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 1ck0_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPRGSLKL ScAASGFTFN TDAMNWVRQA PGKGLEWVAR DATA SEQUENCE IGFNFATYYA DSVRDRFTIS RDDSQSMLYL QMNNLKTEDT GIYYcVRGRD DATA SEQUENCE GEAMDYWGQG TTLTVSSAKT TPPSVYPLAP XXXXXXXXMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS PRPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.051 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 2 V N 1.829 121.646 119.914 -0.162 0.000 2.673 2 V HA 0.169 4.289 4.120 0.000 0.000 0.303 2 V C -0.199 175.822 176.094 -0.121 0.000 1.046 2 V CA 0.556 62.722 62.300 -0.224 0.000 1.126 2 V CB 0.904 32.215 31.823 -0.854 0.000 0.934 2 V HN 0.777 nan 8.190 nan 0.000 0.487 3 Q N 4.114 123.910 119.800 -0.007 0.000 2.285 3 Q HA 0.611 4.951 4.340 0.000 0.000 0.269 3 Q C -1.493 174.539 176.000 0.053 0.000 1.030 3 Q CA -0.262 55.552 55.803 0.019 0.000 0.788 3 Q CB 1.795 30.542 28.738 0.016 0.000 1.266 3 Q HN 0.714 nan 8.270 nan 0.000 0.438 4 L N 3.542 124.800 121.223 0.058 0.000 2.377 4 L HA 0.505 4.845 4.340 0.000 0.000 0.270 4 L C -0.880 176.029 176.870 0.064 0.000 0.991 4 L CA -0.829 54.048 54.840 0.062 0.000 0.851 4 L CB 1.833 43.936 42.059 0.074 0.000 1.218 4 L HN 0.476 nan 8.230 nan 0.000 0.420 5 Q N 3.843 123.665 119.800 0.038 0.000 2.372 5 Q HA 0.261 4.601 4.340 0.000 0.000 0.259 5 Q C -0.614 175.426 176.000 0.067 0.000 0.993 5 Q CA -0.410 55.423 55.803 0.051 0.000 0.854 5 Q CB 1.489 30.243 28.738 0.027 0.000 1.231 5 Q HN 0.393 nan 8.270 nan 0.000 0.462 6 E N 1.024 121.293 120.200 0.115 0.000 2.191 6 E HA 0.645 4.995 4.350 0.000 0.000 0.278 6 E C -0.736 175.936 176.600 0.120 0.000 0.972 6 E CA -0.613 55.891 56.400 0.173 0.000 0.804 6 E CB 1.548 31.429 29.700 0.303 0.000 1.110 6 E HN 0.438 nan 8.360 nan 0.000 0.394 7 S N 0.172 115.936 115.700 0.106 0.000 2.661 7 S HA 0.743 5.213 4.470 0.000 0.000 0.285 7 S C 0.675 175.293 174.600 0.030 0.000 1.138 7 S CA -0.266 57.966 58.200 0.053 0.000 0.855 7 S CB 1.597 64.819 63.200 0.037 0.000 1.136 7 S HN 1.127 nan 8.310 nan 0.000 0.484 8 G N -0.382 108.412 108.800 -0.009 0.000 2.176 8 G HA2 -0.003 3.957 3.960 0.000 0.000 0.232 8 G HA3 -0.003 3.957 3.960 0.000 0.000 0.232 8 G C 0.681 175.529 174.900 -0.086 0.000 0.986 8 G CA 0.106 45.178 45.100 -0.046 0.000 0.643 8 G HN 1.439 nan 8.290 nan 0.000 0.522 9 G N -0.495 108.261 108.800 -0.073 0.000 2.631 9 G HA2 0.742 4.702 3.960 0.000 0.000 0.271 9 G HA3 0.742 4.702 3.960 0.000 0.000 0.271 9 G C 0.711 175.559 174.900 -0.086 0.000 1.302 9 G CA 1.034 46.079 45.100 -0.092 0.000 1.002 9 G HN 1.848 nan 8.290 nan 0.000 0.519 10 G N -2.053 106.698 108.800 -0.081 0.000 2.356 10 G HA2 0.441 4.401 3.960 0.000 0.000 0.288 10 G HA3 0.441 4.401 3.960 0.000 0.000 0.288 10 G C -1.727 173.136 174.900 -0.062 0.000 1.302 10 G CA -0.433 44.620 45.100 -0.077 0.000 0.887 10 G HN 1.207 nan 8.290 nan 0.000 0.521 11 L N 0.623 121.818 121.223 -0.046 0.000 2.290 11 L HA 0.781 5.121 4.340 0.000 0.000 0.284 11 L C -0.085 176.790 176.870 0.009 0.000 1.078 11 L CA -0.444 54.393 54.840 -0.005 0.000 0.815 11 L CB 1.087 43.165 42.059 0.032 0.000 1.162 11 L HN 0.641 nan 8.230 nan 0.000 0.435 12 V N 4.452 124.379 119.914 0.022 0.000 3.007 12 V HA 0.487 4.607 4.120 0.000 0.000 0.311 12 V C -0.591 175.527 176.094 0.040 0.000 1.120 12 V CA -0.890 61.416 62.300 0.010 0.000 