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 3e2x_1_A DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS DSRAPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS IL 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.623 174.700 -0.129 0.000 1.109 34 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 34 T CB 0.000 68.750 68.868 -0.197 0.000 0.612 35 P HA 0.405 nan 4.420 nan 0.000 0.277 35 P C -0.207 176.969 177.300 -0.207 0.000 1.240 35 P CA -0.325 62.767 63.100 -0.012 0.000 0.798 35 P CB 0.851 32.621 31.700 0.116 0.000 0.979 36 H N -0.178 118.901 119.070 0.015 0.000 2.893 36 H HA 0.196 4.754 4.556 0.002 0.000 0.270 36 H C -0.331 174.735 175.328 -0.438 0.000 1.095 36 H CA 0.251 56.167 56.048 -0.219 0.000 1.186 36 H CB 0.425 30.009 29.762 -0.297 0.000 1.562 36 H HN 0.430 nan 8.280 nan 0.000 0.536 37 Y N 0.520 120.967 120.300 0.244 0.000 2.477 37 Y HA 0.324 4.874 4.550 0.001 0.000 0.347 37 Y C -0.611 175.440 175.900 0.251 0.000 0.981 37 Y CA -1.177 57.070 58.100 0.245 0.000 1.033 37 Y CB 2.161 40.754 38.460 0.222 0.000 1.245 37 Y HN -0.128 nan 8.280 nan 0.000 0.455 38 L N 3.801 125.256 121.223 0.387 0.000 2.313 38 L HA 0.502 4.843 4.340 0.002 0.000 0.283 38 L C -1.529 175.556 176.870 0.358 0.000 1.013 38 L CA -0.871 54.201 54.840 0.387 0.000 0.816 38 L CB 1.050 43.295 42.059 0.310 0.000 1.236 38 L HN 0.783 nan 8.230 nan 0.000 0.419 39 W N 8.362 129.747 121.300 0.143 0.000 2.318 39 W HA 0.473 5.134 4.660 0.002 0.000 0.315 39 W C -1.598 174.970 176.519 0.081 0.000 1.033 39 W CA -0.940 56.442 57.345 0.062 0.000 1.275 39 W CB 1.322 30.801 29.460 0.031 0.000 1.250 39 W HN 0.437 nan 8.180 nan 0.000 0.421 40 I N 7.008 127.521 120.570 -0.095 0.000 2.307 40 I HA 0.410 4.581 4.170 0.002 0.000 0.289 40 I C 0.796 176.785 176.117 -0.214 0.000 1.021 40 I CA -0.065 61.230 61.300 -0.008 0.000 1.224 40 I CB 0.774 38.817 38.000 0.073 0.000 1.376 40 I HN 0.430 nan 8.210 nan 0.000 0.470 41 G N 4.490 113.287 108.800 -0.005 0.000 3.042 41 G HA2 0.502 4.463 3.960 0.002 0.000 0.278 41 G HA3 0.502 4.463 3.960 0.002 0.000 0.278 41 G C -1.491 173.469 174.900 0.099 0.000 1.371 41 G CA -0.473 44.669 45.100 0.069 0.000 1.009 41 G HN 0.600 nan 8.290 nan 0.000 0.523 42 C N -0.577 118.805 119.300 0.136 0.000 2.365 42 C HA 0.633 5.094 4.460 0.002 0.000 0.349 42 C C 1.973 177.013 174.990 0.084 0.000 1.191 42 C CA -0.179 58.917 59.018 0.131 0.000 2.114 42 C CB 1.145 29.029 27.740 0.240 0.000 2.367 42 C HN 0.644 nan 8.230 nan 0.000 0.530 43 S N 1.608 117.343 115.700 0.059 0.000 2.461 43 S HA -0.089 4.382 4.470 0.002 0.000 0.228 43 S C 0.897 175.522 174.600 0.041 0.000 1.005 43 S CA 1.431 59.641 58.200 0.017 0.000 0.942 43 S CB -0.246 62.938 63.200 -0.027 0.000 0.776 43 S HN 0.966 nan 8.310 nan 0.000 0.514 44 D N 0.212 120.670 120.400 0.097 0.000 2.395 44 D HA 0.149 4.790 4.640 0.002 0.000 0.213 44 D C 0.270 176.645 176.300 0.125 0.000 1.110 44 D CA -0.165 53.904 54.000 0.116 0.000 0.835 44 D CB -0.126 40.762 40.800 0.146 0.000 0.965 44 D HN 0.047 nan 8.370 nan 0.000 0.505 45 S N 0.611 116.302 115.700 -0.016 0.000 2.443 45 S HA 0.083 4.554 4.470 0.002 0.000 0.284 45 S C 1.404 175.988 174.600 -0.026 0.000 1.206 45 S CA -0.646 57.387 58.200 -0.280 0.000 1.074 45 S CB 0.375 63.338 63.200 -0.395 0.000 0.963 45 S HN 0.071 nan 8.310 nan 0.000 0.501 46 R N 3.278 123.812 120.500 0.056 0.000 2.103 46 R HA -0.082 4.260 4.340 0.002 0.000 0.242 46 R C 1.062 177.373 176.300 0.019 0.000 1.142 46 R CA 1.197 57.333 56.100 0.060 0.000 0.960 46 R CB -1.152 29.204 30.300 0.094 0.000 0.858 46 R HN 0.673 nan 8.270 nan 0.000 0.439 47 A N 4.017 126.851 122.820 0.023 0.000 2.354 47 A HA 0.322 4.643 4.320 0.002 0.000 0.281 47 A C -1.992 175.513 177.584 -0.132 0.000 1.174 47 A CA -1.450 50.519 52.037 -0.113 0.000 0.828 47 A CB 0.089 18.889 19.000 -0.334 0.000 1.099 47 A HN 0.001 nan 8.150 nan 0.000 0.516 48 P HA 0.097 nan 4.420 nan 0.000 0.267 48 P C 0.926 177.995 177.300 -0.385 0.000 1.200 48 P CA 0.481 63.447 63.100 -0.223 0.000 0.772 48 P CB 0.908 32.495 31.700 -0.189 0.000 0.855 49 A N 2.647 125.073 122.820 -0.656 0.000 1.948 49 A HA -0.237 4.084 4.320 0.002 0.000 0.220 49 A C 2.193 179.316 177.584 -0.767 0.000 1.177 49 A CA 2.047 53.310 52.037 -1.291 0.000 0.636 49 A CB -1.247 16.556 19.000 -1.996 0.000 0.815 49 A HN 0.673 nan 8.150 nan 0.000 0.449 50 E N -0.611 119.304 120.200 -0.475 0.000 2.268 50 E HA -0.162 4.189 4.350 0.002 0.000 0.195 50 E C 1.961 178.426 176.600 -0.224 0.000 0.995 50 E CA 1.252 57.476 56.400 -0.293 0.000 0.836 50 E CB -0.057 29.521 29.700 -0.204 0.000 0.763 50 E HN 0.642 nan 8.360 nan 0.000 0.491 51 K N -0.187 120.073 120.400 -0.233 0.000 2.062 51 K HA -0.080 4.241 4.320 0.002 0.000 0.205 51 K C 1.874 178.369 176.600 -0.175 0.000 1.051 51 K CA 0.985 57.164 56.287 -0.181 0.000 0.941 51 K CB 0.106 32.499 32.500 -0.178 0.000 0.719 51 K HN 0.112 nan 8.250 nan 0.000 0.440 52 L N -0.104 120.988 121.223 -0.218 0.000 2.102 52 L HA -0.068 4.273 4.340 0.002 0.000 0.202 52 L C 2.619 179.487 176.870 -0.003 0.000 1.076 52 L CA 1.467 56.235 54.840 -0.119 0.000 0.761 52 L CB -0.766 41.248 42.059 -0.073 0.000 0.921 52 L HN 0.315 nan 8.230 nan 0.000 0.444 53 T N -3.756 110.776 114.554 -0.037 0.000 2.995 53 T HA -0.131 4.220 4.350 0.002 0.000 0.269 53 T C 1.133 175.793 174.700 -0.067 0.000 1.091 53 T CA 0.352 62.468 62.100 0.027 0.000 1.128 53 T CB -0.463 68.354 68.868 -0.087 0.000 0.891 53 T HN 0.353 nan 8.240 nan 0.000 0.492 54 N N 1.484 120.121 118.700 -0.106 0.000 2.707 54 N HA -0.114 4.627 4.740 0.002 0.000 0.253 54 N C -0.848 174.612 175.510 -0.084 0.000 0.998 54 N CA 0.202 53.196 53.050 -0.092 0.000 0.751 54 N CB -0.837 37.610 38.487 -0.066 0.000 0.920 54 N HN 0.404 nan 8.380 nan 0.000 0.539 55 L N 1.063 122.218 121.223 -0.114 0.000 2.375 55 L HA 0.267 4.608 4.340 0.002 0.000 0.271 55 L C 1.337 178.183 176.870 -0.039 0.000 1.107 55 L CA 0.189 54.982 54.840 -0.078 0.000 0.806 55 L CB 0.954 42.939 42.059 -0.122 0.000 1.146 55 L HN 0.187 nan 8.230 nan 0.000 0.447 56 E N 3.249 123.451 120.200 0.004 0.000 2.447 56 E HA 0.055 4.406 4.350 0.002 0.000 0.259 56 E C -2.110 174.502 176.600 0.020 0.000 1.196 56 E CA -1.057 55.350 56.400 0.012 0.000 0.995 56 E CB 0.298 30.016 29.700 0.030 0.000 0.974 56 E HN 0.379 nan 8.360 nan 0.000 0.465 57 P HA 0.078 nan 4.420 nan 0.000 0.281 57 P C 0.212 177.543 