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 1ocu_1_B DATA FIRST_RESID 31 DATA SEQUENCE EPENFLEIEV HNPKTHIPNG MDSKGMFTDY EIICRTNLPS FHKRVSKVRR DATA SEQUENCE RYSDFEFFRK XLIKEISMLN HPKVMVPHLP GKILLSNRFS NEVIEERRQG DATA SEQUENCE LNTWMQSVAG HPLLQSGSKV LVRFIEAEKF VG 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.639 176.600 0.064 0.000 1.382 31 E CA 0.000 56.441 56.400 0.069 0.000 0.976 31 E CB 0.000 29.777 29.700 0.129 0.000 0.812 32 P HA -0.118 nan 4.420 nan 0.000 0.217 32 P C 0.277 177.603 177.300 0.043 0.000 1.151 32 P CA 0.886 64.007 63.100 0.034 0.000 0.828 32 P CB 0.358 32.072 31.700 0.022 0.000 0.788 33 E N 0.478 120.715 120.200 0.062 0.000 2.331 33 E HA 0.127 4.477 4.350 -0.000 0.000 0.272 33 E C -0.334 176.338 176.600 0.120 0.000 1.036 33 E CA -0.328 56.118 56.400 0.076 0.000 0.864 33 E CB -0.018 29.726 29.700 0.072 0.000 1.035 33 E HN 0.127 nan 8.360 nan 0.000 0.408 34 N N 3.013 121.754 118.700 0.068 0.000 2.529 34 N HA 0.388 5.128 4.740 -0.000 0.000 0.278 34 N C -0.879 174.681 175.510 0.084 0.000 1.146 34 N CA -0.335 52.722 53.050 0.012 0.000 0.980 34 N CB 0.560 39.027 38.487 -0.034 0.000 1.124 34 N HN 0.387 nan 8.380 nan 0.000 0.458 35 F N 0.354 120.268 119.950 -0.061 0.000 2.685 35 F HA 0.722 5.249 4.527 -0.000 0.000 0.315 35 F C -1.836 173.896 175.800 -0.113 0.000 1.126 35 F CA -1.172 56.785 58.000 -0.072 0.000 0.950 35 F CB 1.373 40.336 39.000 -0.061 0.000 1.360 35 F HN 0.274 nan 8.300 nan 0.000 0.469 36 L N 1.780 123.057 121.223 0.090 0.000 2.710 36 L HA 0.475 4.815 4.340 -0.000 0.000 0.262 36 L C -1.912 175.005 176.870 0.078 0.000 0.940 36 L CA -0.125 54.672 54.840 -0.073 0.000 0.944 36 L CB 1.961 43.889 42.059 -0.219 0.000 1.348 36 L HN 0.882 nan 8.230 nan 0.000 0.425 37 E N 5.342 125.610 120.200 0.113 0.000 2.183 37 E HA 0.662 5.012 4.350 -0.000 0.000 0.271 37 E C -1.238 175.379 176.600 0.028 0.000 0.919 37 E CA -0.659 55.786 56.400 0.075 0.000 0.781 37 E CB 3.375 33.126 29.700 0.085 0.000 1.140 37 E HN 0.510 nan 8.360 nan 0.000 0.402 38 I N 1.292 121.880 120.570 0.029 0.000 2.913 38 I HA 0.374 4.544 4.170 -0.000 0.000 0.302 38 I C -1.683 174.466 176.117 0.054 0.000 1.246 38 I CA -0.383 60.943 61.300 0.044 0.000 1.010 38 I CB 2.095 40.133 38.000 0.063 0.000 1.259 38 I HN 0.632 nan 8.210 nan 0.000 0.434 39 E N 4.782 125.025 120.200 0.072 0.000 2.372 39 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 39 E C -2.079 174.628 176.600 0.179 0.000 0.946 39 E CA -0.654 55.791 56.400 0.076 0.000 0.769 39 E CB 2.619 32.291 29.700 -0.045 0.000 1.230 39 E HN 0.335 nan 8.360 nan 0.000 0.442 40 V N 4.296 124.342 119.914 0.220 0.000 2.407 40 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 40 V C -0.464 175.851 176.094 0.368 0.000 1.018 40 V CA -0.334 62.157 62.300 0.319 0.000 0.842 40 V CB 0.818 32.801 31.823 0.266 0.000 0.996 40 V HN 0.815 nan 8.190 nan 0.000 0.426 41 H N 1.750 120.934 119.070 0.190 0.000 3.054 41 H HA 0.475 5.031 4.556 -0.000 0.000 0.271 41 H C 0.184 175.610 175.328 0.164 0.000 1.551 41 H CA -0.538 55.610 56.048 0.166 0.000 1.196 41 H CB 0.951 30.777 29.762 0.107 0.000 1.867 41 H HN 0.447 nan 8.280 nan 0.000 0.637 42 N N 1.021 119.601 118.700 -0.201 0.000 2.671 42 N HA -0.125 4.615 4.740 -0.000 0.000 0.261 42 N C -2.607 172.815 175.510 -0.146 0.000 1.053 42 N CA -0.203 52.685 53.050 -0.269 0.000 0.732 42 N CB -0.331 37.819 38.487 -0.563 0.000 0.887 42 N HN 0.393 nan 8.380 nan 0.000 0.546 43 P HA 0.200 nan 4.420 nan 0.000 0.275 43 P C -0.834 176.317 177.300 -0.248 0.000 1.227 43 P CA 0.393 63.341 63.100 -0.252 0.000 0.781 43 P CB 0.835 32.424 31.700 -0.186 0.000 0.906 44 K N 1.055 121.257 120.400 -0.330 0.000 2.501 44 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 44 K C -0.988 175.238 176.600 -0.622 0.000 0.934 44 K CA -0.578 55.466 56.287 -0.405 0.000 0.797 44 K CB 2.059 34.343 32.500 -0.361 0.000 1.270 44 K HN 0.246 nan 8.250 nan 0.000 0.431 45 T N 2.625 116.815 114.554 -0.606 0.000 2.794 45 T HA 0.356 4.706 4.350 -0.000 0.000 0.280 45 T C -0.673 173.554 174.700 -0.789 0.000 0.987 45 T CA -0.689 61.069 62.100 -0.570 0.000 0.993 45 T CB 0.399 69.104 68.868 -0.272 0.000 0.939 45 T HN 0.375 nan 8.240 nan 0.000 0.449 46 H N 2.095 120.844 119.070 -0.536 0.000 2.616 46 H HA 0.448 5.004 4.556 -0.000 0.000 0.353 46 H C -0.490 174.622 175.328 -0.359 0.000 1.170 46 H CA -1.040 54.721 56.048 -0.479 0.000 1.212 46 H CB 1.735 31.101 29.762 -0.660 0.000 1.653 46 H HN 0.322 nan 8.280 nan 0.000 0.537 47 I N 4.353 124.874 120.570 -0.083 0.000 2.503 47 I HA 0.086 