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 2v32_1_D DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 2 G C 0.000 174.881 174.900 -0.031 0.000 0.946 2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 I N 0.555 121.127 120.570 0.004 0.000 2.608 3 I HA 0.773 4.948 4.170 0.008 0.000 0.295 3 I C 0.411 176.581 176.117 0.089 0.000 1.049 3 I CA -0.542 60.750 61.300 -0.014 0.000 1.063 3 I CB 2.360 40.273 38.000 -0.145 0.000 1.248 3 I HN 0.872 nan 8.210 nan 0.000 0.424 4 T N 4.630 119.230 114.554 0.077 0.000 2.948 4 T HA 0.544 4.899 4.350 0.008 0.000 0.285 4 T C -0.006 174.764 174.700 0.116 0.000 1.019 4 T CA -0.956 61.200 62.100 0.094 0.000 1.013 4 T CB 1.182 70.086 68.868 0.060 0.000 1.117 4 T HN 0.492 nan 8.240 nan 0.000 0.533 5 L N 1.386 122.677 121.223 0.113 0.000 2.453 5 L HA 0.430 4.775 4.340 0.008 0.000 0.272 5 L C 1.758 178.684 176.870 0.094 0.000 1.182 5 L CA 0.746 55.658 54.840 0.120 0.000 0.858 5 L CB 0.086 42.209 42.059 0.105 0.000 1.120 5 L HN 1.243 nan 8.230 nan 0.000 0.474 6 G N 1.698 110.558 108.800 0.099 0.000 2.217 6 G HA2 -0.223 3.742 3.960 0.008 0.000 0.246 6 G HA3 -0.223 3.742 3.960 0.008 0.000 0.246 6 G C 0.241 175.184 174.900 0.071 0.000 0.990 6 G CA -0.247 44.896 45.100 0.071 0.000 0.627 6 G HN 0.647 nan 8.290 nan 0.000 0.522 7 E N 0.315 120.566 120.200 0.084 0.000 2.383 7 E HA 0.398 4.753 4.350 0.008 0.000 0.264 7 E C 0.493 177.159 176.600 0.110 0.000 1.050 7 E CA -0.383 56.062 56.400 0.074 0.000 0.896 7 E CB 1.657 31.387 29.700 0.050 0.000 0.982 7 E HN 0.121 nan 8.360 nan 0.000 0.424 8 V N 4.028 124.004 119.914 0.103 0.000 2.521 8 V HA -0.043 4.082 4.120 0.008 0.000 0.286 8 V C 0.116 176.350 176.094 0.232 0.000 1.034 8 V CA 0.187 62.579 62.300 0.152 0.000 1.045 8 V CB -0.286 31.622 31.823 0.141 0.000 0.974 8 V HN 0.488 nan 8.190 nan 0.000 0.480 9 F N 8.176 128.236 119.950 0.183 0.000 2.518 9 F HA 0.320 4.851 4.527 0.008 0.000 0.359 9 F C -1.617 174.405 175.800 0.370 0.000 1.118 9 F CA -1.858 56.284 58.000 0.236 0.000 1.287 9 F CB 0.760 39.936 39.000 0.294 0.000 1.132 9 F HN 0.372 nan 8.300 nan 0.000 0.587 10 P HA -0.092 nan 4.420 nan 0.000 0.264 10 P C -0.844 176.598 177.300 0.236 0.000 1.183 10 P CA 0.268 63.417 63.100 0.081 0.000 0.763 10 P CB 0.370 32.045 31.700 -0.042 0.000 0.807 11 N N 3.342 121.976 118.700 -0.111 0.000 3.298 11 N HA 0.105 4.850 4.740 0.008 0.000 0.292 11 N C -0.793 174.636 175.510 -0.135 0.000 1.271 11 N CA -0.488 52.313 53.050 -0.415 0.000 1.184 11 N CB -1.018 36.980 38.487 -0.816 0.000 1.452 11 N HN 0.176 nan 8.380 nan 0.000 0.534 12 F N -0.508 119.472 119.950 0.050 0.000 2.370 12 F HA 0.583 5.115 4.527 0.008 0.000 0.319 12 F C 0.276 176.106 175.800 0.050 0.000 1.129 12 F CA -1.051 56.952 58.000 0.005 0.000 1.109 12 F CB 0.655 39.625 39.000 -0.050 0.000 1.262 12 F HN 0.026 nan 8.300 nan 0.000 0.534 13 E N 0.816 121.152 120.200 0.227 0.000 2.166 13 E HA 0.707 5.062 4.350 0.008 0.000 0.275 13 E C -0.978 175.774 176.600 0.253 0.000 0.941 13 E CA -0.993 55.502 56.400 0.159 0.000 0.784 13 E CB 1.825 31.577 29.700 0.087 0.000 1.115 13 E HN 0.897 nan 8.360 nan 0.000 0.399 14 A N 2.583 125.539 122.820 0.226 0.000 2.587 14 A HA 0.449 4.774 4.320 0.008 0.000 0.293 14 A C -1.486 176.166 177.584 0.113 0.000 1.087 14 A CA -0.838 51.313 52.037 0.191 0.000 0.692 14 A CB 1.705 20.884 19.000 0.298 0.000 1.291 14 A HN 0.576 nan 8.150 nan 0.000 0.407 15 D N 0.401 120.847 120.400 0.076 0.000 2.283 15 D HA 0.680 5.325 4.640 0.008 0.000 0.248 15 D C 0.254 176.597 176.300 0.071 0.000 1.072 15 D CA 0.955 54.990 54.000 0.058 0.000 0.929 15 D CB 1.321 42.140 40.800 0.033 0.000 1.182 15 D HN 0.887 nan 8.370 nan 0.000 0.433 16 S N -0.415 115.329 115.700 0.072 0.000 2.672 16 S HA 0.287 4.762 4.470 0.008 0.000 0.271 16 S C 0.832 175.493 174.600 0.102 0.000 1.171 16 S CA -0.067 58.190 58.200 0.095 0.000 0.817 16 S CB 0.675 63.897 63.200 0.037 0.000 1.150 16 S HN 0.388 nan 8.310 nan 0.000 0.478 17 T N -0.719 113.907 114.554 0.122 0.000 3.025 17 T HA 0.001 4.356 4.350 0.008 0.000 0.270 17 T C 1.467 176.207 174.700 0.066 0.000 1.126 17 T CA 1.333 63.492 62.100 0.098 0.000 1.105 17 T CB -1.103 67.814 68.868 0.082 0.000 0.884 17 T HN 0.975 nan 8.240 nan 0.000 0.522 18 I N -2.411 118.198 120.570 0.065 0.000 3.974 18 I HA 0.672 4.847 4.170 0.008 0.000 0.334 18 I C 0.842 177.002 176.117 0.073 0.000 1.437 18 I CA -0.440 60.904 61.300 0.074 0.000 1.113 18 I CB -0.204 37.860 38.000 0.108 0.000 1.063 18 I HN 0.370 nan 8.210 nan 0.000 0.400 19 G N 1.509 110.347 108.800 0.063 0.000 2.526 19 G HA2 -0.121 3.844 3.960 0.008 0.000 0.250 19 G HA3 -0.121 3.844 3.960 0.008 0.000 0.250 19 G C -0.890 174.046 174.900 0.060 0.000 1.289 19 G CA -0.902 44.233 45.100 0.059 0.000 0.947 19 G HN 0.208 nan 8.290 nan 0.000 0.517 20 K N 0.097 120.531 120.400 0.057 0.000 2.382 20 K HA 0.512 4.837 4.320 0.008 0.000 0.275 20 K C 0.181 176.823 176.600 0.070 0.000 1.009 20 K CA 0.194 56.516 56.287 0.059 0.000 0.970 20 K CB 0.962 33.492 32.500 0.050 0.000 0.934 20 K HN 1.250 nan 8.250 nan 0.000 0.479 21 L N -0.959 120.309 121.223 0.074 0.000 2.465 21 L HA 0.580 4.925 4.340 0.008 0.000 0.257 21 L C -1.018 175.887 176.870 0.059 0.000 0.988 21 L CA -0.953 53.936 54.840 0.082 0.000 0.827 21 L CB 1.641 43.748 42.059 0.080 0.000 1.397 21 L HN 0.283 nan 8.230 nan 0.000 0.410 22 K N 1.447 121.880 120.400 0.055 0.000 2.425 22 K HA 0.404 4.729 4.320 0.008 0.000 0.259 22 K C 0.258 176.859 176.600 0.002 0.000 0.978 22 K CA -0.621 55.665 56.287 -0.002 0.000 0.883 22 K CB 0.769 33.272 32.500 0.005 0.000 1.110 22 K HN 0.571 nan 8.250 nan 0.000 0.436 23 F N 3.654 123.370 119.950 -0.391 0.000 2.063 23 F HA -0.286 4.246 4.527 0.008 0.000 0.298 23 F C 1.381 177.233 175.800 0.086 0.000 1.109 23 F CA 2.178 59.960 58.000 -0.364 0.000 1.212 23 F CB -0.119 38.280 39.000 -1.000 0.000 0.973 23 F HN 0.817 nan 8.300 nan 0.000 0.480 24 H N -1.412 117.548 119.070 -0.183 0.000 2.423 24 H HA -0.137 4.424 4.556 0.008 0.000 0.297 24 H C 1.672 176.897 175.328 -0.171 0.000 1.075 24 H CA 0.760 56.679 56.048 -0.214 0.000 1.342 24 H CB -0.013 29.703 29.762 -0.077 0.000 1.395 24 H HN 0.272 nan 8.280 nan 0.000 0.530 25 D N 0.183 120.604 120.400 0.035 0.000 2.123 25 D HA -0.147 4.498 4.640 0.008 0.000 0.200 25 D C 1.893 178.194 176.300 0.001 0.000 0.976 25 D CA 0.631 54.639 54.000 0.012 0.000 0.831 25 D CB -0.549 40.272 40.800 0.036 0.000 0.974 25 D HN 0.446 nan 8.370 nan 0.000 0.469 26 W N 1.162 122.383 121.300 -0.131 0.000 2.358 26 W HA -0.158 4.506 4.660 0.008 0.000 0.303 26 W C 1.938 178.351 176.519 -0.178 0.000 1.208 26 W CA 0.857 58.133 57.345 -0.115 0.000 1.274 26 W CB -0.353 29.070 29.460 -0.061 0.000 1.138 26 W HN -0.049 nan 8.180 nan 0.000 0.515 27 L N 1.033 122.099 121.223 -0.261 0.000 2.027 27 L HA 0.166 4.511 4.340 0.008 0.000 0.206 27 L C 2.000 178.619 176.870 -0.418 0.000 1.074 27 L CA 2.473 57.017 54.840 -0.495 0.000 0.745 27 L CB -1.404 40.361 42.059 -0.490 0.000 0.898 27 L HN 0.370 nan 8.230 nan 0.000 0.433 28 G N -0.404 108.223 108.800 -0.287 0.000 2.552 28 G HA2 -0.424 3.541 3.960 0.008 0.000 0.265 28 G HA3 -0.424 3.541 3.960 0.008 0.000 0.265 28 G C 0.040 174.819 174.900 -0.203 0.000 1.234 28 G CA 0.300 45.271 45.100 -0.214 0.000 0.944 28 G HN 0.585 nan 8.290 nan 0.000 0.568 29 N N 0.688 119.291 118.700 -0.161 0.000 3.083 29 N HA 0.514 5.259 4.740 0.008 0.000 0.260 29 N C -0.401 175.034 175.510 -0.125 0.000 1.163 29 N CA 0.977 53.943 53.050 -0.141 0.000 1.060 29 N CB 0.368 