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 3o4a_1_A DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDQ HIQFQISPEG GGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD QHIQFQISPE GGGEVLLKST ETGXXXQYLR DATA SEQUENCE INPDGTVDGX XXRDRSDQHI QFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.326 177.300 0.044 0.000 1.155 11 P CA 0.000 63.115 63.100 0.026 0.000 0.800 11 P CB 0.000 31.700 31.700 0.000 0.000 0.726 12 V N -1.733 118.231 119.914 0.084 0.000 3.046 12 V HA 0.807 4.927 4.120 0.000 0.000 0.316 12 V C -0.846 175.337 176.094 0.147 0.000 1.104 12 V CA -0.838 61.517 62.300 0.091 0.000 1.006 12 V CB 1.718 33.585 31.823 0.074 0.000 1.058 12 V HN 0.440 nan 8.190 nan 0.000 0.440 13 L N 2.374 123.677 121.223 0.135 0.000 2.331 13 L HA 0.621 4.961 4.340 0.000 0.000 0.275 13 L C -0.780 176.213 176.870 0.206 0.000 1.022 13 L CA -0.670 54.292 54.840 0.202 0.000 0.812 13 L CB 1.809 43.952 42.059 0.139 0.000 1.257 13 L HN 0.513 nan 8.230 nan 0.000 0.435 14 L N 3.163 124.524 121.223 0.228 0.000 2.318 14 L HA 0.473 4.813 4.340 0.000 0.000 0.277 14 L C -0.360 176.722 176.870 0.353 0.000 1.008 14 L CA -0.313 54.606 54.840 0.132 0.000 0.846 14 L CB 1.426 43.315 42.059 -0.283 0.000 1.220 14 L HN 0.527 nan 8.230 nan 0.000 0.423 15 K N 2.229 122.818 120.400 0.315 0.000 2.274 15 K HA 0.339 4.659 4.320 0.000 0.000 0.262 15 K C -0.099 176.445 176.600 -0.093 0.000 0.961 15 K CA -0.394 55.920 56.287 0.044 0.000 0.833 15 K CB 1.853 34.272 32.500 -0.135 0.000 1.102 15 K HN 0.455 nan 8.250 nan 0.000 0.436 16 S N 2.776 118.286 115.700 -0.316 0.000 2.481 16 S HA -0.024 4.446 4.470 0.000 0.000 0.282 16 S C 1.236 175.637 174.600 -0.331 0.000 1.243 16 S CA 0.109 57.979 58.200 -0.550 0.000 1.078 16 S CB 0.518 63.471 63.200 -0.412 0.000 0.916 16 S HN 0.748 nan 8.310 nan 0.000 0.495 17 T N 2.365 116.741 114.554 -0.296 0.000 2.904 17 T HA 0.027 4.377 4.350 0.000 0.000 0.267 17 T C 1.319 175.923 174.700 -0.160 0.000 1.059 17 T CA 0.628 62.618 62.100 -0.183 0.000 1.137 17 T CB -0.237 68.549 68.868 -0.137 0.000 0.879 17 T HN 0.641 nan 8.240 nan 0.000 0.467 18 E N 1.464 121.558 120.200 -0.176 0.000 2.208 18 E HA -0.030 4.320 4.350 0.000 0.000 0.193 18 E C 2.344 178.895 176.600 -0.083 0.000 0.988 18 E CA 1.677 57.994 56.400 -0.138 0.000 0.828 18 E CB -0.143 29.438 29.700 -0.200 0.000 0.763 18 E HN 0.879 nan 8.360 nan 0.000 0.478 19 T N -4.584 109.918 114.554 -0.086 0.000 2.975 19 T HA 0.324 4.674 4.350 0.000 0.000 0.257 19 T C 1.478 176.118 174.700 -0.101 0.000 1.003 19 T CA 0.689 62.753 62.100 -0.060 0.000 0.932 19 T CB 0.786 69.638 68.868 -0.027 0.000 1.087 19 T HN 0.160 nan 8.240 nan 0.000 0.512 20 G N 1.561 110.264 108.800 -0.161 0.000 2.162 20 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 20 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 20 G C -0.178 174.531 174.900 -0.318 0.000 0.976 20 G CA 0.193 45.161 45.100 -0.219 0.000 0.655 20 G HN 0.701 nan 8.290 nan 0.000 0.533 21 Q N -0.543 119.109 119.800 -0.246 0.000 2.261 21 Q HA 0.547 4.887 4.340 0.000 0.000 0.252 21 Q C -0.424 175.435 176.000 -0.235 0.000 0.915 21 Q CA -0.509 55.181 55.803 -0.187 0.000 0.915 21 Q CB 0.818 29.523 28.738 -0.054 0.000 1.204 21 Q HN 0.466 nan 8.270 nan 0.000 0.421 22 Y N 1.127 121.478 120.300 0.086 0.000 2.299 22 Y HA 0.204 4.754 4.550 0.000 0.000 0.326 22 Y C 0.364 176.370 175.900 0.176 0.000 1.164 22 Y CA -0.654 57.527 58.100 0.136 0.000 1.234 22 Y CB 0.654 39.190 38.460 0.127 0.000 1.219 22 Y HN 0.403 nan 8.280 nan 0.000 0.497 23 L N 4.262 125.715 121.223 0.383 0.000 2.453 23 L HA 0.246 4.587 4.340 0.000 0.000 0.272 23 L C 0.147 177.282 176.870 0.441 0.000 1.182 23 L CA 0.220 55.268 54.840 0.347 0.000 0.858 23 L CB 0.567 42.748 42.059 0.203 0.000 1.120 23 L HN 0.621 nan 8.230 nan 0.000 0.474 24 R N 4.303 124.996 120.500 0.323 0.000 2.532 24 R HA 0.524 4.864 4.340 0.000 0.000 0.297 24 R C -1.259 175.138 176.300 0.162 0.000 0.984 24 R CA -0.566 55.670 56.100 0.226 0.000 0.884 24 R CB 1.207 31.604 30.300 0.162 0.000 1.182 