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 3ljf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.416 177.584 -0.281 0.000 1.274 1 A CA 0.000 51.899 52.037 -0.230 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 2 F N 1.351 121.324 119.950 0.039 0.000 2.440 2 F HA 0.494 5.019 4.527 -0.004 0.000 0.323 2 F C 1.211 177.024 175.800 0.022 0.000 1.192 2 F CA 0.726 58.751 58.000 0.042 0.000 1.252 2 F CB 0.718 39.753 39.000 0.059 0.000 1.214 2 F HN 0.516 nan 8.300 nan 0.000 0.578 3 E N 1.040 121.374 120.200 0.225 0.000 2.343 3 E HA 0.299 4.646 4.350 -0.004 0.000 0.270 3 E C -1.483 175.149 176.600 0.054 0.000 0.895 3 E CA -1.213 55.243 56.400 0.094 0.000 0.767 3 E CB 2.829 32.561 29.700 0.053 0.000 1.248 3 E HN 0.374 nan 8.360 nan 0.000 0.440 4 L N 3.543 124.744 121.223 -0.036 0.000 2.418 4 L HA 0.255 4.592 4.340 -0.004 0.000 0.274 4 L C -2.337 174.483 176.870 -0.084 0.000 1.135 4 L CA -0.825 53.919 54.840 -0.161 0.000 0.870 4 L CB -0.005 41.905 42.059 -0.248 0.000 1.154 4 L HN 0.252 nan 8.230 nan 0.000 0.462 5 P HA 0.307 nan 4.420 nan 0.000 0.276 5 P C -0.704 176.611 177.300 0.025 0.000 1.244 5 P CA -0.525 62.581 63.100 0.011 0.000 0.801 5 P CB 0.730 32.461 31.700 0.052 0.000 1.006 6 S N 0.444 116.118 115.700 -0.043 0.000 2.584 6 S HA 0.152 4.620 4.470 -0.004 0.000 0.270 6 S C 0.237 174.638 174.600 -0.331 0.000 1.346 6 S CA -0.385 57.740 58.200 -0.125 0.000 1.018 6 S CB -0.038 63.082 63.200 -0.133 0.000 0.899 6 S HN 0.322 nan 8.310 nan 0.000 0.542 7 L N 3.187 124.036 121.223 -0.624 0.000 2.416 7 L HA 0.288 4.625 4.340 -0.004 0.000 0.272 7 L C -1.597 174.823 176.870 -0.751 0.000 1.161 7 L CA -1.640 52.615 54.840 -0.974 0.000 0.845 7 L CB 0.072 41.462 42.059 -1.115 0.000 1.119 7 L HN 0.417 nan 8.230 nan 0.000 0.464 8 P HA 0.024 nan 4.420 nan 0.000 0.242 8 P C -1.594 175.421 177.300 -0.476 0.000 1.197 8 P CA 0.791 63.531 63.100 -0.600 0.000 0.765 8 P CB -0.086 31.359 31.700 -0.426 0.000 0.936 9 Y N -3.656 116.537 120.300 -0.177 0.000 2.670 9 Y HA 0.728 5.275 4.550 -0.005 0.000 0.334 9 Y C -0.075 175.735 175.900 -0.149 0.000 1.185 9 Y CA -2.841 55.178 58.100 -0.136 0.000 1.053 9 Y CB 0.079 38.470 38.460 -0.116 0.000 1.298 9 Y HN -0.223 nan 8.280 nan 0.000 0.459 10 A N 0.923 123.801 122.820 0.097 0.000 2.448 10 A HA 0.339 4.657 4.320 -0.004 0.000 0.239 10 A C 0.916 178.524 177.584 0.040 0.000 1.080 10 A CA 0.199 52.247 52.037 0.019 0.000 0.779 10 A CB -0.391 18.617 19.000 0.013 0.000 1.026 10 A HN 0.895 nan 8.150 nan 0.000 0.499 11 I N -0.483 120.076 120.570 -0.019 0.000 2.567 11 I HA -0.126 4.042 4.170 -0.004 0.000 0.257 11 I C 1.089 177.221 176.117 0.025 0.000 1.184 11 I CA 1.804 63.096 61.300 -0.013 0.000 1.451 11 I CB -0.668 37.315 38.000 -0.028 0.000 1.089 11 I HN 0.591 nan 8.210 nan 0.000 0.441 12 D N 0.927 121.339 120.400 0.020 0.000 2.398 12 D HA 0.225 4.863 4.640 -0.004 0.000 0.210 12 D C 1.817 178.121 176.300 0.007 0.000 1.094 12 D CA 0.567 54.577 54.000 0.016 0.000 0.839 12 D CB -0.118 40.685 40.800 0.005 0.000 0.963 12 D HN 0.331 nan 8.370 nan 0.000 0.506 13 A N 0.570 123.399 122.820 0.013 0.000 2.125 13 A HA 0.036 4.353 4.320 -0.004 0.000 0.219 13 A C 1.998 179.527 177.584 -0.090 0.000 1.156 13 A CA 0.588 52.608 52.037 -0.029 0.000 0.671 13 A CB -0.543 18.454 19.000 -0.005 0.000 0.794 13 A HN 0.348 nan 8.150 nan 0.000 0.459 14 L N -0.323 120.855 121.223 -0.075 0.000 2.607 14 L HA 0.117 4.454 4.340 -0.004 0.000 0.228 14 L C 0.116 177.005 176.870 0.031 0.000 1.123 14 L CA -0.317 54.490 54.840 -0.054 0.000 0.890 14 L CB -0.202 41.824 42.059 -0.055 0.000 1.103 14 L HN 0.260 nan 8.230 nan 0.000 0.468 15 E N 2.194 122.387 120.200 -0.011 0.000 2.415 15 E HA 0.022 4.369 4.350 -0.004 0.000 0.262 15 E C -1.545 174.950 176.600 -0.176 0.000 1.038 15 E CA -1.027 55.336 56.400 -0.061 0.000 0.921 15 E CB 0.682 30.356 29.700 -0.044 0.000 0.950 15 E HN 0.026 nan 8.360 nan 0.000 0.438 16 P HA 0.064 nan 4.420 nan 0.000 0.257 16 P C 0.452 177.612 177.300 -0.233 0.000 1.325 16 P CA 0.415 63.356 63.100 -0.265 0.000 0.850 16 P CB 0.243 31.797 31.700 -0.244 0.000 1.324 17 H N 0.005 119.137 119.070 0.104 0.000 2.415 17 H HA 0.248 4.802 4.556 -0.004 0.000 0.297 17 H C 0.945 176.447 175.328 0.290 0.000 1.048 17 H CA 0.748 56.914 56.048 0.196 0.000 1.365 17 H CB 0.650 30.479 29.762 0.110 0.000 1.421 17 H HN 0.194 nan 8.280 nan 0.000 0.533 18 I N 1.781 122.531 120.570 0.300 0.000 2.534 18 I HA 0.061 4.228 4.170 -0.004 0.000 0.286 18 I C 0.005 176.234 176.117 0.186 0.000 1.094 18 I CA -0.596 60.894 61.300 0.316 0.000 1.055 18 I CB 2.103 40.336 38.000 0.388 0.000 1.225 18 I HN 0.052 nan 8.210 nan 0.000 0.435 19 S N 4.794 120.577 115.700 0.138 0.000 2.600 19 S HA 0.150 4.618 4.470 -0.004 0.000 0.265 19 S C 1.143 175.812 174.600 0.115 0.000 1.325 19 S CA -0.354 57.899 58.200 0.088 0.000 1.002 19 S CB 1.582 64.808 63.200 0.043 0.000 0.921 19 S HN 0.822 nan 8.310 nan 0.000 0.554 20 K N 0.704 121.151 120.400 0.079 0.000 2.063 20 K HA -0.207 4.110 4.320 -0.004 0.000 0.208 20 K C 2.081 178.750 176.600 0.115 0.000 1.048 20 K CA 1.910 58.242 56.287 0.076 0.000 0.928 20 K CB -0.336 32.191 32.500 0.045 0.000 0.713 20 K HN 0.826 nan 8.250 nan 0.000 0.442 21 E N -0.496 119.788 120.200 0.140 0.000 2.106 21 E HA -0.138 4.209 4.350 -0.004 0.000 0.192 21 E C 1.516 178.324 176.600 0.348 0.000 0.984 21 E CA 1.547 58.087 56.400 0.233 0.000 0.806 21 E CB 0.054 29.882 29.700 0.214 0.000 0.750 21 E HN 0.372 nan 8.360 nan 0.000 0.458 22 T N 1.651 116.371 114.554 0.278 0.000 2.746 22 T HA -0.126 4.221 4.350 -0.004 0.000 0.267 22 T C 1.856 176.819 174.700 0.439 0.000 1.039 22 T CA 0.961 63.269 62.100 0.348 0.000 1.142 22 T CB -0.115 68.945 68.868 0.321 0.000 0.866 22 T HN 0.166 nan 8.240 nan 0.000 0.444 23 L N 0.666 122.083 121.223 0.323 0.000 2.046 23 L HA -0.097 4.240 4.340 -0.004 0.000 0.208 23 L C 2.724 179.703 176.870 0.182 0.000 1.077 23 L CA 1.545 56.519 54.840 0.224 0.000 0.747 23 L CB -0.667 41.438 42.059 0.077 0.000 0.896 23 L HN 0.380 nan 8.230 nan 0.000 0.432 24 E N -0.176 120.108 120.200 0.141 0.000 2.058 24 E HA -0.229 4.118 4.350 -0.004 0.000 0.194 24 E C 2.114 178.690 176.600 -0.040 0.000 0.997 24 E CA 1.535 57.939 56.400 0.007 0.000 0.801 24 E CB -0.149 29.506 29.700 -0.075 0.000 0.746 24 E HN 0.364 nan 8.360 nan 0.000 0.450 25 F N -0.277 119.763 119.950 0.150 0.000 2.149 25 F HA -0.069 4.455 4.527 -0.005 0.000 0.294 25 F C 2.406 178.407 175.800 0.335 0.000 1.095 25 F CA 1.366 59.468 58.000 0.171 0.000 1.276 25 F CB -0.455 38.645 39.000 0.168 0.000 1.023 25 F HN 0.109 nan 8.300 nan 0.000 0.480 26 H N -1.699 117.671 119.070 0.499 0.000 2.293 26 H HA -0.211 4.343 4.556 -0.005 0.000 0.300 26 