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 1pm4_1_B DATA FIRST_RESID 15 DATA SEQUENCE IPNIATYTGT IQGKGEVcII GNKEGKTRGG ELYAVLHSTN VNADMTLILL DATA SEQUENCE RNVGGNGWGE IKRNDIDKPL KYEDYYTSGL SWIWKIKNNS SETSNYSLDA DATA SEQUENCE TVHDDKEDSD VLTKcPV 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 15 I HA 0.000 nan 4.170 nan 0.000 0.288 15 I C 0.000 176.132 176.117 0.025 0.000 1.063 15 I CA 0.000 61.312 61.300 0.020 0.000 1.566 15 I CB 0.000 38.017 38.000 0.029 0.000 1.214 16 P HA 0.416 nan 4.420 nan 0.000 0.272 16 P C -0.750 176.568 177.300 0.029 0.000 1.240 16 P CA -0.004 63.106 63.100 0.017 0.000 0.791 16 P CB 0.775 32.467 31.700 -0.013 0.000 0.978 17 N N 1.138 119.868 118.700 0.050 0.000 3.029 17 N HA 0.137 4.843 4.740 -0.058 0.000 0.198 17 N C -1.296 174.275 175.510 0.102 0.000 1.444 17 N CA -0.251 52.840 53.050 0.068 0.000 0.784 17 N CB -0.126 38.412 38.487 0.086 0.000 1.539 17 N HN 0.179 nan 8.380 nan 0.000 0.582 18 I N 1.450 122.064 120.570 0.073 0.000 2.352 18 I HA 0.513 4.648 4.170 -0.058 0.000 0.290 18 I C 1.050 177.213 176.117 0.078 0.000 1.036 18 I CA -0.680 60.684 61.300 0.106 0.000 1.336 18 I CB 0.169 38.212 38.000 0.072 0.000 1.407 18 I HN 0.312 nan 8.210 nan 0.000 0.497 19 A N 5.507 128.378 122.820 0.085 0.000 2.288 19 A HA 0.851 5.137 4.320 -0.058 0.000 0.328 19 A C -0.032 177.523 177.584 -0.049 0.000 1.123 19 A CA -0.426 51.597 52.037 -0.023 0.000 0.861 19 A CB 0.971 19.908 19.000 -0.105 0.000 1.272 19 A HN 0.641 nan 8.150 nan 0.000 0.490 20 T N 1.107 115.572 114.554 -0.149 0.000 2.815 20 T HA 0.504 4.820 4.350 -0.058 0.000 0.289 20 T C -1.450 173.139 174.700 -0.184 0.000 1.000 20 T CA 0.198 62.249 62.100 -0.082 0.000 0.958 20 T CB 0.074 68.932 68.868 -0.018 0.000 0.944 20 T HN 0.366 nan 8.240 nan 0.000 0.442 21 Y N 2.380 122.716 120.300 0.058 0.000 2.320 21 Y HA 0.533 5.100 4.550 0.029 0.000 0.334 21 Y C 1.321 177.227 175.900 0.010 0.000 1.055 21 Y CA -0.693 57.450 58.100 0.072 0.000 1.143 21 Y CB 1.307 39.861 38.460 0.156 0.000 1.193 21 Y HN 0.608 nan 8.280 nan 0.000 0.477 22 T N -0.226 114.333 114.554 0.007 0.000 2.907 22 T HA 0.961 5.276 4.350 -0.058 0.000 0.292 22 T C -0.052 174.359 174.700 -0.482 0.000 1.043 22 T CA -0.505 61.432 62.100 -0.272 0.000 1.003 22 T CB 2.106 70.876 68.868 -0.164 0.000 1.084 22 T HN 0.966 nan 8.240 nan 0.000 0.483 23 G N 0.227 108.477 108.800 -0.917 0.000 2.427 23 G HA2 0.562 4.487 3.960 -0.058 0.000 0.306 23 G HA3 0.562 4.487 3.960 -0.058 0.000 0.306 23 G C -1.449 173.149 174.900 -0.504 0.000 1.280 23 G CA -0.728 43.951 45.100 -0.702 0.000 0.837 23 G HN 0.870 nan 8.290 nan 0.000 0.482 24 T N 0.347 114.853 114.554 -0.081 0.000 2.861 24 T HA 0.642 4.958 4.350 -0.058 0.000 0.287 24 T C -0.918 173.939 174.700 0.263 0.000 1.003 24 T CA -0.219 61.937 62.100 0.093 0.000 0.977 24 T CB 1.704 70.596 68.868 0.040 0.000 0.996 24 T HN 0.620 nan 8.240 nan 0.000 0.448 25 I N 2.826 123.549 120.570 0.256 0.000 2.418 25 I HA 0.366 4.501 4.170 -0.058 0.000 0.287 25 I C -0.151 176.014 176.117 0.080 0.000 1.008 25 I CA -0.706 60.689 61.300 0.157 0.000 1.104 25 I CB 1.528 39.581 38.000 0.087 0.000 1.264 25 I HN 0.616 nan 8.210 nan 0.000 0.438 26 Q N 4.207 124.038 119.800 0.051 0.000 2.454 26 Q HA 0.299 4.605 4.340 -0.058 0.000 0.247 26 Q C 0.499 176.510 176.000 0.018 0.000 1.028 26 Q CA -0.168 55.654 55.803 0.031 0.000 0.910 26 Q CB 0.553 29.304 28.738 0.022 0.000 1.276 26 Q HN 0.799 nan 8.270 nan 0.000 0.489 27 G N 1.547 110.356 108.800 0.015 0.000 2.225 27 G HA2 -0.063 3.862 3.960 -0.058 0.000 0.245 27 G HA3 -0.063 3.862 3.960 -0.058 0.000 0.245 27 G C 0.042 174.942 174.900 0.001 0.000 1.249 27 G CA -0.285 44.820 45.100 0.008 0.000 0.919 27 G HN 0.621 nan 8.290 nan 0.000 0.486 28 K N -0.057 120.340 120.400 -0.004 0.000 3.547 28 K HA -0.147 4.138 4.320 -0.058 0.000 0.309 28 K C 1.133 177.723 176.600 -0.018 0.000 1.324 28 K CA 1.154 57.434 56.287 -0.011 0.000 0.988 28 K CB -1.878 30.617 32.500 -0.009 0.000 1.261 28 K HN 1.083 nan 8.250 nan 0.000 0.444 29 G N 1.556 110.345 108.800 -0.018 0.000 2.606 29 G HA2 0.351 