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 3hwg_1_C DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF 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 62.122 62.100 0.036 0.000 1.349 4 T CB 0.000 68.905 68.868 0.062 0.000 0.612 5 S N 0.672 116.391 115.700 0.031 0.000 2.661 5 S HA 0.566 5.036 4.470 -0.000 0.000 0.265 5 S C -0.648 173.956 174.600 0.007 0.000 1.225 5 S CA -0.697 57.516 58.200 0.021 0.000 0.986 5 S CB 0.006 63.224 63.200 0.029 0.000 1.008 5 S HN 0.564 nan 8.310 nan 0.000 0.565 6 D N 0.417 120.818 120.400 0.003 0.000 2.382 6 D HA 0.416 5.056 4.640 -0.000 0.000 0.240 6 D C -0.351 175.941 176.300 -0.013 0.000 1.146 6 D CA 0.221 54.215 54.000 -0.011 0.000 0.897 6 D CB 0.235 41.031 40.800 -0.007 0.000 1.197 6 D HN 0.434 nan 8.370 nan 0.000 0.432 7 L N 1.194 122.395 121.223 -0.035 0.000 2.370 7 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 7 L C 0.178 177.030 176.870 -0.030 0.000 1.002 7 L CA -1.056 53.758 54.840 -0.042 0.000 0.818 7 L CB 1.865 43.861 42.059 -0.104 0.000 1.325 7 L HN 0.183 nan 8.230 nan 0.000 0.418 8 I N 3.539 124.088 120.570 -0.035 0.000 2.668 8 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 8 I C -1.901 174.278 176.117 0.104 0.000 1.168 8 I CA -1.218 60.081 61.300 -0.001 0.000 1.424 8 I CB 0.378 38.348 38.000 -0.051 0.000 1.377 8 I HN 0.274 nan 8.210 nan 0.000 0.560 9 P HA 0.095 nan 4.420 nan 0.000 0.271 9 P C -0.608 176.661 177.300 -0.052 0.000 1.218 9 P CA -0.375 62.726 63.100 0.002 0.000 0.780 9 P CB 0.590 32.259 31.700 -0.052 0.000 0.901 10 A N 4.886 127.633 122.820 -0.121 0.000 2.498 10 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 10 A C -1.778 175.536 177.584 -0.450 0.000 1.068 10 A CA -0.746 51.001 52.037 -0.483 0.000 0.766 10 A CB -1.210 17.687 19.000 -0.172 0.000 1.003 10 A HN 0.445 nan 8.150 nan 0.000 0.497 11 P HA 0.291 nan 4.420 nan 0.000 0.274 11 P C -2.669 174.456 177.300 -0.292 0.000 1.237 11 P CA -1.288 61.571 63.100 -0.402 0.000 0.793 11 P CB -0.180 31.241 31.700 -0.465 0.000 0.977 12 P HA 0.127 nan 4.420 nan 0.000 0.268 12 P C 1.145 178.312 177.300 -0.222 0.000 1.205 12 P CA -0.070 62.923 63.100 -0.178 0.000 0.771 12 P CB 0.813 32.432 31.700 -0.136 0.000 0.858 13 L N 1.740 122.846 121.223 -0.196 0.000 2.265 13 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 13 L C 2.545 179.299 176.870 -0.194 0.000 1.117 13 L CA 1.772 56.474 54.840 -0.231 0.000 0.782 13 L CB -0.828 41.135 42.059 -0.159 0.000 0.914 13 L HN 0.487 nan 8.230 nan 0.000 0.441 14 S N -0.290 115.322 115.700 -0.146 0.000 2.419 14 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 14 S C 1.766 176.299 174.600 -0.111 0.000 1.019 14 S CA 0.925 59.058 58.200 -0.112 0.000 0.982 14 S CB -0.253 62.894 63.200 -0.088 0.000 0.789 14 S HN 0.447 nan 8.310 nan 0.000 0.490 15 K N 0.682 120.994 120.400 -0.147 0.000 2.444 15 K HA 0.228 4.548 4.320 -0.000 0.000 0.193 15 K C -0.603 175.938 176.600 -0.098 0.000 1.024 15 K CA 0.090 56.302 56.287 -0.125 0.000 1.077 15 K CB 0.409 32.806 32.500 -0.173 0.000 0.833 15 K HN 0.250 nan 8.250 nan 0.000 0.517 16 V N 3.575 123.384 119.914 -0.175 0.000 2.293 16 V HA 0.200 4.320 4.120 -0.000 0.000 0.275 16 V C -2.398 173.633 176.094 -0.105 0.000 1.021 16 V CA -2.167 60.041 62.300 -0.154 0.000 0.815 16 V CB 0.831 32.296 31.823 -0.597 0.000 1.025 16 V HN -0.004 nan 8.190 nan 0.000 0.448 17 P HA 0.209 nan 4.420 nan 0.000 0.269 17 P C -0.724 176.509 177.300 -0.112 0.000 1.215 17 P CA -0.334 62.711 63.100 -0.092 0.000 0.780 17 P CB 0.711 32.341 31.700 -0.117 0.000 0.898 18 L N 2.040 123.204 121.223 -0.098 0.000 2.322 18 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 18 L C -0.231 176.600 176.870 -0.065 0.000 1.014 18 L CA -0.931 53.848 54.840 -0.102 0.000 0.815 18 L CB 1.342 43.340 42.059 -0.102 0.000 1.247 18 L HN 0.193 nan 8.230 nan 0.000 0.421 19 Q N 3.216 122.982 119.800 -0.055 0.000 2.247 19 Q HA 0.016 4.356 4.340 -0.000 0.000 0.288 19 Q C -0.429 175.620 176.000 0.082 0.000 1.079 19 Q CA 0.843 56.662 55.803 0.027 0.000 0.932 19 Q CB 0.302 29.098 28.738 0.097 0.000 1.133 19 Q HN 0.705 nan 8.270 nan 0.000 0.377 20 Q N 4.064 123.909 119.800 0.076 0.000 2.311 20 Q HA -0.006 4.334 4.340 -0.000 0.000 0.272 20 Q C -0.436 175.646 176.000 0.136 0.000 1.012 20 Q CA 0.295 56.146 55.803 0.081 0.000 0.891 20 Q CB 0.372 29.145 28.738 0.057 0.000 1.201 20 Q HN 0.858 nan 8.270 nan 0.000 0.391 21 N N 3.238 122.010 118.700 0.121 0.000 2.696 21 N HA -0.264 4.476 4.740 -0.000 0.000 0.256 21 N C -1.390 174.236 175.510 0.193 0.000 1.031 21 N CA 0.526 53.650 53.050 0.125 0.000 0.730 21 N CB -1.328 37.208 38.487 0.082 0.000 0.894 21 N HN 0.606 nan 8.380 nan 0.000 0.544 22 F N 0.972 120.981 119.950 0.099 0.000 2.578 22 F HA 0.109 4.636 4.527 -0.000 0.000 0.376 22 F C 0.875 176.777 175.800 0.172 0.000 1.085 22 F CA 0.221 58.328 58.000 0.180 0.000 1.260 22 F CB 0.492 39.550 39.000 0.098 0.000 1.095 22 F HN 0.266 nan 8.300 nan 0.000 0.573 23 Q N 5.681 125.133 119.800 -0.581 0.000 2.466 23 Q HA 0.094 4.434 4.340 -0.000 0.000 0.242 23 Q C 0.540 176.145 176.000 -0.659 0.000 1.046 23 Q CA -0.619 54.859 55.803 -0.542 0.000 0.841 23 Q CB 0.978 29.346 28.738 -0.616 0.000 1.193 23 Q HN 0.747 nan 8.270 nan 0.000 0.508 24 D N 2.244 122.447 120.400 -0.328 0.000 2.144 24 D HA -0.265 4.375 4.640 -0.000 0.000 0.199 24 D C 1.204 177.643 176.300 0.232 0.000 0.984 24 D CA 1.579 55.654 54.000 0.126 0.000 0.834 24 D CB -0.139 40.846 40.800 0.310 0.000 0.955 24 D HN 0.510 nan 8.370 nan 0.000 0.465 25 N N 0.725 119.464 118.700 0.065 0.000 2.166 25 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 25 N C 1.551 177.100 175.510 0.064 0.000 1.019 25 N CA 1.135 54.230 53.050 0.075 0.000 0.856 25 N CB -0.540 37.949 38.487 0.003 0.000 0.993 25 N HN 0.231 nan 8.380 nan 0.000 0.426 26 Q N -0.451 119.319 119.800 -0.050 0.000 2.311 26 Q HA 0.052 4.392 4.340 -0.000 0.000 0.203 26 Q C 1.389 177.544 176.000 0.258 0.000 0.954 26 Q CA 0.376 56.141 55.803 -0.063 0.000 0.885 26 Q CB -0.311 28.125 28.738 -0.503 0.000 0.963 26 Q HN 0.471 nan 8.270 nan 0.000 