H C 2.483 178.158 175.328 0.578 0.000 1.082 26 H CA 1.807 58.168 56.048 0.523 0.000 1.308 26 H CB -0.080 30.113 29.762 0.719 0.000 1.375 26 H HN 0.232 nan 8.280 nan 0.000 0.495 27 H N -0.558 118.781 119.070 0.448 0.000 2.329 27 H HA -0.026 4.527 4.556 -0.004 0.000 0.306 27 H C 2.302 177.689 175.328 0.097 0.000 1.062 27 H CA 1.127 57.297 56.048 0.204 0.000 1.364 27 H CB -0.241 29.236 29.762 -0.475 0.000 1.409 27 H HN 0.483 nan 8.280 nan 0.000 0.519 28 G N 0.323 109.107 108.800 -0.027 0.000 2.432 28 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.219 28 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.219 28 G C 1.677 176.475 174.900 -0.170 0.000 1.135 28 G CA 0.762 45.768 45.100 -0.157 0.000 0.767 28 G HN 0.352 nan 8.290 nan 0.000 0.550 29 K N -1.714 118.635 120.400 -0.086 0.000 2.354 29 K HA 0.225 4.542 4.320 -0.004 0.000 0.210 29 K C 2.180 178.671 176.600 -0.182 0.000 1.184 29 K CA -0.207 55.989 56.287 -0.152 0.000 0.880 29 K CB -0.041 32.354 32.500 -0.174 0.000 1.328 29 K HN 0.109 nan 8.250 nan 0.000 0.466 30 H N 0.196 119.204 119.070 -0.103 0.000 2.267 30 H HA -0.183 4.370 4.556 -0.005 0.000 0.297 30 H C 2.101 177.294 175.328 -0.225 0.000 1.080 30 H CA 2.114 58.006 56.048 -0.261 0.000 1.278 30 H CB -0.253 29.305 29.762 -0.339 0.000 1.365 30 H HN 0.360 nan 8.280 nan 0.000 0.489 31 H N 0.329 119.393 119.070 -0.009 0.000 2.352 31 H HA -0.154 4.399 4.556 -0.004 0.000 0.299 31 H C 2.429 177.748 175.328 -0.016 0.000 1.097 31 H CA 1.085 57.146 56.048 0.020 0.000 1.311 31 H CB 0.266 30.099 29.762 0.118 0.000 1.377 31 H HN 0.179 nan 8.280 nan 0.000 0.504 32 N N -0.344 118.335 118.700 -0.035 0.000 2.069 32 N HA -0.140 4.598 4.740 -0.004 0.000 0.191 32 N C 1.816 177.274 175.510 -0.088 0.000 1.031 32 N CA 2.056 55.034 53.050 -0.119 0.000 0.852 32 N CB -0.436 37.945 38.487 -0.177 0.000 1.018 32 N HN 0.233 nan 8.380 nan 0.000 0.423 33 T N -0.333 114.113 114.554 -0.179 0.000 2.699 33 T HA -0.156 4.191 4.350 -0.004 0.000 0.268 33 T C 1.287 175.876 174.700 -0.185 0.000 1.036 33 T CA 1.423 63.381 62.100 -0.236 0.000 1.147 33 T CB -0.498 68.140 68.868 -0.383 0.000 0.862 33 T HN 0.297 nan 8.240 nan 0.000 0.446 34 Y N 0.870 121.173 120.300 0.004 0.000 2.224 34 Y HA -0.089 4.459 4.550 -0.004 0.000 0.289 34 Y C 2.527 178.447 175.900 0.034 0.000 1.146 34 Y CA 0.069 58.182 58.100 0.022 0.000 1.182 34 Y CB -1.094 37.388 38.460 0.038 0.000 0.983 34 Y HN 0.037 nan 8.280 nan 0.000 0.524 35 V N -0.140 119.884 119.914 0.182 0.000 2.270 35 V HA -0.273 3.844 4.120 -0.004 0.000 0.245 35 V C 2.500 178.659 176.094 0.108 0.000 1.043 35 V CA 1.803 64.184 62.300 0.135 0.000 1.014 35 V CB -1.191 30.682 31.823 0.084 0.000 0.645 35 V HN 0.412 nan 8.190 nan 0.000 0.447 36 V N -1.214 118.729 119.914 0.049 0.000 2.287 36 V HA -0.301 3.816 4.120 -0.004 0.000 0.248 36 V C 2.301 178.427 176.094 0.053 0.000 1.053 36 V CA 2.222 64.543 62.300 0.035 0.000 1.027 36 V CB -1.020 30.797 31.823 -0.010 0.000 0.646 36 V HN 0.466 nan 8.190 nan 0.000 0.447 37 K N -0.013 120.415 120.400 0.047 0.000 2.032 37 K HA -0.143 4.174 4.320 -0.004 0.000 0.209 37 K C 2.223 178.879 176.600 0.093 0.000 1.048 37 K CA 1.935 58.260 56.287 0.063 0.000 0.927 37 K CB -0.530 32.009 32.500 0.066 0.000 0.712 37 K HN 0.508 nan 8.250 nan 0.000 0.441 38 L N 2.017 123.309 121.223 0.114 0.000 2.046 38 L HA -0.177 4.160 4.340 -0.004 0.000 0.208 38 L C 1.580 178.553 176.870 0.172 0.000 1.077 38 L CA 1.801 56.713 54.840 0.121 0.000 0.747 38 L CB -0.604 41.505 42.059 0.084 0.000 0.896 38 L HN 0.121 nan 8.230 nan 0.000 0.432 39 N N 0.243 119.056 118.700 0.188 0.000 2.223 39 N HA -0.112 4.625 4.740 -0.004 0.000 0.185 39 N C 1.785 177.364 175.510 0.115 0.000 1.016 39 N CA 1.365 54.519 53.050 0.173 0.000 0.863 39 N CB -0.726 37.842 38.487 0.134 0.000 0.983 39 N HN 0.571 nan 8.380 nan 0.000 0.429 40 G N 0.425 109.282 108.800 0.095 0.000 2.422 40 G HA2 -0.116 3.841 3.960 -0.004 0.000 0.218 40 G HA3 -0.116 3.841 3.960 -0.004 0.000 0.218 40 G C 1.539 176.491 174.900 0.086 0.000 1.140 40 G CA 0.289 45.433 45.100 0.074 0.000 0.775 40 G HN 0.260 nan 8.290 nan 0.000 0.545 41 L N 0.890 122.176 121.223 0.105 0.000 2.446 41 L HA 0.229 4.567 4.340 -0.004 0.000 0.219 41 L C 2.656 179.618 176.870 0.153 0.000 1.116 41 L CA 0.057 54.968 54.840 0.118 0.000 0.844 41 L CB -0.148 41.980 42.059 0.115 0.000 0.970 41 L HN 0.355 nan 8.230 nan 0.000 0.457 42 I N -2.060 118.612 120.570 0.170 0.000 2.353 42 I HA 0.051 4.218 4.170 -0.004 0.000 0.248 42 I C -1.272 174.940 176.117 0.158 0.000 1.119 42 I CA -0.150 61.277 61.300 0.212 0.000 1.417 42 I CB -1.925 36.221 38.000 0.244 0.000 1.078 42 I HN 0.062 nan 8.210 nan 0.000 0.421 43 P HA 0.071 nan 4.420 nan 0.000 0.265 43 P C 0.815 178.155 177.300 0.067 0.000 1.187 43 P CA 1.747 64.891 63.100 0.072 0.000 0.766 43 P CB 0.448 32.181 31.700 0.054 0.000 0.820 44 G N 1.119 109.946 108.800 0.046 0.000 2.155 44 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.257 44 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.257 44 G C 0.271 175.187 174.900 0.026 0.000 0.983 44 G CA 0.522 45.641 45.100 0.032 0.000 0.676 44 G HN 0.864 nan 8.290 nan 0.000 0.528 45 T N -3.864 110.710 114.554 0.033 0.000 2.888 45 T HA 0.700 5.048 4.350 -0.004 0.000 0.288 45 T C 0.904 175.535 174.700 -0.115 0.000 1.063 45 T CA 0.176 62.266 62.100 -0.017 0.000 1.010 45 T CB 1.925 70.854 68.868 0.101 0.000 1.214 45 T HN 0.231 nan 8.240 nan 0.000 0.533 46 K N -0.325 119.872 120.400 -0.338 0.000 2.442 46 K HA 0.132 4.449 4.320 -0.004 0.000 0.198 46 K C 0.779 177.190 176.600 -0.314 0.000 1.042 46 K CA 1.102 57.173 56.287 -0.361 0.000 0.958 46 K CB -0.842 31.380 32.500 -0.463 0.000 0.766 46 K HN 0.607 nan 8.250 nan 0.000 0.474 47 F N 1.168 121.158 119.950 0.065 0.000 2.816 47 F HA 0.141 4.664 4.527 -0.006 0.000 0.302 47 F C 1.741 177.598 175.800 0.095 0.000 1.178 47 F CA 0.079 58.133 58.000 0.090 0.000 1.421 47 F CB -0.240 38.825 39.000 0.110 0.000 1.114 47 F HN 0.069 nan 8.300 nan 0.000 0.573 48 E N 0.775 121.062 120.200 0.145 0.000 2.086 48 E HA -0.233 4.114 4.350 -0.004 0.000 0.200 48 E C 1.505 178.155 176.600 0.083 0.000 1.012 48 E CA 1.285 57.746 56.400 0.102 0.000 0.812 48 E CB -0.148 29.577 29.700 0.042 0.000 0.743 48 E HN 0.389 nan 8.360 nan 0.000 0.453 49 N N 0.135 118.883 118.700 0.079 0.000 2.184 49 N HA 0.022 4.759 4.740 -0.004 0.000 0.206 49 N C -0.290 175.276 175.510 0.093 0.000 1.151 49 N CA 0.010 53.094 53.050 0.057 0.000 0.878 49 N CB 0.763 39.270 38.487 0.033 0.000 1.014 49 N HN 0.100 nan 8.380 nan 0.000 0.512 50 K N 1.274 121.771 120.400 0.162 0.000 2.336 50 K HA 0.072 4.389 4.320 -0.004 0.000 0.262 50 K C 0.819 177.582 176.600 0.271 0.000 0.992 