38.796 38.487 -0.097 0.000 1.345 29 N HN 0.965 nan 8.380 nan 0.000 0.515 30 S N 1.633 117.240 115.700 -0.155 0.000 2.552 30 S HA 0.394 4.869 4.470 0.008 0.000 0.272 30 S C -1.471 173.082 174.600 -0.079 0.000 1.150 30 S CA -0.787 57.373 58.200 -0.068 0.000 0.849 30 S CB 0.137 63.281 63.200 -0.094 0.000 1.113 30 S HN 0.354 nan 8.310 nan 0.000 0.458 31 W N 1.782 123.059 121.300 -0.038 0.000 2.170 31 W HA 0.555 5.220 4.660 0.008 0.000 0.336 31 W C 1.021 177.555 176.519 0.025 0.000 1.283 31 W CA 0.833 58.182 57.345 0.007 0.000 1.224 31 W CB 0.700 30.186 29.460 0.043 0.000 1.132 31 W HN 0.874 nan 8.180 nan 0.000 0.571 32 G N 0.444 109.433 108.800 0.315 0.000 2.619 32 G HA2 0.657 4.622 3.960 0.008 0.000 0.296 32 G HA3 0.657 4.622 3.960 0.008 0.000 0.296 32 G C -2.161 172.938 174.900 0.331 0.000 1.334 32 G CA -0.823 44.460 45.100 0.305 0.000 0.934 32 G HN 0.284 nan 8.290 nan 0.000 0.476 33 V N 1.416 121.525 119.914 0.326 0.000 2.525 33 V HA 0.455 4.580 4.120 0.008 0.000 0.299 33 V C -0.818 175.479 176.094 0.338 0.000 1.034 33 V CA -0.689 61.782 62.300 0.285 0.000 0.863 33 V CB 1.454 33.381 31.823 0.175 0.000 0.999 33 V HN 0.715 nan 8.190 nan 0.000 0.423 34 L N 7.433 128.843 121.223 0.311 0.000 2.282 34 L HA 0.811 5.156 4.340 0.008 0.000 0.288 34 L C -0.813 176.262 176.870 0.341 0.000 1.033 34 L CA 0.023 55.016 54.840 0.255 0.000 0.807 34 L CB 0.989 43.124 42.059 0.126 0.000 1.209 34 L HN 0.575 nan 8.230 nan 0.000 0.423 35 F N 2.380 122.371 119.950 0.068 0.000 2.576 35 F HA 0.910 5.442 4.527 0.008 0.000 0.313 35 F C -0.387 175.462 175.800 0.083 0.000 1.078 35 F CA -0.820 57.212 58.000 0.055 0.000 0.921 35 F CB 1.167 40.191 39.000 0.040 0.000 1.232 35 F HN 0.533 nan 8.300 nan 0.000 0.459 36 S N 1.214 116.964 115.700 0.083 0.000 2.648 36 S HA 0.798 5.273 4.470 0.008 0.000 0.305 36 S C -1.334 173.350 174.600 0.140 0.000 1.094 36 S CA -0.564 57.633 58.200 -0.005 0.000 0.983 36 S CB 1.821 65.019 63.200 -0.003 0.000 1.101 36 S HN 1.185 nan 8.310 nan 0.000 0.514 37 H N -1.709 117.381 119.070 0.033 0.000 2.961 37 H HA 0.485 5.046 4.556 0.008 0.000 0.371 37 H C -3.144 172.200 175.328 0.026 0.000 1.190 37 H CA -1.886 54.208 56.048 0.078 0.000 1.138 37 H CB 0.734 30.583 29.762 0.145 0.000 1.816 37 H HN 0.303 nan 8.280 nan 0.000 0.551 38 P HA -0.046 nan 4.420 nan 0.000 0.216 38 P C 0.099 177.362 177.300 -0.063 0.000 1.153 38 P CA 1.391 64.487 63.100 -0.006 0.000 0.848 38 P CB 0.363 32.085 31.700 0.037 0.000 0.787 39 R N -1.284 119.212 120.500 -0.006 0.000 2.579 39 R HA 0.266 4.611 4.340 0.008 0.000 0.260 39 R C -1.435 174.728 176.300 -0.229 0.000 1.103 39 R CA -0.534 55.517 56.100 -0.082 0.000 0.942 39 R CB 0.535 30.800 30.300 -0.058 0.000 1.251 39 R HN -0.253 nan 8.270 nan 0.000 0.450 40 D N 2.634 122.764 120.400 -0.450 0.000 2.362 40 D HA 0.138 4.783 4.640 0.008 0.000 0.238 40 D C 0.117 175.715 176.300 -1.169 0.000 1.212 40 D CA 0.621 53.787 54.000 -1.390 0.000 0.902 40 D CB 0.103 40.340 40.800 -0.938 0.000 1.180 40 D HN 0.514 nan 8.370 nan 0.000 0.445 41 F N -1.988 116.949 119.950 -1.689 0.000 3.067 41 F HA -0.239 4.293 4.527 0.008 0.000 0.279 41 F C 0.736 176.384 175.800 -0.253 0.000 0.945 41 F CA 0.676 58.344 58.000 -0.554 0.000 0.948 41 F CB -2.538 36.330 39.000 -0.220 0.000 0.898 41 F HN 0.211 nan 8.300 nan 0.000 0.746 42 T N -3.208 111.266 114.554 -0.133 0.000 2.916 42 T HA 0.664 5.019 4.350 0.008 0.000 0.292 42 T C -1.476 173.314 174.700 0.150 0.000 1.055 42 T CA -1.626 60.499 62.100 0.041 0.000 1.009 42 T CB 3.201 72.075 68.868 0.010 0.000 1.118 42 T HN -0.194 nan 8.240 nan 0.000 0.497 43 P HA -0.015 nan 4.420 nan 0.000 0.213 43 P C 1.759 179.154 177.300 0.159 0.000 1.170 43 P CA 0.621 63.812 63.100 0.152 0.000 0.889 43 P CB -0.252 31.514 31.700 0.111 0.000 0.782 44 V N 0.683 120.682 119.914 0.141 0.000 2.343 44 V HA -0.206 3.919 4.120 0.008 0.000 0.247 44 V C 2.662 178.867 176.094 0.185 0.000 1.051 44 V CA 2.395 64.784 62.300 0.148 0.000 1.036 44 V CB -1.586 30.318 31.823 0.135 0.000 0.654 44 V HN 0.155 nan 8.190 nan 0.000 0.451 45 S N -0.226 115.602 115.700 0.212 0.000 2.382 45 S HA -0.203 4.272 4.470 0.008 0.000 0.228 45 S C 2.055 176.850 174.600 0.326 0.000 1.027 45 S CA 1.893 60.251 58.200 0.263 0.000 0.991 45 S CB -0.438 62.897 63.200 0.225 0.000 0.823 45 S HN 0.713 nan 8.310 nan 0.000 0.469 46 T N 2.226 117.016 114.554 0.394 0.000 2.746 46 T HA -0.124 4.231 4.350 0.008 0.000 0.267 46 T C 2.428 177.164 174.700 0.061 0.000 1.039 46 T CA 1.807 64.044 62.100 0.227 0.000 1.142 46 T CB -0.894 68.141 68.868 0.279 0.000 0.866 46 T HN 0.771 nan 8.240 nan 0.000 0.444 47 T N 1.009 115.623 114.554 0.100 0.000 2.788 47 T HA -0.077 4.278 4.350 0.008 0.000 0.268 47 T C 1.748 176.476 174.700 0.047 0.000 1.044 47 T CA 1.177 63.315 62.100 0.064 0.000 1.139 47 T CB -0.348 68.574 68.868 0.089 0.000 0.867 47 T HN 0.478 nan 8.240 nan 0.000 0.454 48 E N 0.920 121.182 120.200 0.103 0.000 2.015 48 E HA 0.008 4.363 4.350 0.008 0.000 0.191 48 E C 2.176 178.685 176.600 -0.150 0.000 0.991 48 E CA 1.001 57.461 56.400 0.101 0.000 0.802 48 E CB -0.297 29.605 29.700 0.336 0.000 0.759 48 E HN 0.304 nan 8.360 nan 0.000 0.447 49 L N 0.724 121.923 121.223 -0.039 0.000 2.131 49 L HA -0.105 4.240 4.340 0.008 0.000 0.210 49 L C 2.385 179.202 176.870 -0.089 0.000 1.092 49 L CA 1.698 56.514 54.840 -0.041 0.000 0.759 49 L CB -0.826 41.185 42.059 -0.081 0.000 0.903 49 L HN 0.198 nan 8.230 nan 0.000 0.435 50 G N -0.940 107.780 108.800 -0.134 0.000 2.440 50 G HA2 -0.352 3.613 3.960 0.008 0.000 0.218 50 G HA3 -0.352 3.613 3.960 0.008 0.000 0.218 50 G C 1.797 176.628 174.900 -0.116 0.000 1.154 50 G CA 0.933 45.963 45.100 -0.117 0.000 0.767 50 G HN 0.236 nan 8.290 nan 0.000 0.552 51 R N 0.265 120.666 120.500 -0.166 0.000 2.075 51 R HA 0.032 4.377 4.340 0.008 0.000 0.232 51 R C 2.605 178.739 176.300 -0.277 0.000 1.126 51 R CA 1.379 57.363 56.100 -0.194 0.000 0.963 51 R CB -0.959 29.227 30.300 -0.190 0.000 0.858 51 R HN 0.216 nan 8.270 nan 0.000 0.435 52 V N 0.903 120.527 119.914 -0.484 0.000 2.407 52 V HA -0.240 3.885 4.120 0.008 0.000 0.248 52 V C 2.298 178.344 176.094 -0.081 0.000 1.055 52 V CA 1.951 63.975 62.300 -0.459 0.000 1.049 52 V CB -0.443 30.882 31.823 -0.831 0.000 0.662 52 V HN 0.306 nan 8.190 nan 0.000 0.455 53 I N -0.249 120.339 120.570 0.031 0.000 2.163 53 I HA -0.360 3.815 4.170 0.008 0.000 0.243 53 I C 2.689 178.819 176.117 0.023 0.000 1.085 53 I CA 1.831 63.169 61.300 0.063 0.000 1.347 53 I CB -0.502 37.493 38.000 -0.009 0.000 1.044 53 I HN 0.369 nan 8.210 nan 0.000 0.408 54 Q N 0.400 120.192 119.800 -0.014 0.000 2.181 54 Q HA -0.151 4.194 4.340 0.008 0.000 0.205 54 Q C 1.962 177.973 176.000 0.018 0.000 0.980 54 Q CA 1.251 57.050 55.803 -0.006 0.000 0.862 54 Q CB -0.080 28.645 28.738 -0.021 0.000 0.905 54 Q HN 0.556 nan 8.270 nan 0.000 0.429 55 L N 0.677 121.926 121.223 0.043 0.000 2.611 55 L HA -0.001 4.344 4.340 0.008 0.000 0.229 55 L C 1.955 178.968 176.870 0.238 0.000 1.137 55 L CA -0.075 54.830 54.840 0.108 0.000 0.901 55 L CB -0.155 41.998 42.059 0.158 0.000 1.098 55 L HN 0.215 nan 8.230 nan 0.000 0.456 56 E N 1.224 121.534 120.200 0.183 0.000 2.070 56 E HA -0.205 4.150 4.350 0.008 0.000 0.197 56 E C 2.102 178.818 176.600 0.194 0.000 1.004 56 E CA 1.900 58.428 56.400 0.212 0.000 0.805 56 E CB -0.622 29.164 29.700 0.143 0.000 0.744 56 E HN 0.261 nan 8.360 nan 0.000 0.451 57 G N -0.029 108.835 108.800 0.107 0.000 2.422 57 G HA2 -0.258 3.707 3.960 0.008 0.000 0.218 57 G HA3 -0.258 