0.471 27 F N 2.218 122.327 119.950 0.264 0.000 2.615 27 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 27 F C 1.400 177.416 175.800 0.359 0.000 1.124 27 F CA -0.162 58.128 58.000 0.485 0.000 1.451 27 F CB 0.401 39.699 39.000 0.497 0.000 1.103 27 F HN 0.034 nan 8.300 nan 0.000 0.569 28 Q N 0.610 120.591 119.800 0.302 0.000 2.471 28 Q HA 0.488 4.828 4.340 -0.000 0.000 0.223 28 Q C 0.524 176.492 176.000 -0.053 0.000 1.045 28 Q CA 0.134 56.058 55.803 0.201 0.000 0.956 28 Q CB 0.934 29.867 28.738 0.325 0.000 1.249 28 Q HN 0.295 nan 8.270 nan 0.000 0.549 29 G N 0.419 109.185 108.800 -0.057 0.000 2.526 29 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.250 29 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.250 29 G C -1.386 173.330 174.900 -0.307 0.000 1.289 29 G CA -0.254 44.724 45.100 -0.202 0.000 0.947 29 G HN 0.826 nan 8.290 nan 0.000 0.517 30 K N -0.477 119.676 120.400 -0.412 0.000 2.234 30 K HA 0.529 4.849 4.320 -0.000 0.000 0.282 30 K C -0.966 175.219 176.600 -0.692 0.000 1.039 30 K CA -0.613 55.410 56.287 -0.441 0.000 0.928 30 K CB 0.588 32.839 32.500 -0.414 0.000 1.039 30 K HN 0.450 nan 8.250 nan 0.000 0.470 31 W N 3.297 124.307 121.300 -0.483 0.000 2.702 31 W HA 0.317 4.977 4.660 -0.000 0.000 0.331 31 W C -0.936 175.294 176.519 -0.481 0.000 1.049 31 W CA -0.711 56.326 57.345 -0.514 0.000 1.230 31 W CB 1.004 29.941 29.460 -0.872 0.000 1.408 31 W HN 0.434 nan 8.180 nan 0.000 0.492 32 Y N 1.407 121.782 120.300 0.124 0.000 2.308 32 Y HA 0.378 4.928 4.550 -0.000 0.000 0.329 32 Y C 0.452 176.413 175.900 0.101 0.000 1.111 32 Y CA -1.002 57.134 58.100 0.061 0.000 1.179 32 Y CB 0.822 39.307 38.460 0.042 0.000 1.201 32 Y HN -0.010 nan 8.280 nan 0.000 0.483 33 V N 5.081 125.038 119.914 0.071 0.000 2.326 33 V HA -0.007 4.113 4.120 -0.000 0.000 0.249 33 V C 0.641 176.714 176.094 -0.035 0.000 1.114 33 V CA -0.015 62.249 62.300 -0.060 0.000 1.028 33 V CB -0.250 31.211 31.823 -0.603 0.000 1.170 33 V HN 0.838 nan 8.190 nan 0.000 0.494 34 V N 3.475 123.415 119.914 0.044 0.000 2.951 34 V HA 0.229 4.349 4.120 -0.000 0.000 0.255 34 V C 1.267 177.379 176.094 0.030 0.000 1.088 34 V CA 1.419 63.758 62.300 0.065 0.000 1.109 34 V CB -0.077 31.810 31.823 0.107 0.000 0.724 34 V HN 0.835 nan 8.190 nan 0.000 0.471 35 G N -0.257 108.405 108.800 -0.230 0.000 2.682 35 G HA2 0.620 4.580 3.960 -0.000 0.000 0.300 35 G HA3 0.620 4.580 3.960 -0.000 0.000 0.300 35 G C -2.145 172.491 174.900 -0.440 0.000 1.391 35 G CA -0.388 44.386 45.100 -0.543 0.000 0.990 35 G HN 0.007 nan 8.290 nan 0.000 0.501 36 L N 1.297 122.431 121.223 -0.148 0.000 2.470 36 L HA 0.898 5.238 4.340 -0.000 0.000 0.268 36 L C -0.444 176.525 176.870 0.165 0.000 0.964 36 L CA -0.474 54.410 54.840 0.072 0.000 0.839 36 L CB 1.804 43.886 42.059 0.039 0.000 1.276 36 L HN 1.130 nan 8.230 nan 0.000 0.403 37 A N 2.817 125.772 122.820 0.226 0.000 2.539 37 A HA 1.046 5.366 4.320 -0.000 0.000 0.296 37 A C -0.442 177.114 177.584 -0.048 0.000 1.073 37 A CA 0.027 52.090 52.037 0.043 0.000 0.700 37 A CB 1.796 20.736 19.000 -0.100 0.000 1.296 37 A HN 1.453 nan 8.150 nan 0.000 0.405 38 G N 0.167 108.877 108.800 -0.149 0.000 2.338 38 G HA2 0.410 4.370 3.960 -0.000 0.000 0.295 38 G HA3 0.410 4.370 3.960 -0.000 0.000 0.295 38 G C -0.112 174.583 174.900 -0.342 0.000 1.461 38 G CA 0.091 44.934 45.100 -0.428 0.000 0.817 38 G HN 1.204 nan 8.290 nan 0.000 0.556 39 N N -0.753 117.556 118.700 -0.652 0.000 2.457 39 N HA 0.168 4.908 4.740 -0.000 0.000 0.180 39 N C 1.469 177.021 175.510 0.071 0.000 1.050 39 N CA 1.518 54.387 53.050 -0.301 0.000 0.906 39 N CB 0.189 38.510 38.487 -0.277 0.000 0.968 39 N HN 0.910 nan 8.380 nan 0.000 0.445 40 A N -0.080 122.784 122.820 0.073 0.000 2.430 40 A HA 0.360 4.680 4.320 -0.000 0.000 0.243 40 A C 0.094 177.673 177.584 -0.009 0.000 1.254 40 A CA -0.403 51.694 52.037 0.100 0.000 0.914 40 A CB 0.155 19.193 19.000 0.064 0.000 0.998 40 A HN 0.126 nan 8.150 nan 0.000 0.515 41 I N 0.987 121.553 120.570 -0.006 0.000 2.331 41 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 41 I C -0.454 175.530 176.117 -0.220 0.000 0.998 41 I CA -0.480 60.772 61.300 -0.080 0.000 1.267 41 I CB 0.851 38.817 38.000 -0.056 0.000 1.386 41 I HN 0.076 nan 8.210 nan 0.000 0.476 42 L N 5.756 126.842 121.223 -0.229 0.000 2.431 42 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 42 L C 0.343 177.112 176.870 -0.168 0.000 0.978 42 L CA -0.763 53.888 54.840 -0.315 0.000 0.822 42 L CB 2.404 44.298 42.059 -0.274 0.000 1.310 42 L HN 0.505 nan 8.230 nan 0.000 0.409 43 R N 2.514 122.928 120.500 -0.145 0.000 2.570 43 R HA 0.141 4.481 4.340 -0.000 0.000 0.277 43 R C -0.866 175.402 176.300 -0.053 0.000 1.039 43 R CA 0.073 56.135 56.100 -0.063 0.000 1.065 43 R CB 0.462 30.743 30.300 -0.032 0.000 0.964 43 R HN 0.413 nan 8.270 nan 0.000 0.428 44 E N 2.038 122.222 120.200 -0.028 0.000 2.580 44 E HA 0.095 4.445 4.350 -0.000 0.000 0.248 44 E C 0.090 176.688 176.600 -0.005 0.000 1.018 44 E CA -0.011 56.375 56.400 -0.023 0.000 0.775 44 E CB 1.392 31.074 29.700 -0.031 0.000 1.378 44 E HN 0.836 nan 8.360 nan 0.000 0.401 45 D N 2.148 122.548 120.400 -0.000 0.000 2.219 45 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 45 D C 1.894 178.198 176.300 0.007 0.000 0.970 45 D CA 1.965 55.971 54.000 0.009 0.000 0.851 45 D CB -0.218 40.588 40.800 0.010 0.000 0.943 45 D HN 0.345 nan 8.370 nan 0.000 0.488 46 K N -0.464 119.936 120.400 -0.001 0.000 2.062 46 K HA 0.299 4.619 4.320 -0.000 0.000 0.205 46 K C 1.455 178.054 176.600 -0.002 0.000 1.051 46 K CA 1.711 57.996 56.287 -0.002 0.000 0.941 46 K CB -0.894 31.602 32.500 -0.008 0.000 0.719 46 K HN 0.817 nan 8.250 nan 0.000 0.440 47 D N 2.059 122.456 120.400 -0.006 0.000 2.412 47 D HA 0.514 5.154 4.640 -0.000 0.000 0.276 47 D C -2.875 173.425 176.300 0.001 0.000 1.196 47 D CA -1.475 52.521 54.000 -0.006 0.000 0.905 47 D CB 0.625 41.413 40.800 -0.020 0.000 1.081 47 D HN 0.291 nan 8.370 nan 0.000 0.502 48 P HA 0.245 nan 4.420 nan 0.000 0.267 48 P C 0.108 177.430 177.300 0.036 0.000 1.200 48 P CA -0.162 62.956 63.100 0.030 0.000 