4.256 4.170 -0.000 0.000 0.277 47 I C -1.445 174.682 176.117 0.016 0.000 1.078 47 I CA -2.128 59.139 61.300 -0.054 0.000 1.184 47 I CB 0.961 38.920 38.000 -0.069 0.000 1.353 47 I HN 0.372 nan 8.210 nan 0.000 0.490 48 P HA -0.224 nan 4.420 nan 0.000 0.217 48 P C 0.796 178.134 177.300 0.063 0.000 1.162 48 P CA 1.841 65.013 63.100 0.120 0.000 0.901 48 P CB -0.018 31.809 31.700 0.212 0.000 0.793 49 N N -1.328 117.400 118.700 0.047 0.000 2.449 49 N HA 0.101 4.841 4.740 -0.000 0.000 0.191 49 N C 1.451 176.968 175.510 0.013 0.000 1.161 49 N CA 0.818 53.884 53.050 0.027 0.000 0.863 49 N CB -1.056 37.445 38.487 0.023 0.000 0.980 49 N HN 0.283 nan 8.380 nan 0.000 0.458 50 G N 0.020 108.825 108.800 0.008 0.000 2.300 50 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.267 50 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.267 50 G C 0.915 175.809 174.900 -0.011 0.000 0.980 50 G CA 1.367 46.464 45.100 -0.004 0.000 0.635 50 G HN 0.469 nan 8.290 nan 0.000 0.552 51 M N -0.173 119.423 119.600 -0.008 0.000 2.738 51 M HA 0.300 4.780 4.480 -0.000 0.000 0.256 51 M C 0.995 177.286 176.300 -0.015 0.000 1.253 51 M CA 1.311 56.604 55.300 -0.010 0.000 1.223 51 M CB 0.119 32.717 32.600 -0.005 0.000 1.263 51 M HN 0.384 nan 8.290 nan 0.000 0.521 52 D N -1.268 119.124 120.400 -0.012 0.000 2.585 52 D HA 0.251 4.891 4.640 -0.000 0.000 0.254 52 D C 0.401 176.687 176.300 -0.023 0.000 1.067 52 D CA -0.566 53.424 54.000 -0.017 0.000 1.090 52 D CB 0.654 41.450 40.800 -0.007 0.000 1.408 52 D HN 0.034 nan 8.370 nan 0.000 0.554 53 S N -1.483 114.198 115.700 -0.031 0.000 2.607 53 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 53 S C 0.819 175.416 174.600 -0.005 0.000 0.969 53 S CA -0.154 58.018 58.200 -0.047 0.000 0.927 53 S CB -0.532 62.630 63.200 -0.062 0.000 0.772 53 S HN 0.498 nan 8.310 nan 0.000 0.533 54 K N 1.645 122.055 120.400 0.017 0.000 2.430 54 K HA 0.279 4.599 4.320 -0.000 0.000 0.280 54 K C 1.084 177.726 176.600 0.071 0.000 1.063 54 K CA 0.882 57.194 56.287 0.042 0.000 1.071 54 K CB -0.611 31.910 32.500 0.034 0.000 0.899 54 K HN 0.447 nan 8.250 nan 0.000 0.473 55 G N 4.016 112.880 108.800 0.106 0.000 2.143 55 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 55 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 55 G C 0.102 175.167 174.900 0.275 0.000 0.981 55 G CA 0.163 45.361 45.100 0.164 0.000 0.665 55 G HN 0.668 nan 8.290 nan 0.000 0.528 56 M N 0.520 120.223 119.600 0.172 0.000 2.269 56 M HA 0.521 5.001 4.480 -0.000 0.000 0.350 56 M C 0.323 176.822 176.300 0.332 0.000 1.429 56 M CA 0.250 55.590 55.300 0.067 0.000 1.063 56 M CB -0.135 32.318 32.600 -0.244 0.000 1.841 56 M HN 0.667 nan 8.290 nan 0.000 0.455 57 F N 2.185 122.238 119.950 0.171 0.000 2.686 57 F HA 0.778 5.305 4.527 -0.000 0.000 0.311 57 F C -1.168 174.836 175.800 0.340 0.000 1.128 57 F CA -0.886 57.338 58.000 0.372 0.000 0.946 57 F CB 1.364 40.527 39.000 0.273 0.000 1.336 57 F HN 0.509 nan 8.300 nan 0.000 0.457 58 T N 0.029 114.843 114.554 0.432 0.000 2.863 58 T HA 0.706 5.056 4.350 -0.000 0.000 0.285 58 T C -1.414 173.440 174.700 0.257 0.000 1.009 58 T CA -0.381 61.783 62.100 0.107 0.000 0.989 58 T CB 1.650 70.530 68.868 0.020 0.000 1.004 58 T HN 0.949 nan 8.240 nan 0.000 0.455 59 D N 0.962 121.411 120.400 0.081 0.000 2.585 59 D HA 0.571 5.211 4.640 -0.000 0.000 0.254 59 D C -1.378 174.777 176.300 -0.240 0.000 1.067 59 D CA -0.658 53.465 54.000 0.204 0.000 1.090 59 D CB 0.570 41.632 40.800 0.437 0.000 1.408 59 D HN 0.604 nan 8.370 nan 0.000 0.554 60 Y N -1.440 119.013 120.300 0.256 0.000 2.553 60 Y HA 0.373 4.923 4.550 -0.000 0.000 0.347 60 Y C 0.049 176.039 175.900 0.150 0.000 1.019 60 Y CA -1.162 57.053 58.100 0.191 0.000 1.032 60 Y CB 1.865 40.474 38.460 0.248 0.000 1.284 60 Y HN 0.409 nan 8.280 nan 0.000 0.466 61 E N 1.998 122.317 120.200 0.198 0.000 2.227 61 E HA 0.500 4.850 4.350 -0.000 0.000 0.282 61 E C -1.514 175.227 176.600 0.234 0.000 1.015 61 E CA -0.607 55.869 56.400 0.127 0.000 0.823 61 E CB 0.756 30.436 29.700 -0.034 0.000 1.081 61 E HN 0.511 nan 8.360 nan 0.000 0.396 62 I N 5.703 126.372 120.570 0.165 0.000 2.355 62 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 62 I C -0.304 175.891 176.117 0.131 0.000 0.999 62 I CA -0.520 60.879 61.300 0.165 0.000 1.163 62 I CB 1.308 39.333 38.000 0.042 0.000 1.316 62 I HN 0.499 nan 8.210 nan 0.000 0.454 63 I N 6.771 127.439 120.570 0.164 0.000 2.404 63 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 63 I C -1.191 174.965 176.117 0.066 0.000 0.992 63 I CA -0.406 60.963 