4.277 3.960 -0.058 0.000 0.252 29 G HA3 0.351 4.277 3.960 -0.058 0.000 0.252 29 G C -0.113 174.758 174.900 -0.048 0.000 1.206 29 G CA -0.107 44.977 45.100 -0.027 0.000 0.861 29 G HN 0.299 nan 8.290 nan 0.000 0.561 30 E N -1.231 118.934 120.200 -0.058 0.000 2.266 30 E HA 0.608 4.923 4.350 -0.058 0.000 0.268 30 E C -1.554 174.988 176.600 -0.097 0.000 0.879 30 E CA -0.946 55.404 56.400 -0.083 0.000 0.762 30 E CB 2.493 32.148 29.700 -0.075 0.000 1.199 30 E HN 0.230 nan 8.360 nan 0.000 0.422 31 V N 1.890 121.720 119.914 -0.140 0.000 2.638 31 V HA 0.356 4.441 4.120 -0.058 0.000 0.306 31 V C -0.841 175.162 176.094 -0.152 0.000 1.052 31 V CA -0.709 61.502 62.300 -0.147 0.000 0.885 31 V CB 1.813 33.504 31.823 -0.219 0.000 0.999 31 V HN 0.944 nan 8.190 nan 0.000 0.424 32 c N 5.860 124.379 118.600 -0.136 0.000 2.379 32 c HA 0.689 5.224 4.570 -0.058 0.000 0.323 32 c C -0.128 173.873 174.090 -0.149 0.000 1.262 32 c CA -0.642 55.598 56.329 -0.149 0.000 1.581 32 c CB 0.668 43.060 42.510 -0.197 0.000 2.221 32 c HN 0.726 nan 8.230 nan 0.000 0.497 33 I N 4.065 124.557 120.570 -0.130 0.000 2.418 33 I HA 0.419 4.554 4.170 -0.058 0.000 0.287 33 I C -0.167 175.867 176.117 -0.139 0.000 1.008 33 I CA -0.293 60.903 61.300 -0.174 0.000 1.104 33 I CB 1.204 39.025 38.000 -0.298 0.000 1.264 33 I HN 0.606 nan 8.210 nan 0.000 0.438 34 I N 4.823 125.281 120.570 -0.186 0.000 2.612 34 I HA 0.626 4.761 4.170 -0.058 0.000 0.295 34 I C 0.328 176.273 176.117 -0.288 0.000 1.011 34 I CA 0.086 61.232 61.300 -0.257 0.000 1.326 34 I CB 1.300 39.157 38.000 -0.237 0.000 1.427 34 I HN 0.642 nan 8.210 nan 0.000 0.537 35 G N 3.111 111.500 108.800 -0.684 0.000 2.524 35 G HA2 0.224 4.149 3.960 -0.058 0.000 0.310 35 G HA3 0.224 4.149 3.960 -0.058 0.000 0.310 35 G C -0.358 173.754 174.900 -1.315 0.000 1.279 35 G CA -0.571 43.912 45.100 -1.029 0.000 0.974 35 G HN 0.762 nan 8.290 nan 0.000 0.484 36 N N -0.337 117.859 118.700 -0.841 0.000 2.714 36 N HA -0.194 4.512 4.740 -0.058 0.000 0.252 36 N C 1.741 177.014 175.510 -0.396 0.000 1.014 36 N CA 1.163 53.834 53.050 -0.632 0.000 0.735 36 N CB -0.477 37.492 38.487 -0.863 0.000 0.924 36 N HN 0.903 nan 8.380 nan 0.000 0.540 37 K N -0.949 119.298 120.400 -0.255 0.000 2.152 37 K HA -0.125 4.160 4.320 -0.058 0.000 0.206 37 K C 0.826 177.378 176.600 -0.080 0.000 1.048 37 K CA 1.232 57.441 56.287 -0.130 0.000 0.933 37 K CB -0.015 32.434 32.500 -0.085 0.000 0.721 37 K HN 0.227 nan 8.250 nan 0.000 0.447 38 E N 0.835 120.992 120.200 -0.072 0.000 2.516 38 E HA -0.032 4.283 4.350 -0.058 0.000 0.199 38 E C 0.849 177.415 176.600 -0.057 0.000 1.069 38 E CA 0.821 57.202 56.400 -0.033 0.000 0.876 38 E CB -0.183 29.530 29.700 0.022 0.000 0.843 38 E HN 0.645 nan 8.360 nan 0.000 0.530 39 G N 2.543 111.274 108.800 -0.114 0.000 2.390 39 G HA2 -0.335 3.591 3.960 -0.058 0.000 0.299 39 G HA3 -0.335 3.591 3.960 -0.058 0.000 0.299 39 G C 0.187 175.041 174.900 -0.077 0.000 1.002 39 G CA 0.801 45.840 45.100 -0.101 0.000 0.979 39 G HN 0.194 nan 8.290 nan 0.000 0.513 40 K N -0.179 120.145 120.400 -0.126 0.000 2.127 40 K HA 0.470 4.755 4.320 -0.058 0.000 0.240 40 K C 1.162 177.753 176.600 -0.015 0.000 1.024 40 K CA 0.175 56.451 56.287 -0.019 0.000 0.918 40 K CB 0.440 33.045 32.500 0.175 0.000 1.108 40 K HN 0.331 nan 8.250 nan 0.000 0.485 41 T N 0.127 114.745 114.554 0.107 0.000 2.752 41 T HA 0.315 4.630 4.350 -0.058 0.000 0.295 41 T C -0.110 174.720 174.700 0.217 0.000 0.923 41 T CA -0.617 61.559 62.100 0.127 0.000 1.112 41 T CB 0.469 69.405 68.868 0.114 0.000 0.884 41 T HN 0.521 nan 8.240 nan 0.000 0.525 42 R N 2.433 123.046 120.500 0.188 0.000 3.172 42 R HA 0.446 4.752 4.340 -0.058 0.000 0.259 42 R C -0.090 176.310 176.300 0.167 0.000 1.618 42 R CA -0.037 56.214 56.100 0.251 0.000 1.047 42 R CB 0.444 31.009 30.300 0.441 0.000 1.438 42 R HN 0.969 nan 8.270 nan 0.000 0.427 43 G N 0.731 109.613 108.800 0.137 0.000 2.557 43 G HA2 0.655 4.581 3.960 -0.058 0.000 0.292 43 G HA3 0.655 4.581 3.960 -0.058 0.000 0.292 43 G C 0.214 175.135 174.900 0.035 0.000 1.237 43 G CA 0.037 45.187 45.100 0.082 0.000 