0.772 48 P CB 0.861 32.587 31.700 0.043 0.000 0.855 49 Q N 2.509 122.336 119.800 0.044 0.000 2.311 49 Q HA 0.066 4.406 4.340 -0.000 0.000 0.272 49 Q C -0.532 175.524 176.000 0.094 0.000 1.012 49 Q CA 0.681 56.519 55.803 0.059 0.000 0.891 49 Q CB 0.242 29.020 28.738 0.066 0.000 1.201 49 Q HN 0.201 nan 8.270 nan 0.000 0.391 50 K N 3.465 123.932 120.400 0.112 0.000 2.144 50 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 50 K C -0.024 176.694 176.600 0.197 0.000 1.005 50 K CA -0.524 55.851 56.287 0.146 0.000 0.932 50 K CB 0.900 33.504 32.500 0.173 0.000 1.021 50 K HN 0.708 nan 8.250 nan 0.000 0.462 51 M N 3.750 123.447 119.600 0.161 0.000 2.248 51 M HA 0.034 4.514 4.480 -0.000 0.000 0.345 51 M C -1.011 175.438 176.300 0.249 0.000 1.243 51 M CA 0.383 55.771 55.300 0.147 0.000 1.090 51 M CB 0.193 32.849 32.600 0.093 0.000 1.683 51 M HN 0.585 nan 8.290 nan 0.000 0.450 52 Y N 2.719 123.106 120.300 0.146 0.000 2.662 52 Y HA 0.915 5.465 4.550 -0.000 0.000 0.335 52 Y C -1.258 174.746 175.900 0.173 0.000 1.066 52 Y CA -1.380 56.801 58.100 0.135 0.000 1.116 52 Y CB 0.828 39.336 38.460 0.079 0.000 1.308 52 Y HN 0.709 nan 8.280 nan 0.000 0.502 53 A N 0.478 123.434 122.820 0.227 0.000 2.380 53 A HA 0.839 5.159 4.320 -0.000 0.000 0.315 53 A C -1.110 176.540 177.584 0.109 0.000 1.101 53 A CA -0.798 51.255 52.037 0.027 0.000 0.771 53 A CB 1.317 20.230 19.000 -0.144 0.000 1.287 53 A HN 0.776 nan 8.150 nan 0.000 0.436 54 T N 1.700 116.258 114.554 0.007 0.000 2.879 54 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 54 T C -0.710 173.956 174.700 -0.057 0.000 0.993 54 T CA 0.054 62.165 62.100 0.018 0.000 0.975 54 T CB 0.598 69.541 68.868 0.125 0.000 0.981 54 T HN 0.436 nan 8.240 nan 0.000 0.439 55 I N 3.242 123.740 120.570 -0.120 0.000 2.339 55 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 55 I C -0.907 175.106 176.117 -0.173 0.000 0.994 55 I CA -0.841 60.401 61.300 -0.098 0.000 1.191 55 I CB 1.048 38.992 38.000 -0.093 0.000 1.343 55 I HN 0.611 nan 8.210 nan 0.000 0.458 56 Y N 4.822 125.038 120.300 -0.140 0.000 2.353 56 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 56 Y C 0.092 175.987 175.900 -0.007 0.000 0.972 56 Y CA -0.536 57.458 58.100 -0.177 0.000 1.157 56 Y CB 1.022 39.258 38.460 -0.374 0.000 1.157 56 Y HN 0.483 nan 8.280 nan 0.000 0.495 57 E N 4.283 124.599 120.200 0.193 0.000 2.129 57 E HA 0.260 4.610 4.350 -0.000 0.000 0.268 57 E C -0.994 175.821 176.600 0.358 0.000 0.900 57 E CA -0.642 55.887 56.400 0.215 0.000 0.755 57 E CB 1.785 31.534 29.700 0.082 0.000 1.117 57 E HN 0.527 nan 8.360 nan 0.000 0.410 58 L N 4.119 125.562 121.223 0.367 0.000 2.361 58 L HA 0.193 4.533 4.340 -0.000 0.000 0.278 58 L C 0.039 176.971 176.870 0.104 0.000 1.113 58 L CA 0.102 55.079 54.840 0.230 0.000 0.849 58 L CB 0.275 42.453 42.059 0.198 0.000 1.155 58 L HN 0.391 nan 8.230 nan 0.000 0.452 59 K N 2.782 123.215 120.400 0.055 0.000 2.090 59 K HA 0.222 4.542 4.320 -0.000 0.000 0.250 59 K C 1.114 177.729 176.600 0.025 0.000 1.004 59 K CA 0.268 56.580 56.287 0.041 0.000 0.919 59 K CB 0.916 33.440 32.500 0.040 0.000 1.045 59 K HN 0.673 nan 8.250 nan 0.000 0.471 60 E N 1.422 121.637 120.200 0.024 0.000 2.110 60 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 60 E C 1.173 177.785 176.600 0.020 0.000 0.988 60 E CA 2.017 58.429 56.400 0.020 0.000 0.804 60 E CB -0.768 28.943 29.700 0.017 0.000 0.745 60 E HN 0.763 nan 8.360 nan 0.000 0.458 61 D N -0.677 119.737 120.400 0.024 0.000 2.363 61 D HA -0.083 4.557 4.640 -0.000 0.000 0.226 61 D C 0.445 176.764 176.300 0.032 0.000 1.020 61 D CA 0.761 54.778 54.000 0.028 0.000 0.892 61 D CB 0.263 41.084 40.800 0.034 0.000 0.900 61 D HN 0.220 nan 8.370 nan 0.000 0.531 62 K N -0.712 119.699 120.400 0.018 0.000 3.467 62 K HA -0.139 4.181 4.320 -0.000 0.000 0.309 62 K C 0.140 176.737 176.600 -0.004 0.000 1.350 62 K CA 0.961 57.249 56.287 0.001 0.000 0.934 62 K CB -2.875 29.643 32.500 0.029 0.000 1.312 62 K HN 0.566 nan 8.250 nan 0.000 0.461 63 S N -0.453 115.264 115.700 0.028 0.000 2.652 63 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 63 S C 0.073 174.675 174.600 0.003 0.000 1.243 63 S CA -0.707 57.538 58.200 0.076 0.000 0.999 63 S CB 0.993 64.273 63.200 0.134 0.000 0.973 63 S HN 0.178 nan 8.310 nan 0.000 0.544 64 Y N 0.682 121.079 120.300 0.162 0.000 2.330 64 Y HA 0.373 4.923 4.550 -0.000 0.000 0.336 64 Y C 0.545 176.418 175.900 -0.044 0.000 1.036 64 Y CA -0.776 57.368 58.100 0.074 0.000 1.125 64 Y CB 1.277 39.777 38.460 0.067 0.000 1.194 64 Y HN 0.730 nan 8.280 nan 0.000 0.469 65 N N 2.501 121.270 118.700 0.115 0.000 2.401 65 N HA 0.270 5.010 4.740 -0.000 0.000 0.255 65 N C -1.623 173.774 175.510 -0.189 0.000 1.110 65 N CA -0.102 52.921 53.050 -0.045 0.000 0.949 65 N CB 0.658 39.130 38.487 -0.026 0.000 1.110 65 N HN 0.319 nan 8.380 nan 0.000 0.490 66 V N 3.155 122.828 119.914 -0.401 0.000 2.357 66 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 66 V C -0.083 175.742 176.094 -0.447 0.000 1.018 66 V CA -0.628 61.277 62.300 -0.659 0.000 0.841 66 V CB 1.379 32.461 31.823 -1.236 0.000 0.991 66 V HN 0.634 nan 8.190 nan 0.000 0.437 67 T N 3.461 117.828 114.554 -0.312 0.000 2.791 67 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 67 T C -0.033 174.641 174.700 -0.043 0.000 0.999 67 T CA -0.335 61.683 62.100 -0.136 0.000 0.952 67 T CB 1.316 70.153 68.868 -0.051 0.000 0.938 67 T HN 0.574 nan 8.240 nan 0.000 0.444 68 S N 2.319 118.056 115.700 0.061 0.000 2.462 68 S HA 0.579 5.049 4.470 -0.000 0.000 0.294 68 S C -0.106 174.579 174.600 0.142 0.000 1.144 68 S CA -0.718 57.580 58.200 0.163 0.000 1.088 68 S CB 1.044 64.394 63.200 0.251 0.000 1.009 68 S HN 0.509 nan 8.310 nan 0.000 0.484 69 V N 4.987 124.970 119.914 0.115 0.000 2.378 69 V HA 0.513 4.633 4.120 -0.000 0.000 0.288 69 V C -0.854 175.249 176.094 0.016 0.000 1.016 69 V CA -0.645 61.627 62.300 -0.046 0.000 0.840 69 V CB 0.775 32.595 31.823 -0.005 0.000 0.994 69 V HN 0.629 nan 8.190 nan 0.000 0.431 70 L N 4.368 125.538 121.223 -0.088 0.000 2.341 70 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 