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_C DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYAIATF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.715 174.700 0.025 0.000 1.109 4 T CA 0.000 62.120 62.100 0.032 0.000 1.349 4 T CB 0.000 68.883 68.868 0.025 0.000 0.612 5 S N 1.702 117.423 115.700 0.034 0.000 2.593 5 S HA 0.550 5.019 4.470 -0.000 0.000 0.269 5 S C -0.313 174.300 174.600 0.022 0.000 1.334 5 S CA -0.533 57.684 58.200 0.029 0.000 1.015 5 S CB 0.417 63.640 63.200 0.038 0.000 0.912 5 S HN 0.269 nan 8.310 nan 0.000 0.541 6 D N 0.490 120.899 120.400 0.016 0.000 2.368 6 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 6 D C -0.303 175.999 176.300 0.004 0.000 1.169 6 D CA 0.156 54.158 54.000 0.003 0.000 0.906 6 D CB 0.249 41.051 40.800 0.003 0.000 1.187 6 D HN 0.453 nan 8.370 nan 0.000 0.435 7 L N 1.258 122.471 121.223 -0.018 0.000 2.381 7 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 7 L C -0.080 176.778 176.870 -0.020 0.000 0.997 7 L CA -1.026 53.799 54.840 -0.025 0.000 0.818 7 L CB 1.840 43.856 42.059 -0.071 0.000 1.310 7 L HN 0.202 nan 8.230 nan 0.000 0.416 8 I N 3.655 124.208 120.570 -0.029 0.000 2.598 8 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 8 I C -1.893 174.295 176.117 0.118 0.000 1.140 8 I CA -1.259 60.044 61.300 0.006 0.000 1.420 8 I CB 0.352 38.320 38.000 -0.054 0.000 1.387 8 I HN 0.272 nan 8.210 nan 0.000 0.553 9 P HA 0.040 nan 4.420 nan 0.000 0.267 9 P C -0.567 176.714 177.300 -0.032 0.000 1.200 9 P CA -0.284 62.824 63.100 0.013 0.000 0.772 9 P CB 0.518 32.193 31.700 -0.042 0.000 0.855 10 A N 5.069 127.824 122.820 -0.109 0.000 2.511 10 A HA 0.319 4.638 4.320 -0.000 0.000 0.242 10 A C -1.769 175.553 177.584 -0.436 0.000 1.069 10 A CA -0.786 50.986 52.037 -0.442 0.000 0.763 10 A CB -1.190 17.707 19.000 -0.172 0.000 1.001 10 A HN 0.436 nan 8.150 nan 0.000 0.498 11 P HA 0.249 nan 4.420 nan 0.000 0.272 11 P C -2.645 174.483 177.300 -0.287 0.000 1.223 11 P CA -1.174 61.688 63.100 -0.396 0.000 0.784 11 P CB -0.311 31.120 31.700 -0.448 0.000 0.923 12 P HA 0.048 nan 4.420 nan 0.000 0.268 12 P C 0.971 178.140 177.300 -0.219 0.000 1.204 12 P CA -0.241 62.752 63.100 -0.178 0.000 0.768 12 P CB 0.506 32.124 31.700 -0.136 0.000 0.842 13 L N 3.016 124.118 121.223 -0.202 0.000 2.187 13 L HA -0.176 4.163 4.340 -0.000 0.000 0.213 13 L C 2.653 179.400 176.870 -0.204 0.000 1.100 13 L CA 2.019 56.712 54.840 -0.244 0.000 0.765 13 L CB -1.725 40.227 42.059 -0.179 0.000 0.904 13 L HN 0.504 nan 8.230 nan 0.000 0.437 14 S N -0.624 114.986 115.700 -0.150 0.000 2.423 14 S HA -0.262 4.208 4.470 -0.000 0.000 0.238 14 S C 1.885 176.417 174.600 -0.113 0.000 1.028 14 S CA 1.462 59.593 58.200 -0.115 0.000 1.000 14 S CB -0.216 62.929 63.200 -0.092 0.000 0.797 14 S HN 0.522 nan 8.310 nan 0.000 0.487 15 K N 0.228 120.540 120.400 -0.146 0.000 2.404 15 K HA 0.221 4.541 4.320 -0.000 0.000 0.194 15 K C -0.580 175.962 176.600 -0.097 0.000 1.023 15 K CA 0.033 56.247 56.287 -0.122 0.000 1.094 15 K CB 0.723 33.127 32.500 -0.160 0.000 0.841 15 K HN 0.238 nan 8.250 nan 0.000 0.523 16 V N 3.672 123.483 119.914 -0.172 0.000 2.275 16 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 16 V C -2.399 173.625 176.094 -0.117 0.000 1.028 16 V CA -2.119 60.084 62.300 -0.162 0.000 0.810 16 V CB 0.676 32.137 31.823 -0.604 0.000 1.043 16 V HN 0.015 nan 8.190 nan 0.000 0.453 17 P HA 0.222 nan 4.420 nan 0.000 0.269 17 P C -0.739 176.491 177.300 -0.117 0.000 1.215 17 P CA -0.329 62.719 63.100 -0.087 0.000 0.780 17 P CB 0.723 32.365 31.700 -0.096 0.000 0.898 18 L N 1.909 123.070 121.223 -0.103 0.000 2.333 18 L HA 0.400 4.740 4.340 -0.000 0.000 0.280 18 L C -0.273 176.553 176.870 -0.073 0.000 1.004 18 L CA -0.947 53.827 54.840 -0.110 0.000 0.820 18 L CB 1.488 43.480 42.059 -0.112 0.000 1.247 18 L HN 0.180 nan 8.230 nan 0.000 0.416 19 Q N 3.190 122.950 119.800 -0.067 0.000 2.262 19 Q HA -0.010 4.330 4.340 -0.000 0.000 0.298 19 Q C -0.383 175.656 176.000 0.065 0.000 1.083 19 Q CA 0.915 56.723 55.803 0.009 0.000 0.962 19 Q CB 0.296 29.071 28.738 0.062 0.000 1.104 19 Q HN 0.718 nan 8.270 nan 0.000 0.376 20 Q N 3.977 123.814 119.800 0.062 0.000 2.337 20 Q HA -0.009 4.331 4.340 -0.000 0.000 0.270 20 Q C -0.388 175.687 176.000 0.124 0.000 1.002 20 Q CA 0.289 56.135 55.803 0.071 0.000 0.888 20 Q CB 0.411 29.179 28.738 0.050 0.000 1.222 20 Q HN 0.861 nan 8.270 nan 0.000 0.400 21 N N 3.028 121.795 118.700 0.111 0.000 2.688 21 N HA -0.266 4.474 4.740 -0.000 0.000 0.258 21 N C -1.444 174.173 175.510 0.177 0.000 1.016 21 N CA 0.523 53.642 53.050 0.115 0.000 0.747 21 N CB -1.223 37.308 38.487 0.074 0.000 0.895 21 N HN 0.577 nan 8.380 nan 0.000 0.543 22 F N 1.032 121.028 119.950 0.077 0.000 2.578 22 F HA 0.159 4.686 4.527 -0.000 0.000 0.376 22 F C 0.784 176.667 175.800 0.137 0.000 1.085 22 F CA 0.128 58.214 58.000 0.144 0.000 1.260 22 F CB 0.521 39.561 39.000 0.066 0.000 1.095 22 F HN 0.271 nan 8.300 nan 0.000 0.573 23 Q N 5.573 124.991 119.800 -0.637 0.000 2.425 23 Q HA 0.115 4.455 4.340 -0.000 0.000 0.254 23 Q C 0.471 176.059 176.000 -0.688 0.000 1.032 23 Q CA -0.646 54.821 55.803 -0.560 0.000 0.798 23 Q CB 1.073 29.477 28.738 -0.556 0.000 1.210 23 Q HN 0.745 nan 8.270 nan 0.000 0.491 24 D N 1.454 121.637 120.400 -0.362 0.000 2.149 24 D HA -0.271 4.369 4.640 -0.000 0.000 0.198 24 D C 1.116 177.540 176.300 0.208 0.000 0.990 24 D CA 1.238 55.293 54.000 0.092 0.000 0.839 24 D CB 0.025 41.004 40.800 0.299 0.000 0.948 24 D HN 0.351 nan 8.370 nan 0.000 0.460 25 N N -0.053 118.679 118.700 0.053 0.000 2.244 25 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 25 N C 1.590 177.130 175.510 0.049 0.000 1.016 25 N CA 0.749 53.840 53.050 0.068 0.000 0.866 25 N CB 0.040 38.529 38.487 0.003 0.000 0.980 25 N HN 0.252 nan 8.380 nan 0.000 0.430 26 Q N -0.957 118.805 119.800 -0.064 0.000 2.311 26 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 26 Q C 1.400 177.537 176.000 0.228 0.000 0.954 26 Q CA 0.367 56.115 55.803 -0.092 0.000 0.885 26 Q CB -0.165 28.250 28.738 -0.539 0.000 0.963 26 