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 1s28_1_B DATA FIRST_RESID 1 DATA SEQUENCE GAXKNSFDRL IDGLAKDYGX PGFPEKKHEH EVYCFEFKEV SIRIYQDKFK DATA SEQUENCE WVYFLSDIGV IDNLDSNACQ SLLRLNEFNL RTPFFTVGLN EKKDGVVHTR DATA SEQUENCE IPLLNLDNVE XRRVFEALLN LSGEVKKTFG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.931 174.900 0.051 0.000 0.946 1 G CA 0.000 45.130 45.100 0.051 0.000 0.502 5 N N 0.986 119.749 118.700 0.104 0.000 2.192 5 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 5 N C 1.419 176.968 175.510 0.064 0.000 1.013 5 N CA 1.692 54.784 53.050 0.070 0.000 0.863 5 N CB -0.190 38.324 38.487 0.046 0.000 0.990 5 N HN 0.258 nan 8.380 nan 0.000 0.430 6 S N 0.377 116.129 115.700 0.086 0.000 2.345 6 S HA -0.069 4.400 4.470 -0.001 0.000 0.220 6 S C 1.682 176.345 174.600 0.105 0.000 1.031 6 S CA 0.507 58.754 58.200 0.077 0.000 0.996 6 S CB -0.365 62.882 63.200 0.079 0.000 0.882 6 S HN 0.308 nan 8.310 nan 0.000 0.445 7 F N 2.733 122.686 119.950 0.006 0.000 2.161 7 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 7 F C 1.909 177.668 175.800 -0.069 0.000 1.089 7 F CA 1.694 59.689 58.000 -0.008 0.000 1.282 7 F CB -0.591 38.443 39.000 0.056 0.000 1.010 7 F HN 0.210 nan 8.300 nan 0.000 0.485 8 D N 0.149 120.515 120.400 -0.057 0.000 2.078 8 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 8 D C 2.431 178.600 176.300 -0.219 0.000 0.990 8 D CA 1.442 55.333 54.000 -0.183 0.000 0.827 8 D CB -0.472 40.301 40.800 -0.045 0.000 0.975 8 D HN 0.312 nan 8.370 nan 0.000 0.451 9 R N 0.193 120.620 120.500 -0.121 0.000 2.119 9 R HA -0.181 4.159 4.340 -0.001 0.000 0.246 9 R C 2.316 178.511 176.300 -0.175 0.000 1.146 9 R CA 0.703 56.734 56.100 -0.115 0.000 0.962 9 R CB -0.603 29.660 30.300 -0.063 0.000 0.863 9 R HN 0.171 nan 8.270 nan 0.000 0.442 10 L N 1.323 122.416 121.223 -0.216 0.000 1.944 10 L HA -0.223 4.116 4.340 -0.001 0.000 0.218 10 L C 2.093 178.724 176.870 -0.399 0.000 1.075 10 L CA 1.854 56.531 54.840 -0.272 0.000 0.767 10 L CB -0.701 41.199 42.059 -0.266 0.000 0.890 10 L HN 0.050 nan 8.230 nan 0.000 0.434 11 I N 0.232 120.450 120.570 -0.587 0.000 2.087 11 I HA -0.352 3.818 4.170 -0.001 0.000 0.240 11 I C 2.485 178.417 176.117 -0.308 0.000 1.054 11 I CA 2.021 62.972 61.300 -0.582 0.000 1.311 11 I CB -1.740 35.723 38.000 -0.895 0.000 1.024 11 I HN 0.481 nan 8.210 nan 0.000 0.402 12 D N 0.837 121.089 120.400 -0.247 0.000 2.157 12 D HA -0.186 4.454 4.640 -0.001 0.000 0.191 12 D C 2.213 178.448 176.300 -0.108 0.000 1.004 12 D CA 1.977 55.899 54.000 -0.129 0.000 0.854 12 D CB -0.473 40.266 40.800 -0.103 0.000 0.936 12 D HN 0.371 nan 8.370 nan 0.000 0.446 13 G N -0.068 108.644 108.800 -0.148 0.000 2.418 13 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 13 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 13 G C 1.832 176.649 174.900 -0.139 0.000 1.158 13 G CA 0.922 45.946 45.100 -0.127 0.000 0.771 13 G HN 0.369 nan 8.290 nan 0.000 0.545 14 L N 1.130 122.186 121.223 -0.279 0.000 2.141 14 L HA 0.106 4.446 4.340 -0.001 0.000 0.209 14 L C 3.242 180.085 176.870 -0.045 0.000 1.094 14 L CA 1.271 55.868 54.840 -0.405 0.000 0.763 14 L CB -0.430 40.910 42.059 -1.198 0.000 0.908 14 L HN 0.250 nan 8.230 nan 0.000 0.437 15 A N 0.000 122.867 122.820 0.078 0.000 1.877 15 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 15 A C 2.357 180.020 177.584 0.131 0.000 1.186 15 A CA 1.654 53.819 52.037 0.214 0.000 0.620 15 A CB -0.401 18.675 19.000 0.126 0.000 0.822 15 A HN 0.346 nan 8.150 nan 0.000 0.443 16 K N -0.559 119.872 120.400 0.052 0.000 2.209 16 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 16 K C 0.428 177.032 176.600 0.007 0.000 1.048 16 K CA 1.383 57.684 56.287 0.022 0.000 0.940 16 K CB -0.090 32.405 32.500 -0.007 0.000 0.729 16 K HN 0.473 nan 8.250 nan 0.000 0.451 17 D N -1.492 118.920 120.400 0.021 0.000 2.398 17 D HA 0.029 4.669 4.640 -0.001 0.000 0.210 17 D C 0.169 176.304 176.300 -0.275 0.000 1.094 17 D CA 0.457 54.385 54.000 -0.119 0.000 0.839 17 D CB 0.520 41.230 40.800 -0.150 0.000 0.963 17 D HN 0.208 nan 8.370 nan 0.000 0.506 18 Y N 0.080 120.393 120.300 0.021 0.000 2.830 18 Y HA 0.375 4.924 4.550 -0.001 0.000 0.255 18 Y C 1.209 177.214 175.900 0.175 0.000 1.130 18 Y CA -0.368 