70 L C -0.655 176.241 176.870 0.044 0.000 1.009 70 L CA -0.345 54.498 54.840 0.006 0.000 0.819 70 L CB 1.935 43.923 42.059 -0.119 0.000 1.323 70 L HN 0.580 nan 8.230 nan 0.000 0.425 71 F N 1.766 121.686 119.950 -0.049 0.000 2.334 71 F HA 0.755 5.282 4.527 -0.000 0.000 0.367 71 F C 0.191 175.964 175.800 -0.046 0.000 1.115 71 F CA -0.324 57.648 58.000 -0.047 0.000 1.116 71 F CB 0.164 39.158 39.000 -0.010 0.000 1.230 71 F HN 0.564 nan 8.300 nan 0.000 0.484 72 R N 2.628 122.906 120.500 -0.370 0.000 2.564 72 R HA 0.523 4.863 4.340 -0.000 0.000 0.284 72 R C 0.102 176.179 176.300 -0.372 0.000 1.031 72 R CA -0.488 55.389 56.100 -0.372 0.000 0.904 72 R CB 1.068 31.240 30.300 -0.213 0.000 1.199 72 R HN 0.491 nan 8.270 nan 0.000 0.443 73 K N 0.483 120.664 120.400 -0.365 0.000 3.150 73 K HA -0.195 4.125 4.320 -0.000 0.000 0.267 73 K C 0.536 176.991 176.600 -0.241 0.000 1.028 73 K CA 1.301 57.438 56.287 -0.249 0.000 0.753 73 K CB -2.944 29.466 32.500 -0.150 0.000 1.288 73 K HN 1.976 nan 8.250 nan 0.000 0.473 74 K N -3.259 116.892 120.400 -0.415 0.000 3.209 74 K HA -0.246 4.074 4.320 -0.000 0.000 0.289 74 K C 0.069 176.705 176.600 0.061 0.000 1.191 74 K CA 2.155 58.343 56.287 -0.165 0.000 0.851 74 K CB -1.563 30.931 32.500 -0.011 0.000 1.242 74 K HN 0.831 nan 8.250 nan 0.000 0.480 75 K N -1.436 118.945 120.400 -0.032 0.000 2.477 75 K HA 0.527 4.847 4.320 -0.000 0.000 0.255 75 K C -0.355 176.331 176.600 0.143 0.000 0.952 75 K CA -0.699 55.648 56.287 0.100 0.000 0.826 75 K CB 2.348 34.866 32.500 0.031 0.000 1.331 75 K HN 0.185 nan 8.250 nan 0.000 0.437 76 c N 2.288 120.969 118.600 0.135 0.000 2.442 76 c HA 0.237 4.807 4.570 -0.000 0.000 0.362 76 c C -0.238 173.720 174.090 -0.219 0.000 1.242 76 c CA -0.758 55.546 56.329 -0.041 0.000 1.741 76 c CB -1.030 41.450 42.510 -0.051 0.000 2.378 76 c HN 0.565 nan 8.230 nan 0.000 0.549 77 D N 1.693 121.928 120.400 -0.275 0.000 2.177 77 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 77 D C -0.742 175.335 176.300 -0.373 0.000 1.063 77 D CA 0.069 53.951 54.000 -0.197 0.000 0.867 77 D CB 0.735 41.470 40.800 -0.109 0.000 1.168 77 D HN 0.502 nan 8.370 nan 0.000 0.445 78 Y N 0.926 121.283 120.300 0.094 0.000 2.331 78 Y HA 0.260 4.810 4.550 -0.000 0.000 0.334 78 Y C -0.341 175.671 175.900 0.186 0.000 0.960 78 Y CA -1.018 57.144 58.100 0.104 0.000 1.130 78 Y CB 1.590 40.082 38.460 0.054 0.000 1.164 78 Y HN 0.379 nan 8.280 nan 0.000 0.458 79 W N 7.643 128.978 121.300 0.058 0.000 2.296 79 W HA 0.589 5.249 4.660 -0.000 0.000 0.316 79 W C -1.925 174.596 176.519 0.004 0.000 1.022 79 W CA -1.135 56.217 57.345 0.011 0.000 1.324 79 W CB 1.172 30.600 29.460 -0.054 0.000 1.227 79 W HN 0.513 nan 8.180 nan 0.000 0.409 80 I N 8.380 128.703 120.570 -0.413 0.000 2.406 80 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 80 I C -0.740 175.045 176.117 -0.553 0.000 0.999 80 I CA -0.511 60.553 61.300 -0.393 0.000 1.124 80 I CB 0.912 38.798 38.000 -0.189 0.000 1.289 80 I HN 0.504 nan 8.210 nan 0.000 0.441 81 R N 3.685 123.895 120.500 -0.484 0.000 2.766 81 R HA 0.588 4.928 4.340 -0.000 0.000 0.270 81 R C -1.725 174.433 176.300 -0.236 0.000 1.035 81 R CA -0.667 55.230 56.100 -0.339 0.000 0.911 81 R CB 0.551 30.602 30.300 -0.415 0.000 1.243 81 R HN 0.477 nan 8.270 nan 0.000 0.460 82 T N 1.484 116.014 114.554 -0.041 0.000 2.779 82 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 82 T C -0.581 174.321 174.700 0.337 0.000 0.987 82 T CA -0.308 61.832 62.100 0.067 0.000 0.966 82 T CB 0.479 69.400 68.868 0.088 0.000 0.933 82 T HN 0.314 nan 8.240 nan 0.000 0.442 83 F N 2.555 122.568 119.950 0.103 0.000 2.361 83 F HA 0.427 4.954 4.527 0.000 0.000 0.364 83 F C 0.245 176.213 175.800 0.281 0.000 1.120 83 F CA -1.116 56.997 58.000 0.188 0.000 1.102 83 F CB 1.191 40.253 39.000 0.103 0.000 1.183 83 F HN 0.160 nan 8.300 nan 0.000 0.476 84 V N 5.359 125.549 119.914 0.460 0.000 2.509 84 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 84 V C -2.093 174.249 176.094 0.414 0.000 1.047 84 V CA -2.242 60.271 62.300 0.356 0.000 0.952 84 V CB 1.366 33.319 31.823 0.217 0.000 0.988 84 V HN 0.497 nan 8.190 nan 0.000 0.469 85 P HA 0.104 nan 4.420 nan 0.000 0.261 85 P C 0.366 177.640 177.300 -0.042 0.000 1.183 85 P CA 0.614 63.754 63.100 0.067 0.000 0.761 85 P CB 0.430 32.161 31.700 0.051 0.000 0.785 86 G N 1.519 110.194 108.800 -0.208 0.000 2.574 86 G HA2 0.135 4.095 3.960 -0.000 0.000 0.248 86 G HA3 0.135 4.095 3.960 -0.000 0.000 0.248 86 G C 1.078 175.902 174.900 -0.126 0.000 1.422 86 G CA -0.334 44.685 45.100 -0.135 0.000 1.051 86 G HN 0.343 nan 8.290 nan 0.000 0.560 87 S N -0.599 115.039 115.700 -0.103 0.000 2.423 87 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 87 S C 0.933 175.477 174.600 -0.093 0.000 1.014 87 S CA 1.076 59.229 58.200 -0.078 0.000 0.965 87 S CB -0.104 63.060 63.200 -0.060 0.000 0.785 87 S HN 0.485 nan 8.310 nan 0.000 0.495 88 Q N 0.096 119.812 119.800 -0.139 0.000 2.397 88 Q HA 0.383 4.723 4.340 -0.000 0.000 0.275 88 Q C -3.004 172.877 176.000 -0.199 0.000 1.090 88 Q CA -2.558 53.165 55.803 -0.133 0.000 0.809 88 Q CB 1.840 30.508 28.738 -0.116 0.000 1.362 88 Q HN -0.016 nan 8.270 nan 0.000 0.431 89 P HA 0.010 nan 4.420 nan 0.000 0.264 89 P C 0.448 177.621 177.300 -0.211 0.000 1.193 89 P CA 1.047 64.093 63.100 -0.091 0.000 0.763 89 P CB 0.431 32.179 31.700 0.081 0.000 0.810 90 G N 1.844 110.291 108.800 -0.588 0.000 2.194 90 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 90 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 90 G C -0.078 174.322 174.900 -0.834 0.000 0.987 90 G CA -0.359 44.089 45.100 -1.087 0.000 0.635 90 G HN 0.547 nan 8.290 nan 0.000 0.520 91 E N -0.603 119.103 120.200 -0.823 0.000 2.202 91 E HA 0.723 5.072 4.350 -0.000 0.000 0.272 91 E C -0.960 175.077 176.600 -0.938 0.000 0.951 91 E CA -0.644 55.389 56.400 -0.611 0.000 0.813 91 E CB 1.295 30.792 29.700 -0.338 0.000 1.151 91 E HN 0.177 nan 8.360 nan 0.000 0.398 92 F N -0.101 119.771 119.950 -0.130 0.000 2.613 92 F HA 0.320 4.847 4.527 0.000 0.000 0.310 92 F C 0.332 