Q HN 0.418 nan 8.270 nan 0.000 0.471 27 F N 1.320 121.407 119.950 0.230 0.000 2.710 27 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 27 F C 1.118 177.119 175.800 0.334 0.000 1.137 27 F CA -0.031 58.243 58.000 0.457 0.000 1.444 27 F CB 0.479 39.760 39.000 0.468 0.000 1.111 27 F HN -0.007 nan 8.300 nan 0.000 0.580 28 Q N 0.646 120.612 119.800 0.276 0.000 2.469 28 Q HA 0.347 4.687 4.340 -0.000 0.000 0.279 28 Q C 0.570 176.513 176.000 -0.095 0.000 1.097 28 Q CA 1.124 57.023 55.803 0.159 0.000 0.951 28 Q CB 0.323 29.171 28.738 0.183 0.000 1.297 28 Q HN 0.525 nan 8.270 nan 0.000 0.465 29 G N 1.137 109.881 108.800 -0.094 0.000 2.466 29 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.316 29 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.316 29 G C -1.301 173.403 174.900 -0.327 0.000 1.270 29 G CA -0.515 44.447 45.100 -0.231 0.000 0.982 29 G HN 0.577 nan 8.290 nan 0.000 0.506 30 K N -0.525 119.620 120.400 -0.425 0.000 2.249 30 K HA 0.517 4.836 4.320 -0.000 0.000 0.280 30 K C -1.031 175.143 176.600 -0.711 0.000 1.033 30 K CA -0.522 55.489 56.287 -0.460 0.000 0.946 30 K CB 0.563 32.803 32.500 -0.433 0.000 1.005 30 K HN 0.449 nan 8.250 nan 0.000 0.469 31 W N 3.448 124.447 121.300 -0.502 0.000 2.739 31 W HA 0.301 4.960 4.660 -0.000 0.000 0.331 31 W C -1.014 175.222 176.519 -0.471 0.000 1.049 31 W CA -0.738 56.287 57.345 -0.532 0.000 1.234 31 W CB 1.059 29.964 29.460 -0.925 0.000 1.404 31 W HN 0.440 nan 8.180 nan 0.000 0.477 32 Y N 1.754 122.139 120.300 0.143 0.000 2.308 32 Y HA 0.380 4.930 4.550 -0.000 0.000 0.329 32 Y C 0.454 176.436 175.900 0.136 0.000 1.111 32 Y CA -0.967 57.182 58.100 0.081 0.000 1.179 32 Y CB 0.874 39.364 38.460 0.050 0.000 1.201 32 Y HN -0.003 nan 8.280 nan 0.000 0.483 33 V N 5.295 125.275 119.914 0.110 0.000 2.313 33 V HA 0.010 4.130 4.120 -0.000 0.000 0.252 33 V C 0.833 176.904 176.094 -0.039 0.000 1.112 33 V CA -0.107 62.163 62.300 -0.051 0.000 0.984 33 V CB -0.002 31.473 31.823 -0.580 0.000 1.157 33 V HN 0.853 nan 8.190 nan 0.000 0.493 34 V N 2.213 122.145 119.914 0.031 0.000 3.354 34 V HA 0.520 4.640 4.120 -0.000 0.000 0.258 34 V C 0.829 176.951 176.094 0.046 0.000 1.159 34 V CA 1.093 63.432 62.300 0.064 0.000 1.125 34 V CB 0.102 31.991 31.823 0.110 0.000 0.774 34 V HN 0.701 nan 8.190 nan 0.000 0.464 35 G N 0.230 108.901 108.800 -0.216 0.000 2.682 35 G HA2 0.650 4.610 3.960 -0.000 0.000 0.300 35 G HA3 0.650 4.610 3.960 -0.000 0.000 0.300 35 G C -2.116 172.512 174.900 -0.454 0.000 1.391 35 G CA -0.602 44.175 45.100 -0.537 0.000 0.990 35 G HN 0.352 nan 8.290 nan 0.000 0.501 36 L N 1.339 122.462 121.223 -0.166 0.000 2.505 36 L HA 0.871 5.211 4.340 -0.000 0.000 0.266 36 L C -0.387 176.579 176.870 0.160 0.000 0.954 36 L CA -0.407 54.473 54.840 0.065 0.000 0.852 36 L CB 1.837 43.913 42.059 0.029 0.000 1.282 36 L HN 1.056 nan 8.230 nan 0.000 0.403 37 A N 2.820 125.778 122.820 0.229 0.000 2.475 37 A HA 1.050 5.370 4.320 -0.000 0.000 0.301 37 A C -0.411 177.147 177.584 -0.044 0.000 1.059 37 A CA 0.034 52.095 52.037 0.039 0.000 0.710 37 A CB 1.819 20.747 19.000 -0.119 0.000 1.288 37 A HN 1.333 nan 8.150 nan 0.000 0.408 38 G N 0.167 108.885 108.800 -0.138 0.000 2.338 38 G HA2 0.392 4.352 3.960 -0.000 0.000 0.295 38 G HA3 0.392 4.352 3.960 -0.000 0.000 0.295 38 G C -0.105 174.588 174.900 -0.345 0.000 1.461 38 G CA 0.078 44.939 45.100 -0.398 0.000 0.817 38 G HN 1.131 nan 8.290 nan 0.000 0.556 39 N N -0.759 117.547 118.700 -0.657 0.000 2.494 39 N HA 0.169 4.909 4.740 -0.000 0.000 0.182 39 N C 1.341 176.863 175.510 0.021 0.000 1.076 39 N CA 1.300 54.125 53.050 -0.375 0.000 0.908 39 N CB 0.334 38.607 38.487 -0.357 0.000 0.967 39 N HN 0.914 nan 8.380 nan 0.000 0.449 40 A N 0.042 122.894 122.820 0.053 0.000 2.503 40 A HA 0.371 4.691 4.320 -0.000 0.000 0.263 40 A C 0.027 177.622 177.584 0.019 0.000 1.258 40 A CA -0.438 51.659 52.037 0.100 0.000 0.936 40 A CB 0.229 19.276 19.000 0.079 0.000 1.070 40 A HN 0.119 nan 8.150 nan 0.000 0.522 41 I N 1.425 122.016 120.570 0.035 0.000 2.336 41 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 41 I C -0.707 175.315 176.117 -0.160 0.000 0.991 41 I CA -0.512 60.766 61.300 -0.037 0.000 1.227 41 I CB 1.277 39.261 38.000 -0.026 0.000 1.366 41 I HN 0.018 nan 8.210 nan 0.000 0.466 42 L N 6.515 127.625 121.223 -0.188 0.000 2.410 42 L HA 0.442 4.782 4.340 -0.000 0.000 0.270 42 L C 0.035 176.815 176.870 -0.149 0.000 0.983 42 L CA -0.710 53.961 54.840 -0.283 0.000 0.822 42 L CB 2.090 44.005 42.059 -0.239 0.000 1.285 42 L HN 0.668 nan 8.230 nan 0.000 0.409 43 R N 2.500 122.919 120.500 -0.134 0.000 2.449 43 R HA 0.103 4.443 4.340 -0.000 0.000 0.296 43 R C -0.768 175.507 176.300 -0.042 0.000 1.047 43 R CA 0.076 56.144 56.100 -0.054 0.000 1.018 43 R CB 0.490 30.777 30.300 -0.022 0.000 0.962 43 R HN 0.527 nan 8.270 nan 0.000 0.428 44 E N 2.804 122.993 120.200 -0.018 0.000 2.331 44 E HA 0.116 4.466 4.350 -0.000 0.000 0.243 44 E C -0.687 175.916 176.600 0.004 0.000 0.925 44 E CA -0.363 56.029 56.400 -0.013 0.000 0.760 44 E CB 1.173 30.862 29.700 -0.018 0.000 1.254 44 E HN 0.527 nan 8.360 nan 0.000 0.419 45 D N 2.712 123.116 120.400 0.007 0.000 2.269 45 D HA -0.110 4.529 4.640 -0.000 0.000 0.208 45 D C 0.879 177.186 176.300 0.012 0.000 0.963 45 D CA 0.844 54.852 54.000 0.015 0.000 0.864 45 D CB 0.412 41.221 40.800 0.015 0.000 0.936 45 D HN 0.289 nan 8.370 nan 0.000 0.505 46 K N 0.280 120.683 120.400 0.005 0.000 2.062 46 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 46 K C 0.574 177.178 176.600 0.006 0.000 1.051 46 K CA 0.862 57.151 56.287 0.004 0.000 0.941 46 K CB 0.222 32.721 32.500 -0.002 0.000 0.719 46 K HN -0.069 nan 8.250 nan 0.000 0.440 47 D N 0.316 120.719 120.400 0.005 0.000 2.363 47 D HA 0.220 4.859 4.640 -0.000 0.000 0.258 47 D C -2.812 173.497 176.300 0.014 0.000 1.259 47 D CA -2.417 51.587 54.000 0.007 0.000 0.921 47 D CB 0.704 41.501 40.800 -0.004 0.000 1.201 47 D HN -0.179 nan 8.370 nan 0.000 0.524 48 P HA 0.123 nan 4.420 nan 0.000 0.268 48 P C -0.475 176.855 177.300 0.050 0.000 1.204 48 P CA -0.283 62.842 