57.793 58.100 0.102 0.000 1.217 18 Y CB 0.866 39.395 38.460 0.114 0.000 1.296 18 Y HN -0.057 nan 8.280 nan 0.000 0.571 22 G N -0.492 107.926 108.800 -0.638 0.000 2.434 22 G HA2 0.630 4.589 3.960 -0.001 0.000 0.330 22 G HA3 0.630 4.589 3.960 -0.001 0.000 0.330 22 G C -1.263 173.236 174.900 -0.669 0.000 1.155 22 G CA -0.592 44.275 45.100 -0.389 0.000 0.917 22 G HN 0.237 nan 8.290 nan 0.000 0.493 23 F N 1.067 120.900 119.950 -0.196 0.000 2.453 23 F HA 0.339 4.865 4.527 -0.001 0.000 0.358 23 F C -1.807 173.890 175.800 -0.171 0.000 1.129 23 F CA -1.780 56.075 58.000 -0.242 0.000 1.200 23 F CB 0.744 39.590 39.000 -0.256 0.000 1.431 23 F HN 0.173 nan 8.300 nan 0.000 0.503 24 P HA 0.058 nan 4.420 nan 0.000 0.272 24 P C -0.233 177.061 177.300 -0.009 0.000 1.243 24 P CA -0.239 62.843 63.100 -0.030 0.000 0.803 24 P CB 0.717 32.387 31.700 -0.051 0.000 0.974 25 E N 0.012 120.211 120.200 -0.002 0.000 2.319 25 E HA 0.186 4.536 4.350 -0.001 0.000 0.268 25 E C -0.454 176.153 176.600 0.011 0.000 1.050 25 E CA -0.830 55.570 56.400 -0.000 0.000 0.878 25 E CB 0.373 30.068 29.700 -0.009 0.000 1.066 25 E HN 0.118 nan 8.360 nan 0.000 0.406 26 K N 2.444 122.852 120.400 0.013 0.000 2.255 26 K HA -0.090 4.229 4.320 -0.001 0.000 0.269 26 K C 0.608 177.206 176.600 -0.005 0.000 1.158 26 K CA 0.494 56.797 56.287 0.026 0.000 1.155 26 K CB -0.116 32.392 32.500 0.013 0.000 0.889 26 K HN 0.376 nan 8.250 nan 0.000 0.440 27 K N 2.290 122.686 120.400 -0.006 0.000 2.017 27 K HA -0.007 4.313 4.320 -0.001 0.000 0.207 27 K C 0.210 176.673 176.600 -0.228 0.000 1.035 27 K CA 0.459 56.653 56.287 -0.155 0.000 0.947 27 K CB 0.150 32.491 32.500 -0.265 0.000 0.749 27 K HN 0.602 nan 8.250 nan 0.000 0.443 28 H N 1.120 120.179 119.070 -0.018 0.000 2.603 28 H HA 0.038 4.593 4.556 -0.001 0.000 0.370 28 H C -0.234 175.045 175.328 -0.082 0.000 1.225 28 H CA 0.045 56.045 56.048 -0.078 0.000 1.410 28 H CB 0.822 30.493 29.762 -0.152 0.000 1.495 28 H HN 0.350 nan 8.280 nan 0.000 0.602 29 E N 0.112 120.308 120.200 -0.006 0.000 2.349 29 E HA 0.002 4.351 4.350 -0.001 0.000 0.265 29 E C -0.163 176.361 176.600 -0.125 0.000 1.064 29 E CA -0.349 55.950 56.400 -0.167 0.000 0.886 29 E CB 0.403 29.893 29.700 -0.351 0.000 1.036 29 E HN 0.674 nan 8.360 nan 0.000 0.413 30 H N -0.265 118.795 119.070 -0.017 0.000 3.882 30 H HA -0.192 4.364 4.556 -0.001 0.000 0.165 30 H C -0.144 175.121 175.328 -0.106 0.000 0.896 30 H CA 1.261 57.252 56.048 -0.094 0.000 1.243 30 H CB -1.372 28.372 29.762 -0.031 0.000 0.958 30 H HN 0.706 nan 8.280 nan 0.000 0.400 31 E N 1.055 121.295 120.200 0.066 0.000 2.392 31 E HA 0.277 4.627 4.350 -0.001 0.000 0.264 31 E C 1.374 177.981 176.600 0.012 0.000 1.024 31 E CA 0.647 57.094 56.400 0.078 0.000 0.903 31 E CB 0.920 30.713 29.700 0.156 0.000 0.963 31 E HN 0.211 nan 8.360 nan 0.000 0.432 32 V N 2.774 122.672 119.914 -0.028 0.000 3.294 32 V HA 0.332 4.452 4.120 -0.001 0.000 0.255 32 V C -0.514 175.574 176.094 -0.011 0.000 1.528 32 V CA -0.036 62.177 62.300 -0.145 0.000 1.086 32 V CB -0.068 31.506 31.823 -0.416 0.000 0.906 32 V HN 0.655 nan 8.190 nan 0.000 0.433 33 Y N -0.264 120.097 120.300 0.103 0.000 2.524 33 Y HA 0.744 5.294 4.550 -0.001 0.000 0.347 33 Y C -0.739 175.184 175.900 0.039 0.000 1.005 33 Y CA -0.853 57.310 58.100 0.105 0.000 1.025 33 Y CB 2.233 40.910 38.460 0.362 0.000 1.275 33 Y HN 0.128 nan 8.280 nan 0.000 0.460 34 C N 3.755 123.029 119.300 -0.043 0.000 2.716 34 C HA 0.671 5.131 4.460 -0.001 0.000 0.366 34 C C -1.867 172.818 174.990 -0.508 0.000 1.073 34 C CA -0.837 58.017 59.018 -0.274 0.000 1.260 34 C CB -0.624 26.886 27.740 -0.384 0.000 1.755 34 C HN 0.691 nan 8.230 nan 0.000 0.475 35 F N 3.701 123.462 119.950 -0.315 0.000 2.507 35 F HA 0.565 5.091 4.527 -0.001 0.000 0.325 35 F C 0.121 175.651 175.800 -0.450 0.000 1.116 35 F CA -0.412 57.288 58.000 -0.501 0.000 0.930 35 F CB 1.527 40.295 39.000 -0.388 0.000 1.146 35 F HN 0.598 nan 8.300 nan 0.000 0.447 36 E N 3.355 123.287 120.200 -0.446 0.000 2.129 36 E HA 0.403 4.753 4.350 -0.001 0.000 0.268 36 E C -1.623 174.737 176.600 -0.401 0.000 0.900 36 E CA -0.566 55.671 56.400 -0.272 0.000 0.755 36 E CB 0.746 30.330 29.700 -0.194 0.000 1.117 36 E HN 0.467 nan 8.360 nan 0.000 0.410 37 F N 