176.086 175.800 -0.077 0.000 1.085 92 F CA -0.857 57.104 58.000 -0.064 0.000 0.945 92 F CB 2.032 41.022 39.000 -0.017 0.000 1.298 92 F HN 0.299 nan 8.300 nan 0.000 0.455 93 T N -0.545 114.122 114.554 0.189 0.000 2.948 93 T HA 0.701 5.050 4.350 -0.000 0.000 0.285 93 T C -1.090 173.722 174.700 0.187 0.000 1.019 93 T CA -0.836 61.361 62.100 0.161 0.000 1.013 93 T CB 1.815 70.759 68.868 0.128 0.000 1.117 93 T HN 0.515 nan 8.240 nan 0.000 0.533 94 L N 1.964 123.287 121.223 0.167 0.000 2.290 94 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 94 L C 0.746 177.700 176.870 0.140 0.000 1.078 94 L CA 0.137 55.032 54.840 0.090 0.000 0.815 94 L CB 0.232 42.182 42.059 -0.182 0.000 1.162 94 L HN 1.008 nan 8.230 nan 0.000 0.435 95 G N 3.009 111.916 108.800 0.178 0.000 2.442 95 G HA2 0.154 4.114 3.960 -0.000 0.000 0.249 95 G HA3 0.154 4.114 3.960 -0.000 0.000 0.249 95 G C 0.288 175.301 174.900 0.188 0.000 1.263 95 G CA -0.101 45.097 45.100 0.163 0.000 0.846 95 G HN 0.980 nan 8.290 nan 0.000 0.555 96 N N 0.199 118.988 118.700 0.148 0.000 2.714 96 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 96 N C 1.048 176.699 175.510 0.235 0.000 1.024 96 N CA 0.772 53.903 53.050 0.134 0.000 0.726 96 N CB -1.135 37.392 38.487 0.066 0.000 0.908 96 N HN 0.568 nan 8.380 nan 0.000 0.542 97 I N -0.389 120.325 120.570 0.241 0.000 2.454 97 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 97 I C 2.214 178.499 176.117 0.281 0.000 1.156 97 I CA 1.999 63.488 61.300 0.315 0.000 1.433 97 I CB -0.194 37.921 38.000 0.191 0.000 1.082 97 I HN 0.516 nan 8.210 nan 0.000 0.432 98 K N 0.365 120.860 120.400 0.158 0.000 2.280 98 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 98 K C 1.960 178.596 176.600 0.060 0.000 1.047 98 K CA 1.615 57.963 56.287 0.102 0.000 0.942 98 K CB -1.396 31.143 32.500 0.065 0.000 0.739 98 K HN 0.695 nan 8.250 nan 0.000 0.457 99 S N -0.953 114.744 115.700 -0.004 0.000 2.522 99 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 99 S C 0.377 174.829 174.600 -0.247 0.000 0.986 99 S CA -0.206 57.899 58.200 -0.158 0.000 0.929 99 S CB -0.547 62.483 63.200 -0.283 0.000 0.769 99 S HN 0.524 nan 8.310 nan 0.000 0.529 100 Y N 3.055 123.388 120.300 0.055 0.000 2.404 100 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 100 Y C -2.570 173.379 175.900 0.082 0.000 0.970 100 Y CA -2.720 55.431 58.100 0.084 0.000 1.180 100 Y CB 0.454 38.975 38.460 0.102 0.000 1.138 100 Y HN 0.135 nan 8.280 nan 0.000 0.510 101 P HA 0.141 nan 4.420 nan 0.000 0.271 101 P C 0.915 178.297 177.300 0.137 0.000 1.226 101 P CA 0.821 63.995 63.100 0.124 0.000 0.765 101 P CB 0.961 32.712 31.700 0.086 0.000 0.835 102 G N 2.212 111.084 108.800 0.119 0.000 2.253 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 102 G C -0.164 174.819 174.900 0.138 0.000 0.998 102 G CA -0.199 44.970 45.100 0.115 0.000 0.621 102 G HN 0.577 nan 8.290 nan 0.000 0.524 103 L N 2.898 124.223 121.223 0.170 0.000 2.315 103 L HA 0.639 4.979 4.340 -0.000 0.000 0.283 103 L C 1.734 178.701 176.870 0.162 0.000 1.089 103 L CA 1.351 56.301 54.840 0.183 0.000 0.833 103 L CB 1.161 43.347 42.059 0.212 0.000 1.170 103 L HN 0.390 nan 8.230 nan 0.000 0.442 104 T N -0.540 114.099 114.554 0.143 0.000 2.990 104 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 104 T C 0.641 175.414 174.700 0.121 0.000 1.041 104 T CA 0.273 62.444 62.100 0.119 0.000 1.010 104 T CB 0.064 68.987 68.868 0.092 0.000 1.003 104 T HN 0.475 nan 8.240 nan 0.000 0.499 105 S N -0.321 115.466 115.700 0.145 0.000 2.533 105 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 105 S C -2.461 172.263 174.600 0.208 0.000 1.143 105 S CA -0.743 57.543 58.200 0.143 0.000 0.891 105 S CB 1.766 65.021 63.200 0.093 0.000 1.105 105 S HN 0.384 nan 8.310 nan 0.000 0.468 106 Y N 3.316 123.645 120.300 0.049 0.000 2.348 106 Y HA 0.646 5.196 4.550 -0.000 0.000 0.321 106 Y C -1.848 174.061 175.900 0.014 0.000 1.163 106 Y CA -0.700 57.423 58.100 0.038 0.000 1.070 106 Y CB 1.286 39.756 38.460 0.017 0.000 1.250 106 Y HN 0.710 nan 8.280 nan 0.000 0.425 107 L N 6.535 127.638 121.223 -0.201 0.000 2.386 107 L HA 0.885 5.225 4.340 -0.000 0.000 0.271 107 L C -1.777 174.957 176.870 -0.226 0.000 0.993 107 L CA -0.849 53.929 54.840 -0.104 0.000 0.819 107 L CB 2.046 44.083 42.059 -0.036 0.000 1.294 107 L HN 0.365 nan 8.230 nan 0.000 0.414 108 V N 4.882 124.693 119.914 -0.172 0.000 2.555 108 V HA 0.667 4.787 4.120 -0.000 0.000 0.302 108 V C -0.441 175.545 176.094 -0.180 0.000 1.038 108 V CA -0.692 61.416 62.300 -0.320 0.000 0.887 108 V CB 1.747 33.342 31.823 -0.380 0.000 0.991 108 V HN 0.798 nan 8.190 nan 0.000 0.434 109 R N 3.135 123.519 120.500 -0.195 0.000 2.502 109 R HA 0.595 4.935 4.340 -0.000 0.000 0.298 109 R C -1.665 174.520 176.300 -0.191 0.000 1.018 109 R CA -0.486 55.526 56.100 -0.146 0.000 0.899 109 R CB 1.976 32.252 30.300 -0.041 0.000 1.181 109 R HN 0.555 nan 8.270 nan 0.000 0.444 110 V N 5.935 125.671 119.914 -0.297 0.000 2.446 110 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 110 V C 1.306 177.279 176.094 -0.201 0.000 1.030 110 V CA 0.007 62.118 62.300 -0.316 0.000 1.033 110 V CB 1.156 32.642 31.823 -0.562 0.000 0.993 110 V HN 0.709 nan 8.190 nan 0.000 0.477 111 V N 3.905 123.733 119.914 -0.144 0.000 2.302 111 V HA 0.029 4.149 4.120 -0.000 0.000 0.243 111 V C 0.925 176.925 176.094 -0.157 0.000 1.036 111 V CA 1.631 63.834 62.300 -0.161 0.000 1.020 111 V CB 0.193 31.877 31.823 -0.232 0.000 0.657 111 V HN 0.976 nan 8.190 nan 0.000 0.453 112 S N -1.839 113.784 115.700 -0.128 0.000 2.537 112 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 112 S C -0.773 173.802 174.600 -0.041 0.000 1.148 112 S CA -0.278 57.878 58.200 -0.073 0.000 0.868 112 S CB 2.483 65.639 63.200 -0.074 0.000 1.115 112 S HN 0.270 nan 8.310 nan 0.000 0.461 113 T N 0.747 115.253 114.554 -0.081 0.000 2.957 113 T HA 0.474 4.824 4.350 -0.000 0.000 0.336 113 T C -1.001 173.499 174.700 -0.334 0.000 1.462 113 T CA -0.392 61.594 62.100 -0.190 0.000 1.073 113 T CB 1.188 69.909 68.868 -0.246 0.000 1.319 113 T HN 0.889 nan 8.240 nan 0.000 