63.100 0.041 0.000 0.768 48 P CB 0.552 32.282 31.700 0.050 0.000 0.842 49 Q N 2.841 122.674 119.800 0.055 0.000 2.286 49 Q HA -0.002 4.338 4.340 -0.000 0.000 0.290 49 Q C -0.403 175.659 176.000 0.104 0.000 1.049 49 Q CA 0.930 56.776 55.803 0.072 0.000 0.923 49 Q CB 0.206 28.991 28.738 0.078 0.000 1.183 49 Q HN 0.226 nan 8.270 nan 0.000 0.383 50 K N 3.709 124.184 120.400 0.124 0.000 2.118 50 K HA 0.242 4.562 4.320 -0.000 0.000 0.267 50 K C -0.091 176.633 176.600 0.206 0.000 0.991 50 K CA -0.629 55.751 56.287 0.154 0.000 0.916 50 K CB 1.036 33.645 32.500 0.181 0.000 1.041 50 K HN 0.706 nan 8.250 nan 0.000 0.455 51 M N 3.857 123.556 119.600 0.166 0.000 2.248 51 M HA 0.046 4.526 4.480 -0.000 0.000 0.345 51 M C -1.002 175.447 176.300 0.247 0.000 1.243 51 M CA 0.268 55.658 55.300 0.150 0.000 1.090 51 M CB 0.185 32.836 32.600 0.085 0.000 1.683 51 M HN 0.566 nan 8.290 nan 0.000 0.450 52 Y N 2.915 123.300 120.300 0.141 0.000 2.662 52 Y HA 0.928 5.478 4.550 -0.000 0.000 0.335 52 Y C -1.238 174.764 175.900 0.171 0.000 1.066 52 Y CA -1.359 56.818 58.100 0.128 0.000 1.116 52 Y CB 0.782 39.282 38.460 0.067 0.000 1.308 52 Y HN 0.698 nan 8.280 nan 0.000 0.502 53 A N 0.320 123.275 122.820 0.225 0.000 2.380 53 A HA 0.839 5.159 4.320 -0.000 0.000 0.315 53 A C -1.166 176.475 177.584 0.094 0.000 1.101 53 A CA -0.793 51.262 52.037 0.031 0.000 0.771 53 A CB 1.344 20.269 19.000 -0.126 0.000 1.287 53 A HN 0.774 nan 8.150 nan 0.000 0.436 54 T N 1.615 116.165 114.554 -0.006 0.000 2.879 54 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 54 T C -0.701 173.948 174.700 -0.086 0.000 0.993 54 T CA 0.022 62.114 62.100 -0.014 0.000 0.975 54 T CB 0.670 69.597 68.868 0.099 0.000 0.981 54 T HN 0.446 nan 8.240 nan 0.000 0.439 55 I N 3.177 123.650 120.570 -0.162 0.000 2.362 55 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 55 I C -1.050 174.936 176.117 -0.219 0.000 0.994 55 I CA -0.955 60.269 61.300 -0.127 0.000 1.158 55 I CB 1.269 39.204 38.000 -0.108 0.000 1.315 55 I HN 0.613 nan 8.210 nan 0.000 0.451 56 Y N 4.485 124.684 120.300 -0.168 0.000 2.331 56 Y HA 0.415 4.965 4.550 -0.000 0.000 0.338 56 Y C 0.021 175.918 175.900 -0.005 0.000 0.976 56 Y CA -0.589 57.386 58.100 -0.208 0.000 1.137 56 Y CB 1.326 39.499 38.460 -0.478 0.000 1.172 56 Y HN 0.489 nan 8.280 nan 0.000 0.478 57 E N 3.733 124.076 120.200 0.239 0.000 2.165 57 E HA 0.330 4.680 4.350 -0.000 0.000 0.266 57 E C -1.114 175.725 176.600 0.398 0.000 0.889 57 E CA -0.683 55.867 56.400 0.251 0.000 0.756 57 E CB 1.803 31.569 29.700 0.110 0.000 1.131 57 E HN 0.519 nan 8.360 nan 0.000 0.411 58 L N 3.937 125.366 121.223 0.343 0.000 2.313 58 L HA 0.237 4.576 4.340 -0.000 0.000 0.282 58 L C -0.116 176.813 176.870 0.097 0.000 1.092 58 L CA -0.001 54.948 54.840 0.182 0.000 0.831 58 L CB 0.401 42.543 42.059 0.138 0.000 1.159 58 L HN 0.390 nan 8.230 nan 0.000 0.442 59 K N 1.567 122.003 120.400 0.059 0.000 2.098 59 K HA 0.015 4.335 4.320 -0.000 0.000 0.257 59 K C 0.958 177.579 176.600 0.035 0.000 0.999 59 K CA -0.235 56.083 56.287 0.052 0.000 0.924 59 K CB 1.574 34.109 32.500 0.058 0.000 1.028 59 K HN 0.514 nan 8.250 nan 0.000 0.466 60 E N 1.490 121.710 120.200 0.034 0.000 2.219 60 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 60 E C 0.934 177.551 176.600 0.028 0.000 0.998 60 E CA 2.160 58.577 56.400 0.028 0.000 0.818 60 E CB -0.377 29.338 29.700 0.025 0.000 0.741 60 E HN 0.753 nan 8.360 nan 0.000 0.477 61 D N -1.137 119.283 120.400 0.034 0.000 2.328 61 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 61 D C 0.694 177.020 176.300 0.043 0.000 1.066 61 D CA 0.441 54.464 54.000 0.039 0.000 0.861 61 D CB 0.100 40.928 40.800 0.045 0.000 0.912 61 D HN 0.156 nan 8.370 nan 0.000 0.521 62 K N -0.750 119.668 120.400 0.030 0.000 3.548 62 K HA -0.127 4.193 4.320 -0.000 0.000 0.296 62 K C 0.175 176.783 176.600 0.014 0.000 1.324 62 K CA 1.009 57.306 56.287 0.017 0.000 0.976 62 K CB -2.695 29.829 32.500 0.040 0.000 1.294 62 K HN 0.540 nan 8.250 nan 0.000 0.464 63 S N -0.476 115.257 115.700 0.054 0.000 2.669 63 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 63 S C 0.130 174.755 174.600 0.042 0.000 1.225 63 S CA -0.716 57.556 58.200 0.119 0.000 0.991 63 S CB 1.047 64.354 63.200 0.179 0.000 0.987 63 S HN 0.166 nan 8.310 nan 0.000 0.552 64 Y N 0.460 120.890 120.300 0.216 0.000 2.342 64 Y HA 0.380 4.929 4.550 -0.000 0.000 0.334 64 Y C 0.574 176.480 175.900 0.010 0.000 1.067 64 Y CA -0.955 57.216 58.100 0.119 0.000 1.128 64 Y CB 1.215 39.740 38.460 0.108 0.000 1.200 64 Y HN 0.594 nan 8.280 nan 0.000 0.464 65 N N 2.564 121.361 118.700 0.160 0.000 2.430 65 N HA 0.225 4.965 4.740 -0.000 0.000 0.265 65 N C -1.212 174.222 175.510 -0.127 0.000 1.100 65 N CA -0.013 53.045 53.050 0.013 0.000 0.961 65 N CB 1.437 39.936 38.487 0.019 0.000 1.075 65 N HN 0.273 nan 8.380 nan 0.000 0.478 66 V N 2.469 122.200 119.914 -0.306 0.000 2.409 66 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 66 V C 0.086 175.976 176.094 -0.340 0.000 1.020 66 V CA -0.553 61.414 62.300 -0.555 0.000 0.848 66 V CB 1.717 32.885 31.823 -1.092 0.000 0.990 66 V HN 0.527 nan 8.190 nan 0.000 0.430 67 T N 3.290 117.685 114.554 -0.265 0.000 2.791 67 T HA 0.381 4.731 4.350 -0.000 0.000 0.288 67 T C -0.060 174.594 174.700 -0.077 0.000 0.999 67 T CA -0.345 61.689 62.100 -0.110 0.000 0.952 67 T CB 1.323 70.174 68.868 -0.028 0.000 0.938 67 T HN 0.555 nan 8.240 nan 0.000 0.444 68 S N 2.167 117.849 115.700 -0.029 0.000 2.480 68 S HA 0.572 5.041 4.470 -0.000 0.000 0.286 68 S C -0.325 174.290 174.600 0.025 0.000 1.180 68 S CA -0.676 57.544 58.200 0.032 0.000 1.075 68 S CB 1.403 64.620 63.200 0.028 0.000 0.996 68 S HN 0.614 nan 8.310 nan 0.000 0.487 69 V N 6.336 126.274 119.914 0.040 0.000 2.444 69 V HA 0.685 4.805 4.120 -0.000 0.000 0.294 69 V C -1.586 174.493 176.094 -0.025 0.000 1.022 69 V CA -0.548 61.688 62.300 -0.106 0.000 0.850 69 V CB 0.775 32.561 31.823 -0.062 0.000 0.992 69 V HN 0.718 nan 8.190 nan 0.000 0.426 70 L N 6.363 127.511 121.223 -0.124 0.000 2.333 70 L HA 0.601 4.941 4.340 -0.000 0.000 