177.300 0.051 0.000 1.252 57 P CA 0.309 63.419 63.100 0.016 0.000 0.778 57 P CB 1.144 32.846 31.700 0.004 0.000 0.895 58 G N 3.075 111.917 108.800 0.071 0.000 2.194 58 G HA2 -0.222 3.739 3.960 0.002 0.000 0.236 58 G HA3 -0.222 3.739 3.960 0.002 0.000 0.236 58 G C 0.917 175.905 174.900 0.146 0.000 0.987 58 G CA -0.221 44.942 45.100 0.104 0.000 0.635 58 G HN 0.497 nan 8.290 nan 0.000 0.520 59 E N -0.214 120.090 120.200 0.174 0.000 2.401 59 E HA 0.097 4.448 4.350 0.002 0.000 0.199 59 E C 1.054 177.864 176.600 0.350 0.000 1.023 59 E CA 0.593 57.169 56.400 0.293 0.000 0.859 59 E CB 0.106 30.005 29.700 0.332 0.000 0.780 59 E HN 0.589 nan 8.360 nan 0.000 0.523 60 L N 0.382 121.750 121.223 0.242 0.000 2.346 60 L HA 0.371 4.712 4.340 0.002 0.000 0.276 60 L C -0.805 176.243 176.870 0.297 0.000 1.006 60 L CA -0.801 54.189 54.840 0.249 0.000 0.817 60 L CB 1.432 43.539 42.059 0.080 0.000 1.272 60 L HN -0.164 nan 8.230 nan 0.000 0.421 61 F N 3.735 123.783 119.950 0.163 0.000 2.493 61 F HA 0.653 5.180 4.527 -0.000 0.000 0.329 61 F C -0.873 175.046 175.800 0.198 0.000 1.126 61 F CA -0.640 57.452 58.000 0.153 0.000 0.937 61 F CB 1.629 40.715 39.000 0.143 0.000 1.146 61 F HN -0.019 nan 8.300 nan 0.000 0.442 62 V N 5.551 125.313 119.914 -0.255 0.000 2.483 62 V HA 0.313 4.434 4.120 0.002 0.000 0.297 62 V C -1.150 174.927 176.094 -0.027 0.000 1.027 62 V CA -0.738 61.554 62.300 -0.014 0.000 0.855 62 V CB 1.519 33.326 31.823 -0.026 0.000 0.995 62 V HN 0.780 nan 8.190 nan 0.000 0.424 63 H N 4.684 123.771 119.070 0.028 0.000 2.492 63 H HA 0.750 5.306 4.556 0.001 0.000 0.345 63 H C -0.505 174.886 175.328 0.105 0.000 1.136 63 H CA -0.730 55.336 56.048 0.031 0.000 1.202 63 H CB 1.398 31.190 29.762 0.050 0.000 1.524 63 H HN 0.571 nan 8.280 nan 0.000 0.506 64 R N 3.760 123.958 120.500 -0.504 0.000 2.502 64 R HA 0.256 4.597 4.340 0.002 0.000 0.298 64 R C -1.017 175.000 176.300 -0.472 0.000 1.018 64 R CA -0.958 54.947 56.100 -0.325 0.000 0.899 64 R CB 1.194 31.429 30.300 -0.109 0.000 1.181 64 R HN 0.863 nan 8.270 nan 0.000 0.444 65 N N -0.471 118.061 118.700 -0.280 0.000 2.653 65 N HA 0.351 5.092 4.740 0.002 0.000 0.294 65 N C -0.774 174.755 175.510 0.032 0.000 1.305 65 N CA -0.842 52.136 53.050 -0.120 0.000 0.827 65 N CB 0.766 39.322 38.487 0.114 0.000 1.415 65 N HN 0.054 nan 8.380 nan 0.000 0.546 66 V N 0.063 120.001 119.914 0.041 0.000 2.470 66 V HA 0.455 4.576 4.120 0.002 0.000 0.276 66 V C 0.939 177.253 176.094 0.367 0.000 1.040 66 V CA 0.365 62.758 62.300 0.155 0.000 1.008 66 V CB -0.358 31.495 31.823 0.050 0.000 0.990 66 V HN 1.120 nan 8.190 nan 0.000 0.477 67 A N 5.147 128.110 122.820 0.239 0.000 2.887 67 A HA -0.219 4.102 4.320 0.002 0.000 0.257 67 A C 1.008 178.697 177.584 0.176 0.000 1.372 67 A CA 0.816 52.968 52.037 0.191 0.000 0.879 67 A CB -2.229 16.873 19.000 0.170 0.000 1.082 67 A HN 2.018 nan 8.150 nan 0.000 0.703 68 N N -1.814 116.998 118.700 0.186 0.000 2.699 68 N HA -0.251 4.490 4.740 0.002 0.000 0.256 68 N C -0.198 175.386 175.510 0.123 0.000 0.993 68 N CA 1.331 54.465 53.050 0.140 0.000 0.759 68 N CB -1.295 37.246 38.487 0.090 0.000 0.906 68 N HN 0.877 nan 8.380 nan 0.000 0.541 69 Q N 0.157 120.057 119.800 0.167 0.000 2.340 69 Q HA 0.370 4.711 4.340 0.002 0.000 0.249 69 Q C 0.088 176.115 176.000 0.046 0.000 0.957 69 Q CA -0.320 55.505 55.803 0.037 0.000 0.882 69 Q CB 1.936 30.590 28.738 -0.140 0.000 1.235 69 Q HN 0.237 nan 8.270 nan 0.000 0.439 70 V N 4.456 124.346 119.914 -0.040 0.000 2.275 70 V HA 0.306 4.427 4.120 0.002 0.000 0.272 70 V C -0.025 175.960 176.094 -0.182 0.000 1.028 70 V CA -0.344 61.925 62.300 -0.053 0.000 0.810 70 V CB 0.479 32.290 31.823 -0.020 0.000 1.043 70 V HN 0.595 nan 8.190 nan 0.000 0.453 71 I N 4.177 124.587 120.570 -0.265 0.000 2.395 71 I HA 0.301 4.472 4.170 0.002 0.000 0.289 71 I C 1.645 177.632 176.117 -0.216 0.000 1.023 71 I CA -0.497 60.529 61.300 -0.458 0.000 1.350 71 I CB 1.089 38.681 38.000 -0.679 0.000 1.409 71 I HN 0.597 nan 8.210 nan 0.000 0.507 72 H N 3.238 122.222 119.070 -0.142 0.000 2.357 72 H HA -0.154 4.403 4.556 0.001 0.000 0.296 72 H C 1.692 176.978 175.328 -0.069 0.000 1.108 72 H CA 2.133 58.127 56.048 -0.089 0.000 1.273 72 H CB -0.491 29.239 29.762 -0.054 0.000 1.367 72 H HN 0.673 nan 8.280 nan 0.000 0.498 73 T N -1.857 112.744 114.554 0.078 0.000 3.174 73 T HA 0.106 4.457 4.350 0.002 0.000 0.269 73 T C 0.119 174.873 174.700 0.089 0.000 1.017 73 T CA -0.353 61.793 62.100 0.076 0.000 0.899 73 T CB 0.071 69.001 68.868 0.102 0.000 1.077 73 T HN 0.010 nan 8.240 nan 0.000 0.552 74 D N 0.736 121.171 120.400 0.059 0.000 2.336 74 D HA 0.261 4.902 4.640 0.002 0.000 0.249 74 D C 0.488 176.868 176.300 0.135 0.000 1.213 74 D CA -0.957 53.125 54.000 0.138 0.000 0.870 74 D CB 0.210 41.103 40.800 0.155 0.000 1.076 74 D HN 0.134 nan 8.370 nan 0.000 0.483 75 F N 3.779 123.761 119.950 0.054 0.000 2.186 75 F HA -0.146 4.381 4.527 0.001 0.000 0.299 75 F C 2.142 177.946 175.800 0.007 0.000 1.090 75 F CA 0.903 58.919 58.000 0.026 0.000 1.307 75 F CB -0.002 39.014 39.000 0.026 0.000 1.019 75 F HN 0.443 nan 8.300 nan 0.000 0.489 76 N N 0.051 118.910 118.700 0.266 0.000 2.061 76 N HA -0.267 4.474 4.740 0.002 0.000 0.193 76 N C 2.080 177.560 175.510 -0.050 0.000 1.030 76 N CA 1.878 55.013 53.050 0.141 0.000 0.856 76 N CB -0.837 37.741 38.487 0.152 0.000 1.023 76 N HN 0.454 nan 8.380 nan 0.000 0.424 77 C N 0.255 119.496 119.300 -0.100 0.000 2.507 77 C HA 0.256 4.717 4.460 0.002 0.000 0.280 77 C C 2.766 177.660 174.990 -0.159 0.000 1.345 77 C CA -0.344 58.502 59.018 -0.288 0.000 1.736 77 C CB -1.298 26.353 27.740 -0.150 0.000 2.060 77 C HN 0.413 nan 8.230 nan 0.000 0.498 78 L N 1.129 122.279 121.223 -0.120 0.000 1.990 78 L HA -0.150 4.191 4.340 0.002 0.000 0.213 78 L C 2.725 179.499 176.870 -0.160 0.000 1.072 78 L CA 2.444 57.187 54.840 -0.161 0.000 0.755 78 L CB -1.430 40.482 42.059 -0.245 0.000 0.889 78 L HN 0.411 nan 8.230 nan 0.000 0.432 79 S N -0.581 115.010 115.700 -0.181 0.000 2.372 79 S HA -0.211 4.260 4.470 0.002 0.000 0.227 79 S C 2.024 176.642 174.600 0.030 0.000 1.044 79 S CA 1.549 59.700 58.200 -0.082 0.000 1.050 79 S CB -0.466 62.750 63.200 0.027 0.000 0.901 79 S HN 0.245 nan 8.310 nan 0.000 0.447 80 V N 1.291 121.221 119.914 0.026 0.000 2.255 80 V HA -0.180 3.941 4.120 0.002 0.000 0.247 80 V C 2.334 178.541 176.094 0.189 0.000 1.051 80 V CA 