0.485 114 N N 2.130 120.619 118.700 -0.352 0.000 2.203 114 N HA 0.134 4.874 4.740 -0.000 0.000 0.207 114 N C 0.620 176.176 175.510 0.076 0.000 1.130 114 N CA 0.011 52.963 53.050 -0.163 0.000 0.861 114 N CB -0.551 37.817 38.487 -0.198 0.000 1.005 114 N HN 0.799 nan 8.380 nan 0.000 0.507 115 Y N -0.882 119.534 120.300 0.194 0.000 3.035 115 Y HA -0.347 4.203 4.550 -0.000 0.000 0.474 115 Y C 0.931 176.898 175.900 0.111 0.000 1.222 115 Y CA 1.695 59.961 58.100 0.277 0.000 2.575 115 Y CB -1.809 36.742 38.460 0.152 0.000 0.874 115 Y HN 0.245 nan 8.280 nan 0.000 0.516 116 N N -0.150 118.642 118.700 0.152 0.000 2.254 116 N HA 0.127 4.867 4.740 -0.000 0.000 0.190 116 N C 1.144 176.646 175.510 -0.014 0.000 1.107 116 N CA 1.008 54.062 53.050 0.006 0.000 0.869 116 N CB 0.453 38.954 38.487 0.022 0.000 0.983 116 N HN 0.692 nan 8.380 nan 0.000 0.487 117 Q N -0.960 118.867 119.800 0.045 0.000 2.570 117 Q HA 0.127 4.467 4.340 -0.000 0.000 0.222 117 Q C -0.540 175.663 176.000 0.338 0.000 0.769 117 Q CA 0.170 56.043 55.803 0.118 0.000 0.934 117 Q CB 0.868 29.673 28.738 0.112 0.000 1.309 117 Q HN 0.495 nan 8.270 nan 0.000 0.565 118 H N -1.543 117.757 119.070 0.384 0.000 2.980 118 H HA 0.868 5.424 4.556 -0.000 0.000 0.367 118 H C -1.523 173.868 175.328 0.105 0.000 1.206 118 H CA -0.995 55.244 56.048 0.318 0.000 1.126 118 H CB 1.802 31.660 29.762 0.161 0.000 1.838 118 H HN 0.149 nan 8.280 nan 0.000 0.552 119 A N 1.651 124.514 122.820 0.071 0.000 2.594 119 A HA 0.623 4.943 4.320 -0.000 0.000 0.295 119 A C -1.397 176.139 177.584 -0.079 0.000 1.071 119 A CA -0.857 51.120 52.037 -0.100 0.000 0.685 119 A CB 1.809 20.544 19.000 -0.441 0.000 1.285 119 A HN 0.774 nan 8.150 nan 0.000 0.405 120 M N 2.049 121.607 119.600 -0.070 0.000 2.259 120 M HA 0.603 5.083 4.480 -0.000 0.000 0.304 120 M C -1.867 174.383 176.300 -0.083 0.000 1.019 120 M CA -0.521 54.739 55.300 -0.067 0.000 0.922 120 M CB 1.775 34.369 32.600 -0.010 0.000 1.600 120 M HN 0.496 nan 8.290 nan 0.000 0.433 121 V N 4.787 124.648 119.914 -0.088 0.000 2.588 121 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 121 V C -1.161 174.959 176.094 0.043 0.000 1.042 121 V CA -0.747 61.486 62.300 -0.112 0.000 0.877 121 V CB 1.951 33.649 31.823 -0.209 0.000 0.996 121 V HN 0.756 nan 8.190 nan 0.000 0.425 122 F N 5.139 124.979 119.950 -0.183 0.000 2.420 122 F HA 0.791 5.318 4.527 -0.000 0.000 0.342 122 F C -1.012 174.610 175.800 -0.297 0.000 1.113 122 F CA -0.590 57.395 58.000 -0.026 0.000 1.059 122 F CB 0.925 39.954 39.000 0.049 0.000 1.128 122 F HN 0.367 nan 8.300 nan 0.000 0.475 123 F N 4.879 124.449 119.950 -0.633 0.000 2.532 123 F HA 0.520 5.047 4.527 -0.000 0.000 0.321 123 F C -0.480 174.821 175.800 -0.831 0.000 1.089 123 F CA -0.960 56.699 58.000 -0.569 0.000 0.926 123 F CB 2.106 40.927 39.000 -0.298 0.000 1.168 123 F HN 0.312 nan 8.300 nan 0.000 0.459 124 K N 3.473 123.596 120.400 -0.462 0.000 2.507 124 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 124 K C -1.600 174.831 176.600 -0.283 0.000 0.943 124 K CA -0.822 55.302 56.287 -0.271 0.000 0.794 124 K CB 1.843 34.306 32.500 -0.061 0.000 1.188 124 K HN 0.779 nan 8.250 nan 0.000 0.428 125 K N 0.902 121.236 120.400 -0.110 0.000 2.469 125 K HA 0.510 4.830 4.320 -0.000 0.000 0.254 125 K C -1.309 175.374 176.600 0.139 0.000 0.939 125 K CA -1.003 55.288 56.287 0.008 0.000 0.812 125 K CB 2.126 34.696 32.500 0.117 0.000 1.301 125 K HN 0.134 nan 8.250 nan 0.000 0.433 126 V N 1.653 121.654 119.914 0.145 0.000 2.334 126 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 126 V C -0.784 175.417 176.094 0.178 0.000 1.016 126 V CA -0.568 61.815 62.300 0.137 0.000 0.832 126 V CB 1.047 32.921 31.823 0.085 0.000 0.999 126 V HN 0.850 nan 8.190 nan 0.000 0.439 127 S N 4.300 120.141 115.700 0.234 0.000 2.519 127 S HA 0.446 4.915 4.470 -0.000 0.000 0.309 127 S C 0.050 174.764 174.600 0.191 0.000 1.100 127 S CA -0.484 57.850 58.200 0.223 0.000 1.059 127 S CB 0.986 64.336 63.200 0.249 0.000 1.008 127 S HN 0.752 nan 8.310 nan 0.000 0.478 128 Q N 2.808 122.688 119.800 0.134 0.000 2.453 128 Q HA -0.253 4.087 4.340 -0.000 0.000 0.294 128 Q C 0.108 176.152 176.000 0.073 0.000 1.295 128 Q CA 1.221 57.083 55.803 0.098 0.000 0.853 128 Q CB -2.677 26.122 28.738 0.101 0.000 1.193 128 Q HN 1.030 nan 8.270 nan 0.000 0.461 129 N N -1.280 117.459 118.700 0.065 0.000 2.708 129 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 129 N C -0.492 175.018 175.510 -0.001 0.000 1.123 129 N CA 1.349 54.420 53.050 0.034 0.000 0.739 129 N CB -0.449 38.053 38.487 0.025 0.000 1.113 129 N HN 0.442 nan 8.380 nan 0.000 0.561 130 R N 0.830 121.324 120.500 -0.011 0.000 2.445 130 R HA 0.318 4.658 4.340 -0.000 0.000 0.308 130 R C -0.420 175.740 176.300 -0.234 0.000 0.961 130 R CA -0.619 55.387 56.100 -0.156 0.000 0.862 130 R CB 1.503 31.670 30.300 -0.220 0.000 1.144 130 R HN 0.186 nan 8.270 nan 0.000 0.447 131 E N 3.429 123.476 120.200 -0.254 0.000 2.044 131 E HA 0.125 4.475 4.350 -0.000 0.000 0.282 131 E C -1.151 175.332 176.600 -0.195 0.000 1.031 131 E CA -0.348 55.972 56.400 -0.133 0.000 0.824 131 E CB 0.486 30.159 29.700 -0.045 0.000 1.076 131 E HN 0.411 nan 8.360 nan 0.000 0.395 132 Y N 3.983 124.327 120.300 0.074 0.000 2.387 132 Y HA 0.407 4.957 4.550 0.000 0.000 0.330 132 Y C -0.112 175.846 175.900 0.097 0.000 1.133 132 Y CA -0.818 57.314 58.100 0.053 0.000 1.152 132 Y CB 0.926 39.377 38.460 -0.015 0.000 1.215 132 Y HN 0.400 nan 8.280 nan 0.000 0.466 133 F N 0.324 120.298 119.950 0.039 0.000 2.599 133 F HA 0.853 5.380 4.527 -0.000 0.000 0.311 133 F C -1.529 174.210 175.800 -0.102 0.000 1.076 133 F CA -1.615 56.299 58.000 -0.145 0.000 0.937 133 F CB 1.806 40.703 39.000 -0.172 0.000 1.282 133 F HN 0.431 nan 8.300 nan 0.000 0.460 134 K N 1.778 122.080 120.400 -0.164 0.000 2.532 134 K HA 0.820 5.140 4.320 -0.000 0.000 0.265 134 K C -2.168 174.503 176.600 0.119 0.000 0.948 134 K CA -0.902 55.325 56.287 -0.100 0.000 0.842 134 K CB 2.607 35.057 32.500 -0.083 0.000 1.392 134 K HN 0.630 nan 8.250 nan 0.000 0.436 135 I N 0.832 121.545 120.570 0.238 