0.263 70 L C -0.663 176.221 176.870 0.024 0.000 1.014 70 L CA -0.393 54.440 54.840 -0.011 0.000 0.820 70 L CB 1.899 43.880 42.059 -0.131 0.000 1.352 70 L HN 0.668 nan 8.230 nan 0.000 0.421 71 F N 2.540 122.458 119.950 -0.054 0.000 2.303 71 F HA 0.547 5.074 4.527 -0.000 0.000 0.368 71 F C -0.003 175.769 175.800 -0.047 0.000 1.105 71 F CA -0.261 57.708 58.000 -0.051 0.000 1.153 71 F CB 0.169 39.160 39.000 -0.014 0.000 1.362 71 F HN 0.384 nan 8.300 nan 0.000 0.511 72 R N 5.983 126.236 120.500 -0.412 0.000 2.476 72 R HA 0.289 4.629 4.340 -0.000 0.000 0.305 72 R C -0.507 175.542 176.300 -0.418 0.000 0.965 72 R CA -0.640 55.232 56.100 -0.381 0.000 0.867 72 R CB 1.186 31.357 30.300 -0.215 0.000 1.176 72 R HN 0.745 nan 8.270 nan 0.000 0.447 73 K N 3.981 124.134 120.400 -0.411 0.000 3.257 73 K HA -0.234 4.086 4.320 -0.000 0.000 0.270 73 K C -0.463 175.957 176.600 -0.300 0.000 0.984 73 K CA 1.204 57.318 56.287 -0.289 0.000 0.739 73 K CB -0.817 31.580 32.500 -0.171 0.000 1.351 73 K HN 0.876 nan 8.250 nan 0.000 0.463 74 K N -2.041 118.061 120.400 -0.497 0.000 3.349 74 K HA -0.267 4.052 4.320 -0.000 0.000 0.310 74 K C -0.283 176.310 176.600 -0.013 0.000 1.267 74 K CA 1.712 57.866 56.287 -0.221 0.000 0.920 74 K CB -0.676 31.809 32.500 -0.024 0.000 1.240 74 K HN 0.457 nan 8.250 nan 0.000 0.453 75 K N -0.238 120.074 120.400 -0.147 0.000 2.400 75 K HA 0.436 4.756 4.320 -0.000 0.000 0.246 75 K C -0.582 176.063 176.600 0.075 0.000 0.995 75 K CA -0.896 55.411 56.287 0.032 0.000 0.840 75 K CB 2.169 34.660 32.500 -0.014 0.000 1.293 75 K HN -0.001 nan 8.250 nan 0.000 0.445 76 c N 1.407 120.065 118.600 0.098 0.000 2.394 76 c HA 0.255 4.825 4.570 -0.000 0.000 0.362 76 c C -0.010 173.936 174.090 -0.240 0.000 1.268 76 c CA -0.437 55.862 56.329 -0.049 0.000 1.828 76 c CB -0.568 41.927 42.510 -0.025 0.000 2.442 76 c HN 0.685 nan 8.230 nan 0.000 0.549 77 D N 0.778 120.958 120.400 -0.365 0.000 2.217 77 D HA 0.506 5.146 4.640 -0.000 0.000 0.243 77 D C -1.256 174.744 176.300 -0.501 0.000 1.054 77 D CA -0.143 53.678 54.000 -0.298 0.000 0.838 77 D CB 0.741 41.430 40.800 -0.185 0.000 1.162 77 D HN 0.526 nan 8.370 nan 0.000 0.472 78 Y N 1.296 121.586 120.300 -0.016 0.000 2.326 78 Y HA 0.578 5.128 4.550 -0.000 0.000 0.331 78 Y C -0.018 175.861 175.900 -0.036 0.000 0.962 78 Y CA -1.129 56.958 58.100 -0.023 0.000 1.167 78 Y CB 1.895 40.344 38.460 -0.018 0.000 1.148 78 Y HN 0.343 nan 8.280 nan 0.000 0.463 79 A N 4.343 127.204 122.820 0.067 0.000 2.288 79 A HA 0.771 5.091 4.320 -0.000 0.000 0.320 79 A C -1.092 176.501 177.584 0.015 0.000 1.217 79 A CA -0.538 51.513 52.037 0.023 0.000 0.840 79 A CB 0.358 19.339 19.000 -0.031 0.000 1.179 79 A HN 0.657 nan 8.150 nan 0.000 0.504 80 I N 1.580 122.162 120.570 0.020 0.000 2.493 80 I HA 0.767 4.937 4.170 -0.000 0.000 0.298 80 I C 0.303 176.429 176.117 0.016 0.000 0.998 80 I CA 0.252 61.549 61.300 -0.005 0.000 1.137 80 I CB 1.960 39.961 38.000 0.001 0.000 1.310 80 I HN 0.904 nan 8.210 nan 0.000 0.445 81 A N 3.132 125.928 122.820 -0.039 0.000 2.601 81 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 81 A C -1.207 176.360 177.584 -0.029 0.000 1.075 81 A CA -0.594 51.453 52.037 0.017 0.000 0.671 81 A CB 1.301 20.305 19.000 0.007 0.000 1.277 81 A HN 0.479 nan 8.150 nan 0.000 0.417 82 T N 1.356 115.980 114.554 0.117 0.000 2.779 82 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 82 T C -0.856 174.105 174.700 0.435 0.000 0.987 82 T CA 0.108 62.313 62.100 0.176 0.000 0.966 82 T CB 0.183 69.153 68.868 0.169 0.000 0.933 82 T HN 0.353 nan 8.240 nan 0.000 0.442 83 F N 2.657 122.716 119.950 0.182 0.000 2.334 83 F HA 0.391 4.918 4.527 -0.000 0.000 0.367 83 F C 0.255 176.278 175.800 0.372 0.000 1.115 83 F CA -1.100 57.060 58.000 0.265 0.000 1.116 83 F CB 1.066 40.176 39.000 0.182 0.000 1.230 83 F HN 0.175 nan 8.300 nan 0.000 0.484 84 V N 5.513 125.727 119.914 0.499 0.000 2.465 84 V HA 0.191 4.311 4.120 -0.000 0.000 0.279 84 V C -2.079 174.242 176.094 0.378 0.000 1.045 84 V CA -2.195 60.326 62.300 0.369 0.000 0.938 84 V CB 1.132 33.091 31.823 0.226 0.000 0.986 84 V HN 0.490 nan 8.190 nan 0.000 0.467 85 P HA 0.104 nan 4.420 nan 0.000 0.262 85 P C 0.420 177.666 177.300 -0.090 0.000 1.182 85 P CA 0.629 63.713 63.100 -0.027 0.000 0.761 85 P CB 0.488 32.187 31.700 -0.002 0.000 0.795 86 G N 1.492 110.149 108.800 -0.239 0.000 2.574 86 G HA2 0.137 4.097 3.960 -0.000 0.000 0.248 86 G HA3 0.137 4.097 3.960 -0.000 0.000 0.248 86 G C 1.125 175.945 174.900 -0.134 0.000 1.422 86 G CA -0.334 44.679 45.100 -0.145 0.000 1.051 86 G HN 0.343 nan 8.290 nan 0.000 0.560 87 S N -0.529 115.108 115.700 -0.106 0.000 2.400 87 S HA -0.034 4.436 4.470 -0.000 0.000 0.232 87 S C 0.946 175.487 174.600 -0.097 0.000 1.025 87 S CA 1.262 59.413 58.200 -0.083 0.000 0.993 87 S CB -0.157 63.003 63.200 -0.067 0.000 0.808 87 S HN 0.503 nan 8.310 nan 0.000 0.478 88 Q N 0.003 119.718 119.800 -0.141 0.000 2.397 88 Q HA 0.383 4.723 4.340 -0.000 0.000 0.275 88 Q C -3.024 172.853 176.000 -0.205 0.000 1.090 88 Q CA -2.545 53.177 55.803 -0.136 0.000 0.809 88 Q CB 1.854 30.521 28.738 -0.119 0.000 1.362 88 Q HN -0.011 nan 8.270 nan 0.000 0.431 89 P HA -0.006 nan 4.420 nan 0.000 0.263 89 P C 0.499 177.649 177.300 -0.249 0.000 1.195 89 P CA 1.118 64.153 63.100 -0.107 0.000 0.762 89 P CB 0.382 32.129 31.700 0.077 0.000 0.799 90 G N 2.012 110.392 108.800 -0.701 0.000 2.213 90 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 90 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 90 G C -0.047 174.360 174.900 -0.823 0.000 0.992 90 G CA -0.383 43.995 45.100 -1.204 0.000 0.632 90 G HN 0.537 nan 8.290 nan 0.000 0.511 91 E N -0.651 119.083 120.200 -0.776 0.000 2.222 91 E HA 0.732 5.082 4.350 -0.000 0.000 0.272 91 E C -1.014 175.055 176.600 -0.885 0.000 0.982 91 E CA -0.648 55.414 56.400 -0.564 0.000 0.842 91 E CB 1.255 30.759 29.700 -0.327 0.000 1.144 91 E HN 0.167 nan 8.360 nan 0.000 0.397 92 F N -0.060 119.814 119.950 -0.127 0.000 2.601 92 F HA 0.294 4.821 4.527 -0.000 0.000 0.309 92 F C 0.161 175.910 175.800 -0.084 0.000 1.089 