0.980 12 V CB 1.906 33.712 31.823 -0.028 0.000 1.033 12 V HN 0.830 nan 8.190 nan 0.000 0.429 13 Q N 2.321 122.140 119.800 0.031 0.000 2.227 13 Q HA 0.595 4.935 4.340 0.000 0.000 0.245 13 Q C -2.770 173.247 176.000 0.028 0.000 0.926 13 Q CA -1.973 53.853 55.803 0.039 0.000 0.895 13 Q CB 1.038 29.794 28.738 0.030 0.000 1.230 13 Q HN 0.412 nan 8.270 nan 0.000 0.450 14 P HA -0.105 nan 4.420 nan 0.000 0.265 14 P C -0.617 176.694 177.300 0.018 0.000 1.187 14 P CA 0.167 63.285 63.100 0.030 0.000 0.766 14 P CB 0.419 32.138 31.700 0.031 0.000 0.820 15 R N -0.839 119.671 120.500 0.018 0.000 3.840 15 R HA -0.123 4.217 4.340 0.000 0.000 0.464 15 R C 0.856 177.154 176.300 -0.003 0.000 0.986 15 R CA 1.268 57.374 56.100 0.009 0.000 1.305 15 R CB -2.867 27.437 30.300 0.006 0.000 1.950 15 R HN 0.698 nan 8.270 nan 0.000 0.526 16 G N 0.427 109.223 108.800 -0.007 0.000 2.535 16 G HA2 0.512 4.472 3.960 0.000 0.000 0.282 16 G HA3 0.512 4.472 3.960 0.000 0.000 0.282 16 G C -0.065 174.806 174.900 -0.049 0.000 1.350 16 G CA 0.423 45.507 45.100 -0.025 0.000 1.039 16 G HN 0.339 nan 8.290 nan 0.000 0.509 17 S N -1.724 113.931 115.700 -0.075 0.000 2.569 17 S HA 0.738 5.208 4.470 0.000 0.000 0.280 17 S C -1.232 173.279 174.600 -0.149 0.000 1.111 17 S CA -0.711 57.416 58.200 -0.121 0.000 0.887 17 S CB 2.055 65.187 63.200 -0.113 0.000 1.095 17 S HN 0.966 nan 8.310 nan 0.000 0.476 18 L N 0.760 121.850 121.223 -0.222 0.000 2.415 18 L HA 0.773 5.113 4.340 0.000 0.000 0.256 18 L C -1.480 175.213 176.870 -0.295 0.000 1.010 18 L CA -0.463 54.238 54.840 -0.232 0.000 0.826 18 L CB 2.203 44.114 42.059 -0.246 0.000 1.405 18 L HN 1.000 nan 8.230 nan 0.000 0.410 19 K N 3.703 123.957 120.400 -0.242 0.000 2.579 19 K HA 0.593 4.913 4.320 0.000 0.000 0.250 19 K C -1.791 174.698 176.600 -0.185 0.000 0.952 19 K CA -0.513 55.635 56.287 -0.231 0.000 0.857 19 K CB 0.985 33.388 32.500 -0.162 0.000 1.123 19 K HN 0.682 nan 8.250 nan 0.000 0.433 20 L N 2.671 123.733 121.223 -0.267 0.000 2.399 20 L HA 0.456 4.796 4.340 0.000 0.000 0.266 20 L C 0.230 177.150 176.870 0.084 0.000 1.114 20 L CA -0.600 54.128 54.840 -0.187 0.000 0.804 20 L CB 1.606 43.368 42.059 -0.496 0.000 1.146 20 L HN 0.786 nan 8.230 nan 0.000 0.451 21 S N 0.749 116.570 115.700 0.203 0.000 2.595 21 S HA 0.637 5.107 4.470 0.000 0.000 0.281 21 S C -1.102 173.627 174.600 0.215 0.000 1.117 21 S CA -0.798 57.556 58.200 0.257 0.000 0.873 21 S CB 2.021 65.379 63.200 0.264 0.000 1.108 21 S HN 0.722 nan 8.310 nan 0.000 0.477 22 c N 2.018 120.640 118.600 0.037 0.000 2.609 22 c HA 0.879 5.449 4.570 0.000 0.000 0.313 22 c C -0.184 173.803 174.090 -0.171 0.000 1.175 22 c CA 0.076 56.386 56.329 -0.031 0.000 1.434 22 c CB 0.378 42.816 42.510 -0.121 0.000 2.005 22 c HN 1.299 nan 8.230 nan 0.000 0.471 23 A N 4.069 126.816 122.820 -0.121 0.000 2.287 23 A HA 0.849 5.169 4.320 0.000 0.000 0.317 23 A C -0.101 177.398 177.584 -0.141 0.000 1.220 23 A CA 0.012 51.947 52.037 -0.171 0.000 0.835 23 A CB 0.775 19.713 19.000 -0.103 0.000 1.180 23 A HN 1.748 nan 8.150 nan 0.000 0.500 24 A N 2.107 124.783 122.820 -0.240 0.000 2.325 24 A HA 0.894 5.214 4.320 0.000 0.000 0.333 24 A C 0.148 177.659 177.584 -0.121 0.000 1.155 24 A CA -0.388 51.600 52.037 -0.081 0.000 0.814 24 A CB 1.066 20.031 19.000 -0.058 0.000 1.206 24 A HN 1.024 nan 8.150 nan 0.000 0.482 25 S N -1.134 114.597 