0.978 43 G HN 1.037 nan 8.290 nan 0.000 0.498 44 G N -1.078 107.654 108.800 -0.112 0.000 2.451 44 G HA2 -0.114 3.811 3.960 -0.058 0.000 0.208 44 G HA3 -0.114 3.811 3.960 -0.058 0.000 0.208 44 G C -0.169 174.610 174.900 -0.202 0.000 1.248 44 G CA 0.105 45.169 45.100 -0.061 0.000 0.989 44 G HN 0.839 nan 8.290 nan 0.000 0.559 45 E N 0.086 120.232 120.200 -0.090 0.000 2.289 45 E HA 0.490 4.806 4.350 -0.058 0.000 0.278 45 E C 0.138 176.702 176.600 -0.061 0.000 1.032 45 E CA -0.402 55.951 56.400 -0.078 0.000 0.854 45 E CB 0.315 30.012 29.700 -0.005 0.000 1.046 45 E HN 0.441 nan 8.360 nan 0.000 0.409 46 L N 5.013 126.195 121.223 -0.069 0.000 2.307 46 L HA 0.389 4.695 4.340 -0.058 0.000 0.282 46 L C -0.646 176.351 176.870 0.210 0.000 1.051 46 L CA -0.833 53.996 54.840 -0.019 0.000 0.804 46 L CB 0.810 42.743 42.059 -0.210 0.000 1.197 46 L HN 0.595 nan 8.230 nan 0.000 0.431 47 Y N 2.865 123.231 120.300 0.109 0.000 2.457 47 Y HA 0.762 5.271 4.550 -0.067 0.000 0.343 47 Y C -0.995 174.828 175.900 -0.128 0.000 0.994 47 Y CA -0.638 57.483 58.100 0.035 0.000 1.031 47 Y CB 1.850 40.313 38.460 0.005 0.000 1.246 47 Y HN 0.637 nan 8.280 nan 0.000 0.449 48 A N 4.470 126.706 122.820 -0.973 0.000 2.594 48 A HA 0.763 5.049 4.320 -0.058 0.000 0.295 48 A C -2.271 174.705 177.584 -1.013 0.000 1.071 48 A CA -0.555 50.799 52.037 -1.139 0.000 0.685 48 A CB 1.702 19.692 19.000 -1.684 0.000 1.285 48 A HN 1.153 nan 8.150 nan 0.000 0.405 49 V N 1.883 121.346 119.914 -0.752 0.000 2.808 49 V HA 0.711 4.796 4.120 -0.058 0.000 0.308 49 V C -1.759 174.002 176.094 -0.554 0.000 1.099 49 V CA -0.654 61.301 62.300 -0.574 0.000 0.920 49 V CB 1.735 33.278 31.823 -0.467 0.000 1.014 49 V HN 1.197 nan 8.190 nan 0.000 0.425 50 L N 6.988 127.919 121.223 -0.487 0.000 2.282 50 L HA 0.723 5.028 4.340 -0.058 0.000 0.288 50 L C -0.521 176.106 176.870 -0.406 0.000 1.033 50 L CA 0.389 55.028 54.840 -0.336 0.000 0.807 50 L CB 1.062 43.013 42.059 -0.180 0.000 1.209 50 L HN 0.748 nan 8.230 nan 0.000 0.423 51 H N 2.279 121.367 119.070 0.029 0.000 2.834 51 H HA 0.683 5.200 4.556 -0.064 0.000 0.369 51 H C -1.015 174.351 175.328 0.063 0.000 1.174 51 H CA -0.800 55.269 56.048 0.035 0.000 1.165 51 H CB 2.169 31.947 29.762 0.026 0.000 1.820 51 H HN 0.552 nan 8.280 nan 0.000 0.558 52 S N -0.565 115.252 115.700 0.195 0.000 2.546 52 S HA 0.189 4.625 4.470 -0.058 0.000 0.274 52 S C 0.861 175.505 174.600 0.073 0.000 1.121 52 S CA -0.094 58.180 58.200 0.122 0.000 0.887 52 S CB 1.047 64.308 63.200 0.102 0.000 1.094 52 S HN 0.756 nan 8.310 nan 0.000 0.474 53 T N 0.783 115.364 114.554 0.045 0.000 3.035 53 T HA 0.020 4.336 4.350 -0.058 0.000 0.268 53 T C 0.677 175.388 174.700 0.019 0.000 1.109 53 T CA 0.594 62.705 62.100 0.018 0.000 1.119 53 T CB -0.487 68.385 68.868 0.005 0.000 0.900 53 T HN 0.440 nan 8.240 nan 0.000 0.503 54 N N 2.319 121.038 118.700 0.031 0.000 2.401 54 N HA 0.130 4.835 4.740 -0.058 0.000 0.255 54 N C 1.376 176.902 175.510 0.027 0.000 1.110 54 N CA -0.116 52.950 53.050 0.027 0.000 0.949 54 N CB 1.560 40.066 38.487 0.031 0.000 1.110 54 N HN 0.194 nan 8.380 nan 0.000 0.490 55 V N 1.510 121.435 119.914 0.019 0.000 2.688 55 V HA -0.069 4.016 4.120 -0.058 0.000 0.256 55 V C 0.933 177.039 176.094 0.020 0.000 1.084 55 V CA 1.420 63.731 62.300 0.018 0.000 1.103 55 V CB -0.395 31.434 31.823 0.011 0.000 0.688 55 V HN 0.519 nan 8.190 nan 0.000 0.480 56 N N 1.111 119.822 118.700 0.019 0.000 2.268 56 N HA 0.405 5.111 4.740 -0.058 0.000 0.204 56 N C 0.713 176.235 175.510 0.021 0.000 1.124 56 N CA 0.697 53.757 53.050 0.018 0.000 0.838 56 N CB 0.598 39.094 38.487 0.014 0.000 0.994 56 N HN 0.696 nan 8.380 nan 0.000 0.489 57 A N 0.749 123.586 122.820 0.028 0.000 2.466 57 A HA 0.130 4.415 4.320 -0.058 0.000 0.238 57 A C 0.079 177.678 177.584 0.024 0.000 1.074 57 A CA 0.342 52.398 52.037 0.031 0.000 0.774 57 A CB 0.255 19.282 19.000 0.046 0.000 1.015 57 A HN 0.132 nan 8.150 nan 0.000 0.498 58 D N 1.372 121.783 120.400 0.018 0.000 2.336 58 D HA 0.531 5.136 4.640 -0.058 0.000 0.248 58 D C -0.867 175.435 176.300 0.003 0.000 1.326 58 