4.767 124.713 119.950 -0.008 0.000 2.329 37 F HA 0.291 4.818 4.527 -0.000 0.000 0.362 37 F C 1.156 176.985 175.800 0.048 0.000 1.113 37 F CA -0.518 57.492 58.000 0.016 0.000 1.212 37 F CB 0.879 39.885 39.000 0.009 0.000 1.509 37 F HN 0.495 nan 8.300 nan 0.000 0.546 38 K N 1.050 121.510 120.400 0.100 0.000 2.152 38 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 38 K C 1.681 178.359 176.600 0.130 0.000 1.048 38 K CA 1.467 57.809 56.287 0.093 0.000 0.933 38 K CB 0.043 32.570 32.500 0.045 0.000 0.721 38 K HN 0.604 nan 8.250 nan 0.000 0.447 39 E N 0.182 120.490 120.200 0.180 0.000 2.097 39 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 39 E C 1.498 178.212 176.600 0.189 0.000 1.000 39 E CA 1.788 58.302 56.400 0.191 0.000 0.804 39 E CB 0.039 29.897 29.700 0.263 0.000 0.740 39 E HN 0.255 nan 8.360 nan 0.000 0.454 40 V N -2.450 117.596 119.914 0.221 0.000 3.271 40 V HA 0.204 4.323 4.120 -0.001 0.000 0.327 40 V C 0.309 176.457 176.094 0.090 0.000 1.389 40 V CA -0.116 62.276 62.300 0.154 0.000 1.156 40 V CB 0.210 32.127 31.823 0.157 0.000 1.103 40 V HN 0.068 nan 8.190 nan 0.000 0.453 41 S N 0.357 116.122 115.700 0.108 0.000 3.521 41 S HA -0.193 4.277 4.470 -0.001 0.000 0.362 41 S C 0.054 174.708 174.600 0.091 0.000 1.044 41 S CA 1.247 59.498 58.200 0.086 0.000 1.091 41 S CB -1.918 61.316 63.200 0.057 0.000 0.908 41 S HN 0.758 nan 8.310 nan 0.000 0.473 42 I N 0.664 121.315 120.570 0.136 0.000 2.509 42 I HA 0.479 4.648 4.170 -0.001 0.000 0.293 42 I C 0.423 176.698 176.117 0.263 0.000 1.020 42 I CA -0.657 60.740 61.300 0.162 0.000 1.088 42 I CB 1.842 39.869 38.000 0.044 0.000 1.267 42 I HN 0.037 nan 8.210 nan 0.000 0.430 43 R N 5.722 126.378 120.500 0.259 0.000 2.637 43 R HA 0.651 4.990 4.340 -0.001 0.000 0.291 43 R C -1.235 175.205 176.300 0.233 0.000 0.963 43 R CA -0.902 55.319 56.100 0.200 0.000 0.901 43 R CB 2.214 32.615 30.300 0.168 0.000 1.160 43 R HN 0.378 nan 8.270 nan 0.000 0.457 44 I N 3.862 124.501 120.570 0.116 0.000 2.382 44 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 44 I C -0.679 175.537 176.117 0.166 0.000 1.002 44 I CA -0.876 60.490 61.300 0.110 0.000 1.135 44 I CB 0.734 38.765 38.000 0.053 0.000 1.288 44 I HN 0.510 nan 8.210 nan 0.000 0.448 45 Y N 3.698 124.165 120.300 0.277 0.000 2.567 45 Y HA 0.577 5.126 4.550 -0.001 0.000 0.333 45 Y C 0.452 176.571 175.900 0.365 0.000 1.106 45 Y CA -0.887 57.391 58.100 0.296 0.000 1.157 45 Y CB 1.344 39.868 38.460 0.108 0.000 1.277 45 Y HN 0.476 nan 8.280 nan 0.000 0.490 46 Q N 1.884 121.936 119.800 0.420 0.000 2.290 46 Q HA 0.269 4.609 4.340 -0.001 0.000 0.269 46 Q C -1.473 174.622 176.000 0.159 0.000 1.016 46 Q CA -0.798 55.132 55.803 0.211 0.000 0.754 46 Q CB 1.387 30.061 28.738 -0.106 0.000 1.247 46 Q HN 0.747 nan 8.270 nan 0.000 0.451 47 D N 1.888 122.493 120.400 0.343 0.000 2.346 47 D HA -0.083 4.557 4.640 -0.001 0.000 0.236 47 D C 0.685 176.949 176.300 -0.059 0.000 1.259 47 D CA 0.511 54.664 54.000 0.255 0.000 0.898 47 D CB 0.963 42.098 40.800 0.559 0.000 1.178 47 D HN 0.573 nan 8.370 nan 0.000 0.457 48 K N 0.580 120.779 120.400 -0.335 0.000 2.361 48 K HA 0.011 4.330 4.320 -0.001 0.000 0.196 48 K C 0.596 176.827 176.600 -0.615 0.000 1.039 48 K CA 0.402 56.349 56.287 -0.566 0.000 1.001 48 K CB -0.004 32.026 32.500 -0.783 0.000 0.795 48 K HN 0.427 nan 8.250 nan 0.000 0.495 49 F N 1.875 121.852 119.950 0.045 0.000 2.668 49 F HA 0.296 4.823 4.527 -0.001 0.000 0.297 49 F C -0.199 175.720 175.800 0.199 0.000 1.124 49 F CA -0.627 57.423 58.000 0.083 0.000 1.353 49 F CB 0.548 39.572 39.000 0.041 0.000 0.992 49 F HN -0.161 nan 8.300 nan 0.000 0.524 50 K N -0.964 119.557 120.400 0.201 0.000 3.181 50 K HA -0.212 4.107 4.320 -0.001 0.000 0.269 50 K C -1.434 175.250 176.600 0.139 0.000 1.097 50 K CA 0.445 56.804 56.287 0.121 0.000 0.783 50 K CB -2.082 30.458 32.500 0.066 0.000 1.267 50 K HN 0.415 nan 8.250 nan 0.000 0.484 51 W N -0.033 121.278 121.300 0.019 0.000 2.702 51 W HA 0.515 5.174 4.660 -0.001 0.000 0.331 51 W C 0.140 176.607 176.519 -0.087 0.000 1.049 51 W CA -0.691 56.608 57.345 -0.077 0.000 1.230 51 W CB 1.524 30.891 29.460 -0.155 0.000 1.408 51 W HN 0.026 nan 8.180 nan 0.000 0.492 52 V N 5.231 125.155 119.914 0.016 0.000 2.612 52 