50 K CA -0.021 56.388 56.287 0.203 0.000 0.927 50 K CB 0.506 33.160 32.500 0.256 0.000 0.956 50 K HN -0.003 nan 8.250 nan 0.000 0.495 51 S N 1.284 117.126 115.700 0.236 0.000 2.592 51 S HA 0.031 4.498 4.470 -0.004 0.000 0.271 51 S C 1.109 175.880 174.600 0.286 0.000 1.326 51 S CA -0.787 57.588 58.200 0.291 0.000 1.024 51 S CB 0.811 64.124 63.200 0.189 0.000 0.921 51 S HN 0.610 nan 8.310 nan 0.000 0.527 52 L N 1.805 123.194 121.223 0.277 0.000 2.034 52 L HA -0.174 4.163 4.340 -0.004 0.000 0.217 52 L C 2.214 179.052 176.870 -0.052 0.000 1.077 52 L CA 2.284 57.068 54.840 -0.092 0.000 0.769 52 L CB -1.457 40.521 42.059 -0.135 0.000 0.890 52 L HN 0.898 nan 8.230 nan 0.000 0.435 53 E N -0.447 119.760 120.200 0.011 0.000 2.110 53 E HA -0.208 4.139 4.350 -0.004 0.000 0.193 53 E C 2.095 178.649 176.600 -0.076 0.000 0.988 53 E CA 1.518 57.856 56.400 -0.104 0.000 0.804 53 E CB -0.325 29.337 29.700 -0.064 0.000 0.745 53 E HN 0.607 nan 8.360 nan 0.000 0.458 54 E N 0.341 120.551 120.200 0.017 0.000 2.110 54 E HA -0.143 4.204 4.350 -0.004 0.000 0.193 54 E C 1.993 178.634 176.600 0.068 0.000 0.988 54 E CA 0.896 57.328 56.400 0.053 0.000 0.804 54 E CB -0.101 29.663 29.700 0.107 0.000 0.745 54 E HN 0.263 nan 8.360 nan 0.000 0.458 55 I N 0.207 120.806 120.570 0.049 0.000 2.163 55 I HA -0.225 3.942 4.170 -0.004 0.000 0.240 55 I C 2.526 178.576 176.117 -0.111 0.000 1.081 55 I CA 0.682 61.958 61.300 -0.039 0.000 1.353 55 I CB -0.255 37.671 38.000 -0.124 0.000 1.054 55 I HN 0.069 nan 8.210 nan 0.000 0.407 56 V N 0.037 119.871 119.914 -0.133 0.000 2.568 56 V HA -0.293 3.825 4.120 -0.004 0.000 0.253 56 V C 2.046 178.176 176.094 0.059 0.000 1.072 56 V CA 2.008 64.253 62.300 -0.092 0.000 1.084 56 V CB -0.378 31.273 31.823 -0.287 0.000 0.676 56 V HN 0.598 nan 8.190 nan 0.000 0.469 57 C N 1.073 120.353 119.300 -0.033 0.000 2.626 57 C HA 0.258 4.715 4.460 -0.004 0.000 0.266 57 C C 2.146 177.142 174.990 0.010 0.000 1.317 57 C CA 0.706 59.703 59.018 -0.035 0.000 1.716 57 C CB -1.230 26.462 27.740 -0.080 0.000 1.819 57 C HN 0.858 nan 8.230 nan 0.000 0.578 58 S N -1.176 114.564 115.700 0.067 0.000 2.960 58 S HA 0.160 4.628 4.470 -0.004 0.000 0.256 58 S C 0.175 174.902 174.600 0.212 0.000 1.017 58 S CA -0.059 58.224 58.200 0.138 0.000 1.144 58 S CB -0.260 63.068 63.200 0.213 0.000 1.109 58 S HN 0.471 nan 8.310 nan 0.000 0.638 59 S N 0.581 116.321 115.700 0.067 0.000 2.718 59 S HA 0.811 5.278 4.470 -0.004 0.000 0.300 59 S C -1.019 173.603 174.600 0.036 0.000 1.117 59 S CA -0.319 57.863 58.200 -0.029 0.000 1.002 59 S CB 1.876 64.817 63.200 -0.431 0.000 1.092 59 S HN 0.209 nan 8.310 nan 0.000 0.542 60 D N -1.617 118.823 120.400 0.067 0.000 2.592 60 D HA 0.656 5.293 4.640 -0.004 0.000 0.263 60 D C 1.057 177.432 176.300 0.125 0.000 1.132 60 D CA 0.663 54.693 54.000 0.049 0.000 0.996 60 D CB 1.207 42.046 40.800 0.064 0.000 1.442 60 D HN 0.964 nan 8.370 nan 0.000 0.486 61 G N 0.125 108.988 108.800 0.105 0.000 2.648 61 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.357 61 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.357 61 G C 1.170 176.170 174.900 0.166 0.000 1.342 61 G CA 1.202 46.380 45.100 0.130 0.000 0.978 61 G HN 0.892 nan 8.290 nan 0.000 0.532 62 G N -1.238 107.641 108.800 0.132 0.000 2.450 62 G HA2 0.026 3.983 3.960 -0.004 0.000 0.220 62 G HA3 0.026 3.983 3.960 -0.004 0.000 0.220 62 G C 1.840 176.793 174.900 0.087 0.000 1.130 62 G CA 2.093 47.265 45.100 0.121 0.000 0.760 62 G HN 1.005 nan 8.290 nan 0.000 0.557 63 V N 0.101 120.048 119.914 0.055 0.000 2.358 63 V HA -0.097 4.020 4.120 -0.004 0.000 0.246 63 V C 2.275 178.313 176.094 -0.094 0.000 1.047 63 V CA 1.732 64.000 62.300 -0.053 0.000 1.035 63 V CB -0.540 31.161 31.823 -0.203 0.000 0.658 63 V HN 0.397 nan 8.190 nan 0.000 0.452 64 F N 1.669 121.532 119.950 -0.145 0.000 2.102 64 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 64 F C 2.174 177.940 175.800 -0.058 0.000 1.105 64 F CA 2.201 60.125 58.000 -0.127 0.000 1.239 64 F CB -0.563 38.381 39.000 -0.094 0.000 0.991 64 F HN 0.217 nan 8.300 nan 0.000 0.474 65 N N 0.017 118.719 118.700 0.002 0.000 2.104 65 N HA -0.228 4.510 4.740 -0.004 0.000 0.190 65 N C 1.468 176.901 175.510 -0.128 0.000 1.024 65 N CA 1.244 54.274 53.050 -0.035 0.000 0.853 65 N CB -0.264 38.328 38.487 0.175 0.000 1.008 65 N HN 0.356 nan 8.380 nan 0.000 0.424 66 N N 0.941 119.616 118.700 -0.042 0.000 2.171 66 N HA -0.041 4.697 4.740 -0.004 0.000 0.184 66 N C 1.784 177.215 175.510 -0.131 0.000 1.021 66 N CA 0.880 53.941 53.050 0.018 0.000 0.854 66 N CB -0.212 38.339 38.487 0.107 0.000 0.994 66 N HN 0.202 nan 8.380 nan 0.000 0.426 67 A N 1.321 124.001 122.820 -0.233 0.000 1.898 67 A HA 0.061 4.379 4.320 -0.004 0.000 0.216 67 A C 2.389 179.780 177.584 -0.322 0.000 1.181 67 A CA 1.780 53.641 52.037 -0.294 0.000 0.620 67 A CB -0.726 18.073 19.000 -0.334 0.000 0.819 67 A HN 0.310 nan 8.150 nan 0.000 0.442 68 A N -1.224 121.268 122.820 -0.546 0.000 1.902 68 A HA -0.171 4.146 4.320 -0.004 0.000 0.217 68 A C 2.100 179.479 177.584 -0.342 0.000 1.181 68 A CA 1.606 53.315 52.037 -0.547 0.000 0.623 68 A CB -0.468 17.875 19.000 -1.096 0.000 0.818 68 A HN 0.474 nan 8.150 nan 0.000 0.443 69 Q N -0.351 119.196 119.800 -0.423 0.000 2.170 69 Q HA -0.094 4.243 4.340 -0.004 0.000 0.203 69 Q C 2.061 177.906 176.000 -0.257 0.000 0.976 69 Q CA 1.226 56.731 55.803 -0.498 0.000 0.858 69 Q CB -0.370 27.594 28.738 -1.289 0.000 0.907 69 Q HN 0.802 nan 8.270 nan 0.000 0.433 70 I N -1.236 119.255 120.570 -0.132 0.000 2.233 70 I HA -0.236 3.931 4.170 -0.004 0.000 0.243 70 I C 2.173 178.342 176.117 0.087 0.000 1.093 70 I CA 0.941 62.303 61.300 0.103 0.000 1.380 70 I CB -0.350 37.715 38.000 0.109 0.000 1.067 70 I HN 0.238 nan 8.210 nan 0.000 0.413 71 W N 2.494 123.718 121.300 -0.126 0.000 2.355 71 W HA -0.219 4.439 4.660 -0.002 0.000 0.309 71 W C 2.431 178.893 176.519 -0.096 0.000 1.206 71 W CA 1.684 58.976 57.345 -0.089 0.000 1.284 71 W CB -0.267 29.088 29.460 -0.175 0.000 1.145 71 W HN 0.079 nan 8.180 nan 0.000 0.502 72 N N -0.687 117.949 118.700 -0.107 0.000 2.104 72 N HA -0.210 4.527 4.740 -0.004 0.000 0.190 72 N C 1.342 176.487 175.510 -0.608 0.000 1.024 72 N CA 2.103 54.867 53.050 -0.477 0.000 0.853 72 N CB -1.098 36.699 38.487 -1.151 0.000 1.008 72 N HN 0.356 nan 8.380 nan 0.000 0.424 73 H N -0.224 118.576 119.070 -0.450 0.000 2.423 73 H HA 0.057 4.610 4.556 -0.004 0.000 0.297 73 H C 1.891 176.946 175.328 -0.456 0.000 1.075 73 H CA 1.569 57.293 56.048 -0.540 0.000 1.342 73 H CB -0.150 29.035 29.762 -0.962 0.000 1.395 73 H HN 0.152 nan 8.280 nan 0.000 0.530 74 T N 0.248 114.756 114.554 -0.077 0.000 2.746 74 T HA -0.170 4.178 4.350 -0.004 