D CA -0.032 53.974 54.000 0.010 0.000 0.973 58 D CB 0.246 41.050 40.800 0.007 0.000 1.255 58 D HN 0.468 nan 8.370 nan 0.000 0.558 59 M N 0.961 120.559 119.600 -0.002 0.000 2.593 59 M HA 0.482 4.927 4.480 -0.058 0.000 0.290 59 M C -0.578 175.708 176.300 -0.025 0.000 1.244 59 M CA -0.745 54.544 55.300 -0.018 0.000 0.857 59 M CB 2.806 35.394 32.600 -0.021 0.000 1.738 59 M HN 0.007 nan 8.290 nan 0.000 0.461 60 T N 2.033 116.566 114.554 -0.035 0.000 2.861 60 T HA 0.641 4.956 4.350 -0.058 0.000 0.287 60 T C -1.515 173.160 174.700 -0.040 0.000 1.003 60 T CA -0.584 61.497 62.100 -0.032 0.000 0.977 60 T CB 1.817 70.671 68.868 -0.024 0.000 0.996 60 T HN 0.481 nan 8.240 nan 0.000 0.448 61 L N 4.502 125.706 121.223 -0.032 0.000 2.287 61 L HA 0.689 4.994 4.340 -0.058 0.000 0.287 61 L C -1.307 175.584 176.870 0.036 0.000 1.022 61 L CA -0.416 54.419 54.840 -0.008 0.000 0.814 61 L CB 0.418 42.452 42.059 -0.042 0.000 1.217 61 L HN 0.609 nan 8.230 nan 0.000 0.420 62 I N 5.705 126.311 120.570 0.060 0.000 2.406 62 I HA 0.323 4.458 4.170 -0.058 0.000 0.290 62 I C -0.880 175.290 176.117 0.087 0.000 0.999 62 I CA -0.840 60.490 61.300 0.050 0.000 1.124 62 I CB 1.822 39.822 38.000 -0.000 0.000 1.289 62 I HN 0.459 nan 8.210 nan 0.000 0.441 63 L N 8.142 129.392 121.223 0.046 0.000 2.265 63 L HA 0.542 4.847 4.340 -0.058 0.000 0.288 63 L C -0.944 175.852 176.870 -0.122 0.000 1.058 63 L CA 0.135 54.918 54.840 -0.096 0.000 0.809 63 L CB 0.551 42.523 42.059 -0.145 0.000 1.179 63 L HN 0.448 nan 8.230 nan 0.000 0.429 64 L N 5.701 126.866 121.223 -0.098 0.000 2.334 64 L HA 0.709 5.015 4.340 -0.058 0.000 0.273 64 L C -0.036 176.951 176.870 0.194 0.000 1.013 64 L CA -0.852 54.019 54.840 0.052 0.000 0.816 64 L CB 1.554 43.675 42.059 0.104 0.000 1.278 64 L HN 0.518 nan 8.230 nan 0.000 0.431 65 R N 1.599 122.210 120.500 0.185 0.000 2.744 65 R HA 0.280 4.586 4.340 -0.058 0.000 0.279 65 R C -0.646 175.528 176.300 -0.210 0.000 0.977 65 R CA -0.768 55.379 56.100 0.078 0.000 0.906 65 R CB 1.942 32.238 30.300 -0.007 0.000 1.197 65 R HN 0.672 nan 8.270 nan 0.000 0.463 66 N N 2.135 120.434 118.700 -0.667 0.000 2.802 66 N HA -0.003 4.702 4.740 -0.058 0.000 0.288 66 N C 1.131 176.336 175.510 -0.510 0.000 1.268 66 N CA 0.067 52.514 53.050 -1.005 0.000 1.035 66 N CB -0.681 36.896 38.487 -1.517 0.000 1.353 66 N HN 0.526 nan 8.380 nan 0.000 0.522 67 V N -2.000 117.706 119.914 -0.347 0.000 0.701 67 V HA -0.329 3.757 4.120 -0.058 0.000 0.092 67 V C 0.932 176.846 176.094 -0.299 0.000 0.819 67 V CA 1.697 63.814 62.300 -0.304 0.000 3.101 67 V CB -1.705 29.959 31.823 -0.265 0.000 0.225 67 V HN 0.559 nan 8.190 nan 0.000 0.140 68 G N -0.781 107.863 108.800 -0.260 0.000 4.713 68 G HA2 0.691 4.617 3.960 -0.058 0.000 0.318 68 G HA3 0.691 4.617 3.960 -0.058 0.000 0.318 68 G C 0.742 175.544 174.900 -0.163 0.000 1.435 68 G CA 1.010 45.999 45.100 -0.185 0.000 0.965 68 G HN 2.423 nan 8.290 nan 0.000 0.542 69 G N 1.560 110.242 108.800 -0.198 0.000 2.339 69 G HA2 -0.313 3.612 3.960 -0.058 0.000 0.209 69 G HA3 -0.313 3.612 3.960 -0.058 0.000 0.209 69 G C 1.237 176.043 174.900 -0.157 0.000 1.015 69 G CA 0.365 45.367 45.100 -0.164 0.000 0.635 69 G HN 0.526 nan 8.290 nan 0.000 0.499 70 N N 2.429 121.037 118.700 -0.153 0.000 2.585 70 N HA 0.307 5.013 4.740 -0.058 0.000 0.188 70 N C 1.395 176.829 175.510 -0.127 0.000 1.102 70 N CA 2.415 55.392 53.050 -0.121 0.000 0.920 70 N CB -0.363 38.059 38.487 -0.108 0.000 0.963 70 N HN 1.903 nan 8.380 nan 0.000 0.447 71 G N -1.137 107.536 108.800 -0.212 0.000 2.526 71 G HA2 -0.215 3.710 3.960 -0.058 0.000 0.250 71 G HA3 -0.215 3.710 3.960 -0.058 0.000 0.250 71 G C -1.213 173.505 174.900 -0.303 0.000 1.289 71 G CA -0.461 44.497 45.100 -0.236 0.000 0.947 71 G HN 0.221 nan 8.290 nan 0.000 0.517 72 W N 0.555 121.818 121.300 -0.060 0.000 2.272 72 W HA 0.573 5.197 4.660 -0.059 0.000 0.318 72 W C 0.784 177.261 176.519 -0.070 0.000 1.255 72 W CA 0.889 58.193 57.345 -0.068 0.000 1.200 72 W CB 1.758 31.177 29.460 -0.068 0.000 1.170 72 W HN 1.063 nan 8.180 nan 0.000 0.549 73 G N 1.701 110.585 108.800 