92 F CA -0.823 57.138 58.000 -0.065 0.000 0.940 92 F CB 2.121 41.104 39.000 -0.028 0.000 1.273 92 F HN 0.293 nan 8.300 nan 0.000 0.450 93 T N -0.206 114.449 114.554 0.169 0.000 2.950 93 T HA 0.690 5.040 4.350 -0.000 0.000 0.288 93 T C -1.053 173.749 174.700 0.170 0.000 1.035 93 T CA -0.842 61.343 62.100 0.141 0.000 1.028 93 T CB 1.885 70.820 68.868 0.112 0.000 1.109 93 T HN 0.474 nan 8.240 nan 0.000 0.514 94 L N 2.159 123.470 121.223 0.145 0.000 2.290 94 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 94 L C 0.772 177.723 176.870 0.135 0.000 1.078 94 L CA 0.218 55.104 54.840 0.078 0.000 0.815 94 L CB 0.207 42.128 42.059 -0.229 0.000 1.162 94 L HN 1.012 nan 8.230 nan 0.000 0.435 95 G N 2.877 111.794 108.800 0.196 0.000 2.467 95 G HA2 0.166 4.126 3.960 -0.000 0.000 0.257 95 G HA3 0.166 4.126 3.960 -0.000 0.000 0.257 95 G C 0.245 175.271 174.900 0.210 0.000 1.227 95 G CA -0.232 44.980 45.100 0.186 0.000 0.835 95 G HN 0.943 nan 8.290 nan 0.000 0.556 96 N N -0.014 118.788 118.700 0.169 0.000 2.705 96 N HA -0.203 4.536 4.740 -0.000 0.000 0.255 96 N C 1.070 176.735 175.510 0.259 0.000 1.008 96 N CA 0.709 53.856 53.050 0.162 0.000 0.742 96 N CB -1.010 37.544 38.487 0.112 0.000 0.906 96 N HN 0.560 nan 8.380 nan 0.000 0.541 97 I N -0.159 120.556 120.570 0.241 0.000 2.567 97 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 97 I C 1.850 178.148 176.117 0.302 0.000 1.184 97 I CA 1.018 62.497 61.300 0.299 0.000 1.451 97 I CB 0.012 38.106 38.000 0.156 0.000 1.089 97 I HN 0.311 nan 8.210 nan 0.000 0.441 98 K N 0.326 120.830 120.400 0.173 0.000 2.217 98 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 98 K C 1.968 178.602 176.600 0.057 0.000 1.051 98 K CA 1.434 57.786 56.287 0.107 0.000 0.952 98 K CB -0.081 32.458 32.500 0.066 0.000 0.736 98 K HN 0.447 nan 8.250 nan 0.000 0.453 99 S N 0.020 115.710 115.700 -0.016 0.000 2.595 99 S HA -0.096 4.373 4.470 -0.000 0.000 0.235 99 S C 0.258 174.658 174.600 -0.332 0.000 0.974 99 S CA 0.301 58.380 58.200 -0.201 0.000 0.942 99 S CB -0.418 62.592 63.200 -0.318 0.000 0.766 99 S HN 0.152 nan 8.310 nan 0.000 0.536 100 Y N 2.379 122.688 120.300 0.015 0.000 2.478 100 Y HA 0.494 5.044 4.550 -0.000 0.000 0.329 100 Y C -2.704 173.213 175.900 0.027 0.000 0.967 100 Y CA -2.954 55.155 58.100 0.016 0.000 1.255 100 Y CB 0.506 38.974 38.460 0.013 0.000 1.103 100 Y HN 0.077 nan 8.280 nan 0.000 0.497 101 P HA 0.124 nan 4.420 nan 0.000 0.267 101 P C 0.942 178.305 177.300 0.105 0.000 1.205 101 P CA 0.909 64.063 63.100 0.089 0.000 0.765 101 P CB 0.890 32.621 31.700 0.052 0.000 0.828 102 G N 1.953 110.809 108.800 0.094 0.000 2.179 102 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 102 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 102 G C -0.194 174.772 174.900 0.111 0.000 0.977 102 G CA -0.239 44.917 45.100 0.092 0.000 0.641 102 G HN 0.548 nan 8.290 nan 0.000 0.533 103 L N 2.391 123.693 121.223 0.133 0.000 2.255 103 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 103 L C 1.620 178.564 176.870 0.124 0.000 1.046 103 L CA 0.890 55.813 54.840 0.139 0.000 0.816 103 L CB 1.315 43.462 42.059 0.147 0.000 1.197 103 L HN 0.288 nan 8.230 nan 0.000 0.427 104 T N -0.894 113.726 114.554 0.110 0.000 3.023 104 T HA 0.279 4.629 4.350 -0.000 0.000 0.253 104 T C 0.558 175.314 174.700 0.093 0.000 1.038 104 T CA 0.173 62.328 62.100 0.092 0.000 0.962 104 T CB 0.089 68.999 68.868 0.071 0.000 1.018 104 T HN 0.447 nan 8.240 nan 0.000 0.521 105 S N -0.208 115.560 115.700 0.113 0.000 2.548 105 S HA 0.596 5.066 4.470 -0.000 0.000 0.278 105 S C -2.467 172.235 174.600 0.170 0.000 1.150 105 S CA -0.762 57.506 58.200 0.113 0.000 0.907 105 S CB 1.642 64.885 63.200 0.072 0.000 1.108 105 S HN 0.371 nan 8.310 nan 0.000 0.459 106 Y N 3.609 123.918 120.300 0.015 0.000 2.358 106 Y HA 0.677 5.227 4.550 -0.000 0.000 0.324 106 Y C -1.820 174.075 175.900 -0.008 0.000 1.123 106 Y CA -0.685 57.416 58.100 0.001 0.000 1.067 106 Y CB 1.389 39.824 38.460 -0.042 0.000 1.230 106 Y HN 0.775 nan 8.280 nan 0.000 0.429 107 L N 6.478 127.574 121.223 -0.211 0.000 2.408 107 L HA 0.895 5.234 4.340 -0.000 0.000 0.268 107 L C -1.829 174.922 176.870 -0.198 0.000 0.986 107 L CA -0.778 54.002 54.840 -0.099 0.000 0.820 107 L CB 2.087 44.130 42.059 -0.027 0.000 1.303 107 L HN 0.375 nan 8.230 nan 0.000 0.411 108 V N 4.807 124.636 119.914 -0.142 0.000 2.604 108 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 108 V C -0.522 175.490 176.094 -0.136 0.000 1.043 108 V CA -0.681 61.463 62.300 -0.261 0.000 0.888 108 V CB 1.804 33.435 31.823 -0.321 0.000 0.995 108 V HN 0.803 nan 8.190 nan 0.000 0.429 109 R N 3.074 123.479 120.500 -0.157 0.000 2.502 109 R HA 0.604 4.944 4.340 -0.000 0.000 0.298 109 R C -1.717 174.475 176.300 -0.180 0.000 1.018 109 R CA -0.484 55.537 56.100 -0.133 0.000 0.899 109 R CB 2.036 32.304 30.300 -0.053 0.000 1.181 109 R HN 0.552 nan 8.270 nan 0.000 0.444 110 V N 5.839 125.582 119.914 -0.286 0.000 2.439 110 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 110 V C 1.335 177.305 176.094 -0.206 0.000 1.040 110 V CA -0.063 62.054 62.300 -0.306 0.000 1.002 110 V CB 1.140 32.646 31.823 -0.528 0.000 1.000 110 V HN 0.702 nan 8.190 nan 0.000 0.477 111 V N 3.817 123.638 119.914 -0.155 0.000 2.302 111 V HA 0.028 4.148 4.120 -0.000 0.000 0.243 111 V C 0.935 176.929 176.094 -0.167 0.000 1.036 111 V CA 1.666 63.861 62.300 -0.175 0.000 1.020 111 V CB 0.176 31.842 31.823 -0.261 0.000 0.657 111 V HN 0.990 nan 8.190 nan 0.000 0.453 112 S N -1.864 113.750 115.700 -0.144 0.000 2.547 112 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 112 S C -0.786 173.762 174.600 -0.087 0.000 1.150 112 S CA -0.202 57.940 58.200 -0.097 0.000 0.850 112 S CB 2.430 65.584 63.200 -0.078 0.000 1.118 112 S HN 0.297 nan 8.310 nan 0.000 0.461 113 T N 0.651 115.114 114.554 -0.152 0.000 2.957 113 T HA 0.483 4.833 4.350 -0.000 0.000 0.336 113 T C -0.831 173.607 174.700 -0.437 0.000 1.462 113 T CA -0.347 61.579 62.100 -0.291 0.000 1.073 113 T CB 1.229 69.915 68.868 -0.303 0.000 1.319 113 T HN 0.889 nan 8.240 nan 