61.300 0.115 0.000 1.149 63 I CB 1.376 39.462 38.000 0.144 0.000 1.315 63 I HN 0.711 nan 8.210 nan 0.000 0.446 64 C N 8.486 127.812 119.300 0.043 0.000 2.686 64 C HA 0.658 5.118 4.460 -0.000 0.000 0.318 64 C C -0.907 174.077 174.990 -0.009 0.000 1.160 64 C CA -0.575 58.448 59.018 0.008 0.000 1.396 64 C CB 1.763 29.498 27.740 -0.008 0.000 1.924 64 C HN 0.912 nan 8.230 nan 0.000 0.471 65 R N 3.269 123.768 120.500 -0.002 0.000 2.534 65 R HA 0.757 5.097 4.340 -0.000 0.000 0.301 65 R C -0.702 175.569 176.300 -0.049 0.000 0.961 65 R CA -0.259 55.870 56.100 0.048 0.000 0.871 65 R CB 2.228 32.634 30.300 0.176 0.000 1.170 65 R HN 0.829 nan 8.270 nan 0.000 0.446 66 T N 0.274 114.651 114.554 -0.295 0.000 2.769 66 T HA 0.214 4.564 4.350 -0.000 0.000 0.306 66 T C -0.965 173.272 174.700 -0.772 0.000 1.400 66 T CA -0.615 61.000 62.100 -0.808 0.000 1.007 66 T CB 1.206 69.555 68.868 -0.864 0.000 1.392 66 T HN 0.774 nan 8.240 nan 0.000 0.500 67 N N 1.690 119.834 118.700 -0.928 0.000 2.116 67 N HA 0.181 4.921 4.740 -0.000 0.000 0.230 67 N C -0.195 175.132 175.510 -0.306 0.000 1.326 67 N CA -0.307 52.453 53.050 -0.484 0.000 0.867 67 N CB -0.373 37.878 38.487 -0.393 0.000 1.174 67 N HN 0.523 nan 8.380 nan 0.000 0.506 68 L N 1.955 122.979 121.223 -0.331 0.000 2.525 68 L HA 0.148 4.488 4.340 -0.000 0.000 0.278 68 L C -0.671 176.194 176.870 -0.007 0.000 1.218 68 L CA -0.956 53.807 54.840 -0.127 0.000 0.878 68 L CB 0.502 42.526 42.059 -0.057 0.000 1.127 68 L HN -0.012 nan 8.230 nan 0.000 0.492 69 P HA -0.144 nan 4.420 nan 0.000 0.223 69 P C 1.066 178.343 177.300 -0.037 0.000 1.144 69 P CA 1.089 64.178 63.100 -0.017 0.000 0.783 69 P CB 0.195 31.885 31.700 -0.017 0.000 0.771 70 S N -2.329 113.371 115.700 0.000 0.000 2.528 70 S HA 0.082 4.552 4.470 -0.000 0.000 0.219 70 S C 0.581 174.955 174.600 -0.377 0.000 0.985 70 S CA -0.370 57.745 58.200 -0.141 0.000 0.914 70 S CB -0.736 62.393 63.200 -0.119 0.000 0.776 70 S HN -0.102 nan 8.310 nan 0.000 0.526 71 F N 1.570 121.336 119.950 -0.307 0.000 2.380 71 F HA 0.487 5.014 4.527 -0.000 0.000 0.321 71 F C 1.356 176.876 175.800 -0.467 0.000 1.103 71 F CA -0.881 56.916 58.000 -0.338 0.000 1.067 71 F CB 0.806 39.710 39.000 -0.160 0.000 1.265 71 F HN 0.037 nan 8.300 nan 0.000 0.517 72 H N -1.261 117.897 119.070 0.148 0.000 2.652 72 H HA 0.235 4.791 4.556 -0.000 0.000 0.274 72 H C -0.648 174.725 175.328 0.075 0.000 1.021 72 H CA -0.220 55.875 56.048 0.079 0.000 1.187 72 H CB 0.242 30.028 29.762 0.040 0.000 1.505 72 H HN 0.359 nan 8.280 nan 0.000 0.530 73 K N -0.845 119.661 120.400 0.177 0.000 2.556 73 K HA 0.381 4.701 4.320 -0.000 0.000 0.274 73 K C 0.062 176.701 176.600 0.066 0.000 0.966 73 K CA -0.999 55.355 56.287 0.111 0.000 0.865 73 K CB 2.338 34.904 32.500 0.110 0.000 1.444 73 K HN -0.103 nan 8.250 nan 0.000 0.433 74 R N 0.403 120.926 120.500 0.037 0.000 2.066 74 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 74 R C -0.174 176.132 176.300 0.010 0.000 1.131 74 R CA 1.254 57.358 56.100 0.008 0.000 0.955 74 R CB 0.183 30.508 30.300 0.041 0.000 0.851 74 R HN 0.467 nan 8.270 nan 0.000 0.432 75 V N 0.873 120.810 119.914 0.038 0.000 2.495 75 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 75 V C -0.675 175.449 176.094 0.050 0.000 1.031 75 V CA -0.650 61.674 62.300 0.041 0.000 0.871 75 V CB 1.819 33.670 31.823 0.047 0.000 0.988 75 V HN 0.147 nan 8.190 nan 0.000 0.432 76 S N 3.690 119.420 115.700 0.049 0.000 2.526 76 S HA 0.674 5.144 4.470 -0.000 0.000 0.293 76 S C -0.711 173.917 174.600 0.047 0.000 1.092 76 S CA -0.816 57.418 58.200 0.057 0.000 0.980 76 S CB 1.730 64.978 63.200 0.081 0.000 1.048 76 S HN 0.743 nan 8.310 nan 0.000 0.483 77 K N 2.564 122.988 120.400 0.039 0.000 2.637 77 K HA 0.595 4.915 4.320 -0.000 0.000 0.248 77 K C -1.161 175.450 176.600 0.017 0.000 0.971 77 K CA -0.522 55.791 56.287 0.044 0.000 0.858 77 K CB 0.971 33.506 32.500 0.057 0.000 1.170 77 K HN 0.552 nan 8.250 nan 0.000 0.443 78 V N 0.217 120.127 119.914 -0.007 0.000 3.141 78 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 78 V C -1.100 174.975 176.094 -0.031 0.000 1.157 78 V CA -1.176 61.097 62.300 -0.045 0.000 1.041 78 V CB 2.024 33.771 31.823 -0.127 0.000 1.071 78 V HN 0.705 nan 8.190 nan 0.000 0.441 79 R N 1.648 122.132 120.500 -0.027 0.000 2.637 79 R HA 0.755 5.095 4.340 -0.000 0.000 0.291 79 R C -1.172 175.136 176.300 0.013 0.000 0.963 79 R CA -0.856 55.267 56.100 0.037 0.000 0.901 79 R CB 2.139 32.485 30.300 0.076 0.000 1.160 79 R HN 0.714 nan 8.270 nan 0.000 0.457 80 R N 2.179 122.748 