24 R HN 0.555 nan 8.270 nan 0.000 0.442 25 I N 4.543 125.154 120.570 0.069 0.000 2.312 25 I HA 0.240 4.410 4.170 0.000 0.000 0.290 25 I C -0.127 175.945 176.117 -0.075 0.000 1.008 25 I CA -0.914 60.394 61.300 0.012 0.000 1.226 25 I CB 1.266 39.256 38.000 -0.016 0.000 1.371 25 I HN 0.527 nan 8.210 nan 0.000 0.468 26 N N 8.071 126.711 118.700 -0.101 0.000 2.513 26 N HA 0.201 4.941 4.740 0.000 0.000 0.274 26 N C -1.780 173.602 175.510 -0.214 0.000 1.189 26 N CA -1.463 51.444 53.050 -0.239 0.000 0.975 26 N CB 0.899 39.289 38.487 -0.162 0.000 1.157 26 N HN 0.268 nan 8.380 nan 0.000 0.465 27 P HA -0.123 nan 4.420 nan 0.000 0.221 27 P C 0.489 177.735 177.300 -0.090 0.000 1.145 27 P CA 1.191 64.196 63.100 -0.157 0.000 0.795 27 P CB 0.124 31.736 31.700 -0.147 0.000 0.775 28 D N -1.911 118.437 120.400 -0.087 0.000 2.349 28 D HA 0.060 4.700 4.640 0.000 0.000 0.224 28 D C 1.471 177.753 176.300 -0.029 0.000 1.029 28 D CA 0.688 54.659 54.000 -0.047 0.000 0.879 28 D CB -0.888 39.887 40.800 -0.041 0.000 0.906 28 D HN 0.232 nan 8.370 nan 0.000 0.528 29 G N -0.014 108.767 108.800 -0.031 0.000 2.217 29 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 29 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 29 G C 0.551 175.457 174.900 0.010 0.000 0.990 29 G CA 0.431 45.529 45.100 -0.004 0.000 0.627 29 G HN 0.792 nan 8.290 nan 0.000 0.522 30 T N -1.288 113.265 114.554 -0.002 0.000 2.868 30 T HA 0.629 4.979 4.350 0.000 0.000 0.292 30 T C -0.026 174.690 174.700 0.027 0.000 1.028 30 T CA -0.033 62.075 62.100 0.014 0.000 1.059 30 T CB 2.559 71.430 68.868 0.005 0.000 0.991 30 T HN 0.916 nan 8.240 nan 0.000 0.531 31 V N 3.441 123.386 119.914 0.052 0.000 2.531 31 V HA 0.606 4.726 4.120 0.000 0.000 0.301 31 V C -0.809 175.334 176.094 0.082 0.000 1.034 31 V CA -0.715 61.635 62.300 0.083 0.000 0.865 31 V CB 1.534 33.425 31.823 0.112 0.000 0.995 31 V HN 1.231 nan 8.190 nan 0.000 0.424 32 D N 2.961 123.417 120.400 0.095 0.000 2.812 32 D HA 0.638 5.278 4.640 0.000 0.000 0.318 32 D C -0.177 176.193 176.300 0.117 0.000 1.234 32 D CA -0.429 53.623 54.000 0.087 0.000 0.989 32 D CB 1.761 42.596 40.800 0.058 0.000 1.442 32 D HN 0.673 nan 8.370 nan 0.000 0.537 33 G N -1.716 107.143 108.800 0.098 0.000 2.453 33 G HA2 0.556 4.516 3.960 0.000 0.000 0.323 33 G HA3 0.556 4.516 3.960 0.000 0.000 0.323 33 G C -1.112 173.852 174.900 0.107 0.000 1.198 33 G CA -0.531 44.638 45.100 0.115 0.000 0.959 33 G HN 0.541 nan 8.290 nan 0.000 0.482 34 T N -0.603 114.039 114.554 0.146 0.000 2.894 34 T HA 0.436 4.786 4.350 0.000 0.000 0.309 34 T C 0.350 175.166 174.700 0.194 0.000 1.208 34 T CA -0.680 61.506 62.100 0.143 0.000 1.016 34 T CB 1.598 70.553 68.868 0.145 0.000 1.192 34 T HN 0.395 nan 8.240 nan 0.000 0.491 35 R N 1.367 121.956 120.500 0.149 0.000 2.427 35 R HA 0.190 4.530 4.340 0.000 0.000 0.262 35 R C -0.455 175.977 176.300 0.219 0.000 0.943 35 R CA -0.258 55.948 56.100 0.178 0.000 1.081 35 R CB 0.228 30.573 30.300 0.075 0.000 1.166 35 R HN 0.458 nan 8.270 nan 0.000 0.534 36 D N 0.668 121.177 120.400 0.182 0.000 2.380 36 D HA 0.058 4.698 4.640 0.000 0.000 0.230 36 D C 0.919 177.253 176.300 0.057 0.000 1.154 36 D CA -0.168 53.897 54.000 0.107 0.000 0.859 36 D CB 0.810 41.652 40.800 0.070 0.000 1.045 36 D HN -0.215 nan 8.370 nan 0.000 0.495 37 R N 2.050 122.563 120.500 0.022 0.000 2.189 37 R HA -0.005 4.335 4.340 0.000 0.000 0.223 37 R C 1.141 177.372 176.300 -0.115 0.000 1.092 37 R CA 0.456 56.484 56.100 -0.120 0.000 0.989 37 R CB -0.139 30.125 30.300 -0.060 0.000 0.876 37 R HN 0.330 nan 8.270 nan 0.000 0.457 38 S N 0.665 116.332 115.700 -0.055 0.000 2.593 38 S HA -0.012 4.458 4.470 0.000 0.000 0.217 38 S C 0.381 174.946 174.600 -0.059 0.000 0.966 38 S CA -0.312 57.855 58.200 -0.055 0.000 0.914 38 S CB 0.050 63.231 63.200 -0.031 0.000 0.776 38 S HN 0.240 nan 8.310 nan 0.000 0.523 39 D N 2.068 122.439 120.400 -0.049 0.000 2.493 39 D HA -0.037 4.603 4.640 0.000 0.000 0.240 39 D C 0.619 176.865 176.300 -0.090 0.000 1.142 39 D CA 0.261 54.246 54.000 -0.026 0.000 0.872 39 D CB 0.665 41.480 40.800 0.025 0.000 1.173 39 D HN 0.170 nan 8.370 nan 0.000 0.467 40 Q N 2.595 122.308 119.800 -0.145 0.000 2.482 40 Q HA -0.087 4.253 4.340 0.000 0.000 0.209 40 Q C 0.283 175.917 176.000 -0.610 0.000 0.961 40 Q CA 0.777 56.359 55.803 -0.367 0.000 0.945 40 Q CB -0.025 28.440 28.738 -0.455 0.000 1.012 40 Q HN 0.592 nan 8.270 nan 0.000 0.515 41 H N -0.664 118.358 119.070 -0.081 0.000 2.767 41 H HA 0.212 4.768 4.556 0.000 0.000 0.260 41 H C 1.320 176.560 175.328 -0.146 0.000 1.172 41 H CA -0.115 55.862 56.048 -0.117 0.000 1.048 41 H CB 0.383 30.094 29.762 -0.084 0.000 1.697 41 H HN 0.177 nan 8.280 nan 0.000 0.606 42 I N -2.262 118.282 120.570 -0.044 0.000 3.956 42 I HA 0.211 4.381 4.170 0.000 0.000 0.333 42 I C -0.007 176.107 176.117 -0.005 0.000 1.302 42 I CA -0.110 61.204 61.300 0.024 0.000 1.122 42 I CB 0.246 38.274 38.000 0.047 0.000 1.013 42 I HN -0.029 nan 8.210 nan 0.000 0.405 43 Q N 1.632 121.342 119.800 -0.150 0.000 2.286 43 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 43 Q C -1.399 174.442 176.000 -0.264 0.000 0.941 43 Q CA -0.064 55.677 55.803 -0.104 0.000 0.912 43 Q CB 1.388 30.056 28.738 -0.116 0.000 1.192 43 Q HN 0.253 nan 8.270 nan 0.000 0.410 44 F N 0.643 120.576 119.950 -0.028 0.000 2.579 44 F HA 0.325 4.852 4.527 0.000 0.000 0.324 44 F C 0.033 175.818 175.800 -0.026 0.000 1.058 44 F CA -0.824 57.157 58.000 -0.031 0.000 0.944 44 F CB 1.941 40.918 39.000 -0.037 0.000 1.245 44 F HN 0.370 nan 8.300 nan 0.000 0.477 45 Q N 2.437 122.341 119.800 0.173 0.000 2.316 45 Q HA 0.591 4.931 4.340 0.000 0.000 0.264 45 Q C -1.410 174.671 176.000 0.135 0.000 0.987 45 Q CA -0.537 55.333 55.803 0.113 0.000 0.852 45 Q CB 1.452 30.226 28.738 0.060 0.000 1.287 45 Q HN 0.643 nan 8.270 nan 0.000 0.448 46 I N 3.370 123.995 120.570 0.092 0.000 2.315 46 I HA 0.273 4.443 4.170 0.000 0.000 0.291 46 I C -0.223 175.940 176.117 0.076 0.000 1.006 46 I CA -0.343 60.999 61.300 0.071 0.000 1.265 46 I CB 1.369 39.386 38.000 0.028 0.000 1.387 46 I HN 0.603 nan 8.210 nan 0.000 0.475 47 S N 6.377 122.136 115.700 0.098 0.000 2.542 47 S HA 0.689 5.160 4.470 0.000 0.000 0.293 47 S C -2.867 171.776 174.600 0.071 0.000 1.089 47 S CA -1.809 56.444 58.200 0.088 0.000 0.961 47 S CB 2.027 65.298 63.200 0.119 0.000 1.062 47 S HN 0.191 nan 8.310 nan 0.000 0.483 48 P HA 0.413 nan 4.420 nan 0.000 0.271 48 P C -0.915 176.401 177.300 0.027 0.000 1.216 48 P CA -0.045 63.077 63.100 0.036 0.000 0.776 48 P CB 0.397 32.113 31.700 0.027 0.000 0.881 49 E N 2.336 122.546 120.200 0.016 0.000 2.186 49 E HA 0.505 4.855 4.350 0.000 0.000 0.255 49 E C 0.608 177.202 176.600 -0.009 0.000 0.881 49 E CA -0.274 56.123 56.400 -0.005 0.000 0.752 49 E CB 0.099 29.789 29.700 -0.018 0.000 1.176 49 E HN 0.647 nan 8.360 nan 0.000 0.421 50 G N 3.262 112.056 108.800 -0.010 0.000 2.566 50 G HA2 -0.339 3.622 3.960 0.000 0.000 0.280 50 G HA3 -0.339 3.622 3.960 0.000 0.000 0.280 50 G C 0.822 175.720 174.900 -0.002 0.000 1.225 50 G CA 0.084 45.178 45.100 -0.009 0.000 0.966 50 G HN 0.954 nan 8.290 nan 0.000 0.560 51 G N -1.015 107.783 108.800 -0.003 0.000 2.595 51 G HA2 0.455 4.415 3.960 0.000 0.000 0.213 51 G HA3 0.455 4.415 3.960 0.000 0.000 0.213 51 G C 1.357 176.260 174.900 0.005 0.000 1.141 51 G CA 1.502 46.603 45.100 0.002 0.000 0.806 51 G HN 1.846 nan 8.290 nan 0.000 0.530 52 G N -0.571 108.232 108.800 0.004 0.000 3.274 52 G HA2 0.376 4.336 3.960 0.000 0.000 0.250 52 G HA3 0.376 4.336 3.960 0.000 0.000 0.250 52 G C 0.269 175.177 174.900 0.014 0.000 1.024 52 G CA -0.175 44.930 45.100 0.008 0.000 0.840 52 G HN 0.383 nan 8.290 nan 0.000 0.522 53 E N -0.353 119.855 120.200 0.013 0.000 2.264 53 E HA 0.615 4.965 4.350 0.000 0.000 0.260 53 E C -0.811 175.814 176.600 0.042 0.000 0.961 53 E CA -0.909 55.506 56.400 0.025 0.000 0.834 53 E CB 2.913 32.614 29.700 0.003 0.000 1.230 53 E HN 0.112 nan 8.360 nan 0.000 0.412 54 V N -1.520 118.442 119.914 0.079 0.000 3.102 54 V HA 0.617 4.737 4.120 0.000 0.000 0.312 54 V C -0.978 175.207 