0.000 0.485 114 N N 2.063 120.478 118.700 -0.476 0.000 2.205 114 N HA 0.127 4.867 4.740 -0.000 0.000 0.201 114 N C 0.662 176.201 175.510 0.047 0.000 1.128 114 N CA 0.136 53.054 53.050 -0.220 0.000 0.867 114 N CB -0.565 37.799 38.487 -0.204 0.000 0.996 114 N HN 0.805 nan 8.380 nan 0.000 0.503 115 Y N -0.963 119.425 120.300 0.147 0.000 3.021 115 Y HA -0.345 4.204 4.550 -0.000 0.000 0.469 115 Y C 1.213 177.168 175.900 0.092 0.000 1.266 115 Y CA 1.602 59.847 58.100 0.241 0.000 2.486 115 Y CB -1.803 36.741 38.460 0.139 0.000 0.892 115 Y HN 0.217 nan 8.280 nan 0.000 0.506 116 N N 0.018 118.813 118.700 0.158 0.000 2.392 116 N HA 0.066 4.806 4.740 -0.000 0.000 0.177 116 N C 1.300 176.817 175.510 0.013 0.000 1.066 116 N CA 1.214 54.281 53.050 0.029 0.000 0.895 116 N CB 0.249 38.760 38.487 0.040 0.000 0.988 116 N HN 0.694 nan 8.380 nan 0.000 0.457 117 Q N -0.981 118.868 119.800 0.081 0.000 2.589 117 Q HA 0.115 4.455 4.340 -0.000 0.000 0.216 117 Q C -0.361 175.856 176.000 0.362 0.000 0.774 117 Q CA 0.183 56.090 55.803 0.173 0.000 0.909 117 Q CB 0.779 29.665 28.738 0.247 0.000 1.283 117 Q HN 0.494 nan 8.270 nan 0.000 0.597 118 H N -1.766 117.521 119.070 0.361 0.000 2.985 118 H HA 0.864 5.420 4.556 -0.000 0.000 0.360 118 H C -1.505 173.911 175.328 0.147 0.000 1.221 118 H CA -1.090 55.147 56.048 0.315 0.000 1.121 118 H CB 1.950 31.806 29.762 0.157 0.000 1.854 118 H HN 0.150 nan 8.280 nan 0.000 0.551 119 A N 1.772 124.632 122.820 0.067 0.000 2.589 119 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 119 A C -1.397 176.143 177.584 -0.073 0.000 1.062 119 A CA -0.871 51.087 52.037 -0.131 0.000 0.686 119 A CB 1.520 20.188 19.000 -0.553 0.000 1.282 119 A HN 0.652 nan 8.150 nan 0.000 0.404 120 M N 2.130 121.695 119.600 -0.059 0.000 2.243 120 M HA 0.547 5.027 4.480 -0.000 0.000 0.324 120 M C -1.327 174.924 176.300 -0.081 0.000 1.031 120 M CA -0.694 54.569 55.300 -0.061 0.000 0.949 120 M CB 1.965 34.561 32.600 -0.007 0.000 1.615 120 M HN 0.452 nan 8.290 nan 0.000 0.430 121 V N 3.731 123.590 119.914 -0.091 0.000 2.638 121 V HA 0.457 4.576 4.120 -0.000 0.000 0.306 121 V C -1.137 174.952 176.094 -0.007 0.000 1.052 121 V CA -0.776 61.450 62.300 -0.123 0.000 0.885 121 V CB 2.126 33.825 31.823 -0.205 0.000 0.999 121 V HN 0.713 nan 8.190 nan 0.000 0.424 122 F N 5.222 125.056 119.950 -0.194 0.000 2.408 122 F HA 0.782 5.309 4.527 -0.000 0.000 0.344 122 F C -1.004 174.618 175.800 -0.297 0.000 1.112 122 F CA -0.549 57.423 58.000 -0.047 0.000 1.096 122 F CB 0.857 39.876 39.000 0.033 0.000 1.129 122 F HN 0.358 nan 8.300 nan 0.000 0.486 123 F N 4.960 124.541 119.950 -0.615 0.000 2.532 123 F HA 0.513 5.040 4.527 -0.000 0.000 0.321 123 F C -0.487 174.828 175.800 -0.808 0.000 1.089 123 F CA -0.920 56.755 58.000 -0.543 0.000 0.926 123 F CB 2.111 40.931 39.000 -0.301 0.000 1.168 123 F HN 0.328 nan 8.300 nan 0.000 0.459 124 K N 3.589 123.733 120.400 -0.426 0.000 2.535 124 K HA 0.494 4.814 4.320 -0.000 0.000 0.250 124 K C -1.595 174.838 176.600 -0.277 0.000 0.948 124 K CA -0.800 55.333 56.287 -0.258 0.000 0.796 124 K CB 1.846 34.322 32.500 -0.040 0.000 1.216 124 K HN 0.776 nan 8.250 nan 0.000 0.432 125 K N 0.901 121.230 120.400 -0.118 0.000 2.435 125 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 125 K C -1.395 175.276 176.600 0.118 0.000 0.954 125 K CA -0.986 55.292 56.287 -0.016 0.000 0.820 125 K CB 2.158 34.698 32.500 0.067 0.000 1.292 125 K HN 0.151 nan 8.250 nan 0.000 0.436 126 V N 1.499 121.489 119.914 0.127 0.000 2.378 126 V HA 0.420 4.540 4.120 -0.000 0.000 0.288 126 V C -0.957 175.232 176.094 0.158 0.000 1.016 126 V CA -0.569 61.800 62.300 0.114 0.000 0.840 126 V CB 1.147 33.009 31.823 0.065 0.000 0.994 126 V HN 0.844 nan 8.190 nan 0.000 0.431 127 S N 4.103 119.930 115.700 0.211 0.000 2.594 127 S HA 0.457 4.927 4.470 -0.000 0.000 0.296 127 S C -0.084 174.632 174.600 0.193 0.000 1.124 127 S CA -0.518 57.816 58.200 0.224 0.000 1.011 127 S CB 1.136 64.505 63.200 0.282 0.000 1.016 127 S HN 0.763 nan 8.310 nan 0.000 0.485 128 Q N 2.728 122.605 119.800 0.129 0.000 2.457 128 Q HA -0.254 4.085 4.340 -0.000 0.000 0.283 128 Q C 0.129 176.166 176.000 0.060 0.000 1.234 128 Q CA 1.250 57.108 55.803 0.091 0.000 0.877 128 Q CB -2.731 26.065 28.738 0.098 0.000 1.250 128 Q HN 1.021 nan 8.270 nan 0.000 0.481 129 N N -1.119 117.612 118.700 0.052 0.000 2.708 129 N HA -0.248 4.491 4.740 -0.000 0.000 0.251 129 N C -0.627 174.870 175.510 -0.022 0.000 1.123 129 N CA 1.398 54.460 53.050 0.020 0.000 0.739 129 N CB -0.409 38.087 38.487 0.014 0.000 1.113 129 N HN 0.479 nan 8.380 nan 0.000 0.561 130 R N 0.919 121.390 120.500 -0.047 0.000 2.393 130 R HA 0.333 4.673 4.340 -0.000 0.000 0.310 130 R C -0.351 175.760 176.300 -0.315 0.000 0.968 130 R CA -0.616 55.354 56.100 -0.217 0.000 0.867 130 R CB 1.510 31.618 30.300 -0.320 0.000 1.124 130 R HN 0.190 nan 8.270 nan 0.000 0.450 131 E N 3.148 123.169 120.200 -0.299 0.000 2.089 131 E HA 0.127 4.477 4.350 -0.000 0.000 0.284 131 E C -1.179 175.283 176.600 -0.229 0.000 1.023 131 E CA -0.330 55.969 56.400 -0.169 0.000 0.819 131 E CB 0.527 30.192 29.700 -0.059 0.000 1.076 131 E HN 0.413 nan 8.360 nan 0.000 0.396 132 Y N 4.092 124.430 120.300 0.062 0.000 2.360 132 Y HA 0.399 4.949 4.550 -0.000 0.000 0.337 132 Y C -0.170 175.774 175.900 0.073 0.000 1.039 132 Y CA -0.970 57.153 58.100 0.038 0.000 1.109 132 Y CB 0.973 39.420 38.460 -0.022 0.000 1.201 132 Y HN 0.393 nan 8.280 nan 0.000 0.458 133 F N 0.764 120.729 119.950 0.026 0.000 2.599 133 F HA 0.863 5.389 4.527 -0.000 0.000 0.311 133 F C -1.511 174.219 175.800 -0.118 0.000 1.076 133 F CA -1.551 56.354 58.000 -0.157 0.000 0.937 133 F CB 1.901 40.790 39.000 -0.184 0.000 1.282 133 F HN 0.421 nan 8.300 nan 0.000 0.460 134 K N 2.106 122.405 120.400 -0.168 0.000 2.527 134 K HA 0.771 5.091 4.320 -0.000 0.000 0.260 134 K C -2.230 174.431 176.600 0.101 0.000 0.937 134 K CA -0.856 55.369 56.287 -0.103 0.000 0.826 134 K CB 2.480 34.930 32.500 -0.084 0.000 1.359 134 K HN 0.659 nan 8.250 nan 0.000 0.434 135 I N 1.209 121.906 120.570 0.212 0.000 