120.500 0.116 0.000 2.584 80 R HA 0.293 4.633 4.340 -0.000 0.000 0.276 80 R C -0.503 176.065 176.300 0.446 0.000 1.046 80 R CA -0.913 55.254 56.100 0.113 0.000 0.906 80 R CB 2.579 32.719 30.300 -0.266 0.000 1.215 80 R HN 0.770 nan 8.270 nan 0.000 0.449 81 R N 0.267 121.022 120.500 0.425 0.000 2.607 81 R HA 0.285 4.625 4.340 -0.000 0.000 0.261 81 R C 0.936 177.614 176.300 0.630 0.000 1.051 81 R CA -0.735 55.715 56.100 0.583 0.000 1.110 81 R CB 0.432 30.994 30.300 0.436 0.000 1.158 81 R HN 0.578 nan 8.270 nan 0.000 0.543 82 Y N 1.183 121.774 120.300 0.485 0.000 2.114 82 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 82 Y C 2.484 178.567 175.900 0.305 0.000 1.165 82 Y CA 2.854 61.148 58.100 0.323 0.000 1.148 82 Y CB -0.142 38.405 38.460 0.144 0.000 0.972 82 Y HN 0.822 nan 8.280 nan 0.000 0.504 83 S N -0.823 115.076 115.700 0.331 0.000 2.442 83 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 83 S C 1.559 176.292 174.600 0.222 0.000 1.007 83 S CA 1.390 59.719 58.200 0.215 0.000 0.965 83 S CB -0.415 62.901 63.200 0.193 0.000 0.773 83 S HN 0.513 nan 8.310 nan 0.000 0.504 84 D N 0.930 121.496 120.400 0.277 0.000 2.123 84 D HA 0.072 4.712 4.640 -0.000 0.000 0.200 84 D C 1.457 177.933 176.300 0.294 0.000 0.976 84 D CA 0.807 55.023 54.000 0.360 0.000 0.831 84 D CB -0.461 40.516 40.800 0.295 0.000 0.974 84 D HN 0.457 nan 8.370 nan 0.000 0.469 85 F N 1.754 121.754 119.950 0.083 0.000 2.134 85 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 85 F C 2.438 178.047 175.800 -0.318 0.000 1.097 85 F CA 1.080 58.959 58.000 -0.202 0.000 1.264 85 F CB -0.179 38.542 39.000 -0.464 0.000 1.001 85 F HN -0.046 nan 8.300 nan 0.000 0.479 86 E N -0.664 119.457 120.200 -0.133 0.000 2.051 86 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 86 E C 2.065 178.702 176.600 0.062 0.000 0.991 86 E CA 1.403 57.736 56.400 -0.113 0.000 0.799 86 E CB -0.459 29.206 29.700 -0.058 0.000 0.748 86 E HN 0.370 nan 8.360 nan 0.000 0.449 87 F N 1.091 121.075 119.950 0.056 0.000 2.134 87 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 87 F C 2.005 177.928 175.800 0.206 0.000 1.097 87 F CA 0.956 59.037 58.000 0.135 0.000 1.264 87 F CB -0.368 38.756 39.000 0.206 0.000 1.001 87 F HN -0.026 nan 8.300 nan 0.000 0.479 88 F N 1.422 121.323 119.950 -0.081 0.000 2.126 88 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 88 F C 2.627 178.262 175.800 -0.276 0.000 1.096 88 F CA 2.112 59.915 58.000 -0.328 0.000 1.255 88 F CB -0.853 37.440 39.000 -1.179 0.000 0.997 88 F HN -0.012 nan 8.300 nan 0.000 0.479 89 R N 0.913 121.160 120.500 -0.422 0.000 2.081 89 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 89 R C 1.121 177.254 176.300 -0.279 0.000 1.131 89 R CA 0.997 56.886 56.100 -0.353 0.000 0.960 89 R CB -0.193 30.020 30.300 -0.144 0.000 0.856 89 R HN 0.220 nan 8.270 nan 0.000 0.436 93 I N 0.904 121.355 120.570 -0.199 0.000 2.286 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 93 I C 2.300 178.366 176.117 -0.086 0.000 1.115 93 I CA 1.947 63.174 61.300 -0.121 0.000 1.392 93 I CB -0.134 37.811 38.000 -0.092 0.000 1.065 93 I HN 0.343 nan 8.210 nan 0.000 0.418 94 K N 1.089 121.434 120.400 -0.091 0.000 2.103 94 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 94 K C 2.121 178.693 176.600 -0.046 0.000 1.052 94 K CA 1.298 57.549 56.287 -0.059 0.000 0.945 94 K CB -0.041 32.424 32.500 -0.058 0.000 0.722 94 K HN 0.247 nan 8.250 nan 0.000 0.443 95 E N 0.586 120.753 120.200 -0.056 0.000 2.110 95 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 95 E C 1.830 178.423 176.600 -0.012 0.000 0.988 95 E CA 1.078 57.461 56.400 -0.029 0.000 0.804 95 E CB 0.042 29.727 29.700 -0.026 0.000 0.745 95 E HN 0.266 nan 8.360 nan 0.000 0.458 96 I N 1.806 122.359 120.570 -0.028 0.000 2.208 96 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 96 I C 2.770 178.905 176.117 0.030 0.000 1.097 96 I CA 1.676 62.976 61.300 0.000 0.000 1.363 96 I CB -1.515 36.463 38.000 -0.037 0.000 1.051 96 I HN 0.248 nan 8.210 nan 0.000 0.413 97 S N 0.729 116.431 115.700 0.003 0.000 2.387 97 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 97 S C 1.884 176.486 174.600 0.003 0.000 1.026 97 S CA 0.751 58.953 58.200 0.004 0.000 0.972 97 S CB -0.492 62.703 63.200 -0.009 0.000 0.814 97 S HN 0.413 nan 8.310 nan 0.000 0.477 98 M N 0.700 120.302 119.600 0.002 0.000 2.659 98 M HA 0.291 4.771 4.480 -0.000 0.000 0.243 98 M C 0.730 177.035 176.300 0.009 0.000 1.111 98 M CA 0.609 55.910 55.300 0.001 0.000 1.070 98 M CB -0.224 32.376 32.600 -0.001 0.000 1.525 98 M HN 0.286 