0.000 0.267 74 T C 1.671 176.314 174.700 -0.095 0.000 1.039 74 T CA 1.185 63.358 62.100 0.122 0.000 1.142 74 T CB -0.437 68.475 68.868 0.074 0.000 0.866 74 T HN 0.209 nan 8.240 nan 0.000 0.444 75 F N 0.758 120.437 119.950 -0.451 0.000 2.134 75 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 75 F C 2.134 177.836 175.800 -0.163 0.000 1.097 75 F CA 0.845 58.638 58.000 -0.346 0.000 1.264 75 F CB -0.501 38.172 39.000 -0.546 0.000 1.001 75 F HN 0.184 nan 8.300 nan 0.000 0.479 76 Y N -0.823 119.314 120.300 -0.273 0.000 2.181 76 Y HA -0.248 4.300 4.550 -0.004 0.000 0.288 76 Y C 1.948 177.662 175.900 -0.309 0.000 1.146 76 Y CA 1.730 59.635 58.100 -0.326 0.000 1.164 76 Y CB -1.072 37.137 38.460 -0.418 0.000 0.982 76 Y HN 0.147 nan 8.280 nan 0.000 0.515 77 W N 0.485 121.695 121.300 -0.151 0.000 2.374 77 W HA -0.187 4.471 4.660 -0.004 0.000 0.288 77 W C 2.132 178.483 176.519 -0.280 0.000 1.218 77 W CA 0.668 57.883 57.345 -0.217 0.000 1.245 77 W CB -0.365 29.000 29.460 -0.157 0.000 1.126 77 W HN 0.016 nan 8.180 nan 0.000 0.545 78 N N -0.159 118.345 118.700 -0.327 0.000 2.354 78 N HA -0.082 4.655 4.740 -0.004 0.000 0.179 78 N C 1.415 176.425 175.510 -0.833 0.000 1.021 78 N CA 1.120 53.682 53.050 -0.813 0.000 0.887 78 N CB -0.427 37.018 38.487 -1.736 0.000 0.974 78 N HN -0.037 nan 8.380 nan 0.000 0.437 79 S N 0.319 115.695 115.700 -0.540 0.000 2.603 79 S HA 0.148 4.615 4.470 -0.004 0.000 0.229 79 S C 0.767 175.201 174.600 -0.276 0.000 0.972 79 S CA 0.305 58.368 58.200 -0.229 0.000 0.935 79 S CB 0.135 63.288 63.200 -0.078 0.000 0.769 79 S HN 0.176 nan 8.310 nan 0.000 0.536 80 L N -0.236 120.816 121.223 -0.284 0.000 2.309 80 L HA 0.769 5.106 4.340 -0.004 0.000 0.261 80 L C -0.245 176.449 176.870 -0.294 0.000 1.021 80 L CA -0.645 53.993 54.840 -0.336 0.000 0.823 80 L CB 2.015 43.884 42.059 -0.317 0.000 1.366 80 L HN -0.057 nan 8.230 nan 0.000 0.423 81 S N -0.581 114.879 115.700 -0.400 0.000 2.556 81 S HA 0.401 4.868 4.470 -0.004 0.000 0.280 81 S C -2.527 171.868 174.600 -0.342 0.000 1.141 81 S CA -0.754 57.226 58.200 -0.366 0.000 0.883 81 S CB 1.886 64.983 63.200 -0.173 0.000 1.103 81 S HN 0.408 nan 8.310 nan 0.000 0.453 82 P HA 0.076 nan 4.420 nan 0.000 0.230 82 P C 0.130 177.368 177.300 -0.103 0.000 1.158 82 P CA 0.769 63.758 63.100 -0.185 0.000 0.769 82 P CB -0.118 31.504 31.700 -0.129 0.000 0.807 83 N N -0.588 118.053 118.700 -0.099 0.000 2.291 83 N HA 0.149 4.886 4.740 -0.004 0.000 0.244 83 N C 0.921 176.400 175.510 -0.052 0.000 1.216 83 N CA 0.091 53.109 53.050 -0.052 0.000 0.879 83 N CB 1.137 39.611 38.487 -0.023 0.000 1.167 83 N HN 0.114 nan 8.380 nan 0.000 0.515 84 G N -0.730 108.003 108.800 -0.112 0.000 2.782 84 G HA2 0.664 4.621 3.960 -0.004 0.000 0.201 84 G HA3 0.664 4.621 3.960 -0.004 0.000 0.201 84 G C 0.303 175.139 174.900 -0.107 0.000 1.374 84 G CA 0.016 45.038 45.100 -0.130 0.000 1.039 84 G HN 0.286 nan 8.290 nan 0.000 0.576 85 G N -2.595 106.105 108.800 -0.167 0.000 2.728 85 G HA2 0.495 4.452 3.960 -0.004 0.000 0.294 85 G HA3 0.495 4.452 3.960 -0.004 0.000 0.294 85 G C 0.854 175.868 174.900 0.190 0.000 1.342 85 G CA 0.446 45.513 45.100 -0.055 0.000 0.866 85 G HN 2.755 nan 8.290 nan 0.000 0.534 86 G N -0.871 108.042 108.800 0.189 0.000 2.645 86 G HA2 0.372 4.329 3.960 -0.004 0.000 0.246 86 G HA3 0.372 4.329 3.960 -0.004 0.000 0.246 86 G C 0.919 175.899 174.900 0.133 0.000 1.322 86 G CA 1.470 46.661 45.100 0.150 0.000 0.898 86 G HN 2.697 nan 8.290 nan 0.000 0.573 87 A N 1.619 124.353 122.820 -0.145 0.000 2.483 87 A HA 0.631 4.949 4.320 -0.004 0.000 0.238 87 A C -0.969 176.063 177.584 -0.919 0.000 1.070 87 A CA 0.282 51.974 52.037 -0.576 0.000 0.770 87 A CB -0.112 18.637 19.000 -0.418 0.000 1.008 87 A HN 0.845 nan 8.150 nan 0.000 0.497 88 P HA 0.348 nan 4.420 nan 0.000 0.274 88 P C -0.128 176.577 177.300 -0.992 0.000 1.237 88 P CA 0.065 61.876 63.100 -2.149 0.000 0.793 88 P CB 0.959 31.502 31.700 -1.929 0.000 0.977 89 T N -3.479 110.666 114.554 -0.682 0.000 2.864 89 T HA 0.670 5.017 4.350 -0.004 0.000 0.289 89 T C 0.486 175.034 174.700 -0.253 0.000 1.082 89 T CA -0.017 61.872 62.100 -0.352 0.000 1.009 89 T CB 1.097 69.839 68.868 -0.209 0.000 1.234 89 T HN 0.740 nan 8.240 nan 0.000 0.526 90 G N 0.719 109.417 108.800 -0.170 0.000 2.578 90 G HA2 0.039 3.996 3.960 -0.004 0.000 0.284 90 G HA3 0.039 3.996 3.960 -0.004 0.000 0.284 90 G C 1.223 176.027 174.900 -0.160 0.000 1.283 90 G CA 0.907 45.934 45.100 -0.121 0.000 0.944 90 G HN 1.844 nan 8.290 nan 0.000 0.558 91 A N -1.523 121.220 122.820 -0.129 0.000 1.927 91 A HA 0.030 4.347 4.320 -0.004 0.000 0.220 91 A C 2.826 180.116 177.584 -0.489 0.000 1.185 91 A CA 3.642 55.554 52.037 -0.208 0.000 0.639 91 A CB -0.778 18.196 19.000 -0.045 0.000 0.820 91 A HN 1.532 nan 8.150 nan 0.000 0.451 92 V N -0.337 119.266 119.914 -0.517 0.000 2.295 92 V HA -0.264 3.853 4.120 -0.004 0.000 0.246 92 V C 3.074 178.921 176.094 -0.411 0.000 1.049 92 V CA 1.993 63.956 62.300 -0.561 0.000 1.024 92 V CB -1.245 30.423 31.823 -0.258 0.000 0.648 92 V HN 0.668 nan 8.190 nan 0.000 0.447 93 A N -0.099 122.479 122.820 -0.403 0.000 1.892 93 A HA -0.314 4.003 4.320 -0.004 0.000 0.218 93 A C 2.016 179.466 177.584 -0.224 0.000 1.188 93 A CA 2.343 54.151 52.037 -0.382 0.000 0.631 93 A CB -0.695 18.069 19.000 -0.393 0.000 0.822 93 A HN 0.583 nan 8.150 nan 0.000 0.447 94 D N -0.327 119.955 120.400 -0.197 0.000 2.149 94 D HA 0.013 4.650 4.640 -0.004 0.000 0.201 94 D C 2.236 178.491 176.300 -0.075 0.000 0.972 94 D CA 1.369 55.302 54.000 -0.111 0.000 0.835 94 D CB -0.396 40.353 40.800 -0.086 0.000 0.966 94 D HN 0.448 nan 8.370 nan 0.000 0.476 95 A N 0.841 123.580 122.820 -0.134 0.000 1.930 95 A HA -0.108 4.209 4.320 -0.004 0.000 0.217 95 A C 2.344 179.949 177.584 0.035 0.000 1.175 95 A CA 0.664 52.675 52.037 -0.044 0.000 0.627 95 A CB -0.612 18.328 19.000 -0.100 0.000 0.815 95 A HN 0.151 nan 8.150 nan 0.000 0.443 96 I N 0.074 120.654 120.570 0.016 0.000 2.179 96 I HA -0.282 3.886 4.170 -0.004 0.000 0.242 96 I C 2.157 178.429 176.117 0.259 0.000 1.088 96 I CA 1.287 62.705 61.300 0.196 0.000 1.357 96 I CB -0.394 37.556 38.000 -0.084 0.000 1.051 96 I HN 0.297 nan 8.210 nan 0.000 0.409 97 N N 1.058 119.825 118.700 0.112 0.000 2.104 97 N HA -0.164 4.573 4.740 -0.004 0.000 0.190 97 N C 1.845 177.407 175.510 0.087 0.000 1.024 97 N CA 1.644 54.758 53.050 0.107 0.000 0.853 97 N CB -0.455 38.056 38.487 0.041 0.000 1.008 97 N HN 0.380 nan 8.380 nan 0.000 0.424 98 A N 0.807 123.656 122.820 0.049 0.000 1.902 98 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 98 A C 2.237 179.806 177.584 -0.025 0.000 1.181 98 A CA 1.964 54.009 52.037 0.015 0.000 0.623 98 A CB -0.358 18.648 