176.094 0.151 0.000 1.135 54 V CA -1.022 61.333 62.300 0.092 0.000 1.022 54 V CB 1.343 33.210 31.823 0.074 0.000 1.056 54 V HN 0.500 nan 8.190 nan 0.000 0.436 55 L N 2.297 123.606 121.223 0.143 0.000 2.331 55 L HA 0.632 4.972 4.340 0.000 0.000 0.275 55 L C -0.815 176.186 176.870 0.218 0.000 1.022 55 L CA -0.695 54.276 54.840 0.218 0.000 0.812 55 L CB 1.812 43.978 42.059 0.178 0.000 1.257 55 L HN 0.524 nan 8.230 nan 0.000 0.435 56 L N 3.232 124.596 121.223 0.235 0.000 2.318 56 L HA 0.483 4.823 4.340 0.000 0.000 0.277 56 L C -0.309 176.775 176.870 0.357 0.000 1.008 56 L CA -0.279 54.643 54.840 0.138 0.000 0.846 56 L CB 1.307 43.212 42.059 -0.257 0.000 1.220 56 L HN 0.521 nan 8.230 nan 0.000 0.423 57 K N 2.017 122.614 120.400 0.328 0.000 2.244 57 K HA 0.358 4.678 4.320 0.000 0.000 0.260 57 K C -0.165 176.405 176.600 -0.050 0.000 0.951 57 K CA -0.426 55.907 56.287 0.076 0.000 0.826 57 K CB 1.989 34.432 32.500 -0.096 0.000 1.108 57 K HN 0.457 nan 8.250 nan 0.000 0.433 58 S N 2.612 118.155 115.700 -0.262 0.000 2.498 58 S HA 0.003 4.473 4.470 0.000 0.000 0.281 58 S C 0.856 175.286 174.600 -0.283 0.000 1.265 58 S CA -0.083 57.840 58.200 -0.461 0.000 1.071 58 S CB 0.679 63.667 63.200 -0.355 0.000 0.894 58 S HN 0.687 nan 8.310 nan 0.000 0.491 59 T N 4.741 119.139 114.554 -0.260 0.000 2.746 59 T HA -0.063 4.287 4.350 0.000 0.000 0.267 59 T C 1.579 176.198 174.700 -0.135 0.000 1.039 59 T CA 1.205 63.211 62.100 -0.156 0.000 1.142 59 T CB -0.166 68.625 68.868 -0.128 0.000 0.866 59 T HN 0.677 nan 8.240 nan 0.000 0.444 60 E N 0.705 120.818 120.200 -0.144 0.000 2.230 60 E HA -0.025 4.325 4.350 0.000 0.000 0.192 60 E C 2.442 179.008 176.600 -0.057 0.000 0.987 60 E CA 1.338 57.677 56.400 -0.102 0.000 0.841 60 E CB -0.079 29.541 29.700 -0.134 0.000 0.783 60 E HN 0.707 nan 8.360 nan 0.000 0.481 61 T N -4.345 110.167 114.554 -0.070 0.000 2.959 61 T HA 0.306 4.656 4.350 0.000 0.000 0.254 61 T C 1.521 176.161 174.700 -0.100 0.000 1.003 61 T CA 0.777 62.843 62.100 -0.057 0.000 0.950 61 T CB 0.790 69.632 68.868 -0.043 0.000 1.090 61 T HN 0.166 nan 8.240 nan 0.000 0.503 62 G N 1.493 110.199 108.800 -0.155 0.000 2.184 62 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 62 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 62 G C -0.141 174.559 174.900 -0.333 0.000 0.975 62 G CA 0.241 45.209 45.100 -0.220 0.000 0.642 62 G HN 0.714 nan 8.290 nan 0.000 0.536 63 Q N -0.588 119.063 119.800 -0.248 0.000 2.293 63 Q HA 0.559 4.899 4.340 0.000 0.000 0.251 63 Q C -0.412 175.436 176.000 -0.253 0.000 0.930 63 Q CA -0.407 55.278 55.803 -0.197 0.000 0.893 63 Q CB 0.763 29.464 28.738 -0.062 0.000 1.215 63 Q HN 0.469 nan 8.270 nan 0.000 0.425 64 Y N 0.851 121.201 120.300 0.084 0.000 2.310 64 Y HA 0.228 4.778 4.550 0.000 0.000 0.326 64 Y C 0.031 176.032 175.900 0.168 0.000 1.151 64 Y CA -0.933 57.246 58.100 0.132 0.000 1.195 64 Y CB 0.691 39.226 38.460 0.124 0.000 1.210 64 Y HN 0.483 nan 8.280 nan 0.000 0.483 65 L N 4.356 125.805 121.223 0.377 0.000 2.453 65 L HA 0.260 4.600 4.340 0.000 0.000 0.272 65 L C -0.160 176.964 176.870 0.424 0.000 1.182 65 L CA 0.207 55.247 54.840 0.333 0.000 0.858 65 L CB 0.240 42.419 42.059 0.200 0.000 1.120 65 L HN 0.714 nan 8.230 nan 0.000 0.474 66 R N 5.365 126.053 120.500 0.314 0.000 2.575 66 R HA 0.572 4.912 4.340 0.000 0.000 0.293 66 R C -1.508 174.901 176.300 0.181 0.000 0.983 66 R CA -0.605 55.635 56.100 0.233 0.000 0.887 66 R CB 1.021 31.421 30.300 0.167 0.000 1.184 66 R HN 0.705 nan 8.270 nan 0.000 0.445 67 I N 4.479 125.112 120.570 0.105 0.000 2.312 67 I HA 0.243 4.413 4.170 0.000 0.000 0.290 67 I C -0.099 175.967 176.117 -0.085 0.000 1.008 67 I CA -0.934 60.387 61.300 0.036 0.000 1.226 67 I CB 1.343 39.358 38.000 0.025 0.000 1.371 67 I HN 0.545 nan 8.210 nan 0.000 0.468 68 N N 7.879 126.511 118.700 -0.115 0.000 2.467 68 N HA 0.182 4.922 4.740 0.000 0.000 0.262 68 N C -1.742 173.609 175.510 -0.264 0.000 1.234 68 N CA -1.355 51.535 53.050 -0.266 0.000 0.952 68 N CB 0.816 39.210 38.487 -0.154 0.000 1.158 