115.700 0.052 0.000 2.588 25 S HA 0.661 5.131 4.470 0.000 0.000 0.269 25 S C 0.433 175.128 174.600 0.157 0.000 1.157 25 S CA 0.256 58.455 58.200 -0.001 0.000 0.824 25 S CB 1.655 64.848 63.200 -0.013 0.000 1.126 25 S HN 2.467 nan 8.310 nan 0.000 0.464 26 G N 0.731 109.576 108.800 0.075 0.000 2.153 26 G HA2 -0.194 3.766 3.960 0.000 0.000 0.252 26 G HA3 -0.194 3.766 3.960 0.000 0.000 0.252 26 G C -0.175 174.870 174.900 0.241 0.000 0.994 26 G CA 0.983 46.149 45.100 0.111 0.000 0.698 26 G HN 1.537 nan 8.290 nan 0.000 0.521 27 F N -3.038 116.890 119.950 -0.037 0.000 2.770 27 F HA 0.621 5.148 4.527 0.000 0.000 0.313 27 F C -0.014 175.812 175.800 0.043 0.000 1.154 27 F CA -0.796 57.200 58.000 -0.008 0.000 0.923 27 F CB 0.409 39.393 39.000 -0.026 0.000 1.301 27 F HN 0.373 nan 8.300 nan 0.000 0.449 28 T N 0.521 115.080 114.554 0.009 0.000 2.855 28 T HA 0.156 4.506 4.350 0.000 0.000 0.290 28 T C 0.483 175.080 174.700 -0.172 0.000 0.941 28 T CA -0.294 61.749 62.100 -0.094 0.000 1.030 28 T CB -0.079 68.799 68.868 0.017 0.000 0.935 28 T HN 0.649 nan 8.240 nan 0.000 0.564 29 F N 4.144 123.730 119.950 -0.606 0.000 2.126 29 F HA -0.183 4.344 4.527 0.000 0.000 0.299 29 F C 2.094 177.834 175.800 -0.100 0.000 1.096 29 F CA 1.805 59.519 58.000 -0.477 0.000 1.255 29 F CB -0.241 38.472 39.000 -0.477 0.000 0.997 29 F HN 0.631 nan 8.300 nan 0.000 0.479 30 N N -0.365 118.311 118.700 -0.039 0.000 2.519 30 N HA -0.167 4.573 4.740 0.000 0.000 0.186 30 N C 1.283 176.765 175.510 -0.047 0.000 1.062 30 N CA 1.766 54.798 53.050 -0.031 0.000 0.910 30 N CB -1.260 37.259 38.487 0.053 0.000 0.958 30 N HN 0.487 nan 8.380 nan 0.000 0.445 31 T N -3.347 111.186 114.554 -0.035 0.000 3.034 31 T HA 0.109 4.459 4.350 0.000 0.000 0.248 31 T C 0.350 175.065 174.700 0.026 0.000 1.040 31 T CA -0.126 61.983 62.100 0.015 0.000 1.107 31 T CB 0.189 69.086 68.868 0.048 0.000 0.932 31 T HN -0.032 nan 8.240 nan 0.000 0.474 32 D N 1.956 122.362 120.400 0.011 0.000 2.348 32 D HA 0.624 5.264 4.640 0.000 0.000 0.249 32 D C -0.242 176.027 176.300 -0.052 0.000 1.110 32 D CA -0.439 53.579 54.000 0.030 0.000 0.967 32 D CB 1.253 42.146 40.800 0.156 0.000 1.139 32 D HN 0.420 nan 8.370 nan 0.000 0.466 33 A N 1.234 124.037 122.820 -0.027 0.000 2.310 33 A HA 0.579 4.899 4.320 0.000 0.000 0.299 33 A C -0.229 177.328 177.584 -0.045 0.000 1.147 33 A CA -0.517 51.501 52.037 -0.032 0.000 0.818 33 A CB 0.484 19.466 19.000 -0.029 0.000 1.096 33 A HN 0.395 nan 8.150 nan 0.000 0.495 34 M N 2.162 121.737 119.600 -0.042 0.000 2.535 34 M HA 0.423 4.903 4.480 0.000 0.000 0.314 34 M C -0.433 175.840 176.300 -0.045 0.000 1.153 34 M CA -0.332 54.933 55.300 -0.059 0.000 0.924 34 M CB 1.597 34.173 32.600 -0.039 0.000 1.710 34 M HN 0.788 nan 8.290 nan 0.000 0.451 35 N N 0.412 119.040 118.700 -0.119 0.000 2.577 35 N HA 0.592 5.332 4.740 0.000 0.000 0.285 35 N C -1.764 173.647 175.510 -0.165 0.000 1.309 35 N CA -0.457 52.589 53.050 -0.006 0.000 0.798 35 N CB 2.397 40.933 38.487 0.081 0.000 1.463 35 N HN 0.567 nan 8.380 nan 0.000 0.518 36 W N 0.726 122.079 121.300 0.089 0.000 2.830 36 W HA 0.497 5.157 4.660 0.000 0.000 0.335 36 W C -0.981 175.573 176.519 0.059 0.000 1.043 36 W CA -0.561 56.844 57.345 0.100 0.000 1.239 36 W CB 1.528 31.076 29.460 0.148 0.000 1.378 36 W HN 0.002 nan 8.180 nan 0.000 0.456 37 V N 4.425 124.564 119.914 0.375 0.000 2.680 