0.140 0.000 2.706 73 G HA2 0.350 4.276 3.960 -0.058 0.000 0.297 73 G HA3 0.350 4.276 3.960 -0.058 0.000 0.297 73 G C -1.672 173.245 174.900 0.029 0.000 1.403 73 G CA -0.965 44.166 45.100 0.052 0.000 0.954 73 G HN 0.432 nan 8.290 nan 0.000 0.500 74 E N 1.182 121.382 120.200 0.000 0.000 2.384 74 E HA 0.096 4.411 4.350 -0.058 0.000 0.266 74 E C 0.377 176.927 176.600 -0.083 0.000 1.012 74 E CA -0.614 55.765 56.400 -0.035 0.000 0.901 74 E CB 0.468 30.151 29.700 -0.029 0.000 0.967 74 E HN 0.219 nan 8.360 nan 0.000 0.435 75 I N 3.459 123.938 120.570 -0.152 0.000 2.512 75 I HA 0.030 4.165 4.170 -0.058 0.000 0.247 75 I C 0.756 176.762 176.117 -0.184 0.000 1.094 75 I CA 1.260 62.400 61.300 -0.266 0.000 1.427 75 I CB -1.056 36.589 38.000 -0.592 0.000 1.149 75 I HN 0.654 nan 8.210 nan 0.000 0.438 76 K N 1.258 121.577 120.400 -0.136 0.000 2.672 76 K HA 0.590 4.876 4.320 -0.058 0.000 0.295 76 K C -0.953 175.634 176.600 -0.021 0.000 1.042 76 K CA -1.004 55.249 56.287 -0.057 0.000 0.869 76 K CB 2.016 34.497 32.500 -0.032 0.000 1.541 76 K HN 0.095 nan 8.250 nan 0.000 0.396 77 R N 0.660 121.159 120.500 -0.001 0.000 2.707 77 R HA 0.574 4.880 4.340 -0.058 0.000 0.272 77 R C -1.349 174.954 176.300 0.006 0.000 1.011 77 R CA -1.017 55.088 56.100 0.009 0.000 0.893 77 R CB 1.677 31.976 30.300 -0.001 0.000 1.233 77 R HN 0.660 nan 8.270 nan 0.000 0.464 78 N N 0.255 118.954 118.700 -0.001 0.000 2.610 78 N HA 0.286 4.992 4.740 -0.058 0.000 0.264 78 N C -1.535 173.962 175.510 -0.022 0.000 1.348 78 N CA -0.675 52.368 53.050 -0.012 0.000 0.819 78 N CB 1.756 40.227 38.487 -0.027 0.000 1.521 78 N HN 0.578 nan 8.380 nan 0.000 0.497 79 D N 0.443 120.832 120.400 -0.019 0.000 2.398 79 D HA 0.204 4.810 4.640 -0.058 0.000 0.247 79 D C 0.598 176.880 176.300 -0.031 0.000 1.227 79 D CA -0.217 53.772 54.000 -0.019 0.000 0.980 79 D CB 1.380 42.177 40.800 -0.006 0.000 1.106 79 D HN 0.377 nan 8.370 nan 0.000 0.493 80 I N 0.918 121.476 120.570 -0.022 0.000 2.815 80 I HA -0.216 3.920 4.170 -0.058 0.000 0.291 80 I C 0.419 176.537 176.117 0.001 0.000 1.209 80 I CA 0.777 62.065 61.300 -0.020 0.000 1.431 80 I CB 0.140 38.148 38.000 0.013 0.000 1.351 80 I HN 0.385 nan 8.210 nan 0.000 0.585 81 D N 3.549 123.942 120.400 -0.012 0.000 2.946 81 D HA -0.188 4.417 4.640 -0.058 0.000 0.202 81 D C -0.280 176.033 176.300 0.022 0.000 1.068 81 D CA 1.022 55.064 54.000 0.070 0.000 1.011 81 D CB -0.814 40.081 40.800 0.158 0.000 1.105 81 D HN 0.577 nan 8.370 nan 0.000 0.425 82 K N 1.202 121.582 120.400 -0.033 0.000 2.281 82 K HA 0.396 4.681 4.320 -0.058 0.000 0.272 82 K C -2.559 173.988 176.600 -0.088 0.000 1.048 82 K CA -1.476 54.793 56.287 -0.029 0.000 0.898 82 K CB 1.606 34.095 32.500 -0.018 0.000 1.128 82 K HN -0.065 nan 8.250 nan 0.000 0.460 83 P HA 0.045 nan 4.420 nan 0.000 0.268 83 P C -0.701 176.513 177.300 -0.142 0.000 1.205 83 P CA -0.244 62.740 63.100 -0.193 0.000 0.771 83 P CB 0.581 32.247 31.700 -0.057 0.000 0.858 84 L N 3.695 124.786 121.223 -0.220 0.000 2.280 84 L HA 0.395 4.700 4.340 -0.058 0.000 0.287 84 L C -0.268 176.600 176.870 -0.004 0.000 1.023 84 L CA -0.373 54.428 54.840 -0.065 0.000 0.819 84 L CB 0.516 42.570 42.059 -0.009 0.000 1.212 84 L HN 0.256 nan 8.230 nan 0.000 0.420 85 K N 4.635 125.091 120.400 0.093 0.000 2.316 85 K HA 0.495 4.780 4.320 -0.058 0.000 0.251 85 K C -1.847 174.876 176.600 0.205 0.000 0.934 85 K CA -0.771 55.610 56.287 0.156 0.000 0.802 85 K CB 2.646 35.236 32.500 0.150 0.000 1.171 85 K HN 0.370 nan 8.250 nan 0.000 0.426 86 Y N 1.062 121.371 120.300 0.015 0.000 2.442 86 Y HA 0.182 4.696 4.550 -0.060 0.000 0.330 86 Y C -1.590 174.242 175.900 -0.114 0.000 1.100 86 Y CA -0.691 57.385 58.100 -0.040 0.000 1.034 86 Y CB 1.817 40.247 38.460 -0.049 0.000 1.285 86 Y HN 0.556 nan 8.280 nan 0.000 0.440 87 E N 4.834 124.500 120.200 -0.890 0.000 2.176 87 E HA 0.317 4.632 4.350 -0.058 0.000 0.267 87 E C -1.676 174.272 176.600 -1.087 0.000 0.893 87 E CA -0.854 55.099 56.400 -0.745 0.000 0.761 87 E CB 2.365 31.833 29.700 -0.386 0.000 1.133 87 E HN 0.495 nan 8.360 nan 0.000 0.409 88 D N 1.781 