68 N HN 0.258 nan 8.380 nan 0.000 0.463 69 P HA -0.145 nan 4.420 nan 0.000 0.217 69 P C 0.516 177.755 177.300 -0.101 0.000 1.148 69 P CA 1.314 64.297 63.100 -0.194 0.000 0.828 69 P CB 0.102 31.703 31.700 -0.164 0.000 0.783 70 D N -2.002 118.345 120.400 -0.088 0.000 2.363 70 D HA 0.046 4.686 4.640 0.000 0.000 0.226 70 D C 1.445 177.728 176.300 -0.029 0.000 1.020 70 D CA 0.809 54.781 54.000 -0.047 0.000 0.892 70 D CB -0.939 39.839 40.800 -0.037 0.000 0.900 70 D HN 0.249 nan 8.370 nan 0.000 0.531 71 G N -0.075 108.705 108.800 -0.034 0.000 2.194 71 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 71 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 71 G C 0.520 175.425 174.900 0.008 0.000 0.987 71 G CA 0.381 45.478 45.100 -0.005 0.000 0.635 71 G HN 0.786 nan 8.290 nan 0.000 0.520 72 T N -1.217 113.335 114.554 -0.004 0.000 2.898 72 T HA 0.609 4.959 4.350 0.000 0.000 0.301 72 T C 0.016 174.733 174.700 0.027 0.000 1.049 72 T CA -0.038 62.069 62.100 0.013 0.000 1.095 72 T CB 2.572 71.443 68.868 0.004 0.000 0.976 72 T HN 0.893 nan 8.240 nan 0.000 0.539 73 V N 3.723 123.668 119.914 0.052 0.000 2.531 73 V HA 0.602 4.722 4.120 0.000 0.000 0.301 73 V C -0.710 175.433 176.094 0.081 0.000 1.034 73 V CA -0.715 61.635 62.300 0.082 0.000 0.865 73 V CB 1.510 33.399 31.823 0.111 0.000 0.995 73 V HN 1.222 nan 8.190 nan 0.000 0.424 74 D N 3.015 123.470 120.400 0.093 0.000 2.752 74 D HA 0.668 5.308 4.640 0.000 0.000 0.313 74 D C -0.042 176.325 176.300 0.112 0.000 1.225 74 D CA -0.347 53.704 54.000 0.085 0.000 0.976 74 D CB 1.739 42.573 40.800 0.057 0.000 1.443 74 D HN 0.636 nan 8.370 nan 0.000 0.515 75 G N -1.566 107.289 108.800 0.092 0.000 2.667 75 G HA2 0.576 4.536 3.960 0.000 0.000 0.310 75 G HA3 0.576 4.536 3.960 0.000 0.000 0.310 75 G C -0.065 174.894 174.900 0.099 0.000 1.259 75 G CA -0.856 44.307 45.100 0.105 0.000 1.019 75 G HN 0.377 nan 8.290 nan 0.000 0.496 76 R N -0.746 119.839 120.500 0.143 0.000 2.566 76 R HA 0.123 4.463 4.340 0.000 0.000 0.388 76 R C -0.717 175.699 176.300 0.193 0.000 0.989 76 R CA -0.394 55.810 56.100 0.174 0.000 1.164 76 R CB 0.964 31.310 30.300 0.077 0.000 1.459 76 R HN 0.475 nan 8.270 nan 0.000 0.553 77 D N 1.532 122.024 120.400 0.153 0.000 2.402 77 D HA 0.016 4.656 4.640 0.000 0.000 0.235 77 D C 1.077 177.415 176.300 0.063 0.000 1.226 77 D CA -0.063 53.993 54.000 0.094 0.000 0.918 77 D CB 0.945 41.783 40.800 0.064 0.000 1.043 77 D HN -0.158 nan 8.370 nan 0.000 0.506 78 R N 1.911 122.439 120.500 0.046 0.000 2.237 78 R HA -0.074 4.266 4.340 0.000 0.000 0.219 78 R C 1.522 177.769 176.300 -0.089 0.000 1.080 78 R CA 1.310 57.371 56.100 -0.064 0.000 0.995 78 R CB -0.213 30.081 30.300 -0.011 0.000 0.875 78 R HN 0.345 nan 8.270 nan 0.000 0.462 79 S N -1.201 114.473 115.700 -0.043 0.000 2.605 79 S HA 0.052 4.523 4.470 0.000 0.000 0.217 79 S C 0.289 174.853 174.600 -0.060 0.000 0.958 79 S CA -0.476 57.694 58.200 -0.050 0.000 0.919 79 S CB -0.125 63.059 63.200 -0.027 0.000 0.780 79 S HN 0.222 nan 8.310 nan 0.000 0.507 80 D N 1.474 121.840 120.400 -0.056 0.000 2.350 80 D HA 0.083 4.723 4.640 0.000 0.000 0.249 80 D C 0.302 176.525 176.300 -0.128 0.000 1.119 80 D CA -0.031 53.938 54.000 -0.051 0.000 0.886 80 D CB 0.896 41.705 40.800 0.015 0.000 1.195 80 D HN 0.157 nan 8.370 nan 0.000 0.437 81 Q N 1.878 121.538 119.800 -0.234 0.000 2.360 81 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 81 Q C 0.222 175.936 176.000 -0.477 0.000 0.915 81 Q CA 0.403 55.990 55.803 -0.360 0.000 0.943 81 Q CB 0.306 28.790 28.738 -0.424 0.000 1.064 81 Q HN 0.557 nan 8.270 nan 0.000 0.511 82 H N -0.248 118.760 119.070 -0.104 0.000 2.528 82 H HA 0.204 4.760 4.556 0.000 0.000 0.282 82 H C 1.448 176.670 175.328 -0.177 0.000 1.097 82 H CA 0.031 55.994 56.048 -0.143 0.000 1.121 82 H CB 0.565 30.273 29.762 -0.091 0.000 1.590 82 H HN 0.259 nan 8.280 nan 0.000 0.553 83 I N -1.918 118.608 120.570 -0.074 0.000 4.018 83 I HA 0.225 4.395 4.170 0.000 0.000 0.337 83 I C -0.373 175.714 176.117 -0.048 0.000 1.327 83 I CA -0.291 