nan 8.290 nan 0.000 0.517 99 L N -0.440 120.801 121.223 0.030 0.000 2.857 99 L HA 0.225 4.565 4.340 -0.000 0.000 0.249 99 L C 0.010 176.882 176.870 0.004 0.000 1.172 99 L CA -0.359 54.514 54.840 0.055 0.000 0.980 99 L CB -0.279 41.856 42.059 0.127 0.000 1.299 99 L HN 0.357 nan 8.230 nan 0.000 0.535 100 N N 2.004 120.671 118.700 -0.054 0.000 2.610 100 N HA -0.247 4.493 4.740 -0.000 0.000 0.271 100 N C -0.514 174.758 175.510 -0.397 0.000 1.146 100 N CA 0.465 53.411 53.050 -0.173 0.000 0.711 100 N CB -0.843 37.523 38.487 -0.202 0.000 0.883 100 N HN 0.338 nan 8.380 nan 0.000 0.548 101 H N 0.105 119.171 119.070 -0.006 0.000 3.080 101 H HA 0.182 4.738 4.556 -0.000 0.000 0.211 101 H C -2.109 173.212 175.328 -0.011 0.000 1.359 101 H CA -0.471 55.576 56.048 -0.002 0.000 1.322 101 H CB 0.804 30.569 29.762 0.004 0.000 2.164 101 H HN 0.351 nan 8.280 nan 0.000 0.526 102 P HA -0.057 nan 4.420 nan 0.000 0.236 102 P C 0.660 177.978 177.300 0.031 0.000 1.172 102 P CA 0.730 63.847 63.100 0.029 0.000 0.759 102 P CB 0.314 32.018 31.700 0.006 0.000 0.843 103 K N -0.621 119.812 120.400 0.054 0.000 2.413 103 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 103 K C 0.057 176.669 176.600 0.020 0.000 1.041 103 K CA -0.127 56.182 56.287 0.037 0.000 1.082 103 K CB 1.162 33.690 32.500 0.046 0.000 0.871 103 K HN -0.023 nan 8.250 nan 0.000 0.535 104 V N 3.348 123.270 119.914 0.013 0.000 2.455 104 V HA 0.175 4.295 4.120 -0.000 0.000 0.273 104 V C 0.148 176.181 176.094 -0.101 0.000 1.045 104 V CA -0.019 62.240 62.300 -0.068 0.000 0.976 104 V CB 0.821 32.588 31.823 -0.092 0.000 0.993 104 V HN 0.186 nan 8.190 nan 0.000 0.475 105 M N 5.251 124.770 119.600 -0.134 0.000 2.238 105 M HA 0.451 4.931 4.480 -0.000 0.000 0.350 105 M C -0.673 175.534 176.300 -0.155 0.000 1.138 105 M CA -0.516 54.720 55.300 -0.105 0.000 1.040 105 M CB 1.523 34.087 32.600 -0.061 0.000 1.639 105 M HN 0.315 nan 8.290 nan 0.000 0.451 106 V N 6.325 126.175 119.914 -0.107 0.000 2.350 106 V HA 0.338 4.457 4.120 -0.000 0.000 0.276 106 V C -1.674 174.421 176.094 0.003 0.000 1.028 106 V CA -1.346 60.883 62.300 -0.119 0.000 0.860 106 V CB 1.217 32.983 31.823 -0.095 0.000 0.990 106 V HN 0.688 nan 8.190 nan 0.000 0.453 107 P HA 0.106 nan 4.420 nan 0.000 0.268 107 P C -0.445 177.049 177.300 0.323 0.000 1.208 107 P CA -0.050 63.093 63.100 0.071 0.000 0.777 107 P CB 0.419 32.071 31.700 -0.080 0.000 0.875 108 H N 1.190 120.400 119.070 0.233 0.000 2.607 108 H HA 0.328 4.884 4.556 -0.000 0.000 0.367 108 H C 0.252 175.685 175.328 0.175 0.000 1.181 108 H CA -0.774 55.390 56.048 0.194 0.000 1.402 108 H CB 0.071 29.884 29.762 0.085 0.000 1.474 108 H HN 0.274 nan 8.280 nan 0.000 0.596 109 L N 2.119 123.329 121.223 -0.022 0.000 2.436 109 L HA 0.075 4.415 4.340 -0.000 0.000 0.265 109 L C -0.569 176.272 176.870 -0.047 0.000 1.168 109 L CA -1.846 52.792 54.840 -0.337 0.000 0.815 109 L CB 0.595 42.329 42.059 -0.542 0.000 1.109 109 L HN 0.540 nan 8.230 nan 0.000 0.462 110 P HA -0.160 nan 4.420 nan 0.000 0.218 110 P C 0.473 177.800 177.300 0.045 0.000 1.150 110 P CA 1.449 64.553 63.100 0.006 0.000 0.841 110 P CB 0.073 31.752 31.700 -0.034 0.000 0.784 111 G N -0.930 107.937 108.800 0.110 0.000 2.484 111 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.685 111 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.685 111 G C -1.153 173.649 174.900 -0.163 0.000 1.294 111 G CA -0.864 44.267 45.100 0.052 0.000 0.879 111 G HN 0.168 nan 8.290 nan 0.000 0.646 112 K N -0.181 120.154 120.400 -0.109 0.000 2.219 112 K HA 0.583 4.903 4.320 -0.000 0.000 0.258 112 K C 0.380 176.858 176.600 -0.203 0.000 1.008 112 K CA -0.240 55.920 56.287 -0.212 0.000 0.928 112 K CB 0.613 33.080 32.500 -0.055 0.000 0.983 112 K HN 0.372 nan 8.250 nan 0.000 0.484 113 I N 2.415 122.849 120.570 -0.226 0.000 2.730 113 I HA 0.203 4.373 4.170 -0.000 0.000 0.298 113 I C -0.001 176.036 176.117 -0.133 0.000 1.089 113 I CA -1.097 60.099 61.300 -0.174 0.000 1.041 113 I CB 1.526 39.399 38.000 -0.212 0.000 1.235 113 I HN 0.568 nan 8.210 nan 0.000 0.423 114 L N 2.242 123.408 121.223 -0.095 0.000 2.514 114 L HA 0.123 4.463 4.340 -0.000 0.000 0.280 114 L C 1.372 178.191 176.870 -0.085 0.000 1.223 114 L CA -0.419 54.380 54.840 -0.067 0.000 0.864 114 L CB 0.139 42.172 42.059 -0.044 0.000 1.118 114 L HN 0.494 nan 8.230 nan 0.000 0.494 115 L N 3.528 124.719 121.223 -0.054 0.000 1.956 115 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 115 L C 2.531 179.383 176.870 -0.029 0.000 1.073 115 L CA 2.407 57.219 54.840 -0.046 0.000 