121.489 120.400 -1.153 0.000 2.857 88 D HA 0.239 4.844 4.640 -0.058 0.000 0.227 88 D C -1.217 174.209 176.300 -1.455 0.000 1.192 88 D CA -0.534 52.851 54.000 -1.025 0.000 0.857 88 D CB 1.299 41.837 40.800 -0.437 0.000 1.645 88 D HN 0.462 nan 8.370 nan 0.000 0.482 89 Y N 1.232 121.283 120.300 -0.415 0.000 2.750 89 Y HA 0.233 4.748 4.550 -0.057 0.000 0.247 89 Y C -0.356 175.443 175.900 -0.170 0.000 1.098 89 Y CA -0.747 57.220 58.100 -0.222 0.000 1.120 89 Y CB -0.195 38.161 38.460 -0.175 0.000 1.210 89 Y HN 0.207 nan 8.280 nan 0.000 0.601 90 Y N 1.215 121.542 120.300 0.045 0.000 2.385 90 Y HA 0.177 4.691 4.550 -0.059 0.000 0.346 90 Y C 1.651 177.575 175.900 0.041 0.000 1.270 90 Y CA -0.665 57.460 58.100 0.042 0.000 1.472 90 Y CB 0.282 38.753 38.460 0.017 0.000 1.354 90 Y HN 0.218 nan 8.280 nan 0.000 0.611 91 T N -2.000 112.672 114.554 0.197 0.000 2.716 91 T HA 0.034 4.349 4.350 -0.058 0.000 0.335 91 T C 1.425 176.174 174.700 0.081 0.000 1.081 91 T CA 0.136 62.302 62.100 0.111 0.000 1.073 91 T CB 0.469 69.381 68.868 0.073 0.000 0.993 91 T HN 0.919 nan 8.240 nan 0.000 0.547 92 S N 1.278 117.015 115.700 0.062 0.000 2.983 92 S HA -0.225 4.210 4.470 -0.058 0.000 0.521 92 S C 0.809 175.439 174.600 0.050 0.000 1.000 92 S CA 2.500 60.728 58.200 0.048 0.000 3.221 92 S CB -1.637 61.580 63.200 0.029 0.000 2.239 92 S HN 2.128 nan 8.310 nan 0.000 0.504 93 G N -0.204 108.617 108.800 0.035 0.000 2.682 93 G HA2 0.670 4.595 3.960 -0.058 0.000 0.290 93 G HA3 0.670 4.595 3.960 -0.058 0.000 0.290 93 G C -1.574 173.337 174.900 0.018 0.000 1.425 93 G CA -0.106 45.010 45.100 0.026 0.000 0.807 93 G HN 1.524 nan 8.290 nan 0.000 0.482 94 L N -2.035 119.202 121.223 0.022 0.000 3.118 94 L HA 0.744 5.050 4.340 -0.058 0.000 0.269 94 L C -0.074 176.833 176.870 0.062 0.000 0.984 94 L CA -1.453 53.388 54.840 0.001 0.000 1.013 94 L CB 0.605 42.650 42.059 -0.022 0.000 1.521 94 L HN 1.046 nan 8.230 nan 0.000 0.400 95 S N -1.180 114.517 115.700 -0.003 0.000 2.681 95 S HA 0.951 5.386 4.470 -0.058 0.000 0.299 95 S C -1.002 173.743 174.600 0.241 0.000 1.113 95 S CA -0.364 57.833 58.200 -0.004 0.000 1.013 95 S CB 1.555 64.785 63.200 0.049 0.000 1.076 95 S HN 1.254 nan 8.310 nan 0.000 0.534 96 W N -0.352 121.011 121.300 0.104 0.000 3.029 96 W HA 0.867 5.485 4.660 -0.070 0.000 0.339 96 W C -1.901 174.542 176.519 -0.126 0.000 1.198 96 W CA -1.262 56.094 57.345 0.019 0.000 1.148 96 W CB 0.699 29.989 29.460 -0.283 0.000 1.451 96 W HN 0.602 nan 8.180 nan 0.000 0.564 97 I N 1.236 121.754 120.570 -0.087 0.000 2.647 97 I HA 0.339 4.474 4.170 -0.058 0.000 0.295 97 I C -1.379 174.529 176.117 -0.348 0.000 1.078 97 I CA -0.956 60.148 61.300 -0.327 0.000 1.048 97 I CB 1.789 39.473 38.000 -0.526 0.000 1.239 97 I HN 0.515 nan 8.210 nan 0.000 0.421 98 W N 5.679 126.980 121.300 0.003 0.000 2.314 98 W HA 0.467 5.094 4.660 -0.055 0.000 0.310 98 W C 0.041 176.486 176.519 -0.123 0.000 1.075 98 W CA -0.640 56.684 57.345 -0.035 0.000 1.253 98 W CB 1.017 30.457 29.460 -0.033 0.000 1.238 98 W HN 0.204 nan 8.180 nan 0.000 0.440 99 K N 4.440 124.888 120.400 0.080 0.000 2.213 99 K HA 0.551 4.836 4.320 -0.058 0.000 0.270 99 K C -0.883 175.695 176.600 -0.037 0.000 1.002 99 K CA -0.489 55.780 56.287 -0.030 0.000 0.868 99 K CB 0.681 33.142 32.500 -0.065 0.000 1.093 99 K HN 0.526 nan 8.250 nan 0.000 0.454 100 I N 4.071 124.574 120.570 -0.112 0.000 2.339 100 I HA 0.242 4.377 4.170 -0.058 0.000 0.290 100 I C -0.508 175.525 176.117 -0.140 0.000 0.994 100 I CA -0.875 60.329 61.300 -0.160 0.000 1.191 100 I CB 1.571 39.374 38.000 -0.328 0.000 1.343 100 I HN 0.426 nan 8.210 nan 0.000 0.458 101 K N 5.601 125.941 120.400 -0.099 0.000 2.274 101 K HA 0.315 4.600 4.320 -0.058 0.000 0.262 101 K C -0.596 175.967 176.600 -0.061 0.000 0.961 101 K CA -0.497 55.745 56.287 -0.074 0.000 0.833 101 K CB 0.881 33.350 32.500 -0.052 0.000 1.102 101 K HN 0.377 nan 8.250 nan 0.000 0.436 102 N N 3.762 122.431 118.700 -0.051 0.000 2.406 102 N HA 0.114 4.820 4.740 -0.058 0.000 0.251 102 N C -0.331 175.168 175.510 -0.019 0.000 1.069 102 N CA 0.008 53.041 53.050 -0.027 0.000 0.947 102 N CB 0.523 39.001 38.487 -0.014 0.000 1.111 102 N HN 0.556 nan 8.380 nan 0.000 0.497 103 N N 0.704 119.396 118.700 -0.014 0.000 2.494 103 N HA -0.088 4.618 4.740 -0.058 0.000 0.182 103 N C 0.353 175.860 175.510 -0.004 0.000 1.076 103 N CA 0.243 53.287 53.050 -0.010 0.000 0.908 103 N CB 0.153 38.635 38.487 -0.008 0.000 0.967 103 N HN 0.410 nan 8.380 nan 0.000 0.449 104 S N -0.504 115.195 115.700 -0.000 0.000 2.646 104 S HA 0.263 4.698 4.470 -0.058 0.000 0.276 104 S C 1.099 175.701 174.600 0.004 0.000 1.222 104 S CA -0.570 57.632 58.200 0.004 0.000 1.014 104 S CB 1.139 64.344 63.200 0.009 0.000 0.991 104 S HN 0.050 nan 8.310 nan 0.000 0.533 105 S N 1.341 117.044 115.700 0.004 0.000 2.561 105 S HA 0.064 4.499 4.470 -0.058 0.000 0.225 105 S C 0.480 175.085 174.600 0.008 0.000 0.977 105 S CA 0.179 58.382 58.200 0.005 0.000 0.926 105 S CB -0.225 62.978 63.200 0.004 0.000 0.769 105 S HN 0.761 nan 8.310 nan 0.000 0.533 106 E N 2.271 122.478 120.200 0.011 0.000 2.167 106 E HA 0.149 4.465 4.350 -0.058 0.000 0.284 106 E C -0.747 175.866 176.600 0.021 0.000 1.016 106 E CA -0.254 56.155 56.400 0.015 0.000 0.817 106 E CB 0.562 30.271 29.700 0.015 0.000 1.080 106 E HN 0.022 nan 8.360 nan 0.000 0.397 107 T N 3.246 117.814 114.554 0.023 0.000 2.908 107 T HA 0.111 4.426 4.350 -0.058 0.000 0.301 107 T C -0.499 174.225 174.700 0.039 0.000 1.019 107 T CA 0.232 62.352 62.100 0.033 0.000 1.152 107 T CB 0.324 69.209 68.868 0.028 0.000 0.966 107 T HN 0.508 nan 8.240 nan 0.000 0.540 108 S N 2.838 118.573 115.700 0.059 0.000 2.579 108 S HA 0.423 4.859 4.470 -0.058 0.000 0.272 108 S C -0.540 174.116 174.600 0.093 0.000 1.141 108 S CA -1.282 56.956 58.200 0.063 0.000 0.843 108 S CB 1.203 64.438 63.200 0.058 0.000 1.122 108 S HN 0.767 nan 8.310 nan 0.000 0.468 109 N N 0.715 119.452 118.700 0.061 0.000 2.395 109 N HA 0.061 4.766 4.740 -0.058 0.000 0.246 109 N C -0.960 174.625 175.510 0.124 0.000 1.246 109 N CA 0.472 53.544 53.050 0.037 0.000 0.879 109 N CB 0.146 38.636 38.487 0.005 0.000 1.098 109 N HN 0.770 nan 8.380 nan 0.000 0.444 110 Y N -0.675 119.644 120.300 0.031 0.000 2.581 110 Y HA 0.575 5.090 4.550 -0.058 0.000 0.345 110 Y C -1.150 174.780 175.900 0.050 0.000 1.036 110 Y CA -1.202 56.919 58.100 0.036 0.000 1.042 110 Y CB 0.986 39.459 38.460 0.021 0.000 1.289 110 Y HN 0.468 nan 8.280 nan 0.000 0.471 111 S N 3.156 118.976 115.700 0.200 0.000 2.575 111 S HA 0.698 5.134 4.470 -0.058 0.000 0.278 111 S C -2.094 172.636 174.600 0.216 0.000 1.139 111 S CA -0.675 57.618 58.200 0.156 0.000 0.954 111 S CB 1.784 65.040 63.200 0.094 0.000 1.054 111 S HN 1.041 nan 8.310 nan 0.000 0.483 112 L N 2.569 123.928 121.223 0.227 0.000 2.343 112 L HA 0.614 4.919 4.340 -0.058 0.000 0.278 112 L C -1.546 175.369 176.870 0.075 0.000 0.996 112 L CA -0.177 54.711 54.840 0.079 0.000 0.831 112 L CB 1.415 43.522 42.059 0.080 0.000 1.232 112 L HN 0.733 nan 8.230 nan 0.000 0.413 113 D N 5.345 125.730 120.400 -0.025 0.000 2.249 113 D HA 0.657 5.263 4.640 -0.058 0.000 0.246 113 D C -0.519 175.741 176.300 -0.067 0.000 1.114 113 D CA 0.145 54.165 54.000 0.034 0.000 0.854 113 D CB 1.863 42.741 40.800 0.129 0.000 1.132 113 D HN 0.692 nan 8.370 nan 0.000 0.461 114 A N 1.889 124.735 122.820 0.043 0.000 2.520 114 A HA 0.495 4.780 4.320 -0.058 0.000 0.298 114 A C -0.057 177.689 177.584 0.269 0.000 1.051 114 A CA -0.803 51.223 52.037 -0.017 0.000 0.690 114 A CB 1.167 20.035 19.000 -0.219 0.000 1.281 114 A HN 0.315 nan 8.150 nan 0.000 0.402 115 T N 1.742 116.503 114.554 0.345 0.000 2.849 115 T HA 0.353 4.669 4.350 -0.058 0.000 0.289 115 T C 0.443 175.481 174.700 0.564 0.000 1.010 115 T CA 0.998 63.332 62.100 0.391 0.000 1.161 115 T CB -0.515 68.544 68.868 0.318 0.000 0.989 115 T HN 1.556 nan 8.240 nan 0.000 0.523 116 V N 1.227 121.414 119.914 0.455 0.000 2.680 116 V HA 0.472 4.557 4.120 -0.058 0.000 0.309 116 V C 0.871 177.229 176.094 0.441 0.000 1.052 116 V CA -0.889 61.713 62.300 0.502 0.000 0.908 116 V CB 1.790 33.826 31.823 0.356 0.000 1.001 116 V HN 0.824 nan 8.190 nan 0.000 0.431 117 H N 2.884 