61.011 61.300 0.003 0.000 1.100 83 I CB 0.380 38.400 38.000 0.034 0.000 1.025 83 I HN -0.209 nan 8.210 nan 0.000 0.396 84 Q N 1.551 121.221 119.800 -0.216 0.000 2.256 84 Q HA 0.592 4.932 4.340 0.000 0.000 0.254 84 Q C -1.358 174.443 176.000 -0.331 0.000 0.916 84 Q CA 0.256 55.969 55.803 -0.151 0.000 0.932 84 Q CB 1.487 30.143 28.738 -0.136 0.000 1.207 84 Q HN 0.267 nan 8.270 nan 0.000 0.426 85 F N 0.324 120.253 119.950 -0.035 0.000 2.577 85 F HA 0.381 4.909 4.527 0.000 0.000 0.318 85 F C -0.019 175.760 175.800 -0.034 0.000 1.065 85 F CA -0.937 57.039 58.000 -0.040 0.000 0.929 85 F CB 1.943 40.914 39.000 -0.048 0.000 1.237 85 F HN 0.334 nan 8.300 nan 0.000 0.468 86 Q N 3.118 123.009 119.800 0.152 0.000 2.293 86 Q HA 0.568 4.908 4.340 0.000 0.000 0.261 86 Q C -1.408 174.665 176.000 0.121 0.000 0.960 86 Q CA -0.527 55.336 55.803 0.100 0.000 0.882 86 Q CB 1.403 30.172 28.738 0.052 0.000 1.275 86 Q HN 0.684 nan 8.270 nan 0.000 0.445 87 I N 3.511 124.130 120.570 0.082 0.000 2.315 87 I HA 0.213 4.383 4.170 0.000 0.000 0.291 87 I C -0.296 175.863 176.117 0.070 0.000 1.006 87 I CA -0.493 60.844 61.300 0.063 0.000 1.265 87 I CB 1.463 39.477 38.000 0.023 0.000 1.387 87 I HN 0.616 nan 8.210 nan 0.000 0.475 88 S N 6.568 122.323 115.700 0.093 0.000 2.498 88 S HA 0.590 5.060 4.470 0.000 0.000 0.317 88 S C -2.678 171.963 174.600 0.067 0.000 1.090 88 S CA -1.784 56.467 58.200 0.086 0.000 1.089 88 S CB 1.626 64.898 63.200 0.120 0.000 0.997 88 S HN 0.220 nan 8.310 nan 0.000 0.470 89 P HA 0.226 nan 4.420 nan 0.000 0.267 89 P C 0.328 177.645 177.300 0.029 0.000 1.200 89 P CA -0.031 63.090 63.100 0.036 0.000 0.772 89 P CB 0.491 32.207 31.700 0.027 0.000 0.855 90 E N 0.693 120.905 120.200 0.020 0.000 2.474 90 E HA 0.207 4.557 4.350 0.000 0.000 0.215 90 E C 0.415 177.015 176.600 -0.001 0.000 0.867 90 E CA 0.406 56.809 56.400 0.005 0.000 1.135 90 E CB 0.448 30.147 29.700 -0.002 0.000 1.147 90 E HN 0.709 nan 8.360 nan 0.000 0.534 91 G N 0.063 108.866 108.800 0.004 0.000 3.439 91 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 91 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 91 G C 0.502 175.400 174.900 -0.003 0.000 1.075 91 G CA -0.006 45.094 45.100 0.001 0.000 0.926 91 G HN 0.541 nan 8.290 nan 0.000 0.485 92 G N 0.227 109.027 108.800 0.000 0.000 2.141 92 G HA2 0.487 4.447 3.960 0.000 0.000 0.164 92 G HA3 0.487 4.447 3.960 0.000 0.000 0.164 92 G C 1.864 176.766 174.900 0.003 0.000 1.009 92 G CA 0.949 46.047 45.100 -0.002 0.000 0.677 92 G HN 3.051 nan 8.290 nan 0.000 0.508 93 G N -1.086 107.719 108.800 0.009 0.000 2.148 93 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 93 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 93 G C 0.049 174.962 174.900 0.023 0.000 0.981 93 G CA 1.095 46.205 45.100 0.017 0.000 0.670 93 G HN 0.989 nan 8.290 nan 0.000 0.528 94 E N -0.686 119.526 120.200 0.019 0.000 2.212 94 E HA 0.660 5.010 4.350 0.000 0.000 0.270 94 E C 0.227 176.855 176.600 0.046 0.000 0.956 94 E CA -0.468 55.950 56.400 0.031 0.000 0.825 94 E CB 2.634 32.337 29.700 0.005 0.000 1.167 94 E HN 0.747 nan 8.360 nan 0.000 0.400 95 V N -0.583 119.381 119.914 0.083 0.000 3.040 95 V HA 0.604 4.724 4.120 0.000 0.000 0.312 95 V C -0.844 175.336 176.094 0.144 0.000 1.115 95 V CA -1.065 61.288 62.300 0.089 0.000 0.998 95 V CB 1.404 33.268 31.823 0.069 0.000 1.042 95 V HN 0.520 nan 8.190 nan 0.000 0.433 96 L N 2.352 123.657 121.223 0.137 0.000 2.331 96 L HA 0.630 4.970 4.340 0.000 0.000 0.275 96 L C -0.794 176.200 176.870 0.207 0.000 1.022 96 L CA -0.692 54.274 54.840 0.211 0.000 0.812 96 L CB 1.762 43.925 42.059 0.175 0.000 1.257 96 L HN 0.527 nan 8.230 nan 0.000 0.435 97 L N 3.181 124.534 121.223 0.217 0.000 2.324 97 L HA 0.459 4.799 4.340 0.000 0.000 0.274 97 L C -0.302 176.760 176.870 0.321 0.000 1.012 97 L CA -0.292 54.615 54.840 0.113 0.000 0.859 97 L CB 1.255 43.138 42.059 -0.293 0.000 1.224 97 L HN 0.516 nan 8.230 nan 0.000 0.429 98 K N 2.105 122.676 120.400 0.285 0.000 2.265 98 K HA 0.348 4.668 4.320 0.000 0.000 