0.762 115 L CB -0.734 41.339 42.059 0.024 0.000 0.889 115 L HN 1.043 nan 8.230 nan 0.000 0.433 116 S N -1.458 114.252 115.700 0.017 0.000 2.988 116 S HA -0.081 4.389 4.470 -0.000 0.000 0.237 116 S C 1.091 175.702 174.600 0.019 0.000 0.989 116 S CA 0.897 59.125 58.200 0.047 0.000 1.054 116 S CB -1.163 62.060 63.200 0.040 0.000 0.818 116 S HN 0.770 nan 8.310 nan 0.000 0.526 117 N N 0.541 119.219 118.700 -0.037 0.000 1.983 117 N HA 0.039 4.778 4.740 -0.000 0.000 0.234 117 N C 1.526 176.963 175.510 -0.122 0.000 1.339 117 N CA -0.062 52.957 53.050 -0.051 0.000 0.826 117 N CB 0.213 38.667 38.487 -0.053 0.000 1.156 117 N HN 0.467 nan 8.380 nan 0.000 0.468 118 R N -0.006 120.332 120.500 -0.269 0.000 2.285 118 R HA -0.000 4.339 4.340 -0.000 0.000 0.213 118 R C 0.249 176.223 176.300 -0.544 0.000 1.068 118 R CA 1.009 56.839 56.100 -0.451 0.000 1.004 118 R CB -0.518 29.406 30.300 -0.627 0.000 0.873 118 R HN 0.201 nan 8.270 nan 0.000 0.467 119 F N 0.882 120.832 119.950 0.001 0.000 2.653 119 F HA 0.230 4.757 4.527 -0.000 0.000 0.304 119 F C 0.928 176.718 175.800 -0.017 0.000 1.092 119 F CA -0.757 57.237 58.000 -0.011 0.000 1.279 119 F CB 0.718 39.708 39.000 -0.016 0.000 1.044 119 F HN -0.050 nan 8.300 nan 0.000 0.564 120 S N 0.485 116.238 115.700 0.088 0.000 2.580 120 S HA 0.034 4.504 4.470 -0.000 0.000 0.274 120 S C 1.227 175.852 174.600 0.042 0.000 1.329 120 S CA -0.338 57.896 58.200 0.056 0.000 1.036 120 S CB 0.826 64.040 63.200 0.024 0.000 0.919 120 S HN 0.393 nan 8.310 nan 0.000 0.515 121 N N 2.707 121.427 118.700 0.034 0.000 2.025 121 N HA -0.170 4.570 4.740 -0.000 0.000 0.194 121 N C 1.589 177.114 175.510 0.027 0.000 1.044 121 N CA 2.421 55.488 53.050 0.027 0.000 0.851 121 N CB -0.277 38.221 38.487 0.019 0.000 1.036 121 N HN 0.807 nan 8.380 nan 0.000 0.422 122 E N -0.640 119.571 120.200 0.019 0.000 2.097 122 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 122 E C 2.009 178.616 176.600 0.011 0.000 1.000 122 E CA 1.436 57.845 56.400 0.015 0.000 0.804 122 E CB -0.078 29.627 29.700 0.008 0.000 0.740 122 E HN 0.228 nan 8.360 nan 0.000 0.454 123 V N 1.626 121.542 119.914 0.003 0.000 2.295 123 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 123 V C 2.282 178.380 176.094 0.008 0.000 1.049 123 V CA 1.256 63.547 62.300 -0.014 0.000 1.024 123 V CB -0.395 31.403 31.823 -0.042 0.000 0.648 123 V HN 0.283 nan 8.190 nan 0.000 0.447 124 I N 0.367 120.962 120.570 0.041 0.000 2.208 124 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 124 I C 2.621 178.821 176.117 0.138 0.000 1.097 124 I CA 1.962 63.331 61.300 0.115 0.000 1.363 124 I CB -1.105 36.954 38.000 0.098 0.000 1.051 124 I HN 0.440 nan 8.210 nan 0.000 0.413 125 E N 1.328 121.578 120.200 0.083 0.000 2.051 125 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 125 E C 2.081 178.711 176.600 0.050 0.000 0.991 125 E CA 1.387 57.832 56.400 0.076 0.000 0.799 125 E CB -0.134 29.596 29.700 0.050 0.000 0.748 125 E HN 0.289 nan 8.360 nan 0.000 0.449 126 E N 0.414 120.628 120.200 0.024 0.000 2.021 126 E HA -0.274 4.076 4.350 -0.000 0.000 0.200 126 E C 2.261 178.848 176.600 -0.021 0.000 1.015 126 E CA 1.641 58.040 56.400 -0.001 0.000 0.824 126 E CB -0.363 29.327 29.700 -0.016 0.000 0.762 126 E HN 0.268 nan 8.360 nan 0.000 0.454 127 R N 0.833 121.311 120.500 -0.036 0.000 2.083 127 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 127 R C 2.538 178.741 176.300 -0.162 0.000 1.137 127 R CA 1.852 57.890 56.100 -0.103 0.000 0.951 127 R CB -0.253 29.984 30.300 -0.105 0.000 0.851 127 R HN 0.019 nan 8.270 nan 0.000 0.434 128 R N 0.458 120.923 120.500 -0.058 0.000 2.083 128 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 128 R C 2.249 178.528 176.300 -0.035 0.000 1.137 128 R CA 2.302 58.375 56.100 -0.044 0.000 0.951 128 R CB -0.242 30.175 30.300 0.194 0.000 0.851 128 R HN 0.471 nan 8.270 nan 0.000 0.434 129 Q N -0.937 118.866 119.800 0.004 0.000 2.096 129 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 129 Q C 2.109 178.105 176.000 -0.006 0.000 0.982 129 Q CA 1.518 57.329 55.803 0.014 0.000 0.850 129 Q CB -0.247 28.502 28.738 0.019 0.000 0.901 129 Q HN 0.578 nan 8.270 nan 0.000 0.422 130 G N 0.842 109.619 108.800 -0.038 0.000 2.418 130 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 130 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 130 G C 1.391 176.264 174.900 -0.044 0.000 1.158 130 G CA 0.506 45.584 45.100 -0.036 0.000 0.771 130 G HN 0.172 nan 8.290 nan 0.000 0.545 131 L N 0.287 121.405 121.223 -0.176 0.000 2.093 131 