3.707 3.960 0.008 0.000 0.218 57 G C 1.067 175.986 174.900 0.032 0.000 1.140 57 G CA 0.860 45.997 45.100 0.061 0.000 0.775 57 G HN 0.370 nan 8.290 nan 0.000 0.545 58 D N 0.262 120.660 120.400 -0.005 0.000 2.104 58 D HA -0.098 4.547 4.640 0.008 0.000 0.194 58 D C 2.045 178.251 176.300 -0.157 0.000 0.994 58 D CA 0.978 54.904 54.000 -0.124 0.000 0.830 58 D CB -0.230 40.433 40.800 -0.228 0.000 0.959 58 D HN 0.373 nan 8.370 nan 0.000 0.452 59 F N 0.931 120.870 119.950 -0.018 0.000 2.113 59 F HA -0.051 4.480 4.527 0.008 0.000 0.297 59 F C 2.300 178.103 175.800 0.005 0.000 1.103 59 F CA 0.896 58.892 58.000 -0.007 0.000 1.248 59 F CB -0.307 38.697 39.000 0.006 0.000 0.999 59 F HN -0.202 nan 8.300 nan 0.000 0.475 60 K N 0.874 121.391 120.400 0.196 0.000 2.074 60 K HA -0.238 4.086 4.320 0.008 0.000 0.209 60 K C 2.039 178.672 176.600 0.055 0.000 1.048 60 K CA 1.617 57.969 56.287 0.108 0.000 0.926 60 K CB -0.148 32.401 32.500 0.081 0.000 0.713 60 K HN 0.126 nan 8.250 nan 0.000 0.444 61 K N -0.036 120.378 120.400 0.024 0.000 2.152 61 K HA -0.149 4.176 4.320 0.008 0.000 0.206 61 K C 1.824 178.411 176.600 -0.021 0.000 1.048 61 K CA 1.385 57.667 56.287 -0.009 0.000 0.933 61 K CB 0.021 32.498 32.500 -0.037 0.000 0.721 61 K HN 0.155 nan 8.250 nan 0.000 0.447 62 R N -0.906 119.577 120.500 -0.027 0.000 2.334 62 R HA 0.065 4.410 4.340 0.008 0.000 0.216 62 R C 0.638 176.921 176.300 -0.029 0.000 0.905 62 R CA 0.425 56.485 56.100 -0.066 0.000 1.064 62 R CB 0.824 31.047 30.300 -0.129 0.000 1.046 62 R HN 0.287 nan 8.270 nan 0.000 0.508 63 G N 0.935 109.756 108.800 0.035 0.000 2.176 63 G HA2 -0.239 3.725 3.960 0.008 0.000 0.252 63 G HA3 -0.239 3.725 3.960 0.008 0.000 0.252 63 G C -0.105 174.879 174.900 0.140 0.000 1.024 63 G CA 0.091 45.239 45.100 0.081 0.000 0.755 63 G HN 0.145 nan 8.290 nan 0.000 0.507 64 V N 0.556 120.566 119.914 0.161 0.000 2.370 64 V HA 0.378 4.503 4.120 0.008 0.000 0.279 64 V C 0.656 176.874 176.094 0.206 0.000 1.029 64 V CA -0.657 61.789 62.300 0.244 0.000 0.870 64 V CB 1.549 33.584 31.823 0.355 0.000 0.984 64 V HN 0.317 nan 8.190 nan 0.000 0.451 65 K N 5.300 125.797 120.400 0.163 0.000 2.258 65 K HA 0.551 4.876 4.320 0.008 0.000 0.284 65 K C -0.817 175.984 176.600 0.335 0.000 1.051 65 K CA -0.321 56.051 56.287 0.142 0.000 0.923 65 K CB 1.156 33.542 32.500 -0.190 0.000 1.046 65 K HN 0.503 nan 8.250 nan 0.000 0.474 66 L N 4.351 125.768 121.223 0.323 0.000 2.325 66 L HA 0.567 4.912 4.340 0.008 0.000 0.279 66 L C -0.182 176.935 176.870 0.413 0.000 1.054 66 L CA -0.642 54.345 54.840 0.244 0.000 0.804 66 L CB 0.956 42.973 42.059 -0.069 0.000 1.200 66 L HN 0.590 nan 8.230 nan 0.000 0.436 67 I N 1.912 122.631 120.570 0.249 0.000 2.649 67 I HA 0.581 4.755 4.170 0.008 0.000 0.289 67 I C -0.767 175.130 176.117 -0.368 0.000 1.222 67 I CA -0.262 61.022 61.300 -0.027 0.000 1.046 67 I CB 1.699 39.485 38.000 -0.356 0.000 1.272 67 I HN 0.711 nan 8.210 nan 0.000 0.425 68 A N 7.155 129.668 122.820 -0.512 0.000 2.256 68 A HA 0.922 5.247 4.320 0.008 0.000 0.318 68 A C -1.375 175.955 177.584 -0.424 0.000 1.103 68 A CA -0.580 50.917 52.037 -0.900 0.000 0.860 68 A CB 1.486 20.134 19.000 -0.587 0.000 1.182 68 A HN 0.789 nan 8.150 nan 0.000 0.501 69 L N 0.600 121.611 121.223 -0.354 0.000 2.611 69 L HA 0.601 4.946 4.340 0.008 0.000 0.260 69 L C -0.392 176.264 176.870 -0.358 0.000 0.924 69 L CA 0.007 54.696 54.840 -0.251 0.000 0.901 69 L CB 1.933 43.871 42.059 -0.202 0.000 1.369 69 L HN 1.123 nan 8.230 nan 0.000 0.415 70 S N 1.583 117.106 115.700 -0.295 0.000 2.720 70 S HA 0.410 4.885 4.470 0.008 0.000 0.287 70 S C 0.323 174.867 174.600 -0.094 0.000 1.168 70 S CA -0.546 57.458 58.200 -0.328 0.000 0.832 70 S CB 1.473 64.295 63.200 -0.630 0.000 1.166 70 S HN 0.723 nan 8.310 nan 0.000 0.493 71 C N 1.620 120.855 119.300 -0.108 0.000 2.539 71 C HA 0.231 4.696 4.460 0.008 0.000 0.271 71 C C 0.681 175.632 174.990 -0.066 0.000 1.412 71 C CA -0.326 58.648 59.018 -0.074 0.000 1.729 71 C CB -2.116 25.578 27.740 -0.077 0.000 1.739 71 C HN 0.640 nan 8.230 nan 0.000 0.570 72 D N 1.887 122.256 120.400 -0.052 0.000 2.411 72 D HA 0.156 4.801 4.640 0.008 0.000 0.251 72 D C 0.027 176.142 176.300 -0.308 0.000 1.201 72 D CA 0.111 54.043 54.000 -0.114 0.000 0.996 72 D CB 0.577 41.343 40.800 -0.058 0.000 1.101 72 D HN 0.421 nan 8.370 nan 0.000 0.504 73 N N -1.757 116.764 118.700 -0.298 0.000 2.447 73 N HA 0.059 4.803 4.740 0.008 0.000 0.271 73 N C 0.586 175.800 175.510 -0.493 0.000 1.226 73 N CA -0.636 52.230 53.050 -0.307 0.000 0.980 73 N CB 0.426 38.834 38.487 -0.133 0.000 1.206 73 N HN 0.070 nan 8.380 nan 0.000 0.558 74 V N -0.585 119.163 119.914 -0.276 0.000 2.667 74 V HA -0.060 4.065 4.120 0.008 0.000 0.252 74 V C 2.214 178.289 176.094 -0.031 0.000 1.065 74 V CA 1.925 64.131 62.300 -0.158 0.000 1.083 74 V CB -1.383 30.431 31.823 -0.015 0.000 0.692 74 V HN 0.851 nan 8.190 nan 0.000 0.468 75 A N -0.025 122.782 122.820 -0.021 0.000 1.897 75 A HA -0.196 4.129 4.320 0.008 0.000 0.215 75 A C 1.984 179.637 177.584 0.115 0.000 1.181 75 A CA 1.805 53.873 52.037 0.051 0.000 0.620 75 A CB -0.520 18.506 19.000 0.043 0.000 0.821 75 A HN 0.490 nan 8.150 nan 0.000 0.443 76 D N -0.639 119.822 120.400 0.101 0.000 2.117 76 D HA -0.128 4.517 4.640 0.008 0.000 0.197 76 D C 1.658 178.095 176.300 0.229 0.000 0.987 76 D CA 1.442 55.587 54.000 0.241 0.000 0.829 76 D CB -0.631 40.302 40.800 0.223 0.000 0.961 76 D HN 0.740 nan 8.370 nan 0.000 0.460 77 H N 0.565 119.706 119.070 0.119 0.000 2.319 77 H HA -0.085 4.476 4.556 0.008 0.000 0.297 77 H C 2.103 177.496 175.328 0.108 0.000 1.097 77 H CA 1.103 57.240 56.048 0.147 0.000 1.285 77 H CB 0.249 30.079 29.762 0.113 0.000 1.368 77 H HN 0.090 nan 8.280 nan 0.000 0.495 78 K N 0.541 121.071 120.400 0.217 0.000 2.026 78 K HA -0.172 4.152 4.320 0.008 0.000 0.208 78 K C 2.227 178.904 176.600 0.129 0.000 1.048 78 K CA 1.223 57.586 56.287 0.127 0.000 0.929 78 K CB -0.074 32.485 32.500 0.099 0.000 0.713 78 K HN 0.379 nan 8.250 nan 0.000 0.439 79 E N 0.066 120.387 120.200 0.202 0.000 2.051 79 E HA -0.223 4.132 4.350 0.008 0.000 0.192 79 E C 1.828 178.605 176.600 0.294 0.000 0.991 79 E CA 1.168 57.730 56.400 0.269 0.000 0.799 79 E CB -0.112 29.826 29.700 0.397 0.000 0.748 79 E HN 0.391 nan 8.360 nan 0.000 0.449 80 W N 1.215 122.461 121.300 -0.089 0.000 2.425 80 W HA -0.034 4.631 4.660 0.008 0.000 0.277 80 W C 2.200 178.618 176.519 -0.168 0.000 1.231 80 W CA 1.288 58.419 57.345 -0.357 0.000 1.248 80 W CB -0.306 28.517 29.460 -1.062 0.000 1.117 80 W HN -0.047 nan 8.180 nan 0.000 0.568 81 S N 0.698 116.286 115.700 -0.186 0.000 2.402 81 S HA -0.222 4.253 4.470 0.008 0.000 0.233 81 S C 1.592 176.044 174.600 -0.247 0.000 1.030 81 S CA 1.684 59.690 58.200 -0.323 0.000 1.003 81 S CB -0.296 62.792 63.200 -0.187 0.000 0.813 81 S HN 0.303 nan 8.310 nan 0.000 0.477 82 E N 1.424 121.558 120.200 -0.110 0.000 2.072 82 E HA -0.111 4.244 4.350 0.008 0.000 0.191 82 E C 1.654 178.206 176.600 -0.080 0.000 0.985 82 E CA 0.978 57.340 56.400 -0.064 0.000 0.801 82 E CB -0.541 29.167 29.700 0.013 0.000 0.750 82 E HN 0.475 nan 8.360 nan 0.000 0.452 83 D N 0.501 120.857 120.400 -0.072 0.000 2.097 83 D HA -0.115 4.530 4.640 0.008 0.000 0.195 83 D C 2.187 178.356 176.300 -0.218 0.000 0.989 83 D CA 0.831 54.790 54.000 -0.068 0.000 0.827 83 D CB -0.458 40.395 40.800 0.089 0.000 0.966 83 D HN -0.009 nan 8.370 nan 0.000 0.456 84 V N 1.116 120.732 119.914 -0.495 0.000 2.282 84 V HA -0.296 3.829 4.120 0.008 0.000 0.249 