0.267 98 K C -0.264 176.317 176.600 -0.032 0.000 0.994 98 K CA -0.344 55.959 56.287 0.026 0.000 0.860 98 K CB 1.766 34.169 32.500 -0.162 0.000 1.099 98 K HN 0.404 nan 8.250 nan 0.000 0.448 99 S N 2.422 117.982 115.700 -0.233 0.000 2.488 99 S HA -0.012 4.458 4.470 0.000 0.000 0.278 99 S C 1.395 175.806 174.600 -0.316 0.000 1.259 99 S CA -0.231 57.645 58.200 -0.539 0.000 1.061 99 S CB 0.564 63.471 63.200 -0.488 0.000 0.910 99 S HN 0.765 nan 8.310 nan 0.000 0.491 100 T N 2.281 116.667 114.554 -0.280 0.000 2.867 100 T HA -0.104 4.246 4.350 0.000 0.000 0.268 100 T C 1.476 176.090 174.700 -0.143 0.000 1.057 100 T CA 1.252 63.248 62.100 -0.172 0.000 1.136 100 T CB -0.346 68.444 68.868 -0.132 0.000 0.874 100 T HN 0.624 nan 8.240 nan 0.000 0.466 101 E N 1.874 121.985 120.200 -0.148 0.000 2.106 101 E HA -0.086 4.264 4.350 0.000 0.000 0.192 101 E C 2.100 178.680 176.600 -0.034 0.000 0.984 101 E CA 1.756 58.102 56.400 -0.091 0.000 0.806 101 E CB -0.305 29.330 29.700 -0.108 0.000 0.750 101 E HN 0.811 nan 8.360 nan 0.000 0.458 102 T N -3.798 110.729 114.554 -0.046 0.000 3.040 102 T HA 0.473 4.823 4.350 0.000 0.000 0.266 102 T C 0.889 175.536 174.700 -0.088 0.000 1.005 102 T CA 0.155 62.229 62.100 -0.043 0.000 0.906 102 T CB 0.276 69.123 68.868 -0.034 0.000 1.082 102 T HN 0.334 nan 8.240 nan 0.000 0.531 108 Y N 0.822 121.178 120.300 0.093 0.000 2.308 108 Y HA 0.386 4.936 4.550 0.000 0.000 0.329 108 Y C 0.251 176.253 175.900 0.170 0.000 1.111 108 Y CA -0.780 57.403 58.100 0.138 0.000 1.179 108 Y CB 0.696 39.232 38.460 0.127 0.000 1.201 108 Y HN 0.501 nan 8.280 nan 0.000 0.483 109 L N 4.555 125.990 121.223 0.354 0.000 2.453 109 L HA 0.211 4.551 4.340 0.000 0.000 0.272 109 L C -0.094 177.024 176.870 0.413 0.000 1.182 109 L CA 0.301 55.327 54.840 0.309 0.000 0.858 109 L CB 0.157 42.300 42.059 0.140 0.000 1.120 109 L HN 0.724 nan 8.230 nan 0.000 0.474 110 R N 5.343 126.030 120.500 0.311 0.000 2.575 110 R HA 0.612 4.952 4.340 0.000 0.000 0.293 110 R C -1.520 174.888 176.300 0.180 0.000 0.983 110 R CA -0.615 55.626 56.100 0.236 0.000 0.887 110 R CB 1.055 31.452 30.300 0.162 0.000 1.184 110 R HN 0.705 nan 8.270 nan 0.000 0.445 111 I N 3.769 124.399 120.570 0.100 0.000 2.339 111 I HA 0.286 4.456 4.170 0.000 0.000 0.290 111 I C -0.377 175.705 176.117 -0.058 0.000 0.994 111 I CA -0.934 60.389 61.300 0.039 0.000 1.191 111 I CB 1.811 39.826 38.000 0.025 0.000 1.343 111 I HN 0.653 nan 8.210 nan 0.000 0.458 112 N N 7.522 126.164 118.700 -0.097 0.000 2.483 112 N HA 0.213 4.953 4.740 0.000 0.000 0.269 112 N C -1.852 173.553 175.510 -0.176 0.000 1.209 112 N CA -1.159 51.750 53.050 -0.234 0.000 0.969 112 N CB 0.676 39.062 38.487 -0.169 0.000 1.173 112 N HN 0.335 nan 8.380 nan 0.000 0.475 113 P HA -0.178 nan 4.420 nan 0.000 0.218 113 P C 0.261 177.525 177.300 -0.060 0.000 1.146 113 P CA 1.182 64.222 63.100 -0.100 0.000 0.813 113 P CB 0.023 31.675 31.700 -0.081 0.000 0.778 114 D N -1.929 118.433 120.400 -0.064 0.000 2.363 114 D HA 0.055 4.695 4.640 0.000 0.000 0.226 114 D C 1.456 177.746 176.300 -0.017 0.000 1.020 114 D CA 0.730 54.710 54.000 -0.033 0.000 0.892 114 D CB -0.977 39.805 40.800 -0.031 0.000 0.900 114 D HN 0.248 nan 8.370 nan 0.000 0.531 115 G N -0.053 108.736 108.800 -0.018 0.000 2.195 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 115 G C 0.534 175.444 174.900 0.017 0.000 0.984 115 G CA 0.441 45.545 45.100 0.007 0.000 0.633 115 G HN 0.783 nan 8.290 nan 0.000 0.525 116 T N -1.334 113.222 114.554 0.003 0.000 2.868 116 T HA 0.627 4.977 4.350 0.000 0.000 0.292 116 T C 0.004 174.721 174.700 0.030 0.000 1.028 116 T CA -0.045 62.065 62.100 0.016 0.000 1.059 116 T CB 2.615 71.486 68.868 0.004 0.000 0.991 116 T HN 0.912 nan 8.240 nan 0.000 0.531 117 V N 3.264 123.210 119.914 0.052 0.000 2.588 117 V HA 0.640 4.760 4.120 0.000 0.000 0.304 117 V C -0.875 175.267 176.094 0.079 0.000 1.042 117 V CA -0.736 61.614 62.300 0.083 0.000 0.877 117 V CB 1.615 33.506 31.823 0.113 0.000 0.996 117 V HN 1.247 nan 8.190 nan 0.000 0.425 118 D N 