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 131 L C 2.653 179.528 176.870 0.007 0.000 1.085 131 L CA 1.124 55.793 54.840 -0.286 0.000 0.755 131 L CB -0.410 41.205 42.059 -0.741 0.000 0.904 131 L HN 0.232 nan 8.230 nan 0.000 0.435 132 N N -0.260 118.456 118.700 0.027 0.000 2.084 132 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 132 N C 1.715 177.296 175.510 0.118 0.000 1.030 132 N CA 2.061 55.172 53.050 0.102 0.000 0.849 132 N CB -0.060 38.475 38.487 0.081 0.000 1.012 132 N HN 0.094 nan 8.380 nan 0.000 0.423 133 T N -0.939 113.673 114.554 0.095 0.000 2.737 133 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 133 T C 1.282 176.055 174.700 0.122 0.000 1.038 133 T CA 1.275 63.425 62.100 0.084 0.000 1.144 133 T CB -0.603 68.299 68.868 0.058 0.000 0.866 133 T HN 0.449 nan 8.240 nan 0.000 0.434 134 W N 1.347 122.630 121.300 -0.027 0.000 2.318 134 W HA -0.211 4.449 4.660 -0.000 0.000 0.313 134 W C 2.292 178.847 176.519 0.060 0.000 1.221 134 W CA 1.559 58.895 57.345 -0.014 0.000 1.266 134 W CB -0.386 29.044 29.460 -0.050 0.000 1.150 134 W HN 0.132 nan 8.180 nan 0.000 0.496 135 M N 0.626 120.488 119.600 0.438 0.000 2.159 135 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 135 M C 2.090 178.456 176.300 0.111 0.000 1.063 135 M CA 1.966 57.482 55.300 0.360 0.000 1.110 135 M CB -0.725 32.184 32.600 0.516 0.000 1.374 135 M HN 0.139 nan 8.290 nan 0.000 0.411 136 Q N -1.397 118.453 119.800 0.083 0.000 2.167 136 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 136 Q C 1.951 177.936 176.000 -0.025 0.000 0.970 136 Q CA 1.716 57.540 55.803 0.035 0.000 0.855 136 Q CB 0.062 28.823 28.738 0.039 0.000 0.911 136 Q HN 0.514 nan 8.270 nan 0.000 0.438 137 S N -0.732 114.912 115.700 -0.093 0.000 2.377 137 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 137 S C 1.944 176.434 174.600 -0.184 0.000 1.030 137 S CA 0.704 58.822 58.200 -0.135 0.000 0.970 137 S CB 0.003 63.090 63.200 -0.189 0.000 0.830 137 S HN 0.142 nan 8.310 nan 0.000 0.473 138 V N 2.107 121.817 119.914 -0.339 0.000 2.261 138 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 138 V C 2.526 178.567 176.094 -0.088 0.000 1.047 138 V CA 1.856 63.949 62.300 -0.346 0.000 1.015 138 V CB -1.006 30.448 31.823 -0.615 0.000 0.642 138 V HN 0.541 nan 8.190 nan 0.000 0.446 139 A N -0.081 122.732 122.820 -0.012 0.000 2.209 139 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 139 A C 2.130 179.744 177.584 0.050 0.000 1.158 139 A CA 1.252 53.334 52.037 0.075 0.000 0.742 139 A CB -0.598 18.467 19.000 0.107 0.000 0.790 139 A HN 0.559 nan 8.150 nan 0.000 0.472 140 G N -1.891 106.922 108.800 0.023 0.000 2.838 140 G HA2 0.117 4.077 3.960 -0.000 0.000 0.210 140 G HA3 0.117 4.077 3.960 -0.000 0.000 0.210 140 G C 0.437 175.352 174.900 0.025 0.000 1.153 140 G CA 0.029 45.139 45.100 0.016 0.000 0.778 140 G HN 0.632 nan 8.290 nan 0.000 0.539 141 H N 1.565 120.600 119.070 -0.059 0.000 2.955 141 H HA 0.252 4.808 4.556 -0.000 0.000 0.290 141 H C -1.259 174.038 175.328 -0.051 0.000 1.047 141 H CA -1.481 54.527 56.048 -0.067 0.000 1.484 141 H CB 1.535 31.239 29.762 -0.096 0.000 1.501 141 H HN -0.056 nan 8.280 nan 0.000 0.521 142 P HA -0.238 nan 4.420 nan 0.000 0.216 142 P C 1.293 178.465 177.300 -0.212 0.000 1.154 142 P CA 1.416 64.360 63.100 -0.260 0.000 0.865 142 P CB 0.229 31.760 31.700 -0.281 0.000 0.789 143 L N -1.975 119.056 121.223 -0.319 0.000 2.179 143 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 143 L C 2.366 179.239 176.870 0.004 0.000 1.096 143 L CA 0.944 55.710 54.840 -0.123 0.000 0.779 143 L CB -0.701 41.267 42.059 -0.152 0.000 0.922 143 L HN -0.012 nan 8.230 nan 0.000 0.443 144 L N -0.810 120.489 121.223 0.127 0.000 2.109 144 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 144 L C 2.622 179.536 176.870 0.074 0.000 1.086 144 L CA 1.091 55.984 54.840 0.088 0.000 0.760 144 L CB -0.573 41.545 42.059 0.098 0.000 0.910 144 L HN 0.359 nan 8.230 nan 0.000 0.437 145 Q N 0.060 119.906 119.800 0.076 0.000 2.084 145 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 145 Q C 2.370 178.419 176.000 0.081 0.000 0.978 145 Q CA 2.037 57.909 55.803 0.115 0.000 0.844 145 Q CB -0.162 28.618 28.738 0.070 0.000 0.898 145 Q HN 0.598 nan 8.270 nan 0.000 0.426 146 S N -1.332 114.383 115.700 0.026 0.000 2.486 146 S HA 0.100 4.570 4.470 -0.000 0.000 0.220 146 S C 1.645 176.248 174.600 0.005 0.000 1.011 146 S CA 0.424 58.631 58.200 0.011 0.000 0.921 146 S CB 0.611 63.807 63.200 -0.005 0.000 0.785 146 S HN 0.356 nan 8.310 nan 0.000 0.517 147 G N 0.428 109.232 108.800 