1.724 64.119 62.300 0.158 0.000 1.018 80 V CB -0.733 31.098 31.823 0.013 0.000 0.641 80 V HN 0.354 nan 8.190 nan 0.000 0.445 81 V N -0.241 119.705 119.914 0.052 0.000 2.255 81 V HA -0.317 3.804 4.120 0.002 0.000 0.247 81 V C 2.515 178.603 176.094 -0.010 0.000 1.051 81 V CA 2.373 64.682 62.300 0.015 0.000 1.018 81 V CB -0.743 31.050 31.823 -0.050 0.000 0.641 81 V HN 0.586 nan 8.190 nan 0.000 0.445 82 Q N -0.846 118.940 119.800 -0.023 0.000 2.096 82 Q HA -0.258 4.083 4.340 0.002 0.000 0.204 82 Q C 2.216 178.225 176.000 0.015 0.000 0.982 82 Q CA 2.288 58.069 55.803 -0.037 0.000 0.850 82 Q CB -0.344 28.358 28.738 -0.060 0.000 0.901 82 Q HN 0.759 nan 8.270 nan 0.000 0.422 83 Y N 0.528 120.787 120.300 -0.067 0.000 2.184 83 Y HA -0.097 4.453 4.550 0.001 0.000 0.290 83 Y C 2.182 177.985 175.900 -0.161 0.000 1.129 83 Y CA 1.607 59.656 58.100 -0.086 0.000 1.144 83 Y CB -0.646 37.797 38.460 -0.028 0.000 0.995 83 Y HN 0.163 nan 8.280 nan 0.000 0.513 84 A N -0.304 122.441 122.820 -0.125 0.000 1.859 84 A HA -0.211 4.110 4.320 0.002 0.000 0.217 84 A C 2.372 179.802 177.584 -0.257 0.000 1.198 84 A CA 2.636 54.506 52.037 -0.278 0.000 0.629 84 A CB -1.440 17.535 19.000 -0.041 0.000 0.830 84 A HN 0.330 nan 8.150 nan 0.000 0.446 85 V N 0.462 120.279 119.914 -0.162 0.000 2.244 85 V HA -0.206 3.915 4.120 0.002 0.000 0.244 85 V C 2.210 178.200 176.094 -0.173 0.000 1.042 85 V CA 2.355 64.558 62.300 -0.161 0.000 1.006 85 V CB -0.796 30.936 31.823 -0.153 0.000 0.641 85 V HN 0.541 nan 8.190 nan 0.000 0.446 86 D N -0.477 119.830 120.400 -0.155 0.000 2.162 86 D HA -0.057 4.584 4.640 0.002 0.000 0.203 86 D C 1.948 178.148 176.300 -0.167 0.000 0.967 86 D CA 1.162 55.081 54.000 -0.135 0.000 0.840 86 D CB 0.111 40.855 40.800 -0.094 0.000 0.972 86 D HN 0.381 nan 8.370 nan 0.000 0.482 87 V N 0.512 120.275 119.914 -0.252 0.000 2.627 87 V HA 0.024 4.145 4.120 0.002 0.000 0.239 87 V C 2.426 178.260 176.094 -0.435 0.000 1.077 87 V CA 0.339 62.443 62.300 -0.327 0.000 1.103 87 V CB -0.222 31.364 31.823 -0.395 0.000 0.802 87 V HN 0.071 nan 8.190 nan 0.000 0.482 88 L N 0.095 120.949 121.223 -0.615 0.000 2.376 88 L HA 0.028 4.369 4.340 0.002 0.000 0.219 88 L C 0.862 177.518 176.870 -0.357 0.000 1.133 88 L CA 0.428 54.945 54.840 -0.537 0.000 0.816 88 L CB -0.418 41.228 42.059 -0.688 0.000 0.933 88 L HN 0.315 nan 8.230 nan 0.000 0.449 89 K N 0.282 120.509 120.400 -0.289 0.000 3.077 89 K HA -0.183 4.138 4.320 0.002 0.000 0.264 89 K C -0.086 176.393 176.600 -0.202 0.000 1.008 89 K CA 0.706 56.869 56.287 -0.207 0.000 0.740 89 K CB -2.413 29.989 32.500 -0.163 0.000 1.273 89 K HN 0.318 nan 8.250 nan 0.000 0.477 90 I N 0.683 121.123 120.570 -0.217 0.000 2.692 90 I HA -0.099 4.072 4.170 0.002 0.000 0.284 90 I C 1.643 177.670 176.117 -0.151 0.000 1.159 90 I CA 0.629 61.824 61.300 -0.175 0.000 1.423 90 I CB 0.445 38.366 38.000 -0.131 0.000 1.380 90 I HN 0.180 nan 8.210 nan 0.000 0.580 91 E N 3.670 123.756 120.200 -0.190 0.000 2.526 91 E HA 0.164 4.515 4.350 0.002 0.000 0.208 91 E C -0.898 175.354 176.600 -0.581 0.000 0.997 91 E CA 0.071 56.252 56.400 -0.365 0.000 0.961 91 E CB 0.405 29.852 29.700 -0.423 0.000 1.030 91 E HN 0.466 nan 8.360 nan 0.000 0.483 92 H N -0.227 118.869 119.070 0.044 0.000 2.947 92 H HA 0.367 4.924 4.556 0.001 0.000 0.354 92 H C -0.748 174.703 175.328 0.206 0.000 1.085 92 H CA -0.543 55.624 56.048 0.197 0.000 1.253 92 H CB 1.434 31.330 29.762 0.224 0.000 1.757 92 H HN -0.047 nan 8.280 nan 0.000 0.523 93 I N 4.398 125.167 120.570 0.333 0.000 2.406 93 I HA 0.340 4.511 4.170 0.002 0.000 0.290 93 I C -0.193 176.015 176.117 0.150 0.000 0.999 93 I CA -0.596 60.825 61.300 0.202 0.000 1.124 93 I CB 1.879 39.938 38.000 0.098 0.000 1.289 93 I HN 0.319 nan 8.210 nan 0.000 0.441 94 I N 6.950 127.496 120.570 -0.041 0.000 2.389 94 I HA 0.406 4.577 4.170 0.002 0.000 0.288 94 I C -0.246 175.580 176.117 -0.485 0.000 0.999 94 I CA -0.412 60.649 61.300 -0.398 0.000 1.129 94 I CB 1.755 39.242 38.000 -0.853 0.000 1.288 94 I HN 0.373 nan 8.210 nan 0.000 0.444 95 I N 5.692 126.039 120.570 -0.371 0.000 2.342 95 I HA 0.258 4.429 4.170 0.002 0.000 0.291 95 I C -0.365 175.530 176.117 -0.370 0.000 1.010 95 I CA -0.277 60.833 61.300 -0.315 0.000 1.308 95 I CB 1.322 39.253 38.000 -0.115 0.000 1.400 95 I HN 0.552 nan 8.210 nan 0.000 0.488 96 C N 5.905 124.944 119.300 -0.435 0.000 2.346 96 C HA 0.819 5.280 4.460 0.002 0.000 0.326 96 C C 0.529 175.533 174.990 0.024 0.000 1.224 96 C CA -0.146 58.721 59.018 -0.252 0.000 1.408 96 C CB -0.086 27.273 27.740 -0.635 0.000 2.089 96 C HN 0.960 nan 8.230 nan 0.000 0.456 97 G N 3.063 111.948 108.800 0.142 0.000 2.820 97 G HA2 0.853 4.814 3.960 0.002 0.000 0.291 97 G HA3 0.853 4.814 3.960 0.002 0.000 0.291 97 G C -1.255 173.772 174.900 0.212 0.000 1.323 97 G CA -0.452 44.766 45.100 0.196 0.000 1.055 97 G HN 1.053 nan 8.290 nan 0.000 0.520 98 H N -3.168 115.813 119.070 -0.147 0.000 3.064 98 H HA 0.600 5.157 4.556 0.002 0.000 0.352 98 H C -0.115 175.049 175.328 -0.272 0.000 1.260 98 H CA -0.573 55.227 56.048 -0.414 0.000 1.160 98 H CB 0.951 30.216 29.762 -0.828 0.000 1.879 98 H HN 0.709 nan 8.280 nan 0.000 0.544 99 T N -0.107 114.268 114.554 -0.298 0.000 2.856 99 T HA 0.068 4.419 4.350 0.002 0.000 0.306 99 T C 0.717 175.264 174.700 -0.255 0.000 1.062 99 T CA 0.176 62.137 62.100 -0.232 0.000 1.083 99 T CB 0.384 69.185 68.868 -0.112 0.000 0.984 99 T HN 1.020 nan 8.240 nan 0.000 0.542 100 N N -0.673 117.931 118.700 -0.160 0.000 2.747 100 N HA -0.205 4.536 4.740 0.002 0.000 0.249 100 N C -0.321 175.147 175.510 -0.069 0.000 1.107 100 N CA 0.314 53.353 53.050 -0.018 0.000 0.707 100 N CB -1.247 37.255 38.487 0.025 0.000 1.054 100 N HN 0.874 nan 8.380 nan 0.000 0.555 101 C N 0.175 119.289 119.300 -0.311 0.000 2.555 101 C HA 0.421 4.882 4.460 0.002 0.000 0.385 101 C C 2.247 177.237 174.990 0.001 0.000 1.296 101 C CA 0.201 58.978 59.018 -0.403 0.000 1.757 101 C CB -0.370 26.995 27.740 -0.625 0.000 2.445 101 C HN 0.510 nan 8.230 nan 0.000 0.571 102 G N 4.483 113.351 108.800 0.114 0.000 2.442 102 G HA2 -0.089 3.872 3.960 0.002 0.000 0.219 102 G HA3 -0.089 3.872 3.960 0.002 0.000 0.219 102 G C 1.568 176.547 174.900 0.133 0.000 1.141 102 G CA 1.036 46.234 45.100 0.163 0.000 0.763 102 G HN 1.020 nan 8.290 nan 0.000 0.554 103 G N 0.673 109.529 108.800 0.094 0.000 2.421 103 G HA2 -0.083 3.878 3.960 0.002 0.000 