84 V C 2.329 178.257 176.094 -0.277 0.000 1.057 84 V CA 1.765 63.766 62.300 -0.499 0.000 1.032 84 V CB -0.445 30.911 31.823 -0.778 0.000 0.645 84 V HN 0.199 nan 8.190 nan 0.000 0.447 85 K N -0.965 119.293 120.400 -0.237 0.000 2.032 85 K HA -0.242 4.083 4.320 0.008 0.000 0.209 85 K C 2.322 178.861 176.600 -0.102 0.000 1.048 85 K CA 1.812 58.006 56.287 -0.154 0.000 0.927 85 K CB -0.677 31.745 32.500 -0.130 0.000 0.712 85 K HN 0.546 nan 8.250 nan 0.000 0.441 86 C N 1.360 120.609 119.300 -0.085 0.000 2.386 86 C HA -0.171 4.294 4.460 0.008 0.000 0.279 86 C C 2.500 177.464 174.990 -0.043 0.000 1.208 86 C CA 0.870 59.858 59.018 -0.049 0.000 1.747 86 C CB -0.997 26.726 27.740 -0.028 0.000 2.046 86 C HN 0.464 nan 8.230 nan 0.000 0.453 87 L N 1.173 122.368 121.223 -0.048 0.000 2.081 87 L HA -0.173 4.172 4.340 0.008 0.000 0.212 87 L C 2.852 179.696 176.870 -0.043 0.000 1.080 87 L CA 2.351 57.171 54.840 -0.035 0.000 0.754 87 L CB -0.699 41.340 42.059 -0.033 0.000 0.893 87 L HN 0.697 nan 8.230 nan 0.000 0.433 88 S N -0.533 115.127 115.700 -0.067 0.000 2.400 88 S HA -0.158 4.317 4.470 0.008 0.000 0.232 88 S C 1.680 176.256 174.600 -0.041 0.000 1.025 88 S CA 1.115 59.279 58.200 -0.060 0.000 0.993 88 S CB -0.563 62.591 63.200 -0.077 0.000 0.808 88 S HN 0.633 nan 8.310 nan 0.000 0.478 89 G N -0.105 108.672 108.800 -0.039 0.000 2.162 89 G HA2 -0.225 3.740 3.960 0.008 0.000 0.260 89 G HA3 -0.225 3.740 3.960 0.008 0.000 0.260 89 G C 0.048 174.932 174.900 -0.028 0.000 0.976 89 G CA 0.233 45.316 45.100 -0.027 0.000 0.655 89 G HN 0.860 nan 8.290 nan 0.000 0.533 90 V N 1.204 121.096 119.914 -0.037 0.000 2.483 90 V HA 0.562 4.687 4.120 0.008 0.000 0.295 90 V C 0.320 176.390 176.094 -0.040 0.000 1.035 90 V CA -0.910 61.370 62.300 -0.034 0.000 0.896 90 V CB 1.856 33.660 31.823 -0.031 0.000 0.986 90 V HN 0.197 nan 8.190 nan 0.000 0.447 91 K N 2.713 123.094 120.400 -0.031 0.000 2.138 91 K HA 0.794 5.119 4.320 0.008 0.000 0.263 91 K C 0.244 176.825 176.600 -0.032 0.000 0.965 91 K CA 0.102 56.370 56.287 -0.031 0.000 0.868 91 K CB 1.845 34.332 32.500 -0.022 0.000 1.083 91 K HN 1.081 nan 8.250 nan 0.000 0.443 92 G N 2.094 110.872 108.800 -0.037 0.000 2.354 92 G HA2 -0.120 3.845 3.960 0.008 0.000 0.582 92 G HA3 -0.120 3.845 3.960 0.008 0.000 0.582 92 G C -1.504 173.365 174.900 -0.051 0.000 1.316 92 G CA -0.996 44.083 45.100 -0.035 0.000 0.995 92 G HN 0.470 nan 8.290 nan 0.000 0.573 93 D N 0.862 121.235 120.400 -0.046 0.000 2.372 93 D HA 0.355 4.999 4.640 0.008 0.000 0.243 93 D C 1.313 177.554 176.300 -0.099 0.000 1.121 93 D CA -0.049 53.914 54.000 -0.061 0.000 0.898 93 D CB 0.434 41.211 40.800 -0.038 0.000 1.202 93 D HN 0.315 nan 8.370 nan 0.000 0.428 94 M N 3.072 122.583 119.600 -0.149 0.000 2.409 94 M HA -0.034 4.451 4.480 0.008 0.000 0.376 94 M C -1.236 174.931 176.300 -0.223 0.000 1.631 94 M CA -0.622 54.518 55.300 -0.267 0.000 0.987 94 M CB -0.136 32.270 32.600 -0.324 0.000 2.090 94 M HN 0.197 nan 8.290 nan 0.000 0.474 95 P HA -0.036 nan 4.420 nan 0.000 0.233 95 P C -0.805 176.549 177.300 0.091 0.000 1.167 95 P CA 1.074 64.153 63.100 -0.034 0.000 0.770 95 P CB -0.049 31.681 31.700 0.050 0.000 0.837 96 Y N -2.653 117.686 120.300 0.064 0.000 2.524 96 Y HA 0.801 5.356 4.550 0.009 0.000 0.347 96 Y C -3.096 172.837 175.900 0.056 0.000 1.005 96 Y CA -3.909 54.258 58.100 0.112 0.000 1.025 96 Y CB -0.182 38.355 38.460 0.129 0.000 1.275 96 Y HN -0.336 nan 8.280 nan 0.000 0.460 97 P HA 0.395 nan 4.420 nan 0.000 0.274 97 P C -0.821 176.512 177.300 0.056 0.000 1.237 97 P CA -0.244 62.899 63.100 0.071 0.000 0.793 97 P CB 1.114 32.804 31.700 -0.017 0.000 0.977 98 I N 1.461 122.015 120.570 -0.026 0.000 2.436 98 I HA 0.392 4.567 4.170 0.008 0.000 0.289 98 I C 0.086 176.171 176.117 -0.053 0.000 1.010 98 I CA -0.855 60.359 61.300 -0.144 0.000 1.098 98 I CB 1.453 39.237 38.000 -0.359 0.000 1.266 98 I HN 0.128 nan 8.210 nan 0.000 0.434 99 I N 4.779 125.317 120.570 -0.052 0.000 2.428 99 I HA 0.381 4.556 4.170 0.008 0.000 0.289 99 I C 0.625 176.895 176.117 0.254 0.000 1.019 99 I CA -0.223 61.118 61.300 0.069 0.000 1.351 99 I CB 1.497 39.494 38.000 -0.005 0.000 1.412 99 I HN 0.654 nan 8.210 nan 0.000 0.513 100 A N 4.105 127.053 122.820 0.213 0.000 2.260 100 A HA 0.278 4.603 4.320 0.008 0.000 0.312 100 A C -0.221 177.362 177.584 -0.002 0.000 1.321 100 A CA -0.335 51.758 52.037 0.093 0.000 0.928 100 A CB 0.072 19.025 19.000 -0.078 0.000 1.158 100 A HN 0.733 nan 8.150 nan 0.000 0.542 101 D N 2.465 122.843 120.400 -0.036 0.000 3.133 101 D HA 0.180 4.825 4.640 0.008 0.000 0.288 101 D C 0.974 177.229 176.300 -0.075 0.000 1.346 101 D CA -0.024 53.926 54.000 -0.082 0.000 0.934 101 D CB 0.068 40.789 40.800 -0.132 0.000 1.042 101 D HN 0.650 nan 8.370 nan 0.000 0.506 102 E N -0.782 119.380 120.200 -0.063 0.000 2.160 102 E HA -0.174 4.181 4.350 0.008 0.000 0.195 102 E C 1.653 178.221 176.600 -0.054 0.000 0.991 102 E CA 1.482 57.846 56.400 -0.060 0.000 0.810 102 E CB 0.132 29.799 29.700 -0.056 0.000 0.742 102 E HN 0.482 nan 8.360 nan 0.000 0.466 103 T N -2.257 112.265 114.554 -0.054 0.000 3.129 103 T HA 0.093 4.448 4.350 0.008 0.000 0.251 103 T C 0.754 175.419 174.700 -0.059 0.000 1.117 103 T CA 0.057 62.127 62.100 -0.050 0.000 1.034 103 T CB 0.157 68.999 68.868 -0.044 0.000 0.968 103 T HN 0.006 nan 8.240 nan 0.000 0.526 104 R N 0.373 120.830 120.500 -0.072 0.000 3.994 104 R HA -0.176 4.169 4.340 0.008 0.000 0.403 104 R C 1.064 177.309 176.300 -0.093 0.000 1.126 104 R CA 1.257 57.309 56.100 -0.079 0.000 1.143 104 R CB -2.336 27.928 30.300 -0.060 0.000 1.695 104 R HN 0.646 nan 8.270 nan 0.000 0.555 105 E N 0.229 120.369 120.200 -0.101 0.000 2.049 105 E HA -0.201 4.154 4.350 0.008 0.000 0.198 105 E C 1.568 178.071 176.600 -0.162 0.000 1.007 105 E CA 1.806 58.138 56.400 -0.113 0.000 0.809 105 E CB -0.168 29.466 29.700 -0.109 0.000 0.749 105 E HN 0.431 nan 8.360 nan 0.000 0.450 106 L N 0.219 121.310 121.223 -0.221 0.000 2.131 106 L HA -0.057 4.288 4.340 0.008 0.000 0.206 106 L C 2.621 179.359 176.870 -0.220 0.000 1.087 106 L CA 0.629 55.280 54.840 -0.315 0.000 0.767 106 L CB -0.485 41.284 42.059 -0.482 0.000 0.917 106 L HN 0.129 nan 8.230 nan 0.000 0.441 107 A N 0.023 122.752 122.820 -0.153 0.000 1.917 107 A HA -0.181 4.144 4.320 0.008 0.000 0.219 107 A C 2.334 179.876 177.584 -0.070 0.000 1.182 107 A CA 2.177 54.163 52.037 -0.086 0.000 0.633 107 A CB -0.807 18.149 19.000 -0.072 0.000 0.819 107 A HN 0.206 nan 8.150 nan 0.000 0.448 108 V N -0.463 119.399 119.914 -0.087 0.000 2.302 108 V HA -0.173 3.952 4.120 0.008 0.000 0.243 108 V C 2.464 178.505 176.094 -0.088 0.000 1.036 108 V CA 2.121 64.379 62.300 -0.070 0.000 1.020 108 V CB -0.598 31.187 31.823 -0.063 0.000 0.657 108 V HN 0.630 nan 8.190 nan 0.000 0.453 109 K N 0.019 120.340 120.400 -0.131 0.000 2.074 109 K HA -0.148 4.177 4.320 0.008 0.000 0.209 109 K C 1.683 178.170 176.600 -0.188 0.000 1.048 109 K CA 1.616 57.806 56.287 -0.162 0.000 0.926 109 K CB -0.184 32.188 32.500 -0.213 0.000 0.713 109 K HN 0.389 nan 8.250 nan 0.000 0.444 110 L N -0.077 121.021 121.223 -0.207 0.000 2.629 110 L HA 0.179 4.524 4.340 0.008 0.000 0.230 110 L C 0.840 177.726 176.870 0.027 0.000 1.151 110 L CA 0.207 54.925 54.840 -0.204 0.000 0.924 110 L CB 0.065 41.927 42.059 -0.329 0.000 1.137 110 L HN 0.450 nan 8.230 nan 0.000 0.457 111 G N 1.976 110.782 108.800 0.010 0.000 2.283 111 G HA2 -0.328 3.637 3.960 0.008 0.000 0.280 111 G HA3 -0.328 3.637 3.960 0.008 0.000 0.280 111 G C 0.617 