19.000 0.011 0.000 0.818 98 A HN 0.297 nan 8.150 nan 0.000 0.443 99 K N -1.599 118.762 120.400 -0.065 0.000 2.067 99 K HA -0.043 4.275 4.320 -0.004 0.000 0.203 99 K C 1.567 177.984 176.600 -0.306 0.000 1.048 99 K CA 1.309 57.406 56.287 -0.316 0.000 0.954 99 K CB -0.286 31.776 32.500 -0.730 0.000 0.737 99 K HN 0.621 nan 8.250 nan 0.000 0.444 100 W N -0.193 121.157 121.300 0.084 0.000 3.114 100 W HA 0.307 4.964 4.660 -0.005 0.000 0.279 100 W C 0.944 177.502 176.519 0.064 0.000 1.277 100 W CA 0.654 58.058 57.345 0.098 0.000 1.630 100 W CB 0.501 30.065 29.460 0.173 0.000 1.087 100 W HN 0.532 nan 8.180 nan 0.000 0.637 101 G N 0.788 109.718 108.800 0.216 0.000 2.383 101 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.229 101 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.229 101 G C 0.268 175.250 174.900 0.136 0.000 1.089 101 G CA 0.575 45.757 45.100 0.137 0.000 0.640 101 G HN 0.331 nan 8.290 nan 0.000 0.510 102 S N -1.292 114.520 115.700 0.186 0.000 2.565 102 S HA 0.632 5.099 4.470 -0.004 0.000 0.269 102 S C 0.245 174.954 174.600 0.182 0.000 1.153 102 S CA 0.288 58.576 58.200 0.147 0.000 0.835 102 S CB 1.343 64.594 63.200 0.085 0.000 1.122 102 S HN 1.246 nan 8.310 nan 0.000 0.462 103 F N 1.854 121.825 119.950 0.034 0.000 2.134 103 F HA -0.011 4.514 4.527 -0.004 0.000 0.299 103 F C 1.570 177.377 175.800 0.013 0.000 1.097 103 F CA 2.030 60.051 58.000 0.034 0.000 1.264 103 F CB -0.644 38.327 39.000 -0.049 0.000 1.001 103 F HN 0.694 nan 8.300 nan 0.000 0.479 104 D N 0.428 120.658 120.400 -0.284 0.000 2.117 104 D HA -0.143 4.494 4.640 -0.004 0.000 0.197 104 D C 2.411 178.509 176.300 -0.337 0.000 0.987 104 D CA 1.543 55.302 54.000 -0.402 0.000 0.829 104 D CB -0.681 40.003 40.800 -0.193 0.000 0.961 104 D HN 0.374 nan 8.370 nan 0.000 0.460 105 A N 0.293 123.026 122.820 -0.146 0.000 1.902 105 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 105 A C 2.091 179.549 177.584 -0.210 0.000 1.181 105 A CA 1.087 53.080 52.037 -0.072 0.000 0.623 105 A CB -0.952 18.118 19.000 0.117 0.000 0.818 105 A HN 0.297 nan 8.150 nan 0.000 0.443 106 F N 0.816 120.502 119.950 -0.440 0.000 2.134 106 F HA -0.124 4.400 4.527 -0.005 0.000 0.299 106 F C 2.082 177.469 175.800 -0.689 0.000 1.097 106 F CA 2.191 59.644 58.000 -0.912 0.000 1.264 106 F CB -0.296 38.233 39.000 -0.786 0.000 1.001 106 F HN 0.209 nan 8.300 nan 0.000 0.479 107 K N 0.391 120.138 120.400 -1.089 0.000 2.026 107 K HA -0.248 4.069 4.320 -0.004 0.000 0.208 107 K C 2.300 178.476 176.600 -0.708 0.000 1.048 107 K CA 1.808 57.362 56.287 -1.220 0.000 0.929 107 K CB -0.455 31.142 32.500 -1.506 0.000 0.713 107 K HN 0.489 nan 8.250 nan 0.000 0.439 108 E N -0.154 119.731 120.200 -0.526 0.000 2.077 108 E HA -0.207 4.140 4.350 -0.004 0.000 0.193 108 E C 1.812 178.259 176.600 -0.255 0.000 0.989 108 E CA 1.056 57.268 56.400 -0.313 0.000 0.800 108 E CB -0.134 29.434 29.700 -0.220 0.000 0.746 108 E HN 0.442 nan 8.360 nan 0.000 0.452 109 A N 1.475 124.116 122.820 -0.299 0.000 1.908 109 A HA -0.189 4.128 4.320 -0.004 0.000 0.218 109 A C 2.138 179.606 177.584 -0.194 0.000 1.181 109 A CA 1.399 53.326 52.037 -0.185 0.000 0.627 109 A CB -0.662 18.262 19.000 -0.127 0.000 0.818 109 A HN 0.407 nan 8.150 nan 0.000 0.445 110 L N 0.280 121.280 121.223 -0.371 0.000 2.056 110 L HA -0.100 4.238 4.340 -0.004 0.000 0.207 110 L C 1.696 178.503 176.870 -0.106 0.000 1.078 110 L CA 2.141 56.841 54.840 -0.233 0.000 0.749 110 L CB -1.698 40.148 42.059 -0.356 0.000 0.901 110 L HN 0.310 nan 8.230 nan 0.000 0.433 111 N N 0.668 119.325 118.700 -0.072 0.000 2.069 111 N HA -0.238 4.499 4.740 -0.004 0.000 0.191 111 N C 1.652 177.128 175.510 -0.056 0.000 1.031 111 N CA 1.794 54.827 53.050 -0.029 0.000 0.852 111 N CB -0.408 38.068 38.487 -0.018 0.000 1.018 111 N HN 0.562 nan 8.380 nan 0.000 0.423 112 D N 0.398 120.762 120.400 -0.061 0.000 2.149 112 D HA -0.121 4.516 4.640 -0.004 0.000 0.198 112 D C 1.644 177.936 176.300 -0.013 0.000 0.990 112 D CA 1.121 55.100 54.000 -0.034 0.000 0.839 112 D CB 0.258 41.042 40.800 -0.027 0.000 0.948 112 D HN 0.014 nan 8.370 nan 0.000 0.460 113 K N 0.281 120.675 120.400 -0.010 0.000 2.025 113 K HA -0.025 4.292 4.320 -0.004 0.000 0.207 113 K C 2.168 178.770 176.600 0.004 0.000 1.049 113 K CA 1.067 57.367 56.287 0.022 0.000 0.933 113 K CB -0.597 31.934 32.500 0.052 0.000 0.714 113 K HN 0.236 nan 8.250 nan 0.000 0.438 114 A N 1.585 124.380 122.820 -0.042 0.000 1.855 114 A HA -0.135 4.182 4.320 -0.004 0.000 0.215 114 A C 2.393 179.944 177.584 -0.055 0.000 1.191 114 A CA 2.141 54.132 52.037 -0.076 0.000 0.613 114 A CB -0.965 17.936 19.000 -0.166 0.000 0.829 114 A HN 0.166 nan 8.150 nan 0.000 0.442 115 V N -1.771 118.111 119.914 -0.053 0.000 2.720 115 V HA -0.160 3.958 4.120 -0.004 0.000 0.256 115 V C 1.266 177.361 176.094 0.003 0.000 1.082 115 V CA 2.298 64.574 62.300 -0.040 0.000 1.101 115 V CB -0.891 30.908 31.823 -0.041 0.000 0.693 115 V HN 0.530 nan 8.190 nan 0.000 0.479 116 N N 0.868 119.579 118.700 0.018 0.000 2.280 116 N HA 0.075 4.813 4.740 -0.004 0.000 0.192 116 N C 0.324 175.886 175.510 0.086 0.000 1.109 116 N CA 0.086 53.167 53.050 0.052 0.000 0.855 116 N CB -0.219 38.289 38.487 0.034 0.000 0.974 116 N HN 0.466 nan 8.380 nan 0.000 0.482 117 N N 1.337 120.076 118.700 0.066 0.000 2.402 117 N HA -0.013 4.724 4.740 -0.004 0.000 0.259 117 N C -0.940 174.632 175.510 0.104 0.000 1.167 117 N CA -0.113 52.985 53.050 0.080 0.000 0.949 117 N CB -0.340 38.170 38.487 0.038 0.000 1.212 117 N HN -0.003 nan 8.380 nan 0.000 0.493 118 F N 3.255 123.184 119.950 -0.035 0.000 2.484 118 F HA 0.404 4.928 4.527 -0.005 0.000 0.360 118 F C 1.396 177.140 175.800 -0.094 0.000 1.101 118 F CA 1.181 59.148 58.000 -0.054 0.000 1.251 118 F CB 0.212 39.190 39.000 -0.038 0.000 1.132 118 F HN 0.697 nan 8.300 nan 0.000 0.570 119 G N 3.236 111.681 108.800 -0.591 0.000 2.645 119 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.239 119 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.239 119 G C -0.675 173.932 174.900 -0.489 0.000 1.331 119 G CA -0.485 44.279 45.100 -0.561 0.000 0.890 119 G HN 0.875 nan 8.290 nan 0.000 0.572 120 S N 0.501 115.798 115.700 -0.671 0.000 2.531 120 S HA 0.651 5.118 4.470 -0.004 0.000 0.279 120 S C 0.557 174.763 174.600 -0.657 0.000 1.305 120 S CA 0.732 58.256 58.200 -1.127 0.000 1.058 120 S CB 0.985 62.882 63.200 -2.171 0.000 0.899 120 S HN 2.020 nan 8.310 nan 0.000 0.493 121 S N 1.222 116.634 115.700 -0.480 0.000 2.656 121 S HA 0.683 5.150 4.470 -0.004 0.000 0.265 121 S C -2.318 172.177 174.600 -0.174 0.000 1.132 121 S CA -1.211 56.957 58.200 -0.053 0.000 0.819 121 S CB 0.513 63.709 63.200 -0.007 0.000 1.119 121 S HN 0.644 nan 8.310 