0.217 103 G HA3 -0.083 3.878 3.960 0.002 0.000 0.217 103 G C 1.602 176.532 174.900 0.050 0.000 1.143 103 G CA 0.550 45.707 45.100 0.096 0.000 0.784 103 G HN 0.324 nan 8.290 nan 0.000 0.541 104 I N 0.672 121.215 120.570 -0.044 0.000 2.439 104 I HA -0.066 4.105 4.170 0.002 0.000 0.251 104 I C 2.353 178.363 176.117 -0.178 0.000 1.139 104 I CA 0.934 62.145 61.300 -0.148 0.000 1.438 104 I CB -1.000 36.839 38.000 -0.267 0.000 1.085 104 I HN 0.221 nan 8.210 nan 0.000 0.427 105 H N 0.803 119.829 119.070 -0.074 0.000 2.326 105 H HA -0.007 4.550 4.556 0.001 0.000 0.301 105 H C 2.274 177.585 175.328 -0.028 0.000 1.081 105 H CA 1.565 57.573 56.048 -0.067 0.000 1.334 105 H CB -0.096 29.636 29.762 -0.051 0.000 1.385 105 H HN 0.253 nan 8.280 nan 0.000 0.504 106 A N 1.484 124.385 122.820 0.136 0.000 1.884 106 A HA -0.233 4.088 4.320 0.002 0.000 0.219 106 A C 2.730 180.368 177.584 0.091 0.000 1.197 106 A CA 2.375 54.474 52.037 0.103 0.000 0.637 106 A CB -1.064 17.998 19.000 0.103 0.000 0.827 106 A HN 0.468 nan 8.150 nan 0.000 0.450 107 A N -0.758 122.105 122.820 0.072 0.000 1.908 107 A HA -0.164 4.157 4.320 0.002 0.000 0.218 107 A C 2.290 179.930 177.584 0.092 0.000 1.181 107 A CA 2.009 54.095 52.037 0.081 0.000 0.627 107 A CB -0.554 18.480 19.000 0.057 0.000 0.818 107 A HN 0.574 nan 8.150 nan 0.000 0.445 108 M N -0.246 119.351 119.600 -0.005 0.000 2.200 108 M HA 0.056 4.537 4.480 0.002 0.000 0.265 108 M C 1.368 177.754 176.300 0.144 0.000 1.066 108 M CA 0.558 55.836 55.300 -0.036 0.000 1.127 108 M CB -0.634 31.772 32.600 -0.323 0.000 1.379 108 M HN 0.388 nan 8.290 nan 0.000 0.420 109 A N 1.378 124.262 122.820 0.107 0.000 2.531 109 A HA -0.037 4.284 4.320 0.002 0.000 0.236 109 A C -0.123 177.541 177.584 0.133 0.000 1.062 109 A CA 0.211 52.317 52.037 0.116 0.000 0.760 109 A CB -0.065 18.989 19.000 0.091 0.000 0.995 109 A HN 0.250 nan 8.150 nan 0.000 0.501 110 D N 1.629 122.103 120.400 0.123 0.000 2.557 110 D HA 0.432 5.073 4.640 0.002 0.000 0.236 110 D C -0.398 175.948 176.300 0.076 0.000 1.154 110 D CA 0.367 54.431 54.000 0.107 0.000 0.985 110 D CB -0.017 40.844 40.800 0.101 0.000 1.010 110 D HN 0.469 nan 8.370 nan 0.000 0.516 111 K N 0.412 120.855 120.400 0.073 0.000 2.527 111 K HA 0.195 4.516 4.320 0.002 0.000 0.260 111 K C -1.080 175.552 176.600 0.053 0.000 0.937 111 K CA -0.761 55.560 56.287 0.057 0.000 0.826 111 K CB 2.058 34.590 32.500 0.054 0.000 1.359 111 K HN -0.136 nan 8.250 nan 0.000 0.434 112 D N 3.508 123.934 120.400 0.043 0.000 2.470 112 D HA 0.120 4.761 4.640 0.002 0.000 0.226 112 D C 0.418 176.742 176.300 0.040 0.000 1.196 112 D CA 0.212 54.236 54.000 0.040 0.000 0.979 112 D CB 0.460 41.279 40.800 0.031 0.000 1.059 112 D HN 0.430 nan 8.370 nan 0.000 0.515 113 L N 1.769 123.021 121.223 0.048 0.000 2.558 113 L HA 0.229 4.570 4.340 0.002 0.000 0.225 113 L C 1.574 178.470 176.870 0.044 0.000 1.128 113 L CA 0.118 54.987 54.840 0.047 0.000 0.868 113 L CB -0.282 41.812 42.059 0.058 0.000 1.006 113 L HN 0.498 nan 8.230 nan 0.000 0.454 114 G N 0.545 109.372 108.800 0.045 0.000 2.466 114 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 114 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 114 G C 0.174 175.107 174.900 0.055 0.000 1.237 114 G CA -0.059 45.066 45.100 0.042 0.000 0.954 114 G HN -0.010 nan 8.290 nan 0.000 0.580 115 L N 0.221 121.475 121.223 0.052 0.000 2.081 115 L HA 0.025 4.366 4.340 0.002 0.000 0.212 115 L C 2.662 179.595 176.870 0.105 0.000 1.080 115 L CA 3.104 57.985 54.840 0.068 0.000 0.754 115 L CB -0.651 41.439 42.059 0.052 0.000 0.893 115 L HN 0.815 nan 8.230 nan 0.000 0.433 116 I N -0.073 120.555 120.570 0.097 0.000 2.423 116 I HA -0.282 3.889 4.170 0.002 0.000 0.254 116 I C 2.074 178.310 176.117 0.198 0.000 1.151 116 I CA 1.190 62.578 61.300 0.147 0.000 1.421 116 I CB -0.648 37.410 38.000 0.097 0.000 1.079 116 I HN 0.382 nan 8.210 nan 0.000 0.431 117 N N 1.197 119.980 118.700 0.138 0.000 2.094 117 N HA -0.203 4.538 4.740 0.002 0.000 0.191 117 N C 1.556 177.147 175.510 0.136 0.000 1.023 117 N CA 1.504 54.630 53.050 0.126 0.000 0.857 117 N CB -0.545 37.994 38.487 0.087 0.000 1.013 117 N HN 0.470 nan 8.380 nan 0.000 0.426 118 N N -0.034 118.749 118.700 0.140 0.000 2.069 118 N HA -0.210 4.531 4.740 0.002 0.000 0.191 118 N C 1.655 177.289 175.510 0.206 0.000 1.031 118 N CA 0.733 53.862 53.050 0.132 0.000 0.852 118 N CB -0.587 37.980 38.487 0.133 0.000 1.018 118 N HN 0.487 nan 8.380 nan 0.000 0.423 119 W N 2.097 123.461 121.300 0.106 0.000 2.321 119 W HA -0.108 4.553 4.660 0.003 0.000 0.306 119 W C 1.355 177.982 176.519 0.180 0.000 1.217 119 W CA 0.880 58.316 57.345 0.152 0.000 1.257 119 W CB -0.110 29.408 29.460 0.097 0.000 1.145 119 W HN 0.045 nan 8.180 nan 0.000 0.509 120 L N 0.412 121.779 121.223 0.240 0.000 2.591 120 L HA -0.094 4.247 4.340 0.002 0.000 0.228 120 L C 2.306 179.224 176.870 0.080 0.000 1.133 120 L CA -0.149 54.780 54.840 0.148 0.000 0.880 120 L CB -0.657 41.511 42.059 0.182 0.000 1.033 120 L HN -0.074 nan 8.230 nan 0.000 0.450 121 L N -0.618 120.622 121.223 0.028 0.000 2.127 121 L HA -0.245 4.096 4.340 0.002 0.000 0.211 121 L C 2.663 179.483 176.870 -0.083 0.000 1.089 121 L CA 1.103 55.911 54.840 -0.052 0.000 0.757 121 L CB -0.675 41.298 42.059 -0.143 0.000 0.899 121 L HN 0.444 nan 8.230 nan 0.000 0.434 122 H N -0.453 118.559 119.070 -0.098 0.000 2.389 122 H HA -0.089 4.468 4.556 0.002 0.000 0.299 122 H C 2.267 177.569 175.328 -0.043 0.000 1.081 122 H CA 1.200 57.174 56.048 -0.123 0.000 1.345 122 H CB 0.304 29.905 29.762 -0.269 0.000 1.393 122 H HN 0.243 nan 8.280 nan 0.000 0.520 123 I N 0.893 121.519 120.570 0.094 0.000 2.315 123 I HA -0.187 3.984 4.170 0.002 0.000 0.248 123 I C 2.414 178.638 176.117 0.178 0.000 1.117 123 I CA 0.919 62.281 61.300 0.104 0.000 1.404 123 I CB -0.831 37.209 38.000 0.068 0.000 1.071 123 I HN 0.143 nan 8.210 nan 0.000 0.419 124 R N 0.666 121.274 120.500 0.180 0.000 2.081 124 R HA -0.166 4.175 4.340 0.002 0.000 0.235 124 R C 1.888 178.345 176.300 0.261 0.000 1.131 124 R CA 1.440 57.704 56.100 0.274 0.000 0.960 124 R CB -0.257 30.159 30.300 0.193 0.000 0.856 124 R HN 0.342 nan 8.270 nan 0.000 0.436 125 D N 0.805 121.296 120.400 0.151 0.000 2.116 125 D HA -0.180 4.461 4.640 0.002 0.000 0.193 125 D C 1.853 178.313 176.300 0.266 0.000 0.998 125 D CA 1.226 55.321 54.000 0.159 0.000 0.836 125 D CB -0.257 40.584 