0.000 2.474 135 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 135 I C -0.494 175.878 176.117 0.424 0.000 1.005 135 I CA -0.408 61.152 61.300 0.433 0.000 1.113 135 I CB 2.262 40.577 38.000 0.524 0.000 1.289 135 I HN 0.676 nan 8.210 nan 0.000 0.436 136 T N 6.296 121.033 114.554 0.304 0.000 2.807 136 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 136 T C -0.972 173.558 174.700 -0.282 0.000 0.993 136 T CA -0.502 61.585 62.100 -0.021 0.000 0.970 136 T CB 0.853 69.676 68.868 -0.076 0.000 0.950 136 T HN 0.409 nan 8.240 nan 0.000 0.441 137 L N 5.575 126.474 121.223 -0.539 0.000 2.277 137 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 137 L C -1.263 175.490 176.870 -0.196 0.000 1.028 137 L CA -0.718 53.796 54.840 -0.543 0.000 0.835 137 L CB 0.286 41.706 42.059 -1.065 0.000 1.215 137 L HN 0.636 nan 8.230 nan 0.000 0.425 138 Y N 2.615 122.852 120.300 -0.105 0.000 2.323 138 Y HA 0.619 5.169 4.550 -0.000 0.000 0.331 138 Y C 0.809 176.845 175.900 0.227 0.000 1.092 138 Y CA -1.189 56.907 58.100 -0.006 0.000 1.150 138 Y CB 2.015 40.236 38.460 -0.397 0.000 1.200 138 Y HN 0.530 nan 8.280 nan 0.000 0.472 139 G N 2.526 111.666 108.800 0.567 0.000 2.542 139 G HA2 0.398 4.358 3.960 -0.000 0.000 0.311 139 G HA3 0.398 4.358 3.960 -0.000 0.000 0.311 139 G C 0.170 175.362 174.900 0.487 0.000 1.298 139 G CA -0.855 44.551 45.100 0.510 0.000 0.973 139 G HN 0.607 nan 8.290 nan 0.000 0.487 140 R N -0.039 120.616 120.500 0.259 0.000 2.236 140 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 140 R C 1.261 177.677 176.300 0.193 0.000 1.036 140 R CA 1.029 57.114 56.100 -0.026 0.000 1.001 140 R CB -0.070 30.074 30.300 -0.259 0.000 0.896 140 R HN 0.643 nan 8.270 nan 0.000 0.464 141 T N -2.442 112.236 114.554 0.207 0.000 2.938 141 T HA 0.310 4.660 4.350 -0.000 0.000 0.285 141 T C 0.728 175.414 174.700 -0.024 0.000 1.028 141 T CA -0.931 61.228 62.100 0.098 0.000 1.005 141 T CB 2.156 71.036 68.868 0.019 0.000 1.157 141 T HN -0.157 nan 8.240 nan 0.000 0.550 142 K N -0.047 120.148 120.400 -0.342 0.000 2.486 142 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 142 K C 0.217 176.753 176.600 -0.106 0.000 1.033 142 K CA 0.377 56.449 56.287 -0.358 0.000 1.004 142 K CB 0.218 32.445 32.500 -0.455 0.000 0.798 142 K HN 0.507 nan 8.250 nan 0.000 0.495 143 E N 0.569 120.740 120.200 -0.047 0.000 2.256 143 E HA 0.523 4.873 4.350 -0.000 0.000 0.267 143 E C -0.671 175.955 176.600 0.042 0.000 0.892 143 E CA -0.693 55.704 56.400 -0.004 0.000 0.775 143 E CB 2.431 32.120 29.700 -0.020 0.000 1.207 143 E HN 0.101 nan 8.360 nan 0.000 0.420 144 L N 0.651 121.903 121.223 0.048 0.000 2.327 144 L HA 0.630 4.970 4.340 -0.000 0.000 0.258 144 L C 0.669 177.557 176.870 0.031 0.000 1.024 144 L CA -1.167 53.711 54.840 0.065 0.000 0.825 144 L CB 2.639 44.752 42.059 0.091 0.000 1.386 144 L HN 0.789 nan 8.230 nan 0.000 0.417 145 T N -2.555 112.018 114.554 0.032 0.000 2.856 145 T HA 0.066 4.416 4.350 -0.000 0.000 0.306 145 T C 1.063 175.762 174.700 -0.002 0.000 1.062 145 T CA -0.359 61.748 62.100 0.013 0.000 1.083 145 T CB 1.094 69.973 68.868 0.019 0.000 0.984 145 T HN 0.552 nan 8.240 nan 0.000 0.542 146 S N 0.255 115.947 115.700 -0.014 0.000 2.383 146 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 146 S C 1.887 176.489 174.600 0.003 0.000 1.030 146 S CA 1.450 59.636 58.200 -0.023 0.000 1.002 146 S CB -0.526 62.659 63.200 -0.025 0.000 0.829 146 S HN 0.926 nan 8.310 nan 0.000 0.467 147 E N 1.022 121.226 120.200 0.007 0.000 2.058 147 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 147 E C 1.948 178.558 176.600 0.016 0.000 0.997 147 E CA 1.074 57.482 56.400 0.013 0.000 0.801 147 E CB -0.187 29.516 29.700 0.006 0.000 0.746 147 E HN 0.437 nan 8.360 nan 0.000 0.450 148 L N 0.362 121.580 121.223 -0.009 0.000 2.046 148 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 148 L C 3.045 179.976 176.870 0.102 0.000 1.077 148 L CA 1.856 56.678 54.840 -0.031 0.000 0.747 148 L CB -0.712 41.277 42.059 -0.117 0.000 0.896 148 L HN 0.185 nan 8.230 nan 0.000 0.432 149 K N -0.187 120.292 120.400 0.132 0.000 2.026 149 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 149 K C 1.934 178.739 176.600 0.340 0.000 1.048 149 K CA 1.543 58.003 56.287 0.288 0.000 0.929 149 K CB -0.724 31.817 32.500 0.069 0.000 0.713 149 K HN 0.290 nan 8.250 nan 0.000 0.439 150 E N 0.529 120.834 120.200 0.174 0.000 2.110 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 150 E C 2.077 178.774 176.600 0.162 0.000 0.988 150 E CA 1.406 57.896 56.400 0.151 0.000 0.804 150 E CB -0.360 29.386 29.700 0.078 0.000 0.745 150 E HN 0.629 nan 8.360 nan 0.000 0.458 151 N N 0.453 119.243 118.700 0.151 0.000 2.120 151 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 151 N C 1.628 177.278 175.510 0.233 0.000 1.024 151 N CA 0.929 54.065 53.050 0.144 0.000 0.852 151 N CB -0.377 38.160 38.487 0.082 0.000 1.003 151 N HN 0.146 nan 8.380 nan 0.000 0.424 152 F N 0.538 120.576 119.950 0.145 0.000 2.134 152 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 152 F C 1.919 177.845 175.800 0.209 0.000 1.097 152 F CA 1.090 59.207 58.000 0.195 0.000 1.264 152 F CB -0.110 38.996 39.000 0.177 0.000 1.001 152 F HN 0.044 nan 8.300 nan 0.000 0.479 153 I N 0.229 120.859 120.570 0.099 0.000 2.179 153 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 153 I C 2.611 178.708 176.117 -0.033 0.000 1.088 153 I CA 1.308 62.596 61.300 -0.019 0.000 1.357 153 I CB -0.541 37.558 38.000 0.166 0.000 1.051 153 I HN 0.083 nan 8.210 nan 0.000 0.409 154 R N -0.001 120.533 120.500 0.056 0.000 2.083 154 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 154 R C 2.376 178.718 176.300 0.070 0.000 1.137 154 R CA 1.947 58.083 56.100 0.060 0.000 0.951 154 R CB -0.489 29.864 30.300 0.088 0.000 0.851 154 R HN 0.249 nan 8.270 nan 0.000 0.434 155 F N 1.275 121.190 119.950 -0.058 0.000 2.146 155 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 155 F C 2.288 178.030 175.800 -0.096 0.000 1.096 155 F CA 1.456 59.422 58.000 -0.058 0.000 1.275 155 F CB -0.403 38.590 39.000 -0.013 0.000 1.008 155 