nan 0.000 0.476 122 W N 0.060 121.404 121.300 0.074 0.000 3.022 122 W HA 0.682 5.340 4.660 -0.005 0.000 0.335 122 W C -0.776 175.645 176.519 -0.162 0.000 1.133 122 W CA -0.369 56.885 57.345 -0.152 0.000 1.219 122 W CB 2.313 31.640 29.460 -0.222 0.000 1.409 122 W HN 0.680 nan 8.180 nan 0.000 0.507 123 T N 2.015 116.484 114.554 -0.141 0.000 2.792 123 T HA 0.419 4.766 4.350 -0.004 0.000 0.280 123 T C -1.370 173.253 174.700 -0.128 0.000 0.990 123 T CA -0.389 61.689 62.100 -0.036 0.000 0.960 123 T CB 0.451 69.269 68.868 -0.083 0.000 0.939 123 T HN 0.211 nan 8.240 nan 0.000 0.439 124 W N 2.931 124.341 121.300 0.183 0.000 2.606 124 W HA 0.657 5.316 4.660 -0.003 0.000 0.332 124 W C -0.582 176.103 176.519 0.278 0.000 1.052 124 W CA -1.085 56.401 57.345 0.234 0.000 1.223 124 W CB 0.842 30.431 29.460 0.215 0.000 1.383 124 W HN 0.339 nan 8.180 nan 0.000 0.524 125 L N 5.430 126.993 121.223 0.566 0.000 2.257 125 L HA 0.701 5.038 4.340 -0.004 0.000 0.290 125 L C -0.385 176.804 176.870 0.532 0.000 1.044 125 L CA -0.848 54.329 54.840 0.561 0.000 0.810 125 L CB 0.118 42.511 42.059 0.556 0.000 1.193 125 L HN 0.308 nan 8.230 nan 0.000 0.425 126 V N 2.277 122.463 119.914 0.453 0.000 2.864 126 V HA 0.637 4.754 4.120 -0.004 0.000 0.314 126 V C -0.573 175.698 176.094 0.295 0.000 1.073 126 V CA -1.042 61.458 62.300 0.333 0.000 0.956 126 V CB 1.722 33.674 31.823 0.214 0.000 1.023 126 V HN 0.802 nan 8.190 nan 0.000 0.435 127 K N 2.750 123.284 120.400 0.223 0.000 2.316 127 K HA 0.527 4.844 4.320 -0.004 0.000 0.267 127 K C -0.980 175.660 176.600 0.067 0.000 1.025 127 K CA -0.733 55.656 56.287 0.171 0.000 0.896 127 K CB 1.289 33.852 32.500 0.104 0.000 1.124 127 K HN 0.678 nan 8.250 nan 0.000 0.451 128 L N 3.184 124.445 121.223 0.063 0.000 2.474 128 L HA 0.106 4.444 4.340 -0.004 0.000 0.259 128 L C 1.571 178.431 176.870 -0.015 0.000 1.232 128 L CA 0.835 55.687 54.840 0.020 0.000 0.821 128 L CB 0.493 42.566 42.059 0.024 0.000 1.108 128 L HN 0.891 nan 8.230 nan 0.000 0.495 129 A N 0.968 123.774 122.820 -0.024 0.000 1.908 129 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 129 A C 1.364 178.927 177.584 -0.035 0.000 1.181 129 A CA 1.607 53.623 52.037 -0.035 0.000 0.627 129 A CB -0.921 18.060 19.000 -0.032 0.000 0.818 129 A HN 0.891 nan 8.150 nan 0.000 0.445 130 D N -1.785 118.600 120.400 -0.025 0.000 2.358 130 D HA 0.265 4.903 4.640 -0.004 0.000 0.241 130 D C 1.159 177.446 176.300 -0.023 0.000 1.094 130 D CA 1.039 55.025 54.000 -0.023 0.000 0.907 130 D CB -0.753 40.036 40.800 -0.019 0.000 0.893 130 D HN 0.808 nan 8.370 nan 0.000 0.528 131 G N -0.199 108.580 108.800 -0.034 0.000 2.253 131 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.251 131 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.251 131 G C 0.503 175.417 174.900 0.024 0.000 0.998 131 G CA 0.537 45.610 45.100 -0.045 0.000 0.621 131 G HN 0.921 nan 8.290 nan 0.000 0.524 132 S N 0.364 116.085 115.700 0.034 0.000 2.632 132 S HA 0.757 5.225 4.470 -0.004 0.000 0.267 132 S C 0.502 175.163 174.600 0.102 0.000 1.276 132 S CA -0.744 57.490 58.200 0.057 0.000 0.998 132 S CB 1.563 64.753 63.200 -0.018 0.000 0.953 132 S HN 0.636 nan 8.310 nan 0.000 0.547 133 L N 1.349 122.635 121.223 0.104 0.000 2.421 133 L HA 0.632 4.969 4.340 -0.004 0.000 0.263 133 L C -0.027 176.909 176.870 0.109 0.000 1.122 133 L CA -0.417 54.543 54.840 0.201 0.000 0.804 133 L CB 1.073 43.346 42.059 0.356 0.000 1.150 133 L HN 0.775 nan 8.230 nan 0.000 0.457 134 D N 0.427 121.058 120.400 0.385 0.000 2.671 134 D HA 0.499 5.137 4.640 -0.004 0.000 0.273 134 D C -1.381 175.294 176.300 0.625 0.000 1.264 134 D CA -0.351 53.909 54.000 0.434 0.000 0.788 134 D CB 1.952 42.884 40.800 0.220 0.000 1.324 134 D HN 0.211 nan 8.370 nan 0.000 0.424 135 I N 1.313 122.240 120.570 0.596 0.000 2.406 135 I HA 0.500 4.668 4.170 -0.004 0.000 0.290 135 I C -0.267 176.061 176.117 0.351 0.000 0.999 135 I CA -0.975 60.616 61.300 0.485 0.000 1.124 135 I CB 1.745 39.996 38.000 0.419 0.000 1.289 135 I HN 0.199 nan 8.210 nan 0.000 0.441 136 V N 2.400 122.524 119.914 0.349 0.000 2.876 136 V HA 0.670 4.788 4.120 -0.004 0.000 0.312 136 V C -0.866 175.454 176.094 0.376 0.000 1.085 136 V CA -0.659 61.813 62.300 0.288 0.000 0.945 136 V CB 2.053 33.998 31.823 0.203 0.000 1.017 136 V HN 0.604 nan 8.190 nan 0.000 0.428 137 N N 2.063 120.944 118.700 0.301 0.000 2.399 137 N HA 0.773 5.510 4.740 -0.004 0.000 0.295 137 N C -0.231 175.485 175.510 0.344 0.000 1.048 137 N CA -0.143 53.106 53.050 0.332 0.000 0.886 137 N CB 2.041 40.652 38.487 0.207 0.000 1.185 137 N HN 1.133 nan 8.380 nan 0.000 0.487 138 T N -2.249 112.590 114.554 0.476 0.000 2.908 138 T HA 0.660 5.008 4.350 -0.004 0.000 0.290 138 T C -0.211 174.731 174.700 0.403 0.000 1.034 138 T CA -0.725 61.619 62.100 0.408 0.000 1.010 138 T CB 1.299 70.451 68.868 0.472 0.000 1.068 138 T HN 0.132 nan 8.240 nan 0.000 0.481 139 S N 2.106 117.991 115.700 0.308 0.000 2.509 139 S HA 0.597 5.064 4.470 -0.004 0.000 0.297 139 S C 0.435 175.231 174.600 0.327 0.000 1.118 139 S CA -0.537 57.810 58.200 0.245 0.000 1.074 139 S CB 0.961 64.249 63.200 0.146 0.000 1.038 139 S HN 0.923 nan 8.310 nan 0.000 0.498 140 N N 1.904 120.780 118.700 0.292 0.000 1.911 140 N HA -0.307 4.430 4.740 -0.004 0.000 0.160 140 N C 0.805 176.788 175.510 0.788 0.000 0.585 140 N CA 2.129 55.460 53.050 0.468 0.000 1.293 140 N CB -1.403 37.265 38.487 0.303 0.000 1.355 140 N HN 0.755 nan 8.380 nan 0.000 0.425 141 A N 0.287 123.425 122.820 0.531 0.000 2.390 141 A HA 0.689 5.007 4.320 -0.004 0.000 0.232 141 A C 0.769 178.506 177.584 0.255 0.000 1.233 141 A CA 0.981 53.222 52.037 0.340 0.000 0.907 141 A CB -0.198 18.858 19.000 0.093 0.000 0.967 141 A HN 0.905 nan 8.150 nan 0.000 0.512 142 A N -0.078 122.976 122.820 0.390 0.000 2.555 142 A HA 0.466 4.784 4.320 -0.004 0.000 0.233 142 A C 0.465 178.130 177.584 0.134 0.000 1.060 142 A CA 1.232 53.461 52.037 0.319 0.000 0.759 142 A CB -0.095 19.041 19.000 0.226 0.000 0.995 142 A HN 0.735 nan 8.150 nan 0.000 0.506 143 T N 1.756 116.275 114.554 -0.058 0.000 2.982 143 T HA 0.563 4.910 4.350 -0.004 0.000 0.321 143 T C -2.322 171.988 174.700 -0.650 0.000 1.229 143 T CA -0.933 60.873 62.100 -0.489 0.000 1.044 143 T CB 1.809 70.394 68.868 -0.473 0.000 1.184 143 T HN 0.366 nan 8.240 nan 0.000 0.477 144 P HA -0.039 nan 4.420 nan 0.000 0.223 144 P C 1.638 178.602 177.300 -0.560 0.000 1.144 144 P CA 0.327 63.033 63.100 -0.656 0.000 0.783 144 P CB 0.061 31.362 31.700 -0.665 0.000 0.771 145 L N 1.278 122.055 121.223 -0.744 0.000 2.129 145 L HA -0.142 4.195 4.340 -0.004 0.000 0.212 145 L C 2.108 178.695 176.870 -0.472 0.000 1.087 145 L CA 2.638 57.036 54.840 -0.735 0.000 