2.404 135 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 135 I C -0.264 176.093 176.117 0.400 0.000 0.992 135 I CA -0.411 61.127 61.300 0.397 0.000 1.149 135 I CB 2.116 40.418 38.000 0.503 0.000 1.315 135 I HN 0.694 nan 8.210 nan 0.000 0.446 136 T N 6.575 121.283 114.554 0.256 0.000 2.823 136 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 136 T C -0.851 173.650 174.700 -0.332 0.000 0.998 136 T CA -0.552 61.504 62.100 -0.073 0.000 0.994 136 T CB 0.704 69.451 68.868 -0.202 0.000 0.960 136 T HN 0.432 nan 8.240 nan 0.000 0.448 137 L N 5.803 126.666 121.223 -0.600 0.000 2.262 137 L HA 0.459 4.798 4.340 -0.000 0.000 0.288 137 L C -1.204 175.528 176.870 -0.229 0.000 1.035 137 L CA -0.747 53.736 54.840 -0.595 0.000 0.820 137 L CB 0.269 41.689 42.059 -1.065 0.000 1.204 137 L HN 0.666 nan 8.230 nan 0.000 0.424 138 Y N 2.613 122.845 120.300 -0.114 0.000 2.323 138 Y HA 0.617 5.167 4.550 -0.000 0.000 0.331 138 Y C 0.779 176.817 175.900 0.231 0.000 1.092 138 Y CA -1.163 56.932 58.100 -0.009 0.000 1.150 138 Y CB 2.031 40.254 38.460 -0.396 0.000 1.200 138 Y HN 0.518 nan 8.280 nan 0.000 0.472 139 G N 2.536 111.686 108.800 0.584 0.000 2.571 139 G HA2 0.406 4.366 3.960 -0.000 0.000 0.304 139 G HA3 0.406 4.366 3.960 -0.000 0.000 0.304 139 G C 0.116 175.296 174.900 0.467 0.000 1.314 139 G CA -0.873 44.536 45.100 0.514 0.000 0.975 139 G HN 0.609 nan 8.290 nan 0.000 0.485 140 R N -0.103 120.531 120.500 0.223 0.000 2.240 140 R HA 0.043 4.383 4.340 -0.000 0.000 0.203 140 R C 1.253 177.661 176.300 0.180 0.000 1.011 140 R CA 1.000 57.064 56.100 -0.062 0.000 1.007 140 R CB -0.047 30.078 30.300 -0.291 0.000 0.911 140 R HN 0.639 nan 8.270 nan 0.000 0.468 141 T N -2.341 112.339 114.554 0.210 0.000 2.919 141 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 141 T C 0.684 175.388 174.700 0.007 0.000 1.020 141 T CA -0.922 61.250 62.100 0.120 0.000 0.994 141 T CB 2.061 70.947 68.868 0.030 0.000 1.180 141 T HN -0.168 nan 8.240 nan 0.000 0.566 142 K N -0.079 120.146 120.400 -0.292 0.000 2.525 142 K HA 0.185 4.505 4.320 -0.000 0.000 0.192 142 K C 0.163 176.705 176.600 -0.098 0.000 1.029 142 K CA 0.583 56.670 56.287 -0.332 0.000 1.029 142 K CB 0.104 32.345 32.500 -0.432 0.000 0.814 142 K HN 0.571 nan 8.250 nan 0.000 0.503 143 E N 0.151 120.331 120.200 -0.034 0.000 2.340 143 E HA 0.469 4.819 4.350 -0.000 0.000 0.273 143 E C -1.289 175.336 176.600 0.042 0.000 0.891 143 E CA -0.516 55.885 56.400 0.002 0.000 0.757 143 E CB 2.147 31.835 29.700 -0.019 0.000 1.231 143 E HN -0.079 nan 8.360 nan 0.000 0.439 144 L N 0.725 121.975 121.223 0.044 0.000 2.327 144 L HA 0.528 4.868 4.340 -0.000 0.000 0.258 144 L C 0.104 176.985 176.870 0.017 0.000 1.024 144 L CA -1.124 53.747 54.840 0.051 0.000 0.825 144 L CB 2.175 44.280 42.059 0.077 0.000 1.386 144 L HN 0.657 nan 8.230 nan 0.000 0.417 145 T N -2.560 112.001 114.554 0.012 0.000 2.855 145 T HA 0.023 4.373 4.350 -0.000 0.000 0.314 145 T C 1.080 175.772 174.700 -0.014 0.000 1.077 145 T CA -0.301 61.796 62.100 -0.004 0.000 1.095 145 T CB 0.881 69.747 68.868 -0.004 0.000 0.987 145 T HN 0.553 nan 8.240 nan 0.000 0.546 146 S N 0.091 115.778 115.700 -0.022 0.000 2.382 146 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 146 S C 1.909 176.506 174.600 -0.005 0.000 1.027 146 S CA 1.375 59.558 58.200 -0.029 0.000 0.991 146 S CB -0.504 62.678 63.200 -0.030 0.000 0.823 146 S HN 0.911 nan 8.310 nan 0.000 0.469 147 E N 0.876 121.074 120.200 -0.003 0.000 2.077 147 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 147 E C 1.924 178.530 176.600 0.011 0.000 0.989 147 E CA 0.991 57.394 56.400 0.004 0.000 0.800 147 E CB -0.138 29.558 29.700 -0.006 0.000 0.746 147 E HN 0.435 nan 8.360 nan 0.000 0.452 148 L N 0.491 121.705 121.223 -0.015 0.000 2.056 148 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 148 L C 2.610 179.544 176.870 0.106 0.000 1.078 148 L CA 1.206 56.031 54.840 -0.025 0.000 0.749 148 L CB -0.248 41.739 42.059 -0.119 0.000 0.901 148 L HN 0.040 nan 8.230 nan 0.000 0.433 149 K N -0.189 120.287 120.400 0.127 0.000 2.097 149 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 149 K C 2.044 178.836 176.600 0.319 0.000 1.049 149 K CA 1.357 57.808 56.287 0.272 0.000 0.933 149 K CB -0.036 32.502 32.500 0.062 0.000 0.717 149 K HN 0.158 nan 8.250 nan 0.000 0.442 150 E N 0.991 121.289 120.200 0.164 0.000 2.106 150 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 150 E C 1.589 178.285 176.600 0.161 0.000 0.984 150 E CA 1.058 57.543 56.400 0.142 0.000 0.806 150 E CB 0.099 29.843 29.700 0.073 0.000 0.750 150 E HN 0.191 nan 8.360 nan 0.000 0.458 151 N N -0.281 118.511 118.700 0.154 0.000 2.166 151 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 151 N C 1.483 177.140 175.510 0.245 0.000 1.019 151 N CA 0.988 54.130 53.050 0.153 0.000 0.856 151 N CB -0.406 38.138 38.487 0.096 0.000 0.993 151 N HN 0.244 nan 8.380 nan 0.000 0.426 152 F N 1.024 121.067 119.950 0.156 0.000 2.186 152 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 152 F C 1.950 177.883 175.800 0.221 0.000 1.090 152 F CA 0.833 58.955 58.000 0.204 0.000 1.307 152 F CB -0.037 39.076 39.000 0.188 0.000 1.019 152 F HN -0.082 nan 8.300 nan 0.000 0.489 153 I N 0.418 121.044 120.570 0.094 0.000 2.202 153 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 153 I C 2.626 178.726 176.117 -0.029 0.000 1.091 153 I CA 1.506 62.793 61.300 -0.021 0.000 1.368 153 I CB -0.515 37.580 38.000 0.159 0.000 1.058 153 I HN 0.093 nan 8.210 nan 0.000 0.410 154 R N 0.626 121.161 120.500 0.058 0.000 2.096 154 R HA -0.229 4.110 4.340 -0.000 0.000 0.235 154 R C 2.386 178.729 176.300 0.072 0.000 1.127 154 R CA 1.680 57.816 56.100 0.061 0.000 0.968 154 R CB -0.379 29.974 30.300 0.087 0.000 0.861 154 R HN 0.261 nan 8.270 nan 0.000 0.440 155 F N 0.957 120.878 119.950 -0.048 0.000 2.146 155 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 155 F C 2.092 177.844 175.800 -0.081 0.000 1.096 155 F CA 1.622 59.594 58.000 -0.046 0.000 1.275 155 F CB -0.409 38.589 39.000 -0.004 0.000 1.008 155 F HN -0.038 nan 8.300 nan 0.000 