175.579 174.900 0.104 0.000 1.029 111 G CA 0.827 45.962 45.100 0.059 0.000 0.840 111 G HN 0.625 nan 8.290 nan 0.000 0.505 112 M N -1.717 117.944 119.600 0.101 0.000 2.673 112 M HA 0.589 5.074 4.480 0.008 0.000 0.334 112 M C 0.203 176.531 176.300 0.047 0.000 1.211 112 M CA -0.551 54.812 55.300 0.105 0.000 0.962 112 M CB 0.672 33.372 32.600 0.167 0.000 1.343 112 M HN -0.110 nan 8.290 nan 0.000 0.511 113 V N 1.825 121.755 119.914 0.025 0.000 2.715 113 V HA 0.049 4.174 4.120 0.008 0.000 0.299 113 V C -0.032 176.071 176.094 0.016 0.000 1.054 113 V CA 0.129 62.435 62.300 0.009 0.000 1.077 113 V CB 1.019 32.840 31.823 -0.003 0.000 0.972 113 V HN 0.426 nan 8.190 nan 0.000 0.484 114 D N 5.218 125.624 120.400 0.011 0.000 2.345 114 D HA 0.245 4.890 4.640 0.008 0.000 0.247 114 D C -1.160 175.147 176.300 0.012 0.000 1.108 114 D CA -1.153 52.858 54.000 0.017 0.000 0.894 114 D CB 1.414 42.225 40.800 0.017 0.000 1.203 114 D HN 0.325 nan 8.370 nan 0.000 0.430 115 P HA -0.052 nan 4.420 nan 0.000 0.221 115 P C -0.103 177.200 177.300 0.006 0.000 1.150 115 P CA 1.057 64.162 63.100 0.008 0.000 0.800 115 P CB 0.479 32.183 31.700 0.008 0.000 0.787 116 D N -1.439 118.966 120.400 0.008 0.000 2.469 116 D HA 0.048 4.693 4.640 0.008 0.000 0.240 116 D C 0.318 176.622 176.300 0.007 0.000 1.087 116 D CA 0.329 54.333 54.000 0.007 0.000 0.876 116 D CB 0.443 41.249 40.800 0.009 0.000 1.160 116 D HN 0.119 nan 8.370 nan 0.000 0.497 117 E N 1.881 122.086 120.200 0.008 0.000 2.146 117 E HA 0.435 4.790 4.350 0.008 0.000 0.282 117 E C 0.100 176.699 176.600 -0.002 0.000 0.989 117 E CA -0.011 56.393 56.400 0.006 0.000 0.799 117 E CB 1.880 31.587 29.700 0.011 0.000 1.088 117 E HN 0.112 nan 8.360 nan 0.000 0.397 118 R N 0.217 120.714 120.500 -0.004 0.000 2.808 118 R HA 0.390 4.735 4.340 0.008 0.000 0.272 118 R C 0.071 176.365 176.300 -0.010 0.000 0.995 118 R CA -0.794 55.301 56.100 -0.009 0.000 0.917 118 R CB 1.455 31.750 30.300 -0.008 0.000 1.217 118 R HN 0.547 nan 8.270 nan 0.000 0.471 119 T N -1.474 113.072 114.554 -0.014 0.000 2.748 119 T HA -0.008 4.347 4.350 0.008 0.000 0.304 119 T C 1.418 176.111 174.700 -0.012 0.000 1.041 119 T CA -0.068 62.024 62.100 -0.014 0.000 1.033 119 T CB 0.919 69.776 68.868 -0.018 0.000 0.995 119 T HN 0.655 nan 8.240 nan 0.000 0.536 120 S N 0.645 116.338 115.700 -0.011 0.000 2.374 120 S HA -0.202 4.273 4.470 0.008 0.000 0.227 120 S C 2.100 176.693 174.600 -0.011 0.000 1.037 120 S CA 1.591 59.785 58.200 -0.010 0.000 1.024 120 S CB -1.782 61.411 63.200 -0.011 0.000 0.861 120 S HN 1.090 nan 8.310 nan 0.000 0.456 121 T N -1.518 113.028 114.554 -0.013 0.000 3.163 121 T HA 0.367 4.722 4.350 0.008 0.000 0.260 121 T C 1.534 176.226 174.700 -0.013 0.000 1.156 121 T CA 0.800 62.892 62.100 -0.013 0.000 1.072 121 T CB -0.781 68.078 68.868 -0.015 0.000 0.937 121 T HN 1.238 nan 8.240 nan 0.000 0.528 122 G N 1.641 110.434 108.800 -0.012 0.000 2.143 122 G HA2 -0.241 3.724 3.960 0.008 0.000 0.249 122 G HA3 -0.241 3.724 3.960 0.008 0.000 0.249 122 G C 0.092 174.983 174.900 -0.015 0.000 0.981 122 G CA 0.252 45.344 45.100 -0.012 0.000 0.665 122 G HN 0.687 nan 8.290 nan 0.000 0.528 123 M N -0.017 119.573 119.600 -0.018 0.000 2.255 123 M HA 0.436 4.921 4.480 0.008 0.000 0.336 123 M C -2.200 174.086 176.300 -0.022 0.000 1.135 123 M CA -1.923 53.365 55.300 -0.021 0.000 1.145 123 M CB 0.036 32.621 32.600 -0.025 0.000 1.473 123 M HN -0.132 nan 8.290 nan 0.000 0.462 124 P HA 0.310 nan 4.420 nan 0.000 0.269 124 P C -0.971 176.311 177.300 -0.030 0.000 1.217 124 P CA -0.006 63.080 63.100 -0.024 0.000 0.783 124 P CB 0.517 32.202 31.700 -0.026 0.000 0.898 125 L N -0.170 121.037 121.223 -0.027 0.000 2.350 125 L HA 0.489 4.834 4.340 0.008 0.000 0.260 125 L C 0.666 177.517 176.870 -0.031 0.000 1.015 125 L CA -0.853 53.965 54.840 -0.036 0.000 0.821 125 L CB 2.110 44.150 42.059 -0.031 0.000 1.370 125 L HN 0.342 nan 8.230 nan 0.000 0.416 126 T N -2.230 112.297 114.554 -0.046 0.000 2.813 126 T HA 0.299 4.654 4.350 0.008 0.000 0.297 126 T C 0.433 175.133 174.700 -0.001 0.000 1.036 126 T CA -0.805 61.279 62.100 -0.027 0.000 1.044 126 T CB 1.018 69.857 68.868 -0.049 0.000 0.993 126 T HN 0.773 nan 8.240 nan 0.000 0.535 127 C N 0.803 120.118 119.300 0.025 0.000 2.536 127 C HA 0.602 5.067 4.460 0.008 0.000 0.385 127 C C 0.861 175.892 174.990 0.067 0.000 2.253 127 C CA -1.344 57.703 59.018 0.049 0.000 1.823 127 C CB -0.195 27.578 27.740 0.056 0.000 2.000 127 C HN 0.908 nan 8.230 nan 0.000 0.444 128 R N 1.281 121.837 120.500 0.093 0.000 3.657 128 R HA 0.491 4.836 4.340 0.008 0.000 0.220 128 R C 0.068 176.375 176.300 0.011 0.000 1.548 128 R CA 0.159 56.318 56.100 0.098 0.000 1.465 128 R CB -0.077 30.302 30.300 0.131 0.000 1.330 128 R HN 0.811 nan 8.270 nan 0.000 0.707 129 A N 1.381 124.191 122.820 -0.017 0.000 2.304 129 A HA 0.577 4.902 4.320 0.008 0.000 0.301 129 A C -0.109 177.342 177.584 -0.222 0.000 1.132 129 A CA -0.452 51.474 52.037 -0.184 0.000 0.819 129 A CB 1.105 19.983 19.000 -0.203 0.000 1.094 129 A HN 0.289 nan 8.150 nan 0.000 0.492 130 V N 1.296 120.951 119.914 -0.432 0.000 2.709 130 V HA 0.588 4.713 4.120 0.008 0.000 0.308 130 V C -1.343 174.479 176.094 -0.454 0.000 1.062 130 V CA -0.277 61.866 62.300 -0.262 0.000 0.901 130 V CB 1.356 33.088 31.823 -0.151 0.000 1.003 130 V HN 0.713 nan 8.190 nan 0.000 0.425 131 F N 4.000 124.024 119.950 0.124 0.000 2.539 131 F HA 0.644 5.176 4.527 0.008 0.000 0.318 131 F C -0.063 175.788 175.800 0.085 0.000 1.135 131 F CA -0.634 57.434 58.000 0.114 0.000 0.915 131 F CB 1.775 40.839 39.000 0.107 0.000 1.176 131 F HN 0.228 nan 8.300 nan 0.000 0.440 132 I N 5.160 125.905 120.570 0.292 0.000 2.339 132 I HA 0.454 4.629 4.170 0.008 0.000 0.290 132 I C -0.671 175.607 176.117 0.268 0.000 0.994 132 I CA -0.464 61.008 61.300 0.287 0.000 1.191 132 I CB 1.305 39.480 38.000 0.293 0.000 1.343 132 I HN 0.457 nan 8.210 nan 0.000 0.458 133 I N 4.921 125.623 120.570 0.221 0.000 2.433 133 I HA 0.471 4.646 4.170 0.008 0.000 0.292 133 I C 0.730 176.801 176.117 -0.077 0.000 1.001 133 I CA -0.302 61.037 61.300 0.064 0.000 1.119 133 I CB 2.021 40.013 38.000 -0.014 0.000 1.289 133 I HN 0.593 nan 8.210 nan 0.000 0.438 134 G N 4.887 113.479 108.800 -0.347 0.000 2.528 134 G HA2 0.344 4.309 3.960 0.008 0.000 0.289 134 G HA3 0.344 4.309 3.960 0.008 0.000 0.289 134 G C -2.061 172.412 174.900 -0.711 0.000 1.192 134 G CA -1.259 43.243 45.100 -0.996 0.000 0.921 134 G HN 0.387 nan 8.290 nan 0.000 0.512 135 P HA -0.115 nan 4.420 nan 0.000 0.219 135 P C 1.096 178.203 177.300 -0.321 0.000 1.144 135 P CA 1.514 64.346 63.100 -0.447 0.000 0.806 135 P CB 0.199 31.678 31.700 -0.368 0.000 0.771 136 D N -1.712 118.498 120.400 -0.316 0.000 2.328 136 D HA -0.061 4.584 4.640 0.008 0.000 0.226 136 D C 0.569 176.744 176.300 -0.209 0.000 1.066 136 D CA 0.201 54.070 54.000 -0.218 0.000 0.861 136 D CB -0.422 40.275 40.800 -0.171 0.000 0.912 136 D HN -0.056 nan 8.370 nan 0.000 0.521 137 K N -0.866 119.380 120.400 -0.257 0.000 3.512 137 K HA -0.176 4.149 4.320 0.008 0.000 0.309 137 K C -0.260 176.320 176.600 -0.034 0.000 1.350 137 K CA 0.605 56.745 56.287 -0.245 0.000 0.960 137 K CB -2.117 30.060 32.500 -0.537 0.000 1.290 137 K HN 0.414 nan 8.250 nan 0.000 0.454 138 K N 0.932 121.307 120.400 -0.042 0.000 2.172 138 K HA 0.309 4.634 4.320 0.008 0.000 0.276 138 K C 0.222 176.881 176.600 0.098 0.000 1.013 138 K CA -0.887 55.428 56.287 0.047 0.000 0.913 138 K CB 0.884 33.385 32.500 0.002 0.000 1.055 138 K HN -0.020 