122.179 119.070 0.376 0.000 2.333 117 H HA 0.133 4.654 4.556 -0.058 0.000 0.302 117 H C 0.479 175.906 175.328 0.164 0.000 1.075 117 H CA 2.255 58.466 56.048 0.272 0.000 1.348 117 H CB 0.378 30.262 29.762 0.203 0.000 1.393 117 H HN 0.964 nan 8.280 nan 0.000 0.509 118 D N -1.176 119.313 120.400 0.148 0.000 2.687 118 D HA 0.176 4.782 4.640 -0.058 0.000 0.264 118 D C -0.836 175.519 176.300 0.091 0.000 1.091 118 D CA -0.857 53.175 54.000 0.054 0.000 1.123 118 D CB 0.212 41.048 40.800 0.061 0.000 1.407 118 D HN 0.010 nan 8.370 nan 0.000 0.591 119 D N 0.121 120.556 120.400 0.058 0.000 2.443 119 D HA 0.034 4.639 4.640 -0.058 0.000 0.239 119 D C 0.301 176.644 176.300 0.072 0.000 1.136 119 D CA 0.109 54.139 54.000 0.051 0.000 0.879 119 D CB 0.609 41.427 40.800 0.029 0.000 1.195 119 D HN 0.311 nan 8.370 nan 0.000 0.443 120 K N 1.939 122.367 120.400 0.046 0.000 2.484 120 K HA -0.018 4.268 4.320 -0.058 0.000 0.280 120 K C -0.405 176.235 176.600 0.066 0.000 1.013 120 K CA 0.352 56.667 56.287 0.046 0.000 1.029 120 K CB 0.428 32.834 32.500 -0.157 0.000 0.902 120 K HN 0.322 nan 8.250 nan 0.000 0.481 121 E N 3.233 123.512 120.200 0.130 0.000 2.277 121 E HA 0.086 4.401 4.350 -0.058 0.000 0.266 121 E C -0.278 176.404 176.600 0.137 0.000 0.901 121 E CA -0.998 55.463 56.400 0.102 0.000 0.782 121 E CB 1.526 31.275 29.700 0.082 0.000 1.228 121 E HN 0.562 nan 8.360 nan 0.000 0.424 122 D N 0.712 121.169 120.400 0.095 0.000 2.158 122 D HA -0.181 4.424 4.640 -0.058 0.000 0.197 122 D C 1.795 178.148 176.300 0.089 0.000 0.995 122 D CA 1.867 55.924 54.000 0.095 0.000 0.846 122 D CB -0.209 40.627 40.800 0.059 0.000 0.941 122 D HN 0.422 nan 8.370 nan 0.000 0.456 123 S N -0.048 115.693 115.700 0.068 0.000 2.561 123 S HA -0.075 4.360 4.470 -0.058 0.000 0.225 123 S C 1.187 175.808 174.600 0.035 0.000 0.977 123 S CA 0.328 58.553 58.200 0.042 0.000 0.926 123 S CB 0.081 63.298 63.200 0.028 0.000 0.769 123 S HN 0.008 nan 8.310 nan 0.000 0.533 124 D N 1.768 122.213 120.400 0.076 0.000 2.263 124 D HA 0.014 4.620 4.640 -0.058 0.000 0.208 124 D C 0.283 176.560 176.300 -0.038 0.000 0.971 124 D CA 0.486 54.511 54.000 0.040 0.000 0.867 124 D CB -0.300 40.597 40.800 0.162 0.000 0.929 124 D HN 0.316 nan 8.370 nan 0.000 0.492 125 V N 2.624 122.538 119.914 0.001 0.000 2.405 125 V HA 0.067 4.153 4.120 -0.058 0.000 0.264 125 V C 0.709 176.780 176.094 -0.037 0.000 1.048 125 V CA -0.357 61.926 62.300 -0.028 0.000 0.966 125 V CB 0.442 32.287 31.823 0.038 0.000 1.015 125 V HN -0.002 nan 8.190 nan 0.000 0.477 126 L N 4.500 125.676 121.223 -0.079 0.000 2.439 126 L HA 0.193 4.498 4.340 -0.058 0.000 0.269 126 L C 1.897 178.728 176.870 -0.065 0.000 1.179 126 L CA 0.066 54.854 54.840 -0.086 0.000 0.828 126 L CB 0.936 42.911 42.059 -0.140 0.000 1.106 126 L HN 0.826 nan 8.230 nan 0.000 0.467 127 T N -1.587 112.934 114.554 -0.055 0.000 3.023 127 T HA -0.027 4.288 4.350 -0.058 0.000 0.266 127 T C 0.567 175.234 174.700 -0.055 0.000 1.093 127 T CA 0.516 62.591 62.100 -0.042 0.000 1.129 127 T CB 0.107 68.958 68.868 -0.030 0.000 0.899 127 T HN 0.512 nan 8.240 nan 0.000 0.491 128 K N 0.013 120.367 120.400 -0.077 0.000 2.535 128 K HA 0.501 4.786 4.320 -0.058 0.000 0.250 128 K C -1.032 175.487 176.600 -0.135 0.000 0.948 128 K CA -0.864 55.369 56.287 -0.089 0.000 0.796 128 K CB 1.871 34.327 32.500 -0.072 0.000 1.216 128 K HN 0.163 nan 8.250 nan 0.000 0.432 129 c N 3.435 121.948 118.600 -0.144 0.000 2.705 129 c HA 0.219 4.754 4.570 -0.058 0.000 0.365 129 c C -1.935 172.026 174.090 -0.216 0.000 1.353 129 c CA -0.849 55.360 56.329 -0.200 0.000 2.339 129 c CB -0.507 41.904 42.510 -0.163 0.000 2.576 129 c HN 0.643 nan 8.230 nan 0.000 0.716 130 P HA 0.242 nan 4.420 nan 0.000 0.265 130 P C -0.449 176.785 177.300 -0.109 0.000 1.193 130 P CA 0.436 63.394 63.100 -0.238 0.000 0.765 130 P CB 0.213 31.714 31.700 -0.332 0.000 0.823 131 V N 0.000 119.882 119.914 -0.054 0.000 2.409 131 V HA 0.000 4.085 4.120 -0.058 0.000 0.244 131 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 131 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556