40.800 0.069 0.000 0.951 125 D HN 0.200 nan 8.370 nan 0.000 0.449 126 I N -0.182 120.542 120.570 0.257 0.000 2.163 126 I HA -0.266 3.905 4.170 0.002 0.000 0.243 126 I C 2.315 178.697 176.117 0.443 0.000 1.085 126 I CA 0.832 62.325 61.300 0.322 0.000 1.347 126 I CB -0.195 37.961 38.000 0.259 0.000 1.044 126 I HN 0.155 nan 8.210 nan 0.000 0.408 127 W N 1.660 123.069 121.300 0.183 0.000 2.317 127 W HA -0.316 4.345 4.660 0.002 0.000 0.318 127 W C 2.491 179.116 176.519 0.176 0.000 1.227 127 W CA 1.492 58.935 57.345 0.163 0.000 1.269 127 W CB -1.147 28.386 29.460 0.122 0.000 1.155 127 W HN 0.190 nan 8.180 nan 0.000 0.484 128 F N 1.824 121.851 119.950 0.128 0.000 2.095 128 F HA -0.241 4.287 4.527 0.002 0.000 0.298 128 F C 2.631 178.423 175.800 -0.014 0.000 1.104 128 F CA 3.084 61.046 58.000 -0.064 0.000 1.232 128 F CB -0.764 38.194 39.000 -0.070 0.000 0.987 128 F HN -0.129 nan 8.300 nan 0.000 0.475 129 K N -0.647 119.799 120.400 0.076 0.000 2.113 129 K HA -0.214 4.107 4.320 0.002 0.000 0.208 129 K C 0.487 176.874 176.600 -0.356 0.000 1.047 129 K CA 1.681 57.868 56.287 -0.167 0.000 0.928 129 K CB -0.392 32.032 32.500 -0.128 0.000 0.716 129 K HN 0.412 nan 8.250 nan 0.000 0.446 130 H N -0.963 118.134 119.070 0.045 0.000 2.507 130 H HA 0.139 4.696 4.556 0.002 0.000 0.271 130 H C 0.962 176.332 175.328 0.069 0.000 1.224 130 H CA 0.158 56.240 56.048 0.057 0.000 1.000 130 H CB 0.938 30.761 29.762 0.101 0.000 1.663 130 H HN 0.383 nan 8.280 nan 0.000 0.548 131 G N -0.534 108.269 108.800 0.005 0.000 2.396 131 G HA2 -0.198 3.763 3.960 0.002 0.000 0.214 131 G HA3 -0.198 3.763 3.960 0.002 0.000 0.214 131 G C 1.430 176.363 174.900 0.056 0.000 1.166 131 G CA 0.079 45.160 45.100 -0.032 0.000 0.793 131 G HN 0.488 nan 8.290 nan 0.000 0.533 132 H N -0.291 118.738 119.070 -0.067 0.000 2.289 132 H HA -0.125 4.432 4.556 0.002 0.000 0.296 132 H C 2.569 177.905 175.328 0.014 0.000 1.091 132 H CA 1.574 57.601 56.048 -0.035 0.000 1.274 132 H CB 0.031 29.765 29.762 -0.047 0.000 1.364 132 H HN 0.250 nan 8.280 nan 0.000 0.490 133 L N 1.035 122.321 121.223 0.105 0.000 1.970 133 L HA -0.192 4.149 4.340 0.002 0.000 0.212 133 L C 2.462 179.359 176.870 0.045 0.000 1.071 133 L CA 1.518 56.389 54.840 0.052 0.000 0.751 133 L CB -0.948 41.167 42.059 0.094 0.000 0.889 133 L HN 0.246 nan 8.230 nan 0.000 0.432 134 L N -0.562 120.735 121.223 0.123 0.000 2.141 134 L HA -0.074 4.267 4.340 0.002 0.000 0.209 134 L C 2.518 179.468 176.870 0.133 0.000 1.094 134 L CA 1.225 56.158 54.840 0.155 0.000 0.763 134 L CB -1.206 41.047 42.059 0.324 0.000 0.908 134 L HN 0.468 nan 8.230 nan 0.000 0.437 135 G N -0.123 108.739 108.800 0.103 0.000 2.469 135 G HA2 -0.273 3.688 3.960 0.002 0.000 0.220 135 G HA3 -0.273 3.688 3.960 0.002 0.000 0.220 135 G C 1.662 176.559 174.900 -0.005 0.000 1.136 135 G CA 0.671 45.800 45.100 0.049 0.000 0.759 135 G HN 0.326 nan 8.290 nan 0.000 0.562 136 K N -0.838 119.528 120.400 -0.057 0.000 2.283 136 K HA 0.068 4.389 4.320 0.002 0.000 0.202 136 K C 0.189 176.771 176.600 -0.030 0.000 1.048 136 K CA -0.104 56.138 56.287 -0.075 0.000 0.948 136 K CB -0.062 32.366 32.500 -0.121 0.000 0.742 136 K HN 0.178 nan 8.250 nan 0.000 0.458 137 L N 1.191 122.412 121.223 -0.004 0.000 2.371 137 L HA 0.050 4.391 4.340 0.002 0.000 0.272 137 L C 0.527 177.403 176.870 0.010 0.000 1.124 137 L CA 0.218 55.058 54.840 0.000 0.000 0.816 137 L CB 1.293 43.353 42.059 0.002 0.000 1.129 137 L HN -0.054 nan 8.230 nan 0.000 0.448 138 S N 4.393 120.096 115.700 0.004 0.000 2.593 138 S HA 0.005 4.476 4.470 0.002 0.000 0.300 138 S C -1.431 173.179 174.600 0.016 0.000 1.267 138 S CA -0.644 57.562 58.200 0.009 0.000 1.065 138 S CB 0.347 63.550 63.200 0.004 0.000 0.807 138 S HN 0.527 nan 8.310 nan 0.000 0.499 139 P HA -0.188 nan 4.420 nan 0.000 0.217 139 P C 1.560 178.869 177.300 0.016 0.000 1.158 139 P CA 1.233 64.355 63.100 0.036 0.000 0.887 139 P CB 0.023 31.750 31.700 0.045 0.000 0.792 140 E N -0.058 120.149 120.200 0.012 0.000 2.077 140 E HA -0.208 4.143 4.350 0.002 0.000 0.193 140 E C 1.201 177.796 176.600 -0.010 0.000 0.989 140 E CA 1.241 57.645 56.400 0.007 0.000 0.800 140 E CB -0.186 29.520 29.700 0.010 0.000 0.746 140 E HN 0.124 nan 8.360 nan 0.000 0.452 141 K N 0.510 120.900 120.400 -0.016 0.000 2.505 141 K HA -0.004 4.317 4.320 0.002 0.000 0.192 141 K C 1.805 178.372 176.600 -0.056 0.000 1.025 141 K CA 0.075 56.343 56.287 -0.031 0.000 1.086 141 K CB 0.031 32.517 32.500 -0.023 0.000 0.840 141 K HN 0.104 nan 8.250 nan 0.000 0.514 142 R N 0.675 121.137 120.500 -0.064 0.000 2.119 142 R HA 0.045 4.386 4.340 0.002 0.000 0.222 142 R C 1.910 178.094 176.300 -0.193 0.000 1.088 142 R CA 0.943 56.986 56.100 -0.095 0.000 0.984 142 R CB 0.067 30.332 30.300 -0.058 0.000 0.884 142 R HN 0.131 nan 8.270 nan 0.000 0.447 143 A N 0.923 123.612 122.820 -0.218 0.000 1.929 143 A HA -0.121 4.200 4.320 0.002 0.000 0.216 143 A C 1.478 178.901 177.584 -0.268 0.000 1.176 143 A CA 1.480 53.322 52.037 -0.324 0.000 0.628 143 A CB -0.250 18.498 19.000 -0.420 0.000 0.816 143 A HN 0.295 nan 8.150 nan 0.000 0.444 144 D N -0.689 119.602 120.400 -0.183 0.000 2.117 144 D HA -0.155 4.486 4.640 0.002 0.000 0.198 144 D C 1.822 178.046 176.300 -0.127 0.000 0.982 144 D CA 1.698 55.612 54.000 -0.143 0.000 0.828 144 D CB -0.350 40.395 40.800 -0.092 0.000 0.967 144 D HN 0.393 nan 8.370 nan 0.000 0.464 145 M N 0.708 120.238 119.600 -0.118 0.000 2.082 145 M HA -0.161 4.320 4.480 0.002 0.000 0.258 145 M C 1.922 178.142 176.300 -0.133 0.000 1.069 145 M CA 1.100 56.336 55.300 -0.107 0.000 1.102 145 M CB -0.491 32.057 32.600 -0.087 0.000 1.336 145 M HN 0.030 nan 8.290 nan 0.000 0.404 146 L N -0.485 120.632 121.223 -0.177 0.000 2.083 146 L HA -0.138 4.203 4.340 0.002 0.000 0.209 146 L C 2.049 178.830 176.870 -0.149 0.000 1.083 146 L CA 2.111 56.838 54.840 -0.187 0.000 0.752 146 L CB -1.194 40.680 42.059 -0.309 0.000 0.899 146 L HN 0.408 nan 8.230 nan 0.000 0.433 147 T N -0.633 113.824 114.554 -0.162 0.000 2.708 147 T HA -0.220 4.131 4.350 0.002 0.000 0.266 147 T C 1.929 176.587 174.700 -0.070 0.000 1.037 147 T CA 1.844 63.869 62.100 -0.126 0.000 1.146 147 T CB -0.112 68.660 68.868 -0.159 0.000 0.865 147 T HN 0.261 nan 8.240 nan 0.000 0.435 148 K N 0.550 120.908 120.400 -0.071 0.000 2.002 148 K HA 0.045 4.366 4.320 0.002 0.000 0.209 148 K C 2.199 178.771 176.600 -0.046 0.000 1.048 