37 V HA 0.635 4.755 4.120 0.000 0.000 0.309 37 V C -0.140 176.158 176.094 0.340 0.000 1.052 37 V CA -1.201 61.289 62.300 0.317 0.000 0.908 37 V CB 1.834 33.847 31.823 0.318 0.000 1.001 37 V HN 0.574 nan 8.190 nan 0.000 0.431 38 R N 3.053 123.625 120.500 0.120 0.000 2.854 38 R HA 0.781 5.121 4.340 0.000 0.000 0.271 38 R C -1.125 175.173 176.300 -0.004 0.000 0.996 38 R CA -0.914 55.078 56.100 -0.180 0.000 0.961 38 R CB 2.359 32.194 30.300 -0.775 0.000 1.182 38 R HN 0.653 nan 8.270 nan 0.000 0.479 39 Q N 1.660 121.428 119.800 -0.054 0.000 2.320 39 Q HA 0.456 4.796 4.340 0.000 0.000 0.268 39 Q C -1.228 174.759 176.000 -0.022 0.000 1.023 39 Q CA -0.585 55.249 55.803 0.052 0.000 0.744 39 Q CB 2.128 30.985 28.738 0.199 0.000 1.246 39 Q HN 0.823 nan 8.270 nan 0.000 0.462 40 A N 4.892 127.710 122.820 -0.003 0.000 2.407 40 A HA 0.450 4.770 4.320 0.000 0.000 0.248 40 A C -2.302 175.302 177.584 0.033 0.000 1.082 40 A CA -1.141 50.902 52.037 0.009 0.000 0.785 40 A CB -0.107 18.906 19.000 0.022 0.000 1.020 40 A HN 0.573 nan 8.150 nan 0.000 0.489 41 P HA 0.196 nan 4.420 nan 0.000 0.258 41 P C 0.775 178.110 177.300 0.059 0.000 1.187 41 P CA 2.108 65.243 63.100 0.058 0.000 0.767 41 P CB 0.294 32.040 31.700 0.078 0.000 0.770 42 G N 1.778 110.613 108.800 0.057 0.000 2.272 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.280 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.280 42 G C 0.012 174.940 174.900 0.047 0.000 1.067 42 G CA -0.088 45.044 45.100 0.053 0.000 0.902 42 G HN 0.471 nan 8.290 nan 0.000 0.500 43 K N -1.248 119.181 120.400 0.048 0.000 2.430 43 K HA 0.757 5.077 4.320 0.000 0.000 0.268 43 K C 0.859 177.490 176.600 0.051 0.000 1.043 43 K CA -0.130 56.185 56.287 0.046 0.000 0.899 43 K CB 1.003 33.530 32.500 0.044 0.000 1.472 43 K HN 0.435 nan 8.250 nan 0.000 0.451 44 G N 0.133 108.964 108.800 0.052 0.000 2.510 44 G HA2 0.524 4.484 3.960 0.000 0.000 0.280 44 G HA3 0.524 4.484 3.960 0.000 0.000 0.280 44 G C -0.349 174.602 174.900 0.086 0.000 1.386 44 G CA -0.628 44.507 45.100 0.057 0.000 1.047 44 G HN 0.271 nan 8.290 nan 0.000 0.527 45 L N -0.442 120.845 121.223 0.107 0.000 2.399 45 L HA 0.519 4.859 4.340 0.000 0.000 0.266 45 L C 0.271 177.241 176.870 0.168 0.000 1.114 45 L CA -0.337 54.607 54.840 0.172 0.000 0.804 45 L CB 1.390 43.582 42.059 0.222 0.000 1.146 45 L HN 0.613 nan 8.230 nan 0.000 0.451 46 E N 1.377 121.688 120.200 0.185 0.000 2.281 46 E HA 0.112 4.462 4.350 0.000 0.000 0.266 46 E C -1.626 175.099 176.600 0.208 0.000 0.893 46 E CA -0.774 55.727 56.400 0.168 0.000 0.798 46 E CB 1.092 30.842 29.700 0.085 0.000 1.245 46 E HN 0.497 nan 8.360 nan 0.000 0.410 47 W N 6.173 127.537 121.300 0.105 0.000 2.264 47 W HA 0.173 4.833 4.660 0.000 0.000 0.331 47 W C -0.385 176.206 176.519 0.121 0.000 1.364 47 W CA 0.075 57.483 57.345 0.104 0.000 1.253 47 W CB 0.935 30.433 29.460 0.064 0.000 1.215 47 W HN 0.402 nan 8.180 nan 0.000 0.561 48 V N 4.850 124.329 119.914 -0.724 0.000 2.599 48 V HA 0.463 4.584 4.120 0.000 0.000 0.237 48 V C 0.864 176.378 176.094 -0.967 0.000 1.081 48 V CA 1.033 62.963 62.300 -0.616 0.000 1.107 48 V CB -0.825 30.974 31.823 -0.040 0.000 0.808 48 V HN 0.742 nan 8.190 nan 0.000 0.486 49 A N -0.085 122.308 122.820 -0.711 0.000 2.602 49 A HA 0.869 5.189 4.320 0.000 0.000 0.290 49 A C -0.883 176.817 177.584 0.193 0.000 1.114 49 A CA -0.624 