V HA 0.591 4.711 4.120 -0.001 0.000 0.301 52 V C -1.540 174.653 176.094 0.165 0.000 1.046 52 V CA -0.580 61.809 62.300 0.150 0.000 0.946 52 V CB 0.937 32.880 31.823 0.200 0.000 1.003 52 V HN 0.422 nan 8.190 nan 0.000 0.459 53 Y N 4.956 125.454 120.300 0.329 0.000 2.536 53 Y HA 0.717 5.266 4.550 -0.001 0.000 0.347 53 Y C -0.747 175.364 175.900 0.352 0.000 1.000 53 Y CA -1.088 57.270 58.100 0.431 0.000 1.051 53 Y CB 2.082 40.734 38.460 0.320 0.000 1.259 53 Y HN 0.556 nan 8.280 nan 0.000 0.468 54 F N 3.095 123.342 119.950 0.495 0.000 2.496 54 F HA 0.485 5.011 4.527 -0.001 0.000 0.341 54 F C -0.986 175.041 175.800 0.378 0.000 1.134 54 F CA -0.828 57.420 58.000 0.413 0.000 0.968 54 F CB 1.504 40.693 39.000 0.315 0.000 1.205 54 F HN 0.187 nan 8.300 nan 0.000 0.436 55 L N 3.242 124.758 121.223 0.489 0.000 2.333 55 L HA 0.734 5.073 4.340 -0.001 0.000 0.280 55 L C -0.442 176.582 176.870 0.257 0.000 1.004 55 L CA -0.263 54.796 54.840 0.365 0.000 0.820 55 L CB 1.589 43.844 42.059 0.326 0.000 1.247 55 L HN 0.479 nan 8.230 nan 0.000 0.416 56 S N 3.675 119.484 115.700 0.183 0.000 2.500 56 S HA 0.579 5.049 4.470 -0.001 0.000 0.301 56 S C -1.223 173.422 174.600 0.075 0.000 1.092 56 S CA -0.719 57.534 58.200 0.089 0.000 1.030 56 S CB 0.863 64.064 63.200 0.000 0.000 1.031 56 S HN 0.699 nan 8.310 nan 0.000 0.483 57 D N 4.792 125.228 120.400 0.059 0.000 2.392 57 D HA 0.310 4.950 4.640 -0.001 0.000 0.228 57 D C 1.134 177.450 176.300 0.027 0.000 1.074 57 D CA -0.250 53.779 54.000 0.049 0.000 0.838 57 D CB 1.292 42.127 40.800 0.058 0.000 1.067 57 D HN 0.572 nan 8.370 nan 0.000 0.511 58 I N 1.286 121.865 120.570 0.015 0.000 2.546 58 I HA -0.003 4.166 4.170 -0.001 0.000 0.255 58 I C 1.568 177.697 176.117 0.019 0.000 1.163 58 I CA 0.503 61.806 61.300 0.005 0.000 1.457 58 I CB -0.208 37.785 38.000 -0.012 0.000 1.092 58 I HN 0.570 nan 8.210 nan 0.000 0.434 59 G N 0.445 109.260 108.800 0.026 0.000 2.416 59 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.203 59 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.203 59 G C -0.463 174.456 174.900 0.031 0.000 1.227 59 G CA -0.522 44.596 45.100 0.030 0.000 1.041 59 G HN -0.070 nan 8.290 nan 0.000 0.546 60 V N 0.846 120.779 119.914 0.033 0.000 2.572 60 V HA 0.392 4.511 4.120 -0.001 0.000 0.291 60 V C 0.897 177.016 176.094 0.042 0.000 1.039 60 V CA 0.431 62.752 62.300 0.034 0.000 1.055 60 V CB 1.240 33.082 31.823 0.031 0.000 0.969 60 V HN 0.855 nan 8.190 nan 0.000 0.482 61 I N 4.279 124.875 120.570 0.043 0.000 2.291 61 I HA 0.256 4.426 4.170 -0.001 0.000 0.292 61 I C 0.900 177.045 176.117 0.046 0.000 1.064 61 I CA 0.268 61.601 61.300 0.054 0.000 1.269 61 I CB 0.715 38.747 38.000 0.054 0.000 1.418 61 I HN 0.687 nan 8.210 nan 0.000 0.485 62 D N 5.099 125.527 120.400 0.046 0.000 2.197 62 D HA -0.042 4.598 4.640 -0.001 0.000 0.212 62 D C 0.106 176.427 176.300 0.034 0.000 0.963 62 D CA 0.911 54.932 54.000 0.035 0.000 0.864 62 D CB 0.330 41.148 40.800 0.031 0.000 1.009 62 D HN 0.548 nan 8.370 nan 0.000 0.479 63 N N -0.492 118.232 118.700 0.040 0.000 2.314 63 N HA 0.465 5.205 4.740 -0.001 0.000 0.294 63 N C -1.860 173.680 175.510 0.050 0.000 1.029 63 N CA -0.632 52.439 53.050 0.035 0.000 0.845 63 N CB 1.414 39.914 38.487 0.022 0.000 1.321 63 N HN -0.033 nan 8.380 nan 0.000 0.481 64 L N 2.801 124.052 121.223 0.047 0.000 2.434 64 L HA 0.618 4.957 4.340 -0.001 0.000 0.260 64 L C -0.976 175.921 176.870 0.045 0.000 0.983 64 L CA -0.280 54.596 54.840 0.061 0.000 0.820 64 L CB 1.927 44.026 42.059 0.067 0.000 1.361 64 L HN 0.805 nan 8.230 nan 0.000 0.410 65 D N 0.890 121.319 120.400 0.048 0.000 3.125 65 D HA 0.345 4.984 4.640 -0.001 0.000 0.156 65 D C 0.160 176.485 176.300 0.041 0.000 1.251 65 D CA 0.763 54.785 54.000 0.035 0.000 1.553 65 D CB 0.800 41.613 40.800 0.022 0.000 1.393 65 D HN 0.409 nan 8.370 nan 0.000 0.179 66 S N -1.784 113.939 115.700 0.038 0.000 2.760 66 S HA 0.194 4.663 4.470 -0.001 0.000 0.263 66 S C 0.388 175.013 174.600 0.042 0.000 1.007 66 S CA -0.396 57.829 58.200 0.041 0.000 1.358 66 S CB -0.369 62.849 63.200 0.031 0.000 1.228 66 S HN 0.227 nan 8.310 nan 0.000 0.684 67 N N 0.541 119.261 118.700 0.033 0.000 2.250 67 N HA 0.412 5.151 4.740 -0.001 0.000 0.190 67 N C 1.417 