148 K CA 1.169 57.432 56.287 -0.040 0.000 0.930 148 K CB -0.343 32.129 32.500 -0.047 0.000 0.714 148 K HN 0.284 nan 8.250 nan 0.000 0.438 149 I N 1.216 121.728 120.570 -0.096 0.000 2.163 149 I HA -0.336 3.835 4.170 0.002 0.000 0.243 149 I C 2.217 178.314 176.117 -0.033 0.000 1.085 149 I CA 1.264 62.480 61.300 -0.139 0.000 1.347 149 I CB -0.393 37.446 38.000 -0.268 0.000 1.044 149 I HN 0.276 nan 8.210 nan 0.000 0.408 150 N N 0.891 119.582 118.700 -0.015 0.000 2.094 150 N HA -0.182 4.559 4.740 0.002 0.000 0.191 150 N C 1.686 177.231 175.510 0.058 0.000 1.023 150 N CA 1.688 54.758 53.050 0.032 0.000 0.857 150 N CB -0.252 38.238 38.487 0.005 0.000 1.013 150 N HN 0.125 nan 8.380 nan 0.000 0.426 151 V N 0.523 120.467 119.914 0.049 0.000 2.295 151 V HA -0.200 3.921 4.120 0.002 0.000 0.246 151 V C 2.448 178.607 176.094 0.109 0.000 1.049 151 V CA 1.900 64.242 62.300 0.070 0.000 1.024 151 V CB -1.276 30.592 31.823 0.076 0.000 0.648 151 V HN 0.523 nan 8.190 nan 0.000 0.447 152 A N -0.323 122.574 122.820 0.129 0.000 1.877 152 A HA -0.207 4.114 4.320 0.002 0.000 0.216 152 A C 2.196 179.966 177.584 0.311 0.000 1.186 152 A CA 1.706 53.874 52.037 0.219 0.000 0.620 152 A CB -0.433 18.668 19.000 0.169 0.000 0.822 152 A HN 0.554 nan 8.150 nan 0.000 0.443 153 E N -0.101 120.269 120.200 0.283 0.000 2.077 153 E HA -0.196 4.155 4.350 0.002 0.000 0.193 153 E C 2.175 178.874 176.600 0.165 0.000 0.989 153 E CA 1.224 57.774 56.400 0.250 0.000 0.800 153 E CB -0.367 29.479 29.700 0.243 0.000 0.746 153 E HN 0.621 nan 8.360 nan 0.000 0.452 154 Q N 0.484 120.353 119.800 0.115 0.000 2.079 154 Q HA -0.060 4.281 4.340 0.002 0.000 0.200 154 Q C 2.547 178.595 176.000 0.080 0.000 0.974 154 Q CA 0.649 56.490 55.803 0.063 0.000 0.840 154 Q CB -0.759 28.000 28.738 0.036 0.000 0.898 154 Q HN 0.163 nan 8.270 nan 0.000 0.430 155 V N 0.689 120.671 119.914 0.113 0.000 2.332 155 V HA -0.277 3.844 4.120 0.002 0.000 0.248 155 V C 2.104 178.301 176.094 0.172 0.000 1.055 155 V CA 1.862 64.238 62.300 0.128 0.000 1.038 155 V CB -0.729 31.187 31.823 0.154 0.000 0.651 155 V HN 0.252 nan 8.190 nan 0.000 0.450 156 Y N 1.737 122.041 120.300 0.008 0.000 2.133 156 Y HA -0.198 4.353 4.550 0.002 0.000 0.287 156 Y C 2.551 178.437 175.900 -0.024 0.000 1.134 156 Y CA 1.737 59.797 58.100 -0.067 0.000 1.133 156 Y CB -0.642 37.623 38.460 -0.325 0.000 0.987 156 Y HN 0.294 nan 8.280 nan 0.000 0.502 157 N N 0.341 119.072 118.700 0.051 0.000 2.091 157 N HA -0.221 4.520 4.740 0.002 0.000 0.193 157 N C 1.877 177.375 175.510 -0.020 0.000 1.021 157 N CA 1.618 54.689 53.050 0.036 0.000 0.862 157 N CB -0.910 37.605 38.487 0.047 0.000 1.018 157 N HN 0.403 nan 8.380 nan 0.000 0.429 158 L N 0.685 121.898 121.223 -0.016 0.000 2.046 158 L HA 0.021 4.362 4.340 0.002 0.000 0.208 158 L C 1.993 178.787 176.870 -0.127 0.000 1.077 158 L CA 1.883 56.689 54.840 -0.056 0.000 0.747 158 L CB -1.168 40.875 42.059 -0.026 0.000 0.896 158 L HN 0.185 nan 8.230 nan 0.000 0.432 159 G N -1.251 107.503 108.800 -0.075 0.000 2.559 159 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 159 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 159 G C 1.624 176.432 174.900 -0.153 0.000 1.126 159 G CA 0.360 45.408 45.100 -0.087 0.000 0.778 159 G HN 0.418 nan 8.290 nan 0.000 0.543 160 R N 0.176 120.555 120.500 -0.202 0.000 2.397 160 R HA 0.120 4.461 4.340 0.002 0.000 0.241 160 R C 0.846 177.026 176.300 -0.200 0.000 0.914 160 R CA 0.270 56.231 56.100 -0.232 0.000 1.071 160 R CB 0.321 30.420 30.300 -0.336 0.000 1.116 160 R HN 0.364 nan 8.270 nan 0.000 0.524 161 T N -1.354 113.091 114.554 -0.182 0.000 2.856 161 T HA -0.004 4.347 4.350 0.002 0.000 0.306 161 T C 1.481 176.074 174.700 -0.178 0.000 1.062 161 T CA -0.150 61.852 62.100 -0.165 0.000 1.083 161 T CB 1.594 70.368 68.868 -0.156 0.000 0.984 161 T HN 0.101 nan 8.240 nan 0.000 0.542 162 S N 1.161 116.770 115.700 -0.152 0.000 2.453 162 S HA -0.069 4.402 4.470 0.002 0.000 0.231 162 S C 1.798 176.308 174.600 -0.151 0.000 1.005 162 S CA 0.381 58.499 58.200 -0.136 0.000 0.949 162 S CB -0.803 62.330 63.200 -0.112 0.000 0.774 162 S HN 0.660 nan 8.310 nan 0.000 0.510 163 I N 1.846 122.314 120.570 -0.169 0.000 2.133 163 I HA -0.118 4.053 4.170 0.002 0.000 0.238 163 I C 2.513 178.476 176.117 -0.257 0.000 1.074 163 I CA 0.988 62.178 61.300 -0.182 0.000 1.342 163 I CB -0.590 37.308 38.000 -0.170 0.000 1.053 163 I HN 0.143 nan 8.210 nan 0.000 0.404 164 V N 0.387 120.093 119.914 -0.346 0.000 2.427 164 V HA -0.261 3.860 4.120 0.002 0.000 0.248 164 V C 2.451 178.168 176.094 -0.629 0.000 1.051 164 V CA 1.674 63.607 62.300 -0.611 0.000 1.048 164 V CB -0.783 30.595 31.823 -0.741 0.000 0.666 164 V HN 0.356 nan 8.190 nan 0.000 0.456 165 K N 0.197 120.390 120.400 -0.346 0.000 2.009 165 K HA -0.167 4.154 4.320 0.002 0.000 0.210 165 K C 2.485 179.036 176.600 -0.082 0.000 1.049 165 K CA 1.869 58.072 56.287 -0.141 0.000 0.929 165 K CB -0.372 32.078 32.500 -0.082 0.000 0.714 165 K HN 0.389 nan 8.250 nan 0.000 0.440 166 S N 0.752 116.386 115.700 -0.112 0.000 2.383 166 S HA -0.202 4.269 4.470 0.002 0.000 0.229 166 S C 2.025 176.587 174.600 -0.062 0.000 1.030 166 S CA 1.347 59.504 58.200 -0.072 0.000 1.002 166 S CB -0.263 62.887 63.200 -0.085 0.000 0.829 166 S HN 0.454 nan 8.310 nan 0.000 0.467 167 A N 1.339 124.079 122.820 -0.134 0.000 1.858 167 A HA -0.114 4.207 4.320 0.002 0.000 0.216 167 A C 1.891 179.496 177.584 0.036 0.000 1.190 167 A CA 1.349 53.320 52.037 -0.109 0.000 0.617 167 A CB -0.958 17.903 19.000 -0.232 0.000 0.827 167 A HN 0.614 nan 8.150 nan 0.000 0.443 168 W N 0.265 121.540 121.300 -0.042 0.000 2.335 168 W HA -0.103 4.559 4.660 0.002 0.000 0.311 168 W C 2.337 178.838 176.519 -0.030 0.000 1.213 168 W CA 1.068 58.392 57.345 -0.035 0.000 1.274 168 W CB -1.142 28.298 29.460 -0.033 0.000 1.148 168 W HN 0.465 nan 8.180 nan 0.000 0.498 169 E N 0.161 120.471 120.200 0.185 0.000 2.130 169 E HA -0.218 4.133 4.350 0.002 0.000 0.196 169 E C 1.921 178.556 176.600 0.059 0.000 0.998 169 E CA 1.696 58.153 56.400 0.094 0.000 0.806 169 E CB -0.232 29.500 29.700 0.053 0.000 0.738 169 E HN 0.419 nan 8.360 nan 0.000 0.459 170 R N -0.723 119.806 120.500 0.048 0.000 2.356 170 R HA 0.154 4.495 4.340 0.002 0.000 0.234 170 R C 1.071 177.391 176.300 0.032 0.000 0.929 170 R CA 0.744 56.859 56.100 0.026 0.000 1.084 170 R CB 0.112 30.414 30.300 0.004 0.000 1.105 