51.228 52.037 -0.309 0.000 0.683 49 A CB 1.972 20.994 19.000 0.036 0.000 1.281 49 A HN 0.273 nan 8.150 nan 0.000 0.416 50 R N 0.582 121.256 120.500 0.290 0.000 2.566 50 R HA 0.749 5.089 4.340 0.000 0.000 0.271 50 R C -2.017 174.396 176.300 0.189 0.000 1.071 50 R CA -0.437 55.879 56.100 0.360 0.000 0.915 50 R CB 1.446 32.076 30.300 0.551 0.000 1.228 50 R HN 0.936 nan 8.270 nan 0.000 0.449 51 I N 1.896 122.552 120.570 0.144 0.000 3.239 51 I HA 0.453 4.623 4.170 0.000 0.000 0.314 51 I C 1.056 177.250 176.117 0.128 0.000 1.126 51 I CA 0.228 61.591 61.300 0.104 0.000 0.973 51 I CB 2.096 40.147 38.000 0.084 0.000 1.252 51 I HN 0.903 nan 8.210 nan 0.000 0.463 52 G N 2.904 111.571 108.800 -0.222 0.000 2.445 52 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 52 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 52 G C 0.327 174.874 174.900 -0.589 0.000 0.998 52 G CA 1.594 46.489 45.100 -0.342 0.000 0.656 52 G HN 0.499 nan 8.290 nan 0.000 0.580 53 F N 0.495 120.374 119.950 -0.119 0.000 2.835 53 F HA 0.379 4.906 4.527 0.000 0.000 0.342 53 F C 0.828 176.577 175.800 -0.086 0.000 1.202 53 F CA -0.686 57.275 58.000 -0.064 0.000 1.240 53 F CB 0.219 39.218 39.000 -0.002 0.000 1.005 53 F HN 0.009 nan 8.300 nan 0.000 0.507 54 N N 0.688 119.320 118.700 -0.113 0.000 2.716 54 N HA -0.278 4.462 4.740 0.000 0.000 0.250 54 N C -0.323 175.173 175.510 -0.022 0.000 1.033 54 N CA 0.868 53.818 53.050 -0.166 0.000 0.727 54 N CB -1.714 36.742 38.487 -0.051 0.000 0.950 54 N HN 0.346 nan 8.380 nan 0.000 0.541 55 F N -3.095 116.898 119.950 0.072 0.000 3.048 55 F HA -0.291 4.236 4.527 0.000 0.000 0.269 55 F C 1.220 177.025 175.800 0.009 0.000 0.960 55 F CA 0.125 58.154 58.000 0.048 0.000 0.909 55 F CB -2.174 36.854 39.000 0.046 0.000 0.837 55 F HN 0.342 nan 8.300 nan 0.000 0.768 56 A N 0.676 123.586 122.820 0.149 0.000 2.492 56 A HA 0.491 4.811 4.320 0.000 0.000 0.254 56 A C 0.876 178.310 177.584 -0.250 0.000 1.091 56 A CA 0.603 52.608 52.037 -0.054 0.000 0.768 56 A CB 0.105 19.096 19.000 -0.014 0.000 1.028 56 A HN 0.590 nan 8.150 nan 0.000 0.498 57 T N 0.388 114.696 114.554 -0.411 0.000 2.888 57 T HA 0.724 5.074 4.350 0.000 0.000 0.284 57 T C -0.797 173.417 174.700 -0.809 0.000 1.017 57 T CA -0.464 61.362 62.100 -0.458 0.000 1.022 57 T CB 0.877 69.605 68.868 -0.233 0.000 1.013 57 T HN 0.430 nan 8.240 nan 0.000 0.465 58 Y N 0.189 120.368 120.300 -0.202 0.000 2.512 58 Y HA 0.652 5.202 4.550 0.000 0.000 0.348 58 Y C -0.971 174.786 175.900 -0.239 0.000 0.990 58 Y CA -1.314 56.768 58.100 -0.029 0.000 1.033 58 Y CB 1.933 40.517 38.460 0.206 0.000 1.259 58 Y HN 0.702 nan 8.280 nan 0.000 0.461 59 Y N 0.188 120.677 120.300 0.315 0.000 2.545 59 Y HA 0.736 5.286 4.550 0.000 0.000 0.348 59 Y C 0.146 176.040 175.900 -0.012 0.000 1.002 59 Y CA -1.613 56.498 58.100 0.018 0.000 1.039 59 Y CB 1.651 40.110 38.460 -0.001 0.000 1.271 59 Y HN 0.751 nan 8.280 nan 0.000 0.467 60 A N 1.021 123.749 122.820 -0.154 0.000 2.366 60 A HA 0.129 4.449 4.320 0.000 0.000 0.249 60 A C 0.886 178.493 177.584 0.039 0.000 1.084 60 A CA -0.098 51.922 52.037 -0.029 0.000 0.794 60 A CB 0.136 19.027 19.000 -0.182 0.000 1.034 60 A HN 0.913 nan 8.150 nan 0.000 0.491 61 D N 0.650 121.094 120.400 0.073 0.000 2.123 61 D HA -0.152 4.488 4.640 0.000 0.000 0.196 61 D C 2.263 178.549 176.300 -0.025 0.000 0.992 61 D CA 2.143 56.168 