0.757 145 L CB -1.680 39.624 42.059 -1.259 0.000 0.896 145 L HN 0.090 nan 8.230 nan 0.000 0.434 146 T N -4.672 109.659 114.554 -0.372 0.000 3.081 146 T HA 0.011 4.358 4.350 -0.004 0.000 0.255 146 T C 0.706 175.288 174.700 -0.197 0.000 1.113 146 T CA -0.129 61.827 62.100 -0.239 0.000 1.082 146 T CB -0.543 68.225 68.868 -0.166 0.000 0.939 146 T HN 0.252 nan 8.240 nan 0.000 0.506 147 D N 3.437 123.708 120.400 -0.215 0.000 2.336 147 D HA 0.141 4.778 4.640 -0.004 0.000 0.249 147 D C -0.409 175.808 176.300 -0.137 0.000 1.213 147 D CA -0.033 53.872 54.000 -0.158 0.000 0.870 147 D CB 0.937 41.644 40.800 -0.155 0.000 1.076 147 D HN 0.414 nan 8.370 nan 0.000 0.483 148 D N 0.888 121.223 120.400 -0.107 0.000 2.487 148 D HA 0.095 4.732 4.640 -0.004 0.000 0.243 148 D C 1.333 177.587 176.300 -0.076 0.000 1.154 148 D CA 0.737 54.684 54.000 -0.088 0.000 0.876 148 D CB 0.423 41.181 40.800 -0.070 0.000 1.161 148 D HN 0.611 nan 8.370 nan 0.000 0.478 149 G N 2.248 111.004 108.800 -0.073 0.000 2.155 149 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.257 149 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.257 149 G C 0.125 174.989 174.900 -0.061 0.000 0.983 149 G CA 0.351 45.415 45.100 -0.061 0.000 0.676 149 G HN 0.617 nan 8.290 nan 0.000 0.528 150 V N 1.243 121.111 119.914 -0.077 0.000 2.384 150 V HA 0.592 4.709 4.120 -0.004 0.000 0.287 150 V C 0.358 176.405 176.094 -0.078 0.000 1.020 150 V CA -0.088 62.172 62.300 -0.067 0.000 0.850 150 V CB 1.859 33.632 31.823 -0.084 0.000 0.987 150 V HN 0.273 nan 8.190 nan 0.000 0.436 151 T N 8.186 122.721 114.554 -0.031 0.000 2.753 151 T HA 0.363 4.710 4.350 -0.004 0.000 0.297 151 T C -2.634 172.105 174.700 0.066 0.000 0.981 151 T CA -1.298 60.798 62.100 -0.005 0.000 0.956 151 T CB 1.362 70.234 68.868 0.007 0.000 0.936 151 T HN 0.374 nan 8.240 nan 0.000 0.463 152 P HA 0.184 nan 4.420 nan 0.000 0.267 152 P C 0.259 177.837 177.300 0.463 0.000 1.205 152 P CA -0.244 62.941 63.100 0.142 0.000 0.765 152 P CB 0.556 32.117 31.700 -0.233 0.000 0.828 153 I N 2.070 122.999 120.570 0.598 0.000 3.443 153 I HA 0.247 4.415 4.170 -0.004 0.000 0.277 153 I C 0.407 176.817 176.117 0.488 0.000 1.169 153 I CA 0.755 62.355 61.300 0.500 0.000 1.419 153 I CB -0.414 37.836 38.000 0.416 0.000 1.331 153 I HN 0.230 nan 8.210 nan 0.000 0.458 154 L N -0.857 120.757 121.223 0.652 0.000 2.582 154 L HA 0.559 4.897 4.340 -0.004 0.000 0.257 154 L C -0.492 176.704 176.870 0.542 0.000 0.974 154 L CA -0.035 55.091 54.840 0.476 0.000 0.851 154 L CB 1.924 44.178 42.059 0.325 0.000 1.424 154 L HN -0.054 nan 8.230 nan 0.000 0.412 155 T N 0.969 115.713 114.554 0.317 0.000 2.883 155 T HA 0.784 5.132 4.350 -0.004 0.000 0.301 155 T C -1.915 172.755 174.700 -0.050 0.000 1.158 155 T CA -0.414 61.646 62.100 -0.067 0.000 1.007 155 T CB 1.678 70.179 68.868 -0.612 0.000 1.186 155 T HN 0.552 nan 8.240 nan 0.000 0.499 156 V N 2.919 122.653 119.914 -0.299 0.000 2.577 156 V HA 0.574 4.691 4.120 -0.004 0.000 0.303 156 V C -1.145 174.701 176.094 -0.412 0.000 1.042 156 V CA -0.755 61.335 62.300 -0.351 0.000 0.872 156 V CB 1.835 33.039 31.823 -1.032 0.000 0.998 156 V HN 0.979 nan 8.190 nan 0.000 0.423 157 D N 4.624 124.594 120.400 -0.717 0.000 2.308 157 D HA 0.333 4.970 4.640 -0.004 0.000 0.251 157 D C 0.397 176.369 176.300 -0.546 0.000 1.127 157 D CA 0.160 53.424 54.000 -1.227 0.000 0.876 157 D CB 1.565 41.301 40.800 -1.773 0.000 1.176 157 D HN 0.595 nan 8.370 nan 0.000 0.446 158 L N 2.841 123.750 121.223 -0.524 0.000 2.959 158 L HA 0.303 4.641 4.340 -0.004 0.000 0.259 158 L C 0.057 176.790 176.870 -0.228 0.000 1.185 158 L CA -0.707 54.028 54.840 -0.174 0.000 0.998 158 L CB 0.171 42.160 42.059 -0.117 0.000 1.337 158 L HN 0.322 nan 8.230 nan 0.000 0.555 159 W N 1.467 122.319 121.300 -0.748 0.000 2.170 159 W HA 0.029 4.686 4.660 -0.005 0.000 0.342 159 W C 1.622 177.584 176.519 -0.929 0.000 1.294 159 W CA 0.102 56.964 57.345 -0.805 0.000 1.246 159 W CB 0.464 29.250 29.460 -1.125 0.000 1.156 159 W HN 0.072 nan 8.180 nan 0.000 0.572 160 E N 0.507 120.311 120.200 -0.659 0.000 2.204 160 E HA -0.269 4.078 4.350 -0.004 0.000 0.195 160 E C 1.920 178.004 176.600 -0.860 0.000 0.990 160 E CA 1.493 57.337 56.400 -0.927 0.000 0.821 160 E CB -0.233 29.087 29.700 -0.634 0.000 0.750 160 E HN 0.637 nan 8.360 nan 0.000 0.477 161 H N -0.665 118.094 119.070 -0.519 0.000 2.521 161 H HA 0.149 4.702 4.556 -0.004 0.000 0.286 161 H C 1.880 176.842 175.328 -0.609 0.000 1.034 161 H CA 0.752 56.488 56.048 -0.520 0.000 1.278 161 H CB -0.033 29.309 29.762 -0.699 0.000 1.386 161 H HN 0.104 nan 8.280 nan 0.000 0.567 162 A N 1.276 123.691 122.820 -0.675 0.000 2.015 162 A HA -0.132 4.185 4.320 -0.004 0.000 0.219 162 A C 1.533 178.982 177.584 -0.226 0.000 1.163 162 A CA 1.289 53.106 52.037 -0.367 0.000 0.646 162 A CB -0.626 18.179 19.000 -0.325 0.000 0.806 162 A HN 0.758 nan 8.150 nan 0.000 0.448 163 Y N -7.397 112.704 120.300 -0.331 0.000 2.590 163 Y HA 0.381 4.929 4.550 -0.005 0.000 0.263 163 Y C 1.424 177.319 175.900 -0.007 0.000 1.069 163 Y CA -0.759 57.217 58.100 -0.208 0.000 1.242 163 Y CB -0.369 37.734 38.460 -0.594 0.000 1.357 163 Y HN 0.011 nan 8.280 nan 0.000 0.556 164 Y N 1.803 121.903 120.300 -0.332 0.000 2.165 164 Y HA -0.195 4.352 4.550 -0.004 0.000 0.286 164 Y C 2.101 177.962 175.900 -0.064 0.000 1.155 164 Y CA 2.206 60.214 58.100 -0.154 0.000 1.164 164 Y CB -0.233 38.074 38.460 -0.254 0.000 0.978 164 Y HN 0.215 nan 8.280 nan 0.000 0.513 165 I N -0.383 120.186 120.570 -0.002 0.000 2.226 165 I HA -0.314 3.854 4.170 -0.004 0.000 0.245 165 I C 1.561 177.600 176.117 -0.130 0.000 1.100 165 I CA 1.720 62.984 61.300 -0.060 0.000 1.374 165 I CB -0.312 37.666 38.000 -0.037 0.000 1.057 165 I HN 0.186 nan 8.210 nan 0.000 0.413 166 D N -0.686 119.612 120.400 -0.171 0.000 2.301 166 D HA -0.046 4.591 4.640 -0.004 0.000 0.206 166 D C 1.016 176.920 176.300 -0.660 0.000 0.979 166 D CA 1.205 54.934 54.000 -0.451 0.000 0.874 166 D CB 0.254 40.670 40.800 -0.640 0.000 0.968 166 D HN 0.397 nan 8.370 nan 0.000 0.510 167 Y N -0.159 120.151 120.300 0.016 0.000 2.672 167 Y HA 0.234 4.781 4.550 -0.004 0.000 0.252 167 Y C 1.028 176.857 175.900 -0.118 0.000 1.132 167 Y CA -0.612 57.487 58.100 -0.002 0.000 1.228 167 Y CB 0.595 39.102 38.460 0.079 0.000 1.310 167 Y HN -0.315 nan 8.280 nan 0.000 0.549 168 R N 1.007 121.345 120.500 -0.271 0.000 3.793 168 R HA -0.311 4.026 4.340 -0.004 0.000 0.464 168 R C 1.032 177.082 176.300 -0.416 0.000 0.241 168 R CA 1.812 57.398 56.100 -0.857 0.000 1.464 168 R CB -1.651 28.347 30.300 -0.502 0.000 0.954 168 R HN 0.552 nan 8.270 nan 0.000 0.583 169 N N 1.953 120.582 118.700 -0.117 0.000 2.398 169 N HA -0.007 4.730 4.740 -0.004 0.000 0.188 169 N C 0.695 176.264 175.510 0.097 0.000 1.122 169 N CA 0.789 53.942 53.050 0.173 0.000 0.866 169 N CB 0.218 38.795 38.487 0.151 0.000 0.970 169 N HN 0.305 nan 8.380 nan 0.000 0.462 170 V N 0.721 120.657 119.914 0.038 0.000 2.288 170 V HA 0.306 4.424 4.120 -0.004 0.000 0.266 170 V C 1.196 177.191 176.094 -0.165 0.000 1.048 170 V CA -0.723 61.559 62.300 -0.030 0.000 0.842 170 V CB 0.493 32.317 31.823 0.003 0.000 1.064 170 V HN -0.001 nan 8.190 nan 0.000 0.472 171 R N 4.298 124.640 120.500 -0.264 0.000 2.105 171 R HA -0.033 4.304 4.340 -0.004 0.000 0.239 171 R C -0.677 175.472 176.300 -0.252 0.000 1.135 171 R CA 2.093 57.949 56.100 -0.407 0.000 0.967 171 R CB -1.143 28.966 30.300 -0.318 0.000 0.861 171 R HN 0.642 nan 8.270 nan 0.000 0.442 172 P HA -0.122 nan 4.420 nan 0.000 0.218 172 P C 0.354 177.554 177.300 -0.167 0.000 1.148 172 P CA 1.276 64.299 63.100 -0.129 0.000 0.822 172 P CB 0.022 31.677 31.700 -0.075 0.000 0.784 173 D N -1.958 118.314 120.400 -0.215 0.000 2.144 173 D HA -0.174 4.463 4.640 -0.004 0.000 0.200 173 D C 1.814 177.670 176.300 -0.739 0.000 0.978 173 D CA 1.010 54.822 54.000 -0.314 0.000 0.833 173 D CB -0.993 39.711 40.800 -0.159 0.000 0.961 173 D HN 0.173 nan 8.370 nan 0.000 0.470 174 Y N 1.377 121.058 120.300 -1.032 0.000 2.181 174 Y HA -0.111 4.437 4.550 -0.005 0.000 0.288 174 Y C 1.996 177.649 175.900 -0.411 0.000 1.146 174 Y CA 1.138 58.659 58.100 -0.965 0.000 1.164 174 Y CB -0.550 37.553 38.460 -0.595 0.000 0.982 174 Y HN -0.074 nan 8.280 nan 0.000 0.515 175 L N -0.019 120.950 121.223 -0.423 0.000 2.141 175 L HA -0.207 4.130 4.340 -0.004 0.000 0.209 175 L C 2.478 179.291 176.870 -0.096 0.000 1.094 175 L CA 1.453 56.075 54.840 -0.363 0.000 0.763 175 L CB -0.436 41.517 42.059 -0.178 0.000 0.908 175 L HN 0.120 nan 8.230 nan 0.000 0.437 176 K N -0.204 120.163 120.400 -0.055 0.000 2.057 176 K HA -0.133 4.185 4.320 -0.004 0.000 0.207 176 K C 2.103 178.711 176.600 0.013 0.000 1.049 176 K CA 1.321 57.646 56.287 0.063 0.000 0.931 176 K CB -0.419 32.093 32.500 0.020 0.000 0.714 176 K HN 0.398 nan 8.250 nan 0.000 0.440 177 G N 0.651 109.414 108.800 -0.063 0.000 2.408 177 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.217 177 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.217 177 G C 1.329 176.128 174.900 -0.168 0.000 1.150 177 G CA 0.381 45.481 45.100 0.001 0.000 0.776 177 G HN 0.279 nan 8.290 nan 0.000 0.542 178 F N 0.460 120.145 119.950 -0.442 0.000 2.095 178 F HA -0.073 4.452 4.527 -0.004 0.000 0.298 178 F C 2.280 177.775 175.800 -0.508 0.000 1.104 178 F CA 1.430 59.086 58.000 -0.574 0.000 1.232 178 F CB -0.323 38.150 39.000 -0.878 0.000 0.987 178 F HN 0.221 nan 8.300 nan 0.000 0.475 179 W N 0.126 121.284 121.300 -0.237 0.000 2.468 179 W HA -0.101 4.556 4.660 -0.005 0.000 0.262 179 W C 2.436 178.772 176.519 -0.304 0.000 1.241 179 W CA 0.862 58.057 57.345 -0.250 0.000 1.232 179 W CB -0.454 29.004 29.460 -0.003 0.000 1.124 179 W HN -0.072 nan 8.180 nan 0.000 0.597 180 S N -0.179 115.387 115.700 -0.223 0.000 2.528 180 S HA 0.121 4.588 4.470 -0.004 0.000 0.219 180 S C 1.407 175.747 174.600 -0.434 0.000 0.985 180 S CA 0.459 58.438 58.200 -0.369 0.000 0.914 180 S CB 0.080 62.786 63.200 -0.824 0.000 0.776 180 S HN 0.195 nan 8.310 nan 0.000 0.526 181 L N 1.108 122.027 121.223 -0.507 0.000 2.817 181 L HA 0.264 4.602 4.340 -0.004 0.000 0.248 181 L C -0.157 176.334 176.870 -0.632 0.000 1.133 181 L CA -0.133 54.418 54.840 -0.481 0.000 0.935 181 L CB 0.291 42.101 42.059 -0.415 0.000 1.266 181 L HN 0.041 nan 8.230 nan 0.000 0.535 182 V N 0.864 120.235 119.914 -0.906 0.000 2.625 182 V HA -0.130 3.987 4.120 -0.004 0.000 0.305 182 V C 0.568 176.147 176.094 -0.858 0.000 1.055 182 V CA 0.117 61.731 62.300 -1.142 0.000 1.209 182 V CB -0.285 30.650 31.823 -1.480 0.000 0.877 182 V HN 0.328 nan 8.190 nan 0.000 0.489 183 N N 4.050 122.380 118.700 -0.618 0.000 2.719 183 N HA 0.191 4.928 4.740 -0.004 0.000 0.243 183 N C 0.472 175.878 175.510 -0.173 0.000 1.104 183 N CA -0.482 52.382 53.050 -0.310 0.000 0.981 183 N CB 0.047 38.436 38.487 -0.164 0.000 1.290 183 N HN 0.792 nan 8.380 nan 0.000 0.513 184 W N 1.339 122.634 121.300 -0.008 0.000 2.421 184 W HA -0.066 4.591 4.660 -0.005 0.000 0.270 184 W C 1.615 178.149 176.519 0.026 0.000 1.233 184 W CA 0.094 57.441 57.345 0.003 0.000 1.226 184 W CB 0.323 29.756 29.460 -0.044 0.000 1.121 184 W HN 0.515 nan 8.180 nan 0.000 0.579 185 E N -0.451 119.895 120.200 0.243 0.000 2.107 185 E HA -0.197 4.151 4.350 -0.004 0.000 0.191 185 E C 1.821 178.551 176.600 0.216 0.000 0.982 185 E CA 1.006 57.520 56.400 0.189 0.000 0.809 185 E CB -0.522 29.264 29.700 0.144 0.000 0.756 185 E HN 0.278 nan 8.360 nan 0.000 0.459 186 F N 1.774 121.747 119.950 0.038 0.000 2.206 186 F HA -0.004 4.520 4.527 -0.004 0.000 0.298 186 F C 2.194 178.036 175.800 0.070 0.000 1.090 186 F CA 1.035 59.041 58.000 0.011 0.000 1.323 186 F CB -0.330 38.615 39.000 -0.092 0.000 1.028 186 F HN -0.077 nan 8.300 nan 0.000 0.492 187 A N 0.493 123.376 122.820 0.105 0.000 1.902 187 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 187 A C 2.177 179.839 177.584 0.130 0.000 1.181 187 A CA 1.918 54.020 52.037 0.108 0.000 0.623 187 A CB -0.934 18.252 19.000 0.311 0.000 0.818 187 A HN 0.473 nan 8.150 nan 0.000 0.443 188 N N 0.141 118.930 118.700 0.148 0.000 2.171 188 N HA -0.064 4.673 4.740 -0.004 0.000 0.184 188 N C 1.952 177.549 175.510 0.145 0.000 1.021 188 N CA 1.405 54.536 53.050 0.135 0.000 0.854 188 N CB -0.482 38.063 38.487 0.097 0.000 0.994 188 N HN 0.442 nan 8.380 nan 0.000 0.426 189 A N 1.692 124.570 122.820 0.096 0.000 1.908 189 A HA -0.141 4.176 4.320 -0.004 0.000 0.218 189 A C 1.946 179.557 177.584 0.045 0.000 1.181 189 A CA 1.395 53.478 52.037 0.078 0.000 0.627 189 A CB -0.444 18.612 19.000 0.092 0.000 0.818 189 A HN 0.269 nan 8.150 nan 0.000 0.445 190 N N -1.325 117.342 118.700 -0.055 0.000 2.309 190 N HA -0.086 4.651 4.740 -0.004 0.000 0.182 190 N C 1.318 176.903 175.510 0.124 0.000 1.018 190 N CA 1.239 54.279 53.050 -0.017 0.000 0.876 190 N CB -0.498 37.920 38.487 -0.116 0.000 0.972 190 N HN 0.592 nan 8.380 nan 0.000 0.434 191 F N 1.253 121.216 119.950 0.022 0.000 2.335 191 F HA 0.257 4.782 4.527 -0.004 0.000 0.296 191 F C 1.241 177.065 175.800 0.041 0.000 1.091 191 F CA -0.054 57.977 58.000 0.051 0.000 1.399 191 F CB -0.050 38.990 39.000 0.067 0.000 1.067 191 F HN -0.107 nan 8.300 nan 0.000 0.520 192 A N 0.000 122.957 122.820 0.229 0.000 2.254 192 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 192 A CA 0.000 52.115 52.037 0.129 0.000 0.836 192 A CB 0.000 19.091 19.000 0.151 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486