nan 8.250 nan 0.000 0.461 139 L N 3.654 125.003 121.223 0.210 0.000 2.462 139 L HA 0.003 4.348 4.340 0.008 0.000 0.272 139 L C 0.553 177.538 176.870 0.191 0.000 1.166 139 L CA 0.809 55.808 54.840 0.264 0.000 0.880 139 L CB 0.462 42.743 42.059 0.370 0.000 1.142 139 L HN 0.532 nan 8.230 nan 0.000 0.473 140 K N 5.342 125.862 120.400 0.201 0.000 2.365 140 K HA 0.382 4.707 4.320 0.008 0.000 0.195 140 K C -0.398 176.318 176.600 0.193 0.000 1.079 140 K CA 0.235 56.638 56.287 0.192 0.000 0.979 140 K CB 0.334 32.990 32.500 0.261 0.000 0.929 140 K HN 0.639 nan 8.250 nan 0.000 0.523 141 L N 0.094 121.445 121.223 0.214 0.000 2.672 141 L HA 0.278 4.623 4.340 0.008 0.000 0.256 141 L C -1.770 175.213 176.870 0.188 0.000 0.946 141 L CA -0.316 54.628 54.840 0.173 0.000 0.889 141 L CB 1.985 44.130 42.059 0.143 0.000 1.441 141 L HN 0.112 nan 8.230 nan 0.000 0.418 142 S N 3.594 119.376 115.700 0.137 0.000 2.588 142 S HA 0.855 5.330 4.470 0.008 0.000 0.275 142 S C -0.867 173.718 174.600 -0.025 0.000 1.130 142 S CA -0.689 57.538 58.200 0.044 0.000 0.855 142 S CB 1.958 65.244 63.200 0.143 0.000 1.116 142 S HN 0.911 nan 8.310 nan 0.000 0.472 143 I N -0.844 119.641 120.570 -0.142 0.000 2.730 143 I HA 0.700 4.875 4.170 0.008 0.000 0.298 143 I C -1.785 174.275 176.117 -0.094 0.000 1.089 143 I CA -1.425 59.839 61.300 -0.060 0.000 1.041 143 I CB 1.881 39.827 38.000 -0.090 0.000 1.235 143 I HN 0.645 nan 8.210 nan 0.000 0.423 144 L N 5.885 127.153 121.223 0.075 0.000 2.377 144 L HA 0.484 4.829 4.340 0.008 0.000 0.270 144 L C -1.330 175.693 176.870 0.254 0.000 0.991 144 L CA -0.533 54.356 54.840 0.083 0.000 0.851 144 L CB 1.133 43.224 42.059 0.054 0.000 1.218 144 L HN 0.546 nan 8.230 nan 0.000 0.420 145 Y N 3.806 124.076 120.300 -0.050 0.000 2.387 145 Y HA 0.505 5.060 4.550 0.008 0.000 0.330 145 Y C -1.952 173.944 175.900 -0.007 0.000 1.133 145 Y CA -2.939 55.144 58.100 -0.029 0.000 1.152 145 Y CB 1.241 39.679 38.460 -0.037 0.000 1.215 145 Y HN 0.347 nan 8.280 nan 0.000 0.466 146 P HA 0.138 nan 4.420 nan 0.000 0.276 146 P C 0.052 177.413 177.300 0.102 0.000 1.261 146 P CA -0.016 63.133 63.100 0.080 0.000 0.800 146 P CB 1.029 32.746 31.700 0.029 0.000 1.066 147 A N 1.065 123.932 122.820 0.078 0.000 1.986 147 A HA -0.197 4.128 4.320 0.008 0.000 0.220 147 A C 1.940 179.573 177.584 0.082 0.000 1.171 147 A CA 2.739 54.826 52.037 0.082 0.000 0.640 147 A CB -2.200 16.835 19.000 0.059 0.000 0.811 147 A HN 0.703 nan 8.150 nan 0.000 0.451 148 T N -3.933 110.658 114.554 0.062 0.000 3.051 148 T HA 0.061 4.416 4.350 0.008 0.000 0.269 148 T C 0.521 175.260 174.700 0.064 0.000 1.127 148 T CA 1.397 63.528 62.100 0.052 0.000 1.107 148 T CB -0.338 68.546 68.868 0.026 0.000 0.898 148 T HN 0.225 nan 8.240 nan 0.000 0.517 149 T N 1.855 116.465 114.554 0.093 0.000 3.038 149 T HA 0.569 4.924 4.350 0.008 0.000 0.344 149 T C 0.402 175.224 174.700 0.202 0.000 1.054 149 T CA -0.793 61.372 62.100 0.107 0.000 1.092 149 T CB 0.961 69.843 68.868 0.022 0.000 1.031 149 T HN 0.437 nan 8.240 nan 0.000 0.482 150 G N 2.600 111.499 108.800 0.164 0.000 2.491 150 G HA2 0.337 4.302 3.960 0.008 0.000 0.238 150 G HA3 0.337 4.302 3.960 0.008 0.000 0.238 150 G C 0.144 175.129 174.900 0.142 0.000 1.277 150 G CA -0.336 44.863 45.100 0.164 0.000 0.851 150 G HN 0.578 nan 8.290 nan 0.000 0.573 151 R N 0.312 120.790 120.500 -0.037 0.000 2.580 151 R HA 0.246 4.591 4.340 0.008 0.000 0.267 151 R C 0.078 176.164 176.300 -0.357 0.000 1.125 151 R CA -0.668 55.207 56.100 -0.375 0.000 1.188 151 R CB 0.475 30.227 30.300 -0.915 0.000 1.155 151 R HN 0.542 nan 8.270 nan 0.000 0.586 152 N N 1.041 119.483 118.700 -0.429 0.000 2.626 152 N HA 0.095 4.840 4.740 0.008 0.000 0.242 152 N C -0.457 174.844 175.510 -0.349 0.000 1.005 152 N CA -0.259 52.663 53.050 -0.215 0.000 0.905 152 N CB 0.422 38.872 38.487 -0.061 0.000 1.128 152 N HN 0.429 nan 8.380 nan 0.000 0.512 153 F N 1.130 121.055 119.950 -0.042 0.000 2.502 153 F HA 0.010 4.542 4.527 0.009 0.000 0.298 153 F C 2.283 178.059 175.800 -0.039 0.000 1.111 153 F CA 0.335 58.316 58.000 -0.032 0.000 1.445 153 F CB 0.068 39.060 39.000 -0.013 0.000 1.081 153 F HN 0.416 nan 8.300 nan 0.000 0.558 154 S N -0.208 115.535 115.700 0.073 0.000 2.399 154 S HA -0.230 4.245 4.470 0.008 0.000 0.231 154 S C 2.007 176.591 174.600 -0.027 0.000 1.022 154 S CA 1.473 59.673 58.200 -0.000 0.000 0.983 154 S CB -0.236 62.961 63.200 -0.005 0.000 0.803 154 S HN 0.371 nan 8.310 nan 0.000 0.480 155 E N 1.516 121.695 120.200 -0.035 0.000 2.107 155 E HA -0.004 4.351 4.350 0.008 0.000 0.191 155 E C 1.726 178.310 176.600 -0.027 0.000 0.982 155 E CA 0.924 57.307 56.400 -0.029 0.000 0.809 155 E CB -0.358 29.322 29.700 -0.033 0.000 0.756 155 E HN 0.539 nan 8.360 nan 0.000 0.459 156 I N 0.200 120.744 120.570 -0.042 0.000 2.226 156 I HA -0.256 3.919 4.170 0.008 0.000 0.245 156 I C 2.245 178.366 176.117 0.007 0.000 1.100 156 I CA 0.871 62.178 61.300 0.012 0.000 1.374 156 I CB -0.242 37.805 38.000 0.078 0.000 1.057 156 I HN 0.145 nan 8.210 nan 0.000 0.413 157 L N 0.103 121.283 121.223 -0.072 0.000 2.093 157 L HA -0.187 4.158 4.340 0.008 0.000 0.208 157 L C 2.783 179.593 176.870 -0.100 0.000 1.085 157 L CA 1.185 55.906 54.840 -0.198 0.000 0.755 157 L CB -0.545 41.325 42.059 -0.315 0.000 0.904 157 L HN 0.201 nan 8.230 nan 0.000 0.435 158 R N 0.258 120.732 120.500 -0.044 0.000 2.091 158 R HA -0.167 4.178 4.340 0.008 0.000 0.238 158 R C 2.260 178.631 176.300 0.120 0.000 1.136 158 R CA 2.063 58.181 56.100 0.029 0.000 0.959 158 R CB -0.204 30.116 30.300 0.033 0.000 0.856 158 R HN 0.404 nan 8.270 nan 0.000 0.437 159 V N -1.816 118.139 119.914 0.069 0.000 2.667 159 V HA -0.094 4.031 4.120 0.008 0.000 0.252 159 V C 2.109 178.214 176.094 0.018 0.000 1.065 159 V CA 1.284 63.626 62.300 0.069 0.000 1.083 159 V CB -0.517 31.340 31.823 0.057 0.000 0.692 159 V HN 0.214 nan 8.190 nan 0.000 0.468 160 I N 0.918 121.470 120.570 -0.029 0.000 2.179 160 I HA -0.180 3.995 4.170 0.008 0.000 0.242 160 I C 2.540 178.542 176.117 -0.192 0.000 1.088 160 I CA 2.046 63.255 61.300 -0.151 0.000 1.357 160 I CB -0.546 37.359 38.000 -0.158 0.000 1.051 160 I HN 0.276 nan 8.210 nan 0.000 0.409 161 D N 0.189 120.552 120.400 -0.061 0.000 2.092 161 D HA -0.214 4.431 4.640 0.008 0.000 0.193 161 D C 2.290 178.644 176.300 0.090 0.000 0.994 161 D CA 1.825 55.852 54.000 0.045 0.000 0.828 161 D CB -0.418 40.478 40.800 0.161 0.000 0.963 161 D HN 0.213 nan 8.370 nan 0.000 0.450 162 S N -0.041 115.735 115.700 0.126 0.000 2.359 162 S HA -0.148 4.327 4.470 0.008 0.000 0.223 162 S C 2.239 176.750 174.600 -0.147 0.000 1.039 162 S CA 0.939 59.026 58.200 -0.188 0.000 1.042 162 S CB -0.447 62.643 63.200 -0.183 0.000 0.915 162 S HN 0.205 nan 8.310 nan 0.000 0.439 163 L N 0.891 122.062 121.223 -0.087 0.000 2.012 163 L HA -0.184 4.161 4.340 0.008 0.000 0.210 163 L C 3.006 179.854 176.870 -0.037 0.000 1.073 163 L CA 1.815 56.642 54.840 -0.021 0.000 0.748 163 L CB -0.641 41.430 42.059 0.021 0.000 0.891 163 L HN 0.455 nan 8.230 nan 0.000 0.431 164 Q N -0.609 119.051 119.800 -0.233 0.000 2.079 164 Q HA -0.230 4.115 4.340 0.008 0.000 0.200 164 Q C 2.242 178.228 176.000 -0.023 0.000 0.974 164 Q CA 1.279 56.972 55.803 -0.183 0.000 0.840 164 Q CB -0.228 28.288 28.738 -0.369 0.000 0.898 164 Q HN 0.332 nan 8.270 nan 0.000 0.430 165 L N 0.850 122.047 121.223 -0.043 0.000 2.017 165 L HA -0.160 4.185 4.340 0.008 0.000 0.208 165 L C 2.386 179.246 176.870 -0.016 0.000 1.073 165 L CA 2.464 57.292 54.840 -0.020 