176.944 175.510 0.029 0.000 1.116 67 N CA 0.739 53.804 53.050 0.025 0.000 0.881 67 N CB 0.558 39.048 38.487 0.004 0.000 1.006 67 N HN 0.484 nan 8.380 nan 0.000 0.491 68 A N 0.147 122.994 122.820 0.045 0.000 1.944 68 A HA -0.000 4.319 4.320 -0.001 0.000 0.209 68 A C 2.281 180.004 177.584 0.231 0.000 1.328 68 A CA 0.174 52.253 52.037 0.071 0.000 0.693 68 A CB -1.049 17.970 19.000 0.031 0.000 0.994 68 A HN 0.394 nan 8.150 nan 0.000 0.485 69 C N 0.152 119.552 119.300 0.168 0.000 2.376 69 C HA -0.251 4.208 4.460 -0.001 0.000 0.275 69 C C 2.756 177.831 174.990 0.140 0.000 1.200 69 C CA 2.096 61.205 59.018 0.150 0.000 1.756 69 C CB -1.540 26.256 27.740 0.093 0.000 2.050 69 C HN 0.665 nan 8.230 nan 0.000 0.460 70 Q N 0.076 119.945 119.800 0.115 0.000 2.002 70 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 70 Q C 2.467 178.546 176.000 0.131 0.000 0.988 70 Q CA 2.171 58.034 55.803 0.099 0.000 0.843 70 Q CB -0.446 28.337 28.738 0.074 0.000 0.908 70 Q HN 0.719 nan 8.270 nan 0.000 0.420 71 S N 0.975 116.777 115.700 0.171 0.000 2.420 71 S HA -0.168 4.302 4.470 -0.001 0.000 0.237 71 S C 1.745 176.524 174.600 0.298 0.000 1.023 71 S CA 0.937 59.271 58.200 0.224 0.000 0.991 71 S CB -0.210 63.118 63.200 0.213 0.000 0.792 71 S HN 0.192 nan 8.310 nan 0.000 0.488 72 L N 1.414 122.815 121.223 0.296 0.000 2.022 72 L HA 0.223 4.563 4.340 -0.001 0.000 0.204 72 L C 1.906 178.765 176.870 -0.017 0.000 1.076 72 L CA 1.424 56.252 54.840 -0.020 0.000 0.749 72 L CB -0.710 41.298 42.059 -0.085 0.000 0.903 72 L HN 0.337 nan 8.230 nan 0.000 0.439 73 L N -0.406 120.839 121.223 0.036 0.000 2.642 73 L HA -0.147 4.192 4.340 -0.001 0.000 0.236 73 L C 2.074 178.985 176.870 0.068 0.000 1.169 73 L CA 0.651 55.520 54.840 0.047 0.000 0.851 73 L CB -0.276 41.817 42.059 0.056 0.000 0.968 73 L HN 0.284 nan 8.230 nan 0.000 0.453 74 R N -0.553 119.992 120.500 0.076 0.000 2.280 74 R HA 0.112 4.451 4.340 -0.001 0.000 0.195 74 R C 1.581 177.934 176.300 0.087 0.000 0.935 74 R CA 0.697 56.850 56.100 0.088 0.000 1.033 74 R CB -0.242 30.116 30.300 0.097 0.000 0.964 74 R HN 0.445 nan 8.270 nan 0.000 0.489 75 L N 0.339 121.598 121.223 0.059 0.000 2.478 75 L HA 0.046 4.386 4.340 -0.001 0.000 0.223 75 L C 0.470 177.396 176.870 0.094 0.000 1.140 75 L CA 0.432 55.293 54.840 0.036 0.000 0.842 75 L CB -0.142 41.887 42.059 -0.050 0.000 0.953 75 L HN 0.126 nan 8.230 nan 0.000 0.452 76 N N 0.448 119.245 118.700 0.161 0.000 2.314 76 N HA -0.010 4.729 4.740 -0.001 0.000 0.200 76 N C 0.139 175.832 175.510 0.305 0.000 1.135 76 N CA 0.001 53.249 53.050 0.331 0.000 0.835 76 N CB -0.135 38.490 38.487 0.229 0.000 0.989 76 N HN 0.510 nan 8.380 nan 0.000 0.478 77 E N 0.113 120.450 120.200 0.229 0.000 2.442 77 E HA -0.090 4.259 4.350 -0.001 0.000 0.262 77 E C -0.343 176.400 176.600 0.239 0.000 1.004 77 E CA -0.387 56.132 56.400 0.199 0.000 0.928 77 E CB 0.454 30.249 29.700 0.158 0.000 0.937 77 E HN 0.143 nan 8.360 nan 0.000 0.446 78 F N 3.162 123.131 119.950 0.032 0.000 2.496 78 F HA 0.172 4.698 4.527 -0.001 0.000 0.344 78 F C -0.024 175.795 175.800 0.032 0.000 1.155 78 F CA 0.371 58.352 58.000 -0.033 0.000 1.302 78 F CB 0.552 39.512 39.000 -0.067 0.000 1.159 78 F HN 0.849 nan 8.300 nan 0.000 0.595 79 N N 2.968 121.331 118.700 -0.561 0.000 3.265 79 N HA 0.165 4.904 4.740 -0.001 0.000 0.235 79 N C -1.875 173.337 175.510 -0.497 0.000 1.343 79 N CA -0.892 52.026 53.050 -0.219 0.000 0.904 79 N CB 0.568 39.057 38.487 0.004 0.000 1.492 79 N HN 0.544 nan 8.380 nan 0.000 0.504 80 L N 0.076 121.192 121.223 -0.178 0.000 2.998 80 L HA 0.352 4.692 4.340 -0.001 0.000 0.234 80 L C 0.189 177.001 176.870 -0.096 0.000 1.350 80 L CA -0.395 54.355 54.840 -0.149 0.000 1.202 80 L CB -0.522 41.532 42.059 -0.009 0.000 1.583 80 L HN 0.270 nan 8.230 nan 0.000 0.456 81 R N 0.632 121.077 120.500 -0.092 0.000 2.404 81 R HA 0.306 4.646 4.340 -0.001 0.000 0.291 81 R C 0.604 176.858 176.300 -0.077 0.000 1.025 81 R CA -0.285 55.782 56.100 -0.055 0.000 0.991 81 R CB 1.139 31.423 30.300 -0.027 0.000 1.053 81 R HN 0.216 nan 8.270 nan 0.000 0.479 82 T N -0.433 114.068 114.554 -0.089 0.000 2.734 82 T HA 0.114 4.464 4.350 -0.001 0.000 0.314 82 T C -2.061 172.524 174.700 -0.191 0.000 1.057 82 T CA -0.939 61.092 