170 R HN 0.097 nan 8.270 nan 0.000 0.515 171 G N 0.806 109.641 108.800 0.059 0.000 2.143 171 G HA2 -0.363 3.598 3.960 0.002 0.000 0.249 171 G HA3 -0.363 3.598 3.960 0.002 0.000 0.249 171 G C -0.181 174.754 174.900 0.058 0.000 0.981 171 G CA 0.366 45.498 45.100 0.055 0.000 0.665 171 G HN 0.564 nan 8.290 nan 0.000 0.528 172 Q N 0.221 120.061 119.800 0.068 0.000 2.327 172 Q HA 0.412 4.753 4.340 0.002 0.000 0.254 172 Q C 0.310 176.370 176.000 0.100 0.000 0.952 172 Q CA -0.283 55.549 55.803 0.048 0.000 0.884 172 Q CB 0.425 29.165 28.738 0.003 0.000 1.224 172 Q HN 0.307 nan 8.270 nan 0.000 0.422 173 K N 3.415 123.846 120.400 0.052 0.000 2.312 173 K HA 0.314 4.635 4.320 0.002 0.000 0.287 173 K C -1.406 175.217 176.600 0.038 0.000 1.062 173 K CA -0.378 55.941 56.287 0.055 0.000 0.934 173 K CB 0.448 32.953 32.500 0.008 0.000 1.027 173 K HN 0.402 nan 8.250 nan 0.000 0.478 174 L N 3.008 124.315 121.223 0.139 0.000 2.710 174 L HA 0.231 4.572 4.340 0.002 0.000 0.262 174 L C -1.329 175.719 176.870 0.297 0.000 0.940 174 L CA -0.106 54.823 54.840 0.148 0.000 0.944 174 L CB 1.727 43.854 42.059 0.113 0.000 1.348 174 L HN 0.600 nan 8.230 nan 0.000 0.425 175 S N 4.907 120.710 115.700 0.172 0.000 2.537 175 S HA 0.906 5.377 4.470 0.002 0.000 0.301 175 S C -0.708 173.957 174.600 0.109 0.000 1.092 175 S CA -0.853 57.454 58.200 0.179 0.000 1.048 175 S CB 1.781 65.131 63.200 0.249 0.000 1.053 175 S HN 0.599 nan 8.310 nan 0.000 0.501 176 L N 3.241 124.434 121.223 -0.049 0.000 2.346 176 L HA 0.605 4.946 4.340 0.002 0.000 0.276 176 L C -0.363 176.324 176.870 -0.305 0.000 1.006 176 L CA -0.696 54.127 54.840 -0.028 0.000 0.817 176 L CB 1.425 43.572 42.059 0.147 0.000 1.272 176 L HN 0.724 nan 8.230 nan 0.000 0.421 177 H N 1.515 120.608 119.070 0.039 0.000 2.806 177 H HA 0.472 5.029 4.556 0.002 0.000 0.367 177 H C -0.498 174.758 175.328 -0.120 0.000 1.136 177 H CA -0.745 55.297 56.048 -0.010 0.000 1.178 177 H CB 2.689 32.355 29.762 -0.160 0.000 1.718 177 H HN 0.748 nan 8.280 nan 0.000 0.540 178 G N 2.151 111.054 108.800 0.172 0.000 2.866 178 G HA2 0.325 4.286 3.960 0.002 0.000 0.291 178 G HA3 0.325 4.286 3.960 0.002 0.000 0.291 178 G C -1.515 173.621 174.900 0.392 0.000 1.476 178 G CA -0.417 44.778 45.100 0.158 0.000 1.048 178 G HN 0.284 nan 8.290 nan 0.000 0.542 179 W N 2.050 123.371 121.300 0.036 0.000 2.573 179 W HA 0.624 5.286 4.660 0.002 0.000 0.326 179 W C -0.473 176.084 176.519 0.064 0.000 1.049 179 W CA -1.436 55.943 57.345 0.056 0.000 1.220 179 W CB 1.956 31.443 29.460 0.045 0.000 1.373 179 W HN 0.209 nan 8.180 nan 0.000 0.507 180 V N 4.708 124.800 119.914 0.297 0.000 2.495 180 V HA 0.361 4.482 4.120 0.002 0.000 0.298 180 V C -0.728 175.515 176.094 0.249 0.000 1.031 180 V CA -1.098 61.328 62.300 0.209 0.000 0.871 180 V CB 1.065 32.946 31.823 0.096 0.000 0.988 180 V HN 0.328 nan 8.190 nan 0.000 0.432 181 Y N 1.768 122.185 120.300 0.194 0.000 2.446 181 Y HA 0.807 5.358 4.550 0.002 0.000 0.338 181 Y C -0.731 175.264 175.900 0.159 0.000 1.055 181 Y CA -1.424 56.778 58.100 0.169 0.000 1.101 181 Y CB 1.700 40.274 38.460 0.190 0.000 1.221 181 Y HN 0.572 nan 8.280 nan 0.000 0.460 182 D N 3.867 124.398 120.400 0.218 0.000 2.381 182 D HA 0.088 4.729 4.640 0.002 0.000 0.235 182 D C 0.777 177.189 176.300 0.186 0.000 1.068 182 D CA -0.326 53.729 54.000 0.091 0.000 0.832 182 D CB 2.221 43.091 40.800 0.117 0.000 1.101 182 D HN 0.701 nan 8.370 nan 0.000 0.515 183 V N 4.559 124.556 119.914 0.137 0.000 2.428 183 V HA -0.244 3.877 4.120 0.002 0.000 0.255 183 V C 0.408 176.544 176.094 0.069 0.000 1.080 183 V CA 1.584 63.990 62.300 0.177 0.000 1.083 183 V CB -0.404 31.497 31.823 0.130 0.000 0.665 183 V HN 0.505 nan 8.190 nan 0.000 0.461 184 N N 2.253 120.982 118.700 0.050 0.000 2.671 184 N HA 0.168 4.909 4.740 0.002 0.000 0.274 184 N C -0.408 175.073 175.510 -0.048 0.000 1.188 184 N CA 0.789 53.853 53.050 0.022 0.000 1.065 184 N CB -0.325 38.195 38.487 0.055 0.000 1.415 184 N HN 0.616 nan 8.380 nan 0.000 0.511 185 D N 0.121 120.403 120.400 -0.197 0.000 2.897 185 D HA -0.104 4.537 4.640 0.002 0.000 0.250 185 D C 1.181 176.889 176.300 -0.988 0.000 1.086 185 D CA 0.915 54.566 54.000 -0.581 0.000 0.799 185 D CB -1.339 39.081 40.800 -0.633 0.000 1.043 185 D HN 0.611 nan 8.370 nan 0.000 0.427 186 G N -0.395 108.155 108.800 -0.415 0.000 2.298 186 G HA2 -0.408 3.553 3.960 0.002 0.000 0.271 186 G HA3 -0.408 3.553 3.960 0.002 0.000 0.271 186 G C 0.533 175.381 174.900 -0.087 0.000 1.004 186 G CA 0.799 45.751 45.100 -0.246 0.000 0.664 186 G HN 0.591 nan 8.290 nan 0.000 0.553 187 F N -0.186 119.822 119.950 0.097 0.000 2.529 187 F HA 0.513 5.041 4.527 0.002 0.000 0.365 187 F C 0.992 176.841 175.800 0.082 0.000 1.102 187 F CA -0.503 57.527 58.000 0.051 0.000 1.271 187 F CB 0.589 39.605 39.000 0.027 0.000 1.120 187 F HN -0.069 nan 8.300 nan 0.000 0.579 188 L N 4.118 125.462 121.223 0.202 0.000 2.362 188 L HA 0.626 4.967 4.340 0.002 0.000 0.275 188 L C -1.029 175.788 176.870 -0.089 0.000 0.998 188 L CA -0.901 53.970 54.840 0.051 0.000 0.820 188 L CB 2.120 44.105 42.059 -0.124 0.000 1.270 188 L HN 0.388 nan 8.230 nan 0.000 0.415 189 V N 3.164 123.035 119.914 -0.072 0.000 2.483 189 V HA 0.289 4.410 4.120 0.002 0.000 0.297 189 V C -0.535 175.505 176.094 -0.090 0.000 1.027 189 V CA -0.588 61.653 62.300 -0.098 0.000 0.855 189 V CB 1.901 33.712 31.823 -0.019 0.000 0.995 189 V HN 0.693 nan 8.190 nan 0.000 0.424 190 D N 4.967 125.286 120.400 -0.135 0.000 2.479 190 D HA 0.025 4.666 4.640 0.002 0.000 0.253 190 D C 0.356 176.757 176.300 0.167 0.000 1.278 190 D CA 0.284 54.355 54.000 0.117 0.000 1.145 190 D CB 0.331 41.236 40.800 0.174 0.000 1.118 190 D HN 0.618 nan 8.370 nan 0.000 0.513 191 Q N 1.157 121.079 119.800 0.203 0.000 2.269 191 Q HA 0.130 4.471 4.340 0.002 0.000 0.300 191 Q C 1.735 177.813 176.000 0.129 0.000 1.070 191 Q CA 0.820 56.702 55.803 0.133 0.000 0.957 191 Q CB 0.453 29.268 28.738 0.127 0.000 1.131 191 Q HN 0.591 nan 8.270 nan 0.000 0.377 192 G N 2.871 111.715 108.800 0.073 0.000 3.710 192 G HA2 -0.348 3.613 3.960 0.002 0.000 0.250 192 G HA3 -0.348 3.613 3.960 0.002 0.000 0.250 192 G C 0.344 175.298 174.900 0.091 0.000 1.046 192 G CA 1.352 46.486 45.100 0.058 0.000 0.713 192 G HN 0.809 nan 8.290 nan 0.000 0.749 193 V N -1.695 118.294 119.914 0.125 0.000 2.415 193 V HA 0.704 4.825 4.120 0.002 0.000 0.267 193 V C 0.075 