0.000 0.745 165 L CB -0.911 41.110 42.059 -0.064 0.000 0.894 165 L HN 0.317 nan 8.230 nan 0.000 0.432 166 T N -3.458 111.067 114.554 -0.049 0.000 3.085 166 T HA 0.085 4.440 4.350 0.008 0.000 0.263 166 T C 1.763 176.483 174.700 0.033 0.000 1.127 166 T CA 0.602 62.681 62.100 -0.036 0.000 1.103 166 T CB -0.583 68.237 68.868 -0.081 0.000 0.921 166 T HN 0.342 nan 8.240 nan 0.000 0.510 167 A N 1.575 124.444 122.820 0.082 0.000 2.014 167 A HA 0.021 4.346 4.320 0.008 0.000 0.218 167 A C 2.292 179.932 177.584 0.093 0.000 1.163 167 A CA 0.951 53.062 52.037 0.124 0.000 0.652 167 A CB -0.356 18.790 19.000 0.244 0.000 0.808 167 A HN 0.663 nan 8.150 nan 0.000 0.449 168 Q N -1.087 118.760 119.800 0.077 0.000 2.378 168 Q HA 0.164 4.509 4.340 0.008 0.000 0.229 168 Q C -0.334 175.702 176.000 0.060 0.000 0.882 168 Q CA 0.331 56.173 55.803 0.066 0.000 0.936 168 Q CB 0.533 29.310 28.738 0.065 0.000 1.092 168 Q HN 0.230 nan 8.270 nan 0.000 0.535 169 K N 0.953 121.393 120.400 0.066 0.000 2.385 169 K HA 0.340 4.665 4.320 0.008 0.000 0.248 169 K C -0.682 175.987 176.600 0.114 0.000 0.955 169 K CA -0.555 55.793 56.287 0.101 0.000 0.816 169 K CB 1.590 34.166 32.500 0.127 0.000 1.250 169 K HN -0.096 nan 8.250 nan 0.000 0.434 170 K N 1.313 121.835 120.400 0.202 0.000 3.216 170 K HA 0.122 4.447 4.320 0.008 0.000 0.277 170 K C 0.409 177.079 176.600 0.118 0.000 1.246 170 K CA -0.206 56.194 56.287 0.189 0.000 1.227 170 K CB -0.511 32.138 32.500 0.248 0.000 1.487 170 K HN 0.390 nan 8.250 nan 0.000 0.341 171 V N -3.222 116.700 119.914 0.014 0.000 3.102 171 V HA 0.907 5.032 4.120 0.008 0.000 0.312 171 V C -0.851 175.165 176.094 -0.131 0.000 1.135 171 V CA -1.299 60.931 62.300 -0.117 0.000 1.022 171 V CB 1.899 33.641 31.823 -0.135 0.000 1.056 171 V HN 0.169 nan 8.190 nan 0.000 0.436 172 A N 1.214 123.927 122.820 -0.177 0.000 2.413 172 A HA 0.911 5.236 4.320 0.008 0.000 0.307 172 A C -0.005 177.406 177.584 -0.287 0.000 1.087 172 A CA -0.134 51.785 52.037 -0.198 0.000 0.750 172 A CB 1.716 20.636 19.000 -0.133 0.000 1.296 172 A HN 1.762 nan 8.150 nan 0.000 0.423 173 T N 1.071 115.398 114.554 -0.379 0.000 2.806 173 T HA 0.681 5.036 4.350 0.008 0.000 0.290 173 T C -2.082 172.509 174.700 -0.183 0.000 0.966 173 T CA -1.380 60.400 62.100 -0.533 0.000 1.060 173 T CB 0.877 69.107 68.868 -1.063 0.000 0.927 173 T HN 0.480 nan 8.240 nan 0.000 0.485 174 P HA 0.389 nan 4.420 nan 0.000 0.279 174 P C -0.162 177.210 177.300 0.119 0.000 1.282 174 P CA -0.697 62.440 63.100 0.061 0.000 0.788 174 P CB 0.153 31.929 31.700 0.127 0.000 1.139 175 A N 0.721 123.600 122.820 0.100 0.000 2.567 175 A HA 0.037 4.362 4.320 0.008 0.000 0.240 175 A C 0.718 178.381 177.584 0.132 0.000 1.053 175 A CA 0.690 52.786 52.037 0.099 0.000 0.755 175 A CB -1.152 17.892 19.000 0.073 0.000 0.978 175 A HN 0.711 nan 8.150 nan 0.000 0.507 176 D N -0.565 119.914 120.400 0.131 0.000 3.077 176 D HA -0.178 4.467 4.640 0.008 0.000 0.212 176 D C -0.127 176.258 176.300 0.143 0.000 1.125 176 D CA 1.543 55.609 54.000 0.110 0.000 0.970 176 D CB -1.799 39.041 40.800 0.067 0.000 1.110 176 D HN 0.862 nan 8.370 nan 0.000 0.419 177 W N 2.123 123.427 121.300 0.007 0.000 2.314 177 W HA 0.111 4.775 4.660 0.007 0.000 0.339 177 W C 0.325 176.839 176.519 -0.009 0.000 1.293 177 W CA 0.715 58.062 57.345 0.004 0.000 1.288 177 W CB 0.507 29.971 29.460 0.006 0.000 1.186 177 W HN -0.121 nan 8.180 nan 0.000 0.566 178 Q N 6.751 126.027 119.800 -0.872 0.000 2.377 178 Q HA 0.327 4.672 4.340 0.008 0.000 0.271 178 Q C -2.206 172.822 176.000 -1.620 0.000 1.077 178 Q CA -2.327 52.879 55.803 -0.995 0.000 0.820 178 Q CB 1.166 29.615 28.738 -0.482 0.000 1.347 178 Q HN 0.273 nan 8.270 nan 0.000 0.444 179 P HA -0.104 nan 4.420 nan 0.000 0.259 179 P C 0.689 177.709 177.300 -0.468 0.000 1.155 179 P CA 1.793 64.404 63.100 -0.814 0.000 0.759 179 P CB 0.182 31.662 31.700 -0.367 0.000 0.753 180 G N 2.159 110.836 108.800 -0.205 0.000 2.254 180 G HA2 -0.183 3.781 3.960 0.008 0.000 0.225 180 G HA3 -0.183 3.781 3.960 0.008 0.000 0.225 180 G C 0.001 174.871 174.900 -0.049 0.000 1.003 180 G CA -0.299 44.752 45.100 -0.083 0.000 0.622 180 G HN 0.498 nan 8.290 nan 0.000 0.507 181 D N 1.467 121.775 120.400 -0.154 0.000 2.372 181 D HA 0.447 5.091 4.640 0.008 0.000 0.243 181 D C 1.384 177.833 176.300 0.249 0.000 1.121 181 D CA -0.104 53.885 54.000 -0.017 0.000 0.898 181 D CB 0.513 41.226 40.800 -0.145 0.000 1.202 181 D HN 0.800 nan 8.370 nan 0.000 0.428 182 R N 0.316 120.930 120.500 0.191 0.000 2.817 182 R HA 0.169 4.514 4.340 0.008 0.000 0.264 182 R C -0.714 175.763 176.300 0.295 0.000 1.009 182 R CA -0.118 56.112 56.100 0.216 0.000 1.133 182 R CB -0.005 30.380 30.300 0.142 0.000 1.013 182 R HN 0.274 nan 8.270 nan 0.000 0.453 183 C N 2.064 121.466 119.300 0.169 0.000 2.719 183 C HA 0.550 5.015 4.460 0.008 0.000 0.327 183 C C -0.258 174.706 174.990 -0.044 0.000 1.238 183 C CA -0.975 58.052 59.018 0.016 0.000 1.727 183 C CB 1.824 29.517 27.740 -0.079 0.000 2.256 183 C HN 0.780 nan 8.230 nan 0.000 0.489 184 M N 2.138 121.655 119.600 -0.138 0.000 2.233 184 M HA 0.338 4.823 4.480 0.008 0.000 0.355 184 M C -0.249 175.887 176.300 -0.273 0.000 1.191 184 M CA -0.456 54.714 55.300 -0.216 0.000 1.101 184 M CB 0.498 32.978 32.600 -0.200 0.000 1.592 184 M HN 0.335 nan 8.290 nan 0.000 0.461 185 V N 4.229 123.938 119.914 -0.343 0.000 2.555 185 V HA 0.169 4.294 4.120 0.008 0.000 0.286 185 V C 0.541 176.518 176.094 -0.196 0.000 1.044 185 V CA -0.913 61.143 62.300 -0.408 0.000 1.026 185 V CB 0.706 32.237 31.823 -0.487 0.000 0.981 185 V HN 0.728 nan 8.190 nan 0.000 0.480 186 V N 4.114 123.952 119.914 -0.127 0.000 2.740 186 V HA 0.187 4.311 4.120 0.008 0.000 0.303 186 V C -1.192 174.887 176.094 -0.024 0.000 1.054 186 V CA -0.915 61.350 62.300 -0.059 0.000 1.106 186 V CB 0.149 31.956 31.823 -0.026 0.000 0.957 186 V HN 0.721 nan 8.190 nan 0.000 0.486 187 P HA -0.047 nan 4.420 nan 0.000 0.218 187 P C 1.659 178.970 177.300 0.017 0.000 1.146 187 P CA 1.845 64.949 63.100 0.007 0.000 0.813 187 P CB -0.114 31.583 31.700 -0.006 0.000 0.778 188 G N -0.429 108.381 108.800 0.016 0.000 2.462 188 G HA2 -0.145 3.820 3.960 0.008 0.000 0.220 188 G HA3 -0.145 3.820 3.960 0.008 0.000 0.220 188 G C 0.514 175.439 174.900 0.042 0.000 1.121 188 G CA 0.217 45.332 45.100 0.025 0.000 0.758 188 G HN 0.228 nan 8.290 nan 0.000 0.559 189 V N 1.742 121.693 119.914 0.061 0.000 2.488 189 V HA 0.347 4.472 4.120 0.008 0.000 0.277 189 V C 0.829 176.971 176.094 0.080 0.000 1.046 189 V CA -0.404 61.954 62.300 0.096 0.000 0.986 189 V CB 1.103 33.039 31.823 0.189 0.000 0.989 189 V HN 0.436 nan 8.190 nan 0.000 0.475 190 S N 4.751 120.491 115.700 0.067 0.000 2.614 190 S HA 0.470 4.945 4.470 0.008 0.000 0.265 190 S C 1.356 175.994 174.600 0.063 0.000 1.303 190 S CA 0.007 58.239 58.200 0.053 0.000 1.000 190 S CB 1.568 64.790 63.200 0.037 0.000 0.935 190 S HN 1.000 nan 8.310 nan 0.000 0.551 191 A N 0.960 123.809 122.820 0.050 0.000 2.019 191 A HA -0.054 4.271 4.320 0.008 0.000 0.219 191 A C 2.042 179.654 177.584 0.047 0.000 1.164 191 A CA 1.552 53.620 52.037 0.051 0.000 0.644 191 A CB -0.946 18.077 19.000 0.037 0.000 0.805 191 A HN 0.959 nan 8.150 nan 0.000 0.449 192 E N -0.695 119.527 120.200 0.036 0.000 2.028 192 E HA -0.188 4.167 4.350 0.008 0.000 0.191 192 E C 2.075 178.688 176.600 0.023 0.000 0.988 192 E CA 1.185 57.600 56.400 0.025 0.000 0.799 192 E CB -0.151 29.559 29.700 0.017 0.000 0.755 192 E HN 0.772 nan 8.360 nan 0.000 0.447 193 E N 0.510 