62.100 -0.114 0.000 1.047 82 T CB -0.232 68.575 68.868 -0.102 0.000 0.991 82 T HN 0.391 nan 8.240 nan 0.000 0.540 83 P HA -0.160 nan 4.420 nan 0.000 0.054 83 P C -0.888 176.032 177.300 -0.633 0.000 0.727 83 P CA 0.585 63.441 63.100 -0.405 0.000 1.037 83 P CB -0.959 30.469 31.700 -0.453 0.000 1.829 84 F N 3.346 122.982 119.950 -0.523 0.000 2.427 84 F HA 0.443 4.969 4.527 -0.001 0.000 0.352 84 F C 0.131 175.622 175.800 -0.514 0.000 1.100 84 F CA -0.387 57.336 58.000 -0.463 0.000 1.191 84 F CB 0.361 39.192 39.000 -0.281 0.000 1.128 84 F HN -0.014 nan 8.300 nan 0.000 0.533 85 F N 4.434 123.913 119.950 -0.785 0.000 2.371 85 F HA 0.271 4.798 4.527 -0.001 0.000 0.363 85 F C 0.600 176.005 175.800 -0.657 0.000 1.122 85 F CA -0.618 57.050 58.000 -0.554 0.000 1.129 85 F CB 0.900 39.646 39.000 -0.423 0.000 1.173 85 F HN 0.336 nan 8.300 nan 0.000 0.489 86 T N 3.750 118.195 114.554 -0.182 0.000 2.832 86 T HA 0.362 4.711 4.350 -0.001 0.000 0.296 86 T C -0.126 174.517 174.700 -0.095 0.000 0.968 86 T CA -0.382 61.680 62.100 -0.064 0.000 1.107 86 T CB 1.063 69.841 68.868 -0.150 0.000 0.916 86 T HN 0.198 nan 8.240 nan 0.000 0.517 87 V N 3.444 123.356 119.914 -0.003 0.000 2.398 87 V HA 0.788 4.907 4.120 -0.001 0.000 0.286 87 V C 0.685 176.815 176.094 0.060 0.000 1.026 87 V CA -0.234 62.066 62.300 -0.001 0.000 0.868 87 V CB 1.331 33.105 31.823 -0.082 0.000 0.982 87 V HN 1.065 nan 8.190 nan 0.000 0.443 88 G N 3.898 112.757 108.800 0.098 0.000 2.921 88 G HA2 0.707 4.666 3.960 -0.001 0.000 0.291 88 G HA3 0.707 4.666 3.960 -0.001 0.000 0.291 88 G C -2.121 172.814 174.900 0.059 0.000 1.370 88 G CA -0.684 44.475 45.100 0.099 0.000 0.847 88 G HN 0.406 nan 8.290 nan 0.000 0.532 89 L N 0.809 122.063 121.223 0.051 0.000 2.356 89 L HA 0.461 4.801 4.340 -0.001 0.000 0.277 89 L C 0.411 177.298 176.870 0.029 0.000 0.996 89 L CA -0.822 54.038 54.840 0.034 0.000 0.822 89 L CB 1.347 43.425 42.059 0.031 0.000 1.256 89 L HN 0.713 nan 8.230 nan 0.000 0.413 90 N N 1.390 120.105 118.700 0.025 0.000 2.178 90 N HA -0.089 4.651 4.740 -0.001 0.000 0.217 90 N C 0.505 176.025 175.510 0.016 0.000 1.342 90 N CA 0.645 53.707 53.050 0.019 0.000 0.884 90 N CB 0.536 39.037 38.487 0.022 0.000 1.105 90 N HN 0.641 nan 8.380 nan 0.000 0.444 91 E N -0.261 119.947 120.200 0.013 0.000 2.463 91 E HA 0.006 4.356 4.350 -0.001 0.000 0.191 91 E C -0.272 176.335 176.600 0.012 0.000 1.083 91 E CA 0.510 56.917 56.400 0.010 0.000 0.872 91 E CB 0.090 29.794 29.700 0.005 0.000 0.966 91 E HN 0.409 nan 8.360 nan 0.000 0.491 92 K N 0.613 121.023 120.400 0.015 0.000 3.413 92 K HA 0.119 4.439 4.320 -0.001 0.000 0.180 92 K C -0.720 175.892 176.600 0.020 0.000 1.038 92 K CA -0.332 55.965 56.287 0.016 0.000 0.864 92 K CB 0.724 33.233 32.500 0.015 0.000 0.739 92 K HN -0.166 nan 8.250 nan 0.000 0.477 93 K N 1.506 121.919 120.400 0.022 0.000 3.071 93 K HA -0.190 4.130 4.320 -0.001 0.000 0.262 93 K C -1.053 175.564 176.600 0.028 0.000 0.977 93 K CA 0.939 57.242 56.287 0.026 0.000 0.721 93 K CB -1.221 31.296 32.500 0.027 0.000 1.293 93 K HN 0.432 nan 8.250 nan 0.000 0.475 94 D N -0.331 120.085 120.400 0.026 0.000 2.256 94 D HA 0.324 4.964 4.640 -0.001 0.000 0.246 94 D C 0.766 177.082 176.300 0.025 0.000 1.042 94 D CA -0.271 53.745 54.000 0.027 0.000 0.841 94 D CB 1.409 42.225 40.800 0.027 0.000 1.223 94 D HN 0.255 nan 8.370 nan 0.000 0.470 95 G N 0.411 109.224 108.800 0.022 0.000 2.321 95 G HA2 0.311 4.270 3.960 -0.001 0.000 0.237 95 G HA3 0.311 4.270 3.960 -0.001 0.000 0.237 95 G C -0.277 174.635 174.900 0.021 0.000 1.282 95 G CA 0.102 45.207 45.100 0.009 0.000 0.886 95 G HN 0.292 nan 8.290 nan 0.000 0.528 96 V N 3.122 123.054 119.914 0.030 0.000 2.817 96 V HA 0.555 4.674 4.120 -0.001 0.000 0.303 96 V C -1.036 175.132 176.094 0.123 0.000 1.151 96 V CA -0.587 61.757 62.300 0.072 0.000 0.929 96 V CB 2.394 34.257 31.823 0.067 0.000 1.030 96 V HN 0.689 nan 8.190 nan 0.000 0.427 97 V N 7.135 127.140 119.914 0.151 0.000 2.524 97 V HA 0.665 4.784 4.120 -0.001 0.000 0.297 97 V C -0.719 175.529 176.094 0.257 0.000 1.035 97 V CA -0.511 61.877 62.300 0.147 0.000 0.867 97 V CB 1.596 33.404 31.823 -0.025 0.000 1.004 97 V HN 1.070 nan 8.190 nan 0.000 0.426 98 H N 1.903 121.062 119.070 0.149 0.000 