F HN -0.127 nan 8.300 nan 0.000 0.480 156 S N 0.415 115.933 115.700 -0.304 0.000 2.359 156 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 156 S C 1.943 176.398 174.600 -0.242 0.000 1.035 156 S CA 1.620 59.591 58.200 -0.383 0.000 1.018 156 S CB -0.345 62.547 63.200 -0.513 0.000 0.876 156 S HN 0.384 nan 8.310 nan 0.000 0.448 157 K N 1.360 121.660 120.400 -0.167 0.000 2.097 157 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 157 K C 2.497 179.029 176.600 -0.112 0.000 1.049 157 K CA 1.482 57.708 56.287 -0.102 0.000 0.933 157 K CB -0.292 32.175 32.500 -0.055 0.000 0.717 157 K HN 0.482 nan 8.250 nan 0.000 0.442 158 S N 0.959 116.574 115.700 -0.143 0.000 2.447 158 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 158 S C 1.646 176.121 174.600 -0.209 0.000 1.006 158 S CA 0.733 58.848 58.200 -0.141 0.000 0.957 158 S CB -0.292 62.853 63.200 -0.092 0.000 0.773 158 S HN 0.225 nan 8.310 nan 0.000 0.507 159 L N 0.839 121.891 121.223 -0.284 0.000 2.611 159 L HA 0.355 4.694 4.340 -0.000 0.000 0.229 159 L C 1.676 178.476 176.870 -0.116 0.000 1.137 159 L CA 0.298 54.984 54.840 -0.257 0.000 0.901 159 L CB -0.663 41.226 42.059 -0.283 0.000 1.098 159 L HN 0.597 nan 8.230 nan 0.000 0.456 160 G N 0.675 109.424 108.800 -0.085 0.000 2.131 160 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 160 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 160 G C -0.002 174.887 174.900 -0.019 0.000 0.990 160 G CA -0.394 44.679 45.100 -0.045 0.000 0.671 160 G HN 0.217 nan 8.290 nan 0.000 0.521 161 L N 2.109 123.320 121.223 -0.021 0.000 2.275 161 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 161 L C -1.377 175.469 176.870 -0.040 0.000 1.046 161 L CA -2.156 52.653 54.840 -0.051 0.000 0.805 161 L CB 1.362 43.393 42.059 -0.047 0.000 1.193 161 L HN -0.014 nan 8.230 nan 0.000 0.426 162 P HA 0.114 nan 4.420 nan 0.000 0.276 162 P C 0.125 177.463 177.300 0.062 0.000 1.261 162 P CA -0.451 62.666 63.100 0.028 0.000 0.800 162 P CB 1.006 32.737 31.700 0.052 0.000 1.066 163 E N 1.126 121.358 120.200 0.053 0.000 2.171 163 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 163 E C 1.420 178.059 176.600 0.066 0.000 0.997 163 E CA 1.312 57.747 56.400 0.059 0.000 0.810 163 E CB -0.473 29.264 29.700 0.061 0.000 0.738 163 E HN 0.565 nan 8.360 nan 0.000 0.467 164 N N 0.404 119.146 118.700 0.070 0.000 2.512 164 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 164 N C 1.015 176.487 175.510 -0.064 0.000 1.073 164 N CA 0.831 53.891 53.050 0.018 0.000 0.911 164 N CB -0.459 38.033 38.487 0.009 0.000 0.964 164 N HN 0.339 nan 8.380 nan 0.000 0.447 165 H N -0.237 118.812 119.070 -0.034 0.000 2.520 165 H HA 0.357 4.913 4.556 -0.000 0.000 0.284 165 H C -0.124 175.155 175.328 -0.081 0.000 1.037 165 H CA -0.164 55.846 56.048 -0.063 0.000 1.168 165 H CB 0.869 30.580 29.762 -0.084 0.000 1.497 165 H HN 0.175 nan 8.280 nan 0.000 0.547 166 I N 1.652 122.228 120.570 0.009 0.000 2.382 166 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 166 I C -0.499 175.578 176.117 -0.066 0.000 1.002 166 I CA -0.609 60.657 61.300 -0.056 0.000 1.135 166 I CB 2.303 40.257 38.000 -0.076 0.000 1.288 166 I HN -0.251 nan 8.210 nan 0.000 0.448 167 V N 6.438 126.270 119.914 -0.137 0.000 2.680 167 V HA 0.455 4.575 4.120 -0.000 0.000 0.309 167 V C -0.888 175.030 176.094 -0.294 0.000 1.052 167 V CA -0.594 61.648 62.300 -0.097 0.000 0.908 167 V CB 2.341 34.149 31.823 -0.025 0.000 1.001 167 V HN 0.394 nan 8.190 nan 0.000 0.431 168 F N 4.115 124.125 119.950 0.101 0.000 2.359 168 F HA 0.476 5.003 4.527 -0.000 0.000 0.369 168 F C -2.116 173.714 175.800 0.051 0.000 1.084 168 F CA -2.195 55.849 58.000 0.073 0.000 1.096 168 F CB 1.223 40.266 39.000 0.071 0.000 1.335 168 F HN 0.301 nan 8.300 nan 0.000 0.457 169 P HA -0.071 nan 4.420 nan 0.000 0.264 169 P C -0.232 177.138 177.300 0.117 0.000 1.183 169 P CA 0.052 63.224 63.100 0.120 0.000 0.763 169 P CB 0.872 32.629 31.700 0.094 0.000 0.807 170 V N 6.369 126.344 119.914 0.102 0.000 2.521 170 V HA 0.170 4.290 4.120 -0.000 0.000 0.286 170 V C -2.082 174.048 176.094 0.059 0.000 1.034 170 V CA -2.009 60.337 62.300 0.076 0.000 1.045 170 V CB 0.294 32.158 31.823 0.067 0.000 0.974 170 V HN 0.490 nan 8.190 nan 0.000 0.480 171 P HA 0.242 nan 4.420 nan 0.000 0.265 171 P C -0.478 176.821 177.300 -0.002 0.000 1.193 171 P CA 0.434 63.527 63.100 -0.012 0.000 0.765 171 P CB 0.287 31.955 31.700 -0.052 0.000 0.823 172 I N -1.074 119.493 120.570 -0.004 0.000 3.174 172 I HA 0.523 4.693 4.170 -0.000 0.000 0.313 172 I C -0.176 175.912 176.117 -0.048 0.000 1.155 172 I CA -0.832 60.461 61.300 -0.011 0.000 0.977 172 I CB 2.454 40.472 38.000 0.031 0.000 1.248 172 I HN -0.010 nan 8.210 nan 0.000 0.453 173 D N 0.514 120.865 120.400 -0.083 0.000 2.388 173 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 173 D C 0.090 176.311 176.300 -0.132 0.000 1.035 173 D CA 0.659 54.606 54.000 -0.088 0.000 0.875 173 D CB 0.320 41.070 40.800 -0.083 0.000 0.984 173 D HN 0.540 nan 8.370 nan 0.000 0.508 174 Q N -0.230 119.408 119.800 -0.269 0.000 2.311 174 Q HA 0.174 4.514 4.340 -0.000 0.000 0.272 174 Q C 0.977 176.826 176.000 -0.250 0.000 1.012 174 Q CA 0.064 55.605 55.803 -0.437 0.000 0.891 174 Q CB 0.924 28.952 28.738 -1.184 0.000 1.201 174 Q HN 0.147 nan 8.270 nan 0.000 0.391 175 c N 0.174 118.691 118.600 -0.138 0.000 5.885 175 c HA -0.329 4.241 4.570 -0.000 0.000 0.328 175 c C 1.847 175.959 174.090 0.036 0.000 2.432 175 c CA 1.065 57.381 56.329 -0.021 0.000 2.196 175 c CB -2.330 40.178 42.510 -0.004 0.000 3.235 175 c HN 1.023 nan 8.230 nan 0.000 0.261 176 I N 0.151 120.759 120.570 0.063 0.000 2.830 176 I HA 0.114 4.284 4.170 -0.000 0.000 0.263 176 I C 0.604 176.824 176.117 0.173 0.000 1.230 176 I CA 1.452 62.835 61.300 0.139 0.000 1.480 176 I CB -0.383 37.760 38.000 0.239 0.000 1.095 176 I HN 0.433 nan 8.210 nan 0.000 0.455 177 D N 0.000 120.476 120.400 0.127 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.070 54.000 0.116 0.000 0.868 177 D CB 0.000 40.846 40.800 0.077 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683