54.000 0.042 0.000 0.833 61 D CB -0.257 40.576 40.800 0.054 0.000 0.954 61 D HN 0.678 nan 8.370 nan 0.000 0.455 62 S N -0.414 115.255 115.700 -0.053 0.000 2.547 62 S HA -0.043 4.427 4.470 0.000 0.000 0.235 62 S C 1.708 176.183 174.600 -0.209 0.000 0.980 62 S CA 0.348 58.488 58.200 -0.100 0.000 0.941 62 S CB 0.333 63.483 63.200 -0.083 0.000 0.763 62 S HN 0.071 nan 8.310 nan 0.000 0.532 63 V N 0.119 119.869 119.914 -0.274 0.000 3.548 63 V HA 0.345 4.466 4.120 0.000 0.000 0.279 63 V C 0.916 176.785 176.094 -0.374 0.000 1.446 63 V CA -0.539 61.444 62.300 -0.529 0.000 1.023 63 V CB 0.074 31.445 31.823 -0.753 0.000 0.820 63 V HN 0.365 nan 8.190 nan 0.000 0.438 64 R N 0.859 121.243 120.500 -0.194 0.000 2.638 64 R HA -0.030 4.310 4.340 0.000 0.000 0.268 64 R C 0.806 176.983 176.300 -0.204 0.000 1.006 64 R CA 1.168 57.161 56.100 -0.179 0.000 1.088 64 R CB 0.105 30.389 30.300 -0.027 0.000 0.950 64 R HN 0.363 nan 8.270 nan 0.000 0.419 65 D N 1.138 121.369 120.400 -0.283 0.000 2.978 65 D HA -0.215 4.425 4.640 0.000 0.000 0.205 65 D C 0.627 176.856 176.300 -0.120 0.000 1.093 65 D CA 1.942 55.833 54.000 -0.181 0.000 1.006 65 D CB -0.408 40.335 40.800 -0.094 0.000 1.116 65 D HN 0.691 nan 8.370 nan 0.000 0.419 66 R N -1.407 119.038 120.500 -0.092 0.000 2.287 66 R HA 0.232 4.572 4.340 0.000 0.000 0.197 66 R C 0.334 176.806 176.300 0.287 0.000 0.900 66 R CA 0.149 56.294 56.100 0.076 0.000 1.052 66 R CB 0.576 30.936 30.300 0.101 0.000 1.117 66 R HN -0.017 nan 8.270 nan 0.000 0.568 67 F N 0.242 120.048 119.950 -0.239 0.000 2.497 67 F HA 0.443 4.970 4.527 0.000 0.000 0.331 67 F C 0.192 175.860 175.800 -0.220 0.000 1.060 67 F CA -1.119 56.768 58.000 -0.189 0.000 0.989 67 F CB 1.980 40.921 39.000 -0.098 0.000 1.245 67 F HN -0.342 nan 8.300 nan 0.000 0.486 68 T N 3.024 117.647 114.554 0.116 0.000 3.078 68 T HA 0.346 4.696 4.350 0.000 0.000 0.328 68 T C -0.534 174.324 174.700 0.264 0.000 0.987 68 T CA -0.303 61.910 62.100 0.187 0.000 1.049 68 T CB 0.651 69.552 68.868 0.055 0.000 1.011 68 T HN 0.484 nan 8.240 nan 0.000 0.463 69 I N 3.742 124.581 120.570 0.448 0.000 2.519 69 I HA 0.641 4.811 4.170 0.000 0.000 0.287 69 I C 0.261 176.532 176.117 0.257 0.000 1.047 69 I CA 0.481 61.990 61.300 0.348 0.000 1.381 69 I CB 0.555 38.758 38.000 0.337 0.000 1.417 69 I HN 0.748 nan 8.210 nan 0.000 0.540 70 S N 6.628 122.489 115.700 0.268 0.000 2.672 70 S HA 0.803 5.273 4.470 0.000 0.000 0.271 70 S C -0.963 173.756 174.600 0.198 0.000 1.171 70 S CA -1.053 57.250 58.200 0.171 0.000 0.817 70 S CB 1.991 65.286 63.200 0.158 0.000 1.150 70 S HN 0.925 nan 8.310 nan 0.000 0.478 71 R N -0.313 120.233 120.500 0.078 0.000 2.692 71 R HA 0.737 5.077 4.340 0.000 0.000 0.269 71 R C -2.366 173.984 176.300 0.084 0.000 1.030 71 R CA -0.742 55.423 56.100 0.108 0.000 0.882 71 R CB 1.196 31.559 30.300 0.104 0.000 1.250 71 R HN 0.531 nan 8.270 nan 0.000 0.465 72 D N 0.587 121.085 120.400 0.165 0.000 2.375 72 D HA 0.183 4.823 4.640 0.000 0.000 0.259 72 D C -0.407 176.005 176.300 0.188 0.000 1.235 72 D CA -0.357 53.730 54.000 0.145 0.000 0.924 72 D CB 1.262 42.164 40.800 0.170 0.000 1.143 72 D HN 0.560 nan 8.370 nan 0.000 0.529 73 D N 0.885 121.453 120.400 0.280 0.000 2.265 73 D HA -0.114 4.526 4.640 0.000 0.000 0.208 73 D C 1.557 177.966 176.300 0.181 0.000 0.977 73 D CA 0.794 55.013 54.000 0.365 0.000 0.871 73 D CB 0.430 