2.728 123.183 120.400 0.091 0.000 2.759 118 D HA 0.684 5.324 4.640 0.000 0.000 0.321 118 D C -0.066 176.300 176.300 0.110 0.000 1.267 118 D CA -0.241 53.808 54.000 0.082 0.000 0.933 118 D CB 1.511 42.343 40.800 0.052 0.000 1.431 118 D HN 0.680 nan 8.370 nan 0.000 0.504 124 D N 2.010 122.520 120.400 0.184 0.000 2.402 124 D HA 0.079 4.719 4.640 0.000 0.000 0.235 124 D C 0.952 177.275 176.300 0.037 0.000 1.226 124 D CA 0.088 54.149 54.000 0.102 0.000 0.918 124 D CB 0.716 41.556 40.800 0.067 0.000 1.043 124 D HN 0.043 nan 8.370 nan 0.000 0.506 125 R N 1.877 122.372 120.500 -0.008 0.000 2.241 125 R HA -0.108 4.232 4.340 0.000 0.000 0.224 125 R C 1.501 177.689 176.300 -0.187 0.000 1.101 125 R CA 1.226 57.178 56.100 -0.246 0.000 0.995 125 R CB 0.177 30.384 30.300 -0.154 0.000 0.870 125 R HN 0.415 nan 8.270 nan 0.000 0.463 126 S N -0.695 114.952 115.700 -0.087 0.000 2.575 126 S HA -0.022 4.448 4.470 0.000 0.000 0.215 126 S C 0.394 174.950 174.600 -0.074 0.000 0.966 126 S CA -0.392 57.763 58.200 -0.075 0.000 0.911 126 S CB 0.119 63.293 63.200 -0.042 0.000 0.780 126 S HN 0.167 nan 8.310 nan 0.000 0.514 127 D N 1.507 121.870 120.400 -0.061 0.000 2.450 127 D HA 0.063 4.703 4.640 0.000 0.000 0.247 127 D C 0.531 176.769 176.300 -0.103 0.000 1.162 127 D CA 0.203 54.183 54.000 -0.034 0.000 0.879 127 D CB 1.063 41.885 40.800 0.036 0.000 1.163 127 D HN 0.197 nan 8.370 nan 0.000 0.472 128 Q N 1.674 121.355 119.800 -0.198 0.000 2.369 128 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 128 Q C 0.929 176.726 176.000 -0.338 0.000 0.963 128 Q CA 1.082 56.706 55.803 -0.299 0.000 0.894 128 Q CB -0.036 28.475 28.738 -0.378 0.000 0.965 128 Q HN 0.612 nan 8.270 nan 0.000 0.475 129 H N -0.910 118.106 119.070 -0.090 0.000 2.533 129 H HA 0.122 4.678 4.556 0.000 0.000 0.271 129 H C 1.183 176.424 175.328 -0.144 0.000 1.000 129 H CA 0.394 56.370 56.048 -0.120 0.000 1.149 129 H CB 0.052 29.770 29.762 -0.073 0.000 1.375 129 H HN 0.354 nan 8.280 nan 0.000 0.582 130 I N -2.232 118.323 120.570 -0.025 0.000 3.956 130 I HA 0.176 4.346 4.170 0.000 0.000 0.333 130 I C -0.214 175.918 176.117 0.025 0.000 1.302 130 I CA -0.252 61.083 61.300 0.059 0.000 1.122 130 I CB 0.335 38.385 38.000 0.082 0.000 1.013 130 I HN -0.104 nan 8.210 nan 0.000 0.405 131 Q N 1.649 121.359 119.800 -0.149 0.000 2.288 131 Q HA 0.535 4.875 4.340 0.000 0.000 0.258 131 Q C -1.327 174.504 176.000 -0.282 0.000 0.957 131 Q CA 0.442 56.179 55.803 -0.110 0.000 0.919 131 Q CB 1.146 29.808 28.738 -0.126 0.000 1.185 131 Q HN 0.313 nan 8.270 nan 0.000 0.408 132 F N 0.472 120.401 119.950 -0.034 0.000 2.561 132 F HA 0.386 4.913 4.527 0.000 0.000 0.321 132 F C 0.003 175.782 175.800 -0.034 0.000 1.065 132 F CA -0.928 57.048 58.000 -0.040 0.000 0.934 132 F CB 1.824 40.793 39.000 -0.051 0.000 1.215 132 F HN 0.326 nan 8.300 nan 0.000 0.471 133 Q N 3.117 123.010 119.800 0.156 0.000 2.316 133 Q HA 0.584 4.925 4.340 0.000 0.000 0.264 133 Q C -1.534 174.541 176.000 0.126 0.000 0.987 133 Q CA -0.543 55.322 55.803 0.103 0.000 0.852 133 Q CB 1.423 30.193 28.738 0.052 0.000 1.287 133 Q HN 0.701 nan 8.270 nan 0.000 0.448 134 I N 3.498 124.119 120.570 0.085 0.000 2.331 134 I HA 0.280 4.450 4.170 0.000 0.000 0.292 134 I C -0.303 175.856 176.117 0.070 0.000 0.998 134 I CA -0.412 60.927 61.300 0.065 0.000 1.267 134 I CB 1.436 39.450 38.000 0.024 0.000 1.386 134 I HN 0.663 nan 8.210 nan 0.000 0.476 135 S N 6.167 121.921 115.700 0.090 0.000 2.538 135 S HA 0.641 5.111 4.470 0.000 0.000 0.288 135 S C -2.885 171.754 174.600 0.066 0.000 1.108 135 S CA -1.768 56.481 58.200 0.080 0.000 0.971 135 S CB 2.056 65.319 63.200 0.105 0.000 1.041 135 S HN 0.185 nan 8.310 nan 0.000 0.483 136 P HA 0.282 nan 4.420 nan 0.000 0.271 136 P C -0.305 177.010 177.300 0.025 0.000 1.216 136 P CA 0.005 63.125 63.100 0.033 0.000 0.771 136 P CB 0.449 32.164 31.700 0.025 0.000 0.864 137 E N 0.000 120.207 120.200 0.012 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 137 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440