2.931 98 H HA 0.887 5.442 4.556 -0.001 0.000 0.331 98 H C -0.971 174.526 175.328 0.282 0.000 1.273 98 H CA -0.932 55.257 56.048 0.235 0.000 1.171 98 H CB 2.331 32.218 29.762 0.208 0.000 1.898 98 H HN 0.461 nan 8.280 nan 0.000 0.562 99 T N 0.437 115.189 114.554 0.330 0.000 2.769 99 T HA 0.594 4.944 4.350 -0.001 0.000 0.306 99 T C -0.745 174.151 174.700 0.326 0.000 1.400 99 T CA -1.129 61.080 62.100 0.181 0.000 1.007 99 T CB 2.450 71.316 68.868 -0.003 0.000 1.392 99 T HN 0.881 nan 8.240 nan 0.000 0.500 100 R N 0.297 120.927 120.500 0.216 0.000 2.668 100 R HA 0.891 5.231 4.340 -0.001 0.000 0.272 100 R C -1.877 174.549 176.300 0.210 0.000 1.019 100 R CA -1.061 55.151 56.100 0.187 0.000 0.894 100 R CB 1.523 31.887 30.300 0.106 0.000 1.228 100 R HN 0.598 nan 8.270 nan 0.000 0.460 101 I N 1.460 122.067 120.570 0.060 0.000 2.710 101 I HA 0.330 4.500 4.170 -0.001 0.000 0.290 101 I C -2.550 173.038 176.117 -0.883 0.000 1.318 101 I CA -2.357 58.740 61.300 -0.338 0.000 1.045 101 I CB 3.277 41.172 38.000 -0.175 0.000 1.307 101 I HN 0.537 nan 8.210 nan 0.000 0.424 102 P HA 0.042 nan 4.420 nan 0.000 0.272 102 P C 0.153 177.049 177.300 -0.674 0.000 1.223 102 P CA -0.289 61.811 63.100 -1.666 0.000 0.784 102 P CB 1.664 32.510 31.700 -1.423 0.000 0.923 103 L N 2.184 123.139 121.223 -0.447 0.000 2.307 103 L HA 0.119 4.458 4.340 -0.001 0.000 0.211 103 L C 1.178 177.962 176.870 -0.143 0.000 1.099 103 L CA 0.581 55.302 54.840 -0.199 0.000 0.816 103 L CB -1.160 40.828 42.059 -0.119 0.000 0.952 103 L HN 0.306 nan 8.230 nan 0.000 0.455 104 L N 1.560 122.685 121.223 -0.163 0.000 2.615 104 L HA -0.022 4.318 4.340 -0.001 0.000 0.271 104 L C 1.065 177.882 176.870 -0.088 0.000 1.183 104 L CA 0.813 55.596 54.840 -0.095 0.000 0.933 104 L CB -1.019 40.993 42.059 -0.079 0.000 1.199 104 L HN 0.553 nan 8.230 nan 0.000 0.487 105 N N 2.932 121.600 118.700 -0.052 0.000 2.754 105 N HA -0.250 4.490 4.740 -0.001 0.000 0.248 105 N C -0.906 174.575 175.510 -0.049 0.000 1.093 105 N CA 0.615 53.640 53.050 -0.042 0.000 0.699 105 N CB -0.565 37.897 38.487 -0.042 0.000 1.016 105 N HN 0.534 nan 8.380 nan 0.000 0.552 106 L N 1.225 122.419 121.223 -0.047 0.000 2.372 106 L HA 0.476 4.816 4.340 -0.001 0.000 0.274 106 L C -0.251 176.616 176.870 -0.005 0.000 0.988 106 L CA -0.483 54.332 54.840 -0.040 0.000 0.833 106 L CB 1.493 43.511 42.059 -0.068 0.000 1.236 106 L HN 0.023 nan 8.230 nan 0.000 0.410 107 D N 1.568 121.967 120.400 -0.002 0.000 2.358 107 D HA 0.127 4.767 4.640 -0.001 0.000 0.244 107 D C 1.241 177.554 176.300 0.022 0.000 1.163 107 D CA 0.191 54.197 54.000 0.010 0.000 0.945 107 D CB 1.014 41.814 40.800 0.000 0.000 1.152 107 D HN 0.670 nan 8.370 nan 0.000 0.451 108 N N 1.196 119.908 118.700 0.019 0.000 2.309 108 N HA -0.144 4.595 4.740 -0.001 0.000 0.182 108 N C 1.575 177.087 175.510 0.004 0.000 1.018 108 N CA 0.872 53.931 53.050 0.014 0.000 0.876 108 N CB -0.364 38.110 38.487 -0.020 0.000 0.972 108 N HN 0.221 nan 8.380 nan 0.000 0.434 109 V N 1.015 120.928 119.914 -0.002 0.000 2.295 109 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 109 V C 1.734 177.830 176.094 0.004 0.000 1.049 109 V CA 1.416 63.714 62.300 -0.004 0.000 1.024 109 V CB -0.719 31.100 31.823 -0.006 0.000 0.648 109 V HN 0.409 nan 8.190 nan 0.000 0.447 113 R N 0.953 121.485 120.500 0.054 0.000 2.094 113 R HA -0.090 4.250 4.340 -0.001 0.000 0.239 113 R C 2.097 178.424 176.300 0.046 0.000 1.137 113 R CA 2.160 58.288 56.100 0.046 0.000 0.943 113 R CB -0.710 29.601 30.300 0.017 0.000 0.850 113 R HN -0.017 nan 8.270 nan 0.000 0.433 114 V N 1.319 121.223 119.914 -0.017 0.000 2.282 114 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 114 V C 2.079 178.127 176.094 -0.076 0.000 1.057 114 V CA 2.176 64.422 62.300 -0.091 0.000 1.032 114 V CB -0.661 30.950 31.823 -0.355 0.000 0.645 114 V HN 0.221 nan 8.190 nan 0.000 0.447 115 F N 1.044 120.856 119.950 -0.230 0.000 2.026 115 F HA -0.208 4.319 4.527 -0.001 0.000 0.296 115 F C 2.627 178.398 175.800 -0.050 0.000 1.133 115 F CA 2.264 60.228 58.000 -0.059 0.000 1.188 115 F CB -0.338 38.733 39.000 0.118 0.000 0.968 115 F HN 0.099 nan 8.300 nan 0.000 0.476 116 E N 0.793 121.137 120.200 0.240 0.000 2.065 116 E HA -0.303 4.046 4.350 -0.001 