41.407 40.800 0.296 0.000 0.925 73 D HN 0.298 nan 8.370 nan 0.000 0.485 74 S N 0.292 116.058 115.700 0.109 0.000 2.402 74 S HA -0.083 4.387 4.470 0.000 0.000 0.229 74 S C 1.650 176.250 174.600 -0.001 0.000 1.021 74 S CA 0.777 59.009 58.200 0.052 0.000 0.974 74 S CB 0.131 63.362 63.200 0.052 0.000 0.800 74 S HN 0.234 nan 8.310 nan 0.000 0.484 75 Q N 0.248 120.029 119.800 -0.033 0.000 2.247 75 Q HA 0.336 4.676 4.340 0.000 0.000 0.211 75 Q C 0.007 175.859 176.000 -0.246 0.000 0.861 75 Q CA 0.002 55.747 55.803 -0.096 0.000 0.949 75 Q CB 0.558 29.265 28.738 -0.050 0.000 1.115 75 Q HN 0.402 nan 8.270 nan 0.000 0.507 76 S N 0.850 116.326 115.700 -0.373 0.000 3.682 76 S HA -0.138 4.332 4.470 0.000 0.000 0.354 76 S C 0.048 173.970 174.600 -1.129 0.000 1.034 76 S CA 0.626 58.248 58.200 -0.962 0.000 1.084 76 S CB -0.805 62.019 63.200 -0.626 0.000 0.903 76 S HN 0.330 nan 8.310 nan 0.000 0.470 77 M N 0.746 119.865 119.600 -0.801 0.000 2.364 77 M HA 0.621 5.101 4.480 0.000 0.000 0.334 77 M C -0.331 175.600 176.300 -0.615 0.000 1.107 77 M CA -0.577 54.328 55.300 -0.658 0.000 0.988 77 M CB 1.590 33.894 32.600 -0.493 0.000 1.673 77 M HN 0.326 nan 8.290 nan 0.000 0.441 78 L N 3.448 124.351 121.223 -0.534 0.000 2.346 78 L HA 0.682 5.022 4.340 0.000 0.000 0.274 78 L C -1.772 174.920 176.870 -0.297 0.000 1.007 78 L CA -0.182 54.528 54.840 -0.217 0.000 0.818 78 L CB 1.549 43.585 42.059 -0.038 0.000 1.284 78 L HN 0.532 nan 8.230 nan 0.000 0.424 79 Y N 4.152 124.670 120.300 0.363 0.000 2.602 79 Y HA 0.748 5.298 4.550 0.000 0.000 0.342 79 Y C -0.968 175.124 175.900 0.320 0.000 1.029 79 Y CA -1.000 57.286 58.100 0.310 0.000 1.080 79 Y CB 1.898 40.425 38.460 0.112 0.000 1.284 79 Y HN 0.485 nan 8.280 nan 0.000 0.485 80 L N 2.385 123.662 121.223 0.091 0.000 2.573 80 L HA 0.434 4.774 4.340 0.000 0.000 0.260 80 L C -1.256 175.388 176.870 -0.376 0.000 0.997 80 L CA -0.566 54.071 54.840 -0.338 0.000 0.890 80 L CB 1.320 42.643 42.059 -1.227 0.000 1.179 80 L HN 0.656 nan 8.230 nan 0.000 0.439 81 Q N 4.505 124.157 119.800 -0.247 0.000 2.314 81 Q HA 0.591 4.931 4.340 0.000 0.000 0.257 81 Q C -1.254 174.447 176.000 -0.499 0.000 0.975 81 Q CA 0.462 56.089 55.803 -0.294 0.000 0.933 81 Q CB 0.948 29.588 28.738 -0.163 0.000 1.195 81 Q HN 0.674 nan 8.270 nan 0.000 0.426 82 M N 4.010 123.220 119.600 -0.650 0.000 2.227 82 M HA 0.480 4.960 4.480 0.000 0.000 0.335 82 M C -0.860 175.191 176.300 -0.414 0.000 1.053 82 M CA -0.623 54.109 55.300 -0.947 0.000 0.973 82 M CB 1.592 33.480 32.600 -1.188 0.000 1.623 82 M HN 0.524 nan 8.290 nan 0.000 0.434 83 N N 1.238 119.816 118.700 -0.204 0.000 2.380 83 N HA 0.459 5.200 4.740 0.000 0.000 0.290 83 N C -0.804 174.721 175.510 0.024 0.000 1.236 83 N CA -0.646 52.360 53.050 -0.074 0.000 0.780 83 N CB 1.013 39.467 38.487 -0.054 0.000 1.438 83 N HN 0.555 nan 8.380 nan 0.000 0.491 84 N N -0.411 118.294 118.700 0.009 0.000 2.714 84 N HA -0.185 4.555 4.740 0.000 0.000 0.252 84 N C -0.986 174.564 175.510 0.065 0.000 1.014 84 N CA 0.422 53.490 53.050 0.030 0.000 0.735 84 N CB -1.354 37.151 38.487 0.030 0.000 0.924 84 N HN 0.489 nan 8.380 nan 0.000 0.540 85 L N -0.503 120.752 121.223 0.053 0.000 2.559 85 L HA -0.029 4.311 4.340 0.000 0.000 0.282 85 L C 1.049 177.964 176.870 0.073 0.000 1.232 85 L CA 0.892 55.782 54.840 0.083 0.000 0.885 85 L CB 0.323 42.398 42.059 0.028 