0.480 156 S N 0.526 116.053 115.700 -0.288 0.000 2.370 156 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 156 S C 1.940 176.395 174.600 -0.242 0.000 1.033 156 S CA 1.581 59.561 58.200 -0.366 0.000 1.011 156 S CB -0.338 62.585 63.200 -0.462 0.000 0.852 156 S HN 0.383 nan 8.310 nan 0.000 0.457 157 K N 1.395 121.696 120.400 -0.165 0.000 2.097 157 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 157 K C 2.490 179.021 176.600 -0.114 0.000 1.049 157 K CA 1.494 57.721 56.287 -0.102 0.000 0.933 157 K CB -0.314 32.154 32.500 -0.054 0.000 0.717 157 K HN 0.477 nan 8.250 nan 0.000 0.442 158 S N 0.914 116.527 115.700 -0.146 0.000 2.469 158 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 158 S C 1.591 176.067 174.600 -0.207 0.000 0.998 158 S CA 0.786 58.899 58.200 -0.144 0.000 0.957 158 S CB -0.279 62.860 63.200 -0.102 0.000 0.764 158 S HN 0.229 nan 8.310 nan 0.000 0.514 159 L N 0.616 121.675 121.223 -0.274 0.000 2.628 159 L HA 0.387 4.726 4.340 -0.000 0.000 0.229 159 L C 1.647 178.453 176.870 -0.107 0.000 1.137 159 L CA 0.273 54.967 54.840 -0.244 0.000 0.909 159 L CB -0.413 41.471 42.059 -0.292 0.000 1.137 159 L HN 0.579 nan 8.230 nan 0.000 0.470 160 G N 0.682 109.434 108.800 -0.080 0.000 2.141 160 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.231 160 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.231 160 G C -0.000 174.889 174.900 -0.018 0.000 0.984 160 G CA -0.434 44.642 45.100 -0.040 0.000 0.660 160 G HN 0.201 nan 8.290 nan 0.000 0.525 161 L N 2.338 123.546 121.223 -0.024 0.000 2.276 161 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 161 L C -1.347 175.503 176.870 -0.033 0.000 1.061 161 L CA -2.110 52.698 54.840 -0.053 0.000 0.807 161 L CB 1.286 43.309 42.059 -0.059 0.000 1.177 161 L HN -0.004 nan 8.230 nan 0.000 0.429 162 P HA 0.101 nan 4.420 nan 0.000 0.276 162 P C 0.203 177.543 177.300 0.067 0.000 1.261 162 P CA -0.458 62.665 63.100 0.038 0.000 0.800 162 P CB 1.121 32.859 31.700 0.063 0.000 1.066 163 E N 1.083 121.316 120.200 0.055 0.000 2.171 163 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 163 E C 1.379 178.017 176.600 0.063 0.000 0.997 163 E CA 1.314 57.750 56.400 0.059 0.000 0.810 163 E CB -0.411 29.325 29.700 0.060 0.000 0.738 163 E HN 0.532 nan 8.360 nan 0.000 0.467 164 N N -0.181 118.555 118.700 0.061 0.000 2.550 164 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 164 N C 1.064 176.525 175.510 -0.081 0.000 1.110 164 N CA 0.771 53.823 53.050 0.003 0.000 0.912 164 N CB -0.490 37.989 38.487 -0.013 0.000 0.968 164 N HN 0.298 nan 8.380 nan 0.000 0.448 165 H N -0.273 118.779 119.070 -0.030 0.000 2.549 165 H HA 0.348 4.904 4.556 -0.000 0.000 0.279 165 H C -0.156 175.126 175.328 -0.077 0.000 1.018 165 H CA -0.135 55.877 56.048 -0.059 0.000 1.175 165 H CB 0.937 30.650 29.762 -0.082 0.000 1.485 165 H HN 0.185 nan 8.280 nan 0.000 0.543 166 I N 2.194 122.772 120.570 0.015 0.000 2.382 166 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 166 I C -0.026 176.053 176.117 -0.063 0.000 1.002 166 I CA -0.891 60.379 61.300 -0.050 0.000 1.135 166 I CB 1.847 39.801 38.000 -0.075 0.000 1.288 166 I HN -0.206 nan 8.210 nan 0.000 0.448 167 V N 2.556 122.394 119.914 -0.127 0.000 2.815 167 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 167 V C -1.050 174.853 176.094 -0.318 0.000 1.064 167 V CA -0.709 61.534 62.300 -0.096 0.000 0.952 167 V CB 2.082 33.897 31.823 -0.012 0.000 1.020 167 V HN 0.472 nan 8.190 nan 0.000 0.439 168 F N 2.417 122.426 119.950 0.099 0.000 2.443 168 F HA 0.592 5.119 4.527 -0.000 0.000 0.369 168 F C -2.252 173.579 175.800 0.051 0.000 1.090 168 F CA -2.052 55.992 58.000 0.072 0.000 1.129 168 F CB 1.345 40.387 39.000 0.069 0.000 1.367 168 F HN 0.363 nan 8.300 nan 0.000 0.465 169 P HA -0.090 nan 4.420 nan 0.000 0.261 169 P C -0.231 177.139 177.300 0.117 0.000 1.173 169 P CA 0.110 63.282 63.100 0.121 0.000 0.760 169 P CB 0.795 32.553 31.700 0.095 0.000 0.783 170 V N 6.431 126.406 119.914 0.101 0.000 2.521 170 V HA 0.194 4.313 4.120 -0.000 0.000 0.286 170 V C -2.116 174.010 176.094 0.053 0.000 1.034 170 V CA -2.076 60.268 62.300 0.073 0.000 1.045 170 V CB 0.246 32.108 31.823 0.065 0.000 0.974 170 V HN 0.473 nan 8.190 nan 0.000 0.480 171 P HA 0.233 nan 4.420 nan 0.000 0.265 171 P C -0.466 176.823 177.300 -0.019 0.000 1.193 171 P CA 0.438 63.524 63.100 -0.024 0.000 0.765 171 P CB 0.257 31.920 31.700 -0.062 0.000 0.823 172 I N -1.054 119.500 120.570 -0.027 0.000 3.145 172 I HA 0.523 4.692 4.170 -0.000 0.000 0.313 172 I C -0.093 175.980 176.117 -0.073 0.000 1.122 172 I CA -0.823 60.452 61.300 -0.041 0.000 0.987 172 I CB 2.416 40.407 38.000 -0.016 0.000 1.236 172 I HN -0.002 nan 8.210 nan 0.000 0.453 173 D N 0.296 120.631 120.400 -0.107 0.000 2.380 173 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 173 D C 0.258 176.483 176.300 -0.125 0.000 1.021 173 D CA 0.582 54.522 54.000 -0.100 0.000 0.884 173 D CB 0.271 41.015 40.800 -0.093 0.000 1.001 173 D HN 0.610 nan 8.370 nan 0.000 0.506 174 Q N 0.662 120.314 119.800 -0.246 0.000 2.314 174 Q HA 0.199 4.538 4.340 -0.000 0.000 0.258 174 Q C 0.765 176.645 176.000 -0.200 0.000 0.954 174 Q CA -0.100 55.499 55.803 -0.341 0.000 0.890 174 Q CB 1.850 30.101 28.738 -0.812 0.000 1.210 174 Q HN 0.243 nan 8.270 nan 0.000 0.410 175 c N 0.853 119.403 118.600 -0.084 0.000 5.885 175 c HA -0.291 4.278 4.570 -0.000 0.000 0.327 175 c C 1.771 175.892 174.090 0.052 0.000 2.426 175 c CA 1.025 57.362 56.329 0.012 0.000 2.190 175 c CB -2.134 40.397 42.510 0.034 0.000 3.229 175 c HN 0.999 nan 8.230 nan 0.000 0.266 176 I N -0.788 119.825 120.570 0.072 0.000 3.793 176 I HA 0.285 4.455 4.170 -0.000 0.000 0.315 176 I C 0.334 176.559 176.117 0.181 0.000 1.275 176 I CA 0.751 62.139 61.300 0.145 0.000 1.214 176 I CB -0.235 37.911 38.000 0.243 0.000 1.018 176 I HN 0.328 nan 8.210 nan 0.000 0.439 177 D N 0.000 120.472 120.400 0.119 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.067 54.000 0.111 0.000 0.868 177 D CB 0.000 40.842 40.800 0.070 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683