0.007 0.000 2.944 147 G HA2 0.268 4.228 3.960 -0.000 0.000 0.223 147 G HA3 0.268 4.228 3.960 -0.000 0.000 0.223 147 G C 0.130 175.038 174.900 0.013 0.000 1.071 147 G CA 0.003 45.112 45.100 0.013 0.000 0.806 147 G HN 0.467 nan 8.290 nan 0.000 0.538 148 S N 0.367 116.074 115.700 0.011 0.000 2.411 148 S HA 0.338 4.808 4.470 -0.000 0.000 0.294 148 S C 1.255 175.856 174.600 0.001 0.000 1.115 148 S CA -0.479 57.732 58.200 0.018 0.000 1.071 148 S CB 0.977 64.199 63.200 0.037 0.000 0.967 148 S HN 0.309 nan 8.310 nan 0.000 0.488 149 K N 3.393 123.803 120.400 0.016 0.000 2.076 149 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 149 K C 1.901 178.544 176.600 0.072 0.000 1.051 149 K CA 0.876 57.172 56.287 0.015 0.000 0.949 149 K CB -0.189 32.330 32.500 0.030 0.000 0.726 149 K HN 0.497 nan 8.250 nan 0.000 0.443 150 V N 2.079 122.069 119.914 0.127 0.000 2.332 150 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 150 V C 2.225 178.545 176.094 0.377 0.000 1.055 150 V CA 1.605 64.066 62.300 0.268 0.000 1.038 150 V CB -0.411 31.552 31.823 0.233 0.000 0.651 150 V HN 0.273 nan 8.190 nan 0.000 0.450 151 L N -0.108 121.294 121.223 0.298 0.000 2.042 151 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 151 L C 2.347 179.270 176.870 0.088 0.000 1.076 151 L CA 1.917 56.938 54.840 0.302 0.000 0.749 151 L CB -0.545 41.653 42.059 0.231 0.000 0.893 151 L HN 0.118 nan 8.230 nan 0.000 0.432 152 V N 0.182 120.029 119.914 -0.112 0.000 2.295 152 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 152 V C 2.812 178.857 176.094 -0.080 0.000 1.049 152 V CA 2.228 64.295 62.300 -0.388 0.000 1.024 152 V CB -0.777 30.709 31.823 -0.562 0.000 0.648 152 V HN 0.570 nan 8.190 nan 0.000 0.447 153 R N -0.792 119.746 120.500 0.064 0.000 2.105 153 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 153 R C 2.231 178.632 176.300 0.170 0.000 1.135 153 R CA 2.011 58.214 56.100 0.173 0.000 0.967 153 R CB -0.409 30.067 30.300 0.294 0.000 0.861 153 R HN 0.462 nan 8.270 nan 0.000 0.442 154 F N 0.741 120.584 119.950 -0.180 0.000 2.269 154 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 154 F C 1.733 177.264 175.800 -0.448 0.000 1.082 154 F CA 0.996 58.545 58.000 -0.752 0.000 1.360 154 F CB 0.129 38.117 39.000 -1.687 0.000 1.041 154 F HN 0.019 nan 8.300 nan 0.000 0.512 155 I N -0.278 120.186 120.570 -0.177 0.000 2.585 155 I HA -0.099 4.071 4.170 -0.000 0.000 0.254 155 I C 2.048 178.150 176.117 -0.024 0.000 1.129 155 I CA 1.087 62.343 61.300 -0.074 0.000 1.455 155 I CB -1.173 36.972 38.000 0.242 0.000 1.111 155 I HN 0.200 nan 8.210 nan 0.000 0.433 156 E N 0.961 121.180 120.200 0.032 0.000 2.127 156 E HA 0.171 4.521 4.350 -0.000 0.000 0.191 156 E C 1.051 177.667 176.600 0.026 0.000 0.964 156 E CA 0.121 56.560 56.400 0.065 0.000 0.832 156 E CB 0.073 29.853 29.700 0.132 0.000 0.790 156 E HN 0.304 nan 8.360 nan 0.000 0.465 157 A N 1.922 124.759 122.820 0.028 0.000 2.511 157 A HA -0.091 4.229 4.320 -0.000 0.000 0.242 157 A C 1.053 178.640 177.584 0.005 0.000 1.069 157 A CA 0.188 52.245 52.037 0.034 0.000 0.763 157 A CB 0.367 19.421 19.000 0.090 0.000 1.001 157 A HN 0.279 nan 8.150 nan 0.000 0.498 158 E N 1.400 121.604 120.200 0.007 0.000 2.110 158 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 158 E C 0.591 177.193 176.600 0.003 0.000 0.988 158 E CA 1.428 57.828 56.400 -0.002 0.000 0.804 158 E CB 0.041 29.742 29.700 0.002 0.000 0.745 158 E HN 0.569 nan 8.360 nan 0.000 0.458 159 K N -0.536 119.880 120.400 0.026 0.000 2.463 159 K HA 0.101 4.421 4.320 -0.000 0.000 0.255 159 K C -0.089 176.584 176.600 0.121 0.000 0.942 159 K CA -0.562 55.755 56.287 0.049 0.000 0.814 159 K CB 0.869 33.382 32.500 0.021 0.000 1.122 159 K HN -0.090 nan 8.250 nan 0.000 0.425 160 F N 4.375 124.312 119.950 -0.022 0.000 2.113 160 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 160 F C 1.341 177.215 175.800 0.123 0.000 1.103 160 F CA 1.618 59.651 58.000 0.056 0.000 1.248 160 F CB 0.052 39.128 39.000 0.127 0.000 0.999 160 F HN 0.353 nan 8.300 nan 0.000 0.475 161 V N 0.081 119.980 119.914 -0.026 0.000 3.387 161 V HA 0.363 4.483 4.120 -0.000 0.000 0.353 161 V C 1.037 177.074 176.094 -0.096 0.000 1.193 161 V CA 0.016 62.230 62.300 -0.143 0.000 1.379 161 V CB -1.777 29.964 31.823 -0.137 0.000 1.157 161 V HN 0.281 nan 8.190 nan 0.000 0.431 162 G N 0.000 108.758 108.800 -0.069 0.000 5.446 162 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 162 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 162 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925