0.000 0.201 116 E C 2.382 178.941 176.600 -0.070 0.000 1.016 116 E CA 1.416 57.881 56.400 0.108 0.000 0.818 116 E CB -1.182 28.604 29.700 0.144 0.000 0.749 116 E HN 0.533 nan 8.360 nan 0.000 0.453 117 A N 1.390 124.183 122.820 -0.045 0.000 1.892 117 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 117 A C 2.281 179.603 177.584 -0.437 0.000 1.188 117 A CA 1.795 53.767 52.037 -0.109 0.000 0.631 117 A CB -0.731 18.342 19.000 0.121 0.000 0.822 117 A HN 0.269 nan 8.150 nan 0.000 0.447 118 L N -0.491 120.418 121.223 -0.523 0.000 2.083 118 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 118 L C 2.235 178.778 176.870 -0.545 0.000 1.083 118 L CA 1.563 55.921 54.840 -0.803 0.000 0.752 118 L CB -0.543 41.263 42.059 -0.421 0.000 0.899 118 L HN 0.440 nan 8.230 nan 0.000 0.433 119 L N -0.434 120.525 121.223 -0.440 0.000 1.955 119 L HA -0.283 4.057 4.340 -0.001 0.000 0.213 119 L C 2.460 179.195 176.870 -0.225 0.000 1.072 119 L CA 1.946 56.599 54.840 -0.312 0.000 0.755 119 L CB -0.671 41.258 42.059 -0.218 0.000 0.888 119 L HN 0.438 nan 8.230 nan 0.000 0.432 120 N N 0.050 118.636 118.700 -0.189 0.000 2.060 120 N HA -0.277 4.463 4.740 -0.001 0.000 0.195 120 N C 1.772 177.171 175.510 -0.185 0.000 1.028 120 N CA 1.707 54.670 53.050 -0.145 0.000 0.861 120 N CB -0.511 37.906 38.487 -0.116 0.000 1.029 120 N HN 0.225 nan 8.380 nan 0.000 0.428 121 L N 1.512 122.554 121.223 -0.301 0.000 2.042 121 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 121 L C 2.265 178.992 176.870 -0.239 0.000 1.076 121 L CA 1.474 56.124 54.840 -0.316 0.000 0.749 121 L CB -0.542 41.182 42.059 -0.557 0.000 0.893 121 L HN 0.016 nan 8.230 nan 0.000 0.432 122 S N -0.291 115.262 115.700 -0.246 0.000 2.382 122 S HA -0.121 4.349 4.470 -0.001 0.000 0.228 122 S C 1.852 176.393 174.600 -0.098 0.000 1.027 122 S CA 0.988 59.092 58.200 -0.161 0.000 0.991 122 S CB -0.971 62.141 63.200 -0.147 0.000 0.823 122 S HN 0.727 nan 8.310 nan 0.000 0.469 123 G N 1.812 110.556 108.800 -0.094 0.000 2.552 123 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 123 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 123 G C 1.171 176.053 174.900 -0.030 0.000 1.240 123 G CA 0.831 45.902 45.100 -0.049 0.000 0.796 123 G HN 0.537 nan 8.290 nan 0.000 0.568 124 E N -0.098 120.078 120.200 -0.040 0.000 2.114 124 E HA -0.162 4.187 4.350 -0.001 0.000 0.199 124 E C 2.652 179.271 176.600 0.031 0.000 1.008 124 E CA 1.313 57.707 56.400 -0.009 0.000 0.810 124 E CB -0.300 29.384 29.700 -0.027 0.000 0.739 124 E HN 0.292 nan 8.360 nan 0.000 0.456 125 V N 1.144 121.051 119.914 -0.011 0.000 2.548 125 V HA -0.218 3.901 4.120 -0.001 0.000 0.249 125 V C 2.316 178.458 176.094 0.081 0.000 1.055 125 V CA 1.598 63.898 62.300 0.001 0.000 1.065 125 V CB -0.337 31.398 31.823 -0.147 0.000 0.681 125 V HN 0.181 nan 8.190 nan 0.000 0.462 126 K N 0.448 120.870 120.400 0.037 0.000 2.057 126 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 126 K C 1.348 178.000 176.600 0.087 0.000 1.050 126 K CA 1.149 57.469 56.287 0.055 0.000 0.935 126 K CB -0.028 32.484 32.500 0.020 0.000 0.715 126 K HN 0.316 nan 8.250 nan 0.000 0.439 127 K N 0.488 120.930 120.400 0.070 0.000 3.100 127 K HA 0.040 4.360 4.320 -0.001 0.000 0.256 127 K C -0.098 176.544 176.600 0.069 0.000 1.146 127 K CA 0.171 56.492 56.287 0.057 0.000 1.233 127 K CB 0.615 33.133 32.500 0.032 0.000 1.226 127 K HN 0.157 nan 8.250 nan 0.000 0.442 128 T N -1.488 113.141 114.554 0.125 0.000 3.555 128 T HA 0.082 4.432 4.350 -0.001 0.000 0.290 128 T C 0.542 175.205 174.700 -0.062 0.000 0.893 128 T CA -0.142 61.990 62.100 0.053 0.000 1.029 128 T CB -0.036 68.933 68.868 0.168 0.000 1.188 128 T HN 0.112 nan 8.240 nan 0.000 0.526 129 F N 1.842 121.790 119.950 -0.002 0.000 2.724 129 F HA 0.583 5.109 4.527 -0.001 0.000 0.306 129 F C 1.594 177.397 175.800 0.004 0.000 1.100 129 F CA 0.212 58.214 58.000 0.003 0.000 1.255 129 F CB 0.289 39.292 39.000 0.005 0.000 1.072 129 F HN 0.419 nan 8.300 nan 0.000 0.589 130 G N 0.000 108.910 108.800 0.183 0.000 5.446 130 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 130 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 130 G CA 0.000 45.163 45.100 0.104 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925