120.727 120.200 0.028 0.000 2.106 193 E HA -0.194 4.161 4.350 0.008 0.000 0.192 193 E C 2.074 178.683 176.600 0.016 0.000 0.984 193 E CA 0.775 57.183 56.400 0.013 0.000 0.806 193 E CB -0.053 29.660 29.700 0.021 0.000 0.750 193 E HN 0.215 nan 8.360 nan 0.000 0.458 194 A N 1.745 124.621 122.820 0.094 0.000 1.927 194 A HA -0.287 4.038 4.320 0.008 0.000 0.220 194 A C 1.976 179.615 177.584 0.093 0.000 1.185 194 A CA 2.025 54.169 52.037 0.178 0.000 0.639 194 A CB -0.513 18.608 19.000 0.202 0.000 0.820 194 A HN 0.194 nan 8.150 nan 0.000 0.451 195 K N -1.338 119.092 120.400 0.050 0.000 2.152 195 K HA -0.125 4.200 4.320 0.008 0.000 0.206 195 K C 2.009 178.609 176.600 -0.000 0.000 1.048 195 K CA 1.761 58.066 56.287 0.031 0.000 0.933 195 K CB -0.350 32.162 32.500 0.020 0.000 0.721 195 K HN 0.508 nan 8.250 nan 0.000 0.447 196 T N 1.129 115.661 114.554 -0.037 0.000 2.837 196 T HA -0.003 4.351 4.350 0.008 0.000 0.248 196 T C 1.690 176.294 174.700 -0.160 0.000 1.033 196 T CA 0.315 62.369 62.100 -0.076 0.000 1.150 196 T CB -0.086 68.738 68.868 -0.072 0.000 0.865 196 T HN -0.031 nan 8.240 nan 0.000 0.425 197 L N 0.497 121.546 121.223 -0.290 0.000 2.046 197 L HA 0.130 4.474 4.340 0.008 0.000 0.208 197 L C 0.082 176.434 176.870 -0.863 0.000 1.077 197 L CA 1.706 56.146 54.840 -0.666 0.000 0.747 197 L CB -0.436 41.059 42.059 -0.939 0.000 0.896 197 L HN 0.242 nan 8.230 nan 0.000 0.432 198 F N -1.101 118.857 119.950 0.015 0.000 2.471 198 F HA 0.369 4.902 4.527 0.010 0.000 0.318 198 F C -1.602 174.210 175.800 0.020 0.000 1.308 198 F CA -2.217 55.794 58.000 0.020 0.000 1.162 198 F CB -0.123 38.890 39.000 0.022 0.000 1.383 198 F HN -0.043 nan 8.300 nan 0.000 0.552 199 P HA -0.144 nan 4.420 nan 0.000 0.218 199 P C 0.734 178.089 177.300 0.092 0.000 1.148 199 P CA 1.411 64.555 63.100 0.074 0.000 0.822 199 P CB 0.260 31.983 31.700 0.038 0.000 0.784 200 N N -1.065 117.703 118.700 0.113 0.000 2.327 200 N HA 0.088 4.833 4.740 0.008 0.000 0.231 200 N C 0.457 176.029 175.510 0.102 0.000 1.130 200 N CA -0.077 53.029 53.050 0.093 0.000 0.845 200 N CB -0.242 38.291 38.487 0.076 0.000 1.073 200 N HN 0.279 nan 8.380 nan 0.000 0.496 201 M N 1.266 120.943 119.600 0.129 0.000 2.249 201 M HA -0.010 4.475 4.480 0.008 0.000 0.340 201 M C 0.243 176.590 176.300 0.079 0.000 1.166 201 M CA 0.653 56.016 55.300 0.105 0.000 1.115 201 M CB 0.672 33.346 32.600 0.123 0.000 1.606 201 M HN 0.052 nan 8.290 nan 0.000 0.448 202 E N 4.387 124.639 120.200 0.086 0.000 2.199 202 E HA 0.405 4.760 4.350 0.008 0.000 0.265 202 E C -1.884 174.773 176.600 0.095 0.000 0.882 202 E CA -0.796 55.657 56.400 0.088 0.000 0.759 202 E CB 1.658 31.414 29.700 0.094 0.000 1.148 202 E HN 0.563 nan 8.360 nan 0.000 0.412 203 V N 5.441 125.384 119.914 0.047 0.000 2.348 203 V HA 0.214 4.339 4.120 0.008 0.000 0.270 203 V C 0.381 176.484 176.094 0.016 0.000 1.037 203 V CA -0.564 61.738 62.300 0.003 0.000 0.872 203 V CB 0.880 32.691 31.823 -0.021 0.000 1.002 203 V HN 0.576 nan 8.190 nan 0.000 0.464 204 K N 3.934 124.354 120.400 0.033 0.000 2.297 204 K HA 0.575 4.900 4.320 0.008 0.000 0.286 204 K C 0.332 176.901 176.600 -0.052 0.000 1.053 204 K CA -0.315 55.998 56.287 0.044 0.000 0.940 204 K CB 1.079 33.686 32.500 0.178 0.000 1.019 204 K HN 0.804 nan 8.250 nan 0.000 0.475 205 A N 3.264 126.062 122.820 -0.037 0.000 2.407 205 A HA 0.364 4.689 4.320 0.008 0.000 0.248 205 A C -0.253 177.291 177.584 -0.067 0.000 1.082 205 A CA -0.439 51.563 52.037 -0.059 0.000 0.785 205 A CB 0.334 19.316 19.000 -0.031 0.000 1.020 205 A HN 0.590 nan 8.150 nan 0.000 0.489 206 V N -0.616 119.247 119.914 -0.086 0.000 3.078 206 V HA 0.586 4.711 4.120 0.008 0.000 0.311 206 V C -2.348 173.733 176.094 -0.021 0.000 1.138 206 V CA -1.576 60.686 62.300 -0.064 0.000 1.007 206 V CB 1.076 32.824 31.823 -0.124 0.000 1.045 206 V HN 0.587 nan 8.190 nan 0.000 0.432 207 P HA -0.108 nan 4.420 nan 0.000 0.218 207 P C 1.636 178.950 177.300 0.024 0.000 1.148 207 P CA 2.021 65.130 63.100 0.016 0.000 0.822 207 P CB 0.089 31.803 31.700 0.024 0.000 0.784 208 S N -2.119 113.607 115.700 0.044 0.000 2.522 208 S HA 0.164 4.638 4.470 0.008 0.000 0.227 208 S C 1.835 176.463 174.600 0.048 0.000 0.986 208 S CA 0.633 58.869 58.200 0.060 0.000 0.929 208 S CB -1.173 62.094 63.200 0.113 0.000 0.769 208 S HN 0.304 nan 8.310 nan 0.000 0.529 209 G N 1.129 109.942 108.800 0.023 0.000 2.184 209 G HA2 -0.305 3.660 3.960 0.008 0.000 0.264 209 G HA3 -0.305 3.660 3.960 0.008 0.000 0.264 209 G C 0.093 174.999 174.900 0.011 0.000 0.975 209 G CA 0.559 45.663 45.100 0.008 0.000 0.642 209 G HN 0.615 nan 8.290 nan 0.000 0.536 210 K N -0.152 120.275 120.400 0.045 0.000 2.120 210 K HA 0.494 4.819 4.320 0.008 0.000 0.245 210 K C 1.269 177.861 176.600 -0.013 0.000 1.024 210 K CA 0.109 56.450 56.287 0.090 0.000 0.906 210 K CB 0.692 33.353 32.500 0.269 0.000 1.051 210 K HN 0.261 nan 8.250 nan 0.000 0.491 211 G N 1.019 109.832 108.800 0.022 0.000 3.820 211 G HA2 0.030 3.995 3.960 0.008 0.000 0.293 211 G HA3 0.030 3.995 3.960 0.008 0.000 0.293 211 G C 0.442 175.297 174.900 -0.075 0.000 1.152 211 G CA -0.233 44.834 45.100 -0.056 0.000 0.921 211 G HN 0.711 nan 8.290 nan 0.000 0.544 212 Y N -1.683 118.591 120.300 -0.044 0.000 2.500 212 Y HA 0.426 4.978 4.550 0.003 0.000 0.270 212 Y C 0.874 176.704 175.900 -0.117 0.000 1.134 212 Y CA -1.029 57.030 58.100 -0.069 0.000 1.293 212 Y CB 0.201 38.624 38.460 -0.060 0.000 1.063 212 Y HN 0.020 nan 8.280 nan 0.000 0.534 213 L N 3.610 124.488 121.223 -0.574 0.000 2.399 213 L HA 0.343 4.688 4.340 0.008 0.000 0.257 213 L C -0.637 176.001 176.870 -0.386 0.000 1.236 213 L CA -0.188 54.379 54.840 -0.454 0.000 1.144 213 L CB -0.442 41.327 42.059 -0.484 0.000 1.379 213 L HN 0.137 nan 8.230 nan 0.000 0.414 214 R N 3.456 123.742 120.500 -0.358 0.000 2.310 214 R HA 0.398 4.743 4.340 0.008 0.000 0.324 214 R C -1.324 174.777 176.300 -0.332 0.000 0.955 214 R CA -0.636 55.311 56.100 -0.254 0.000 0.830 214 R CB 1.258 31.465 30.300 -0.156 0.000 1.154 214 R HN 0.272 nan 8.270 nan 0.000 0.458 215 Y N 0.388 120.639 120.300 -0.082 0.000 2.387 215 Y HA 0.444 4.997 4.550 0.006 0.000 0.330 215 Y C 0.805 176.652 175.900 -0.089 0.000 1.133 215 Y CA -0.387 57.669 58.100 -0.075 0.000 1.152 215 Y CB 2.386 40.825 38.460 -0.035 0.000 1.215 215 Y HN 0.392 nan 8.280 nan 0.000 0.466 216 T N 3.621 118.220 114.554 0.075 0.000 2.923 216 T HA 0.451 4.806 4.350 0.008 0.000 0.311 216 T C -3.024 171.727 174.700 0.086 0.000 1.183 216 T CA -2.195 59.929 62.100 0.040 0.000 1.020 216 T CB 1.332 70.135 68.868 -0.108 0.000 1.165 216 T HN 0.205 nan 8.240 nan 0.000 0.482 217 P HA 0.104 nan 4.420 nan 0.000 0.268 217 P C -0.615 176.763 177.300 0.131 0.000 1.208 217 P CA -0.160 63.004 63.100 0.107 0.000 0.777 217 P CB 0.260 32.014 31.700 0.090 0.000 0.875 218 Q N 3.009 122.902 119.800 0.155 0.000 2.269 218 Q HA 0.027 4.372 4.340 0.008 0.000 0.300 218 Q C -1.873 174.218 176.000 0.152 0.000 1.070 218 Q CA -1.141 54.771 55.803 0.182 0.000 0.957 218 Q CB -0.391 28.495 28.738 0.245 0.000 1.131 218 Q HN 0.299 nan 8.270 nan 0.000 0.377 219 P HA -0.007 nan 4.420 nan 0.000 0.269 219 P C -1.029 176.334 177.300 0.105 0.000 1.209 219 P CA 0.177 63.366 63.100 0.148 0.000 0.776 219 P CB 0.640 32.444 31.700 0.173 0.000 0.876 220 K N 0.000 120.448 120.400 0.081 0.000 2.780 220 K HA 0.000 4.325 4.320 0.008 0.000 0.191 220 K CA 0.000 56.321 56.287 0.056 0.000 0.838 220 K CB 0.000 32.533 32.500 0.054 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543