 1.238 166 I HN -0.185 nan 8.210 nan 0.000 0.445 167 V N 2.514 122.362 119.914 -0.110 0.000 2.864 167 V HA 0.637 4.757 4.120 0.000 0.000 0.314 167 V C -1.175 174.761 176.094 -0.263 0.000 1.073 167 V CA -0.686 61.572 62.300 -0.069 0.000 0.956 167 V CB 2.203 34.028 31.823 0.004 0.000 1.023 167 V HN 0.463 nan 8.190 nan 0.000 0.435 168 F N 2.554 122.568 119.950 0.107 0.000 2.434 168 F HA 0.623 5.150 4.527 0.000 0.000 0.367 168 F C -2.219 173.618 175.800 0.062 0.000 1.093 168 F CA -2.044 56.006 58.000 0.084 0.000 1.085 168 F CB 1.428 40.475 39.000 0.079 0.000 1.322 168 F HN 0.373 nan 8.300 nan 0.000 0.452 169 P HA -0.023 nan 4.420 nan 0.000 0.265 169 P C -0.398 176.981 177.300 0.132 0.000 1.187 169 P CA -0.028 63.155 63.100 0.138 0.000 0.766 169 P CB 0.577 32.349 31.700 0.120 0.000 0.820 170 V N 6.363 126.345 119.914 0.113 0.000 2.508 170 V HA 0.124 4.244 4.120 0.000 0.000 0.281 170 V C -1.861 174.276 176.094 0.070 0.000 1.041 170 V CA -1.457 60.895 62.300 0.085 0.000 1.016 170 V CB 0.298 32.167 31.823 0.076 0.000 0.984 170 V HN 0.560 nan 8.190 nan 0.000 0.478 171 P HA 0.171 nan 4.420 nan 0.000 0.264 171 P C -0.352 176.954 177.300 0.011 0.000 1.183 171 P CA 0.445 63.544 63.100 -0.001 0.000 0.763 171 P CB 0.301 31.973 31.700 -0.046 0.000 0.807 172 I N -0.905 119.673 120.570 0.013 0.000 3.145 172 I HA 0.522 4.692 4.170 0.000 0.000 0.313 172 I C -0.057 176.039 176.117 -0.035 0.000 1.122 172 I CA -0.825 60.476 61.300 0.001 0.000 0.987 172 I CB 2.419 40.445 38.000 0.042 0.000 1.236 172 I HN -0.005 nan 8.210 nan 0.000 0.453 173 D N 0.606 120.958 120.400 -0.079 0.000 2.380 173 D HA 0.062 4.702 4.640 0.000 0.000 0.212 173 D C 0.149 176.369 176.300 -0.133 0.000 1.021 173 D CA 0.702 54.652 54.000 -0.084 0.000 0.884 173 D CB 0.278 41.030 40.800 -0.080 0.000 1.001 173 D HN 0.553 nan 8.370 nan 0.000 0.506 174 Q N -0.261 119.368 119.800 -0.285 0.000 2.330 174 Q HA 0.136 4.476 4.340 0.000 0.000 0.279 174 Q C 0.988 176.835 176.000 -0.256 0.000 1.024 174 Q CA 0.152 55.684 55.803 -0.452 0.000 0.900 174 Q CB 0.796 28.794 28.738 -1.233 0.000 1.221 174 Q HN 0.174 nan 8.270 nan 0.000 0.396 175 c N 0.101 118.616 118.600 -0.143 0.000 5.885 175 c HA -0.298 4.272 4.570 0.000 0.000 0.328 175 c C 1.645 175.746 174.090 0.018 0.000 2.429 175 c CA 1.048 57.356 56.329 -0.035 0.000 2.193 175 c CB -2.318 40.180 42.510 -0.020 0.000 3.232 175 c HN 1.004 nan 8.230 nan 0.000 0.264 176 I N -0.904 119.695 120.570 0.048 0.000 3.684 176 I HA 0.193 4.363 4.170 0.000 0.000 0.304 176 I C 1.098 177.307 176.117 0.153 0.000 1.278 176 I CA 1.379 62.749 61.300 0.116 0.000 1.272 176 I CB -0.447 37.694 38.000 0.235 0.000 1.029 176 I HN 0.235 nan 8.210 nan 0.000 0.458 177 D N 2.297 122.761 120.400 0.106 0.000 2.339 177 D HA 0.181 4.822 4.640 0.000 0.000 0.217 177 D C 1.374 177.704 176.300 0.050 0.000 1.050 177 D CA 0.292 54.353 54.000 0.101 0.000 0.856 177 D CB 0.412 41.244 40.800 0.054 0.000 0.922 177 D HN 0.479 nan 8.370 nan 0.000 0.518 178 G N 0.000 108.822 108.800 0.037 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 45.115 45.100 0.026 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925