176.262 176.094 0.154 0.000 1.042 193 V CA -0.468 61.919 62.300 0.144 0.000 1.000 193 V CB 1.173 33.099 31.823 0.172 0.000 1.015 193 V HN 0.324 nan 8.190 nan 0.000 0.478 194 M N 5.264 124.928 119.600 0.107 0.000 2.326 194 M HA 0.820 5.301 4.480 0.002 0.000 0.292 194 M C -1.057 175.247 176.300 0.007 0.000 1.081 194 M CA -0.398 54.921 55.300 0.032 0.000 0.919 194 M CB 2.107 34.758 32.600 0.085 0.000 1.634 194 M HN 0.969 nan 8.290 nan 0.000 0.451 195 A N 2.693 125.499 122.820 -0.023 0.000 2.422 195 A HA 0.716 5.037 4.320 0.002 0.000 0.302 195 A C 0.185 177.727 177.584 -0.069 0.000 1.041 195 A CA -0.242 51.778 52.037 -0.029 0.000 0.708 195 A CB 1.109 20.152 19.000 0.073 0.000 1.257 195 A HN 0.896 nan 8.150 nan 0.000 0.414 196 T N -1.937 112.460 114.554 -0.262 0.000 3.003 196 T HA 0.419 4.770 4.350 0.002 0.000 0.261 196 T C 0.580 174.678 174.700 -1.003 0.000 1.003 196 T CA 0.663 62.565 62.100 -0.330 0.000 0.917 196 T CB -0.465 68.306 68.868 -0.161 0.000 1.084 196 T HN 1.582 nan 8.240 nan 0.000 0.522 197 S N -0.238 114.713 115.700 -1.249 0.000 2.625 197 S HA 0.665 5.136 4.470 0.002 0.000 0.271 197 S C 0.365 174.302 174.600 -1.104 0.000 1.161 197 S CA -0.949 56.431 58.200 -1.366 0.000 0.820 197 S CB 2.579 65.427 63.200 -0.587 0.000 1.137 197 S HN -0.008 nan 8.310 nan 0.000 0.470 198 R N 0.859 121.027 120.500 -0.554 0.000 2.092 198 R HA 0.052 4.393 4.340 0.002 0.000 0.231 198 R C 1.842 178.098 176.300 -0.075 0.000 1.119 198 R CA 2.093 58.131 56.100 -0.103 0.000 0.970 198 R CB -0.899 29.460 30.300 0.098 0.000 0.864 198 R HN 0.825 nan 8.270 nan 0.000 0.440 199 E N -0.660 119.476 120.200 -0.108 0.000 2.023 199 E HA -0.186 4.165 4.350 0.002 0.000 0.196 199 E C 1.746 178.314 176.600 -0.052 0.000 1.003 199 E CA 2.169 58.536 56.400 -0.056 0.000 0.809 199 E CB -0.246 29.416 29.700 -0.063 0.000 0.755 199 E HN 0.626 nan 8.360 nan 0.000 0.449 200 T N 0.153 114.634 114.554 -0.123 0.000 2.962 200 T HA -0.127 4.224 4.350 0.002 0.000 0.270 200 T C 1.963 176.639 174.700 -0.040 0.000 1.088 200 T CA 0.729 62.774 62.100 -0.092 0.000 1.127 200 T CB -0.195 68.590 68.868 -0.139 0.000 0.883 200 T HN 0.020 nan 8.240 nan 0.000 0.493 201 L N 1.231 122.426 121.223 -0.046 0.000 2.046 201 L HA 0.019 4.360 4.340 0.002 0.000 0.208 201 L C 2.509 179.513 176.870 0.223 0.000 1.077 201 L CA 1.857 56.773 54.840 0.126 0.000 0.747 201 L CB -0.935 41.256 42.059 0.219 0.000 0.896 201 L HN 0.090 nan 8.230 nan 0.000 0.432 202 E N -0.113 120.203 120.200 0.193 0.000 2.047 202 E HA -0.146 4.205 4.350 0.002 0.000 0.191 202 E C 2.228 178.903 176.600 0.125 0.000 0.987 202 E CA 1.269 57.789 56.400 0.200 0.000 0.799 202 E CB -0.215 29.580 29.700 0.160 0.000 0.752 202 E HN 0.448 nan 8.360 nan 0.000 0.449 203 I N 0.311 120.926 120.570 0.075 0.000 2.179 203 I HA -0.208 3.963 4.170 0.002 0.000 0.242 203 I C 2.520 178.662 176.117 0.041 0.000 1.088 203 I CA 1.054 62.379 61.300 0.042 0.000 1.357 203 I CB -1.450 36.561 38.000 0.018 0.000 1.051 203 I HN 0.062 nan 8.210 nan 0.000 0.409 204 S N 0.051 115.787 115.700 0.060 0.000 2.356 204 S HA -0.252 4.219 4.470 0.002 0.000 0.223 204 S C 2.230 176.871 174.600 0.069 0.000 1.032 204 S CA 1.389 59.626 58.200 0.062 0.000 1.005 204 S CB -0.532 62.714 63.200 0.078 0.000 0.867 204 S HN 0.470 nan 8.310 nan 0.000 0.449 205 Y N 2.197 122.477 120.300 -0.034 0.000 2.181 205 Y HA -0.052 4.499 4.550 0.002 0.000 0.288 205 Y C 2.401 178.239 175.900 -0.103 0.000 1.146 205 Y CA 1.753 59.793 58.100 -0.101 0.000 1.164 205 Y CB -0.311 37.976 38.460 -0.289 0.000 0.982 205 Y HN 0.139 nan 8.280 nan 0.000 0.515 206 R N 0.190 120.604 120.500 -0.143 0.000 2.070 206 R HA -0.162 4.179 4.340 0.002 0.000 0.233 206 R C 1.872 178.066 176.300 -0.178 0.000 1.137 206 R CA 1.483 57.460 56.100 -0.205 0.000 0.945 206 R CB -0.652 29.623 30.300 -0.042 0.000 0.845 206 R HN 0.411 nan 8.270 nan 0.000 0.430 207 N N 0.942 119.585 118.700 -0.095 0.000 2.149 207 N HA -0.156 4.585 4.740 0.002 0.000 0.188 207 N C 1.676 177.130 175.510 -0.094 0.000 1.019 207 N CA 1.536 54.544 53.050 -0.070 0.000 0.857 207 N CB -0.426 38.042 38.487 -0.031 0.000 0.997 207 N HN 0.229 nan 8.380 nan 0.000 0.426 208 A N 1.300 124.049 122.820 -0.117 0.000 1.865 208 A HA -0.117 4.204 4.320 0.002 0.000 0.217 208 A C 2.043 179.525 177.584 -0.171 0.000 1.191 208 A CA 1.135 53.103 52.037 -0.116 0.000 0.623 208 A CB -0.477 18.469 19.000 -0.091 0.000 0.826 208 A HN 0.129 nan 8.150 nan 0.000 0.444 209 I N 0.020 120.416 120.570 -0.290 0.000 2.315 209 I HA -0.172 3.999 4.170 0.002 0.000 0.248 209 I C 2.915 178.943 176.117 -0.148 0.000 1.117 209 I CA 1.181 62.323 61.300 -0.263 0.000 1.404 209 I CB -1.768 36.021 38.000 -0.352 0.000 1.071 209 I HN 0.350 nan 8.210 nan 0.000 0.419 210 A N 0.827 123.569 122.820 -0.129 0.000 1.940 210 A HA -0.211 4.110 4.320 0.002 0.000 0.219 210 A C 2.508 180.056 177.584 -0.061 0.000 1.176 210 A CA 1.544 53.536 52.037 -0.075 0.000 0.631 210 A CB -0.502 18.460 19.000 -0.063 0.000 0.814 210 A HN 0.353 nan 8.150 nan 0.000 0.446 211 R N -1.489 118.969 120.500 -0.069 0.000 2.140 211 R HA 0.085 4.426 4.340 0.002 0.000 0.213 211 R C 1.685 177.953 176.300 -0.053 0.000 1.059 211 R CA 0.556 56.625 56.100 -0.052 0.000 1.000 211 R CB -0.312 29.961 30.300 -0.045 0.000 0.910 211 R HN 0.366 nan 8.270 nan 0.000 0.455 212 L N 0.768 121.949 121.223 -0.070 0.000 2.187 212 L HA -0.118 4.223 4.340 0.002 0.000 0.213 212 L C 1.911 178.747 176.870 -0.057 0.000 1.100 212 L CA 1.670 56.468 54.840 -0.071 0.000 0.765 212 L CB -0.643 41.354 42.059 -0.104 0.000 0.904 212 L HN 0.041 nan 8.230 nan 0.000 0.437 213 S N -1.161 114.509 115.700 -0.050 0.000 2.496 213 S HA 0.144 4.615 4.470 0.002 0.000 0.224 213 S C 0.932 175.516 174.600 -0.026 0.000 0.996 213 S CA -0.087 58.094 58.200 -0.031 0.000 0.927 213 S CB -0.124 63.064 63.200 -0.020 0.000 0.774 213 S HN 0.214 nan 8.310 nan 0.000 0.524 214 I N 2.416 122.969 120.570 -0.029 0.000 2.496 214 I HA 0.163 4.334 4.170 0.002 0.000 0.285 214 I C 0.023 176.124 176.117 -0.026 0.000 1.080 214 I CA -0.077 61.209 61.300 -0.025 0.000 1.404 214 I CB 0.539 38.525 38.000 -0.024 0.000 1.403 214 I HN 0.054 nan 8.210 nan 0.000 0.539 215 L N 0.000 121.209 121.223 -0.024 0.000 2.949 215 L HA 0.000 4.341 4.340 0.002 0.000 0.249 215 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 215 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502