0.000 1.131 85 L HN 0.154 nan 8.230 nan 0.000 0.498 86 K N 0.842 121.298 120.400 0.093 0.000 2.281 86 K HA 0.314 4.634 4.320 0.000 0.000 0.242 86 K C 0.742 177.388 176.600 0.077 0.000 0.971 86 K CA -0.735 55.593 56.287 0.067 0.000 0.834 86 K CB 1.875 34.406 32.500 0.052 0.000 1.181 86 K HN 0.416 nan 8.250 nan 0.000 0.435 87 T N 1.066 115.659 114.554 0.065 0.000 2.929 87 T HA -0.111 4.239 4.350 0.000 0.000 0.271 87 T C 0.994 175.742 174.700 0.080 0.000 1.085 87 T CA 1.414 63.559 62.100 0.075 0.000 1.125 87 T CB -0.117 68.790 68.868 0.066 0.000 0.874 87 T HN 0.514 nan 8.240 nan 0.000 0.494 88 E N 1.481 121.721 120.200 0.067 0.000 2.153 88 E HA -0.094 4.256 4.350 0.000 0.000 0.194 88 E C 1.622 178.272 176.600 0.083 0.000 0.988 88 E CA 0.827 57.263 56.400 0.060 0.000 0.811 88 E CB -0.227 29.495 29.700 0.036 0.000 0.746 88 E HN 0.452 nan 8.360 nan 0.000 0.466 89 D N 0.392 120.867 120.400 0.124 0.000 2.371 89 D HA -0.034 4.606 4.640 0.000 0.000 0.234 89 D C -0.078 176.373 176.300 0.250 0.000 1.049 89 D CA 0.486 54.618 54.000 0.220 0.000 0.907 89 D CB -0.278 40.711 40.800 0.314 0.000 0.891 89 D HN 0.048 nan 8.370 nan 0.000 0.531 90 T N 0.589 115.239 114.554 0.160 0.000 2.901 90 T HA 0.482 4.832 4.350 0.000 0.000 0.301 90 T C 0.728 175.497 174.700 0.116 0.000 1.012 90 T CA 0.223 62.412 62.100 0.148 0.000 1.135 90 T CB 1.467 70.403 68.868 0.113 0.000 0.936 90 T HN 0.315 nan 8.240 nan 0.000 0.539 91 G N 1.716 110.587 108.800 0.118 0.000 2.356 91 G HA2 0.299 4.259 3.960 0.000 0.000 0.288 91 G HA3 0.299 4.259 3.960 0.000 0.000 0.288 91 G C -1.676 173.218 174.900 -0.009 0.000 1.302 91 G CA -1.073 44.029 45.100 0.002 0.000 0.887 91 G HN 0.712 nan 8.290 nan 0.000 0.521 92 I N 0.384 120.863 120.570 -0.153 0.000 2.392 92 I HA 0.448 4.618 4.170 0.000 0.000 0.295 92 I C -0.866 175.005 176.117 -0.410 0.000 0.985 92 I CA -0.702 60.468 61.300 -0.217 0.000 1.221 92 I CB 1.451 39.232 38.000 -0.364 0.000 1.366 92 I HN 0.373 nan 8.210 nan 0.000 0.467 93 Y N 5.188 125.368 120.300 -0.199 0.000 2.331 93 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 93 Y C -0.645 175.293 175.900 0.064 0.000 0.992 93 Y CA -0.512 57.592 58.100 0.006 0.000 1.121 93 Y CB 1.143 39.626 38.460 0.039 0.000 1.184 93 Y HN 0.324 nan 8.280 nan 0.000 0.469 94 Y N 1.375 121.975 120.300 0.501 0.000 2.377 94 Y HA 0.436 4.986 4.550 0.000 0.000 0.339 94 Y C -0.078 175.990 175.900 0.279 0.000 1.011 94 Y CA -1.000 57.345 58.100 0.408 0.000 1.093 94 Y CB 1.481 40.226 38.460 0.475 0.000 1.201 94 Y HN 0.595 nan 8.280 nan 0.000 0.455 95 c N 4.626 123.331 118.600 0.176 0.000 2.325 95 c HA 0.787 5.357 4.570 0.000 0.000 0.347 95 c C -0.556 173.399 174.090 -0.225 0.000 1.263 95 c CA -0.345 55.743 56.329 -0.402 0.000 1.806 95 c CB -1.370 40.904 42.510 -0.394 0.000 2.405 95 c HN 0.616 nan 8.230 nan 0.000 0.537 96 V N 7.921 127.613 119.914 -0.371 0.000 2.525 96 V HA 0.485 4.605 4.120 0.000 0.000 0.299 96 V C 0.080 175.983 176.094 -0.319 0.000 1.034 96 V CA -0.614 61.419 62.300 -0.445 0.000 0.863 96 V CB 1.392 32.678 31.823 -0.894 0.000 0.999 96 V HN 0.880 nan 8.190 nan 0.000 0.423 97 R N 2.845 123.210 120.500 -0.226 0.000 2.389 97 R HA 0.590 4.930 4.340 0.000 0.000 0.295 97 R C 0.117 176.311 176.300 -0.177 0.000 1.075 97 R CA 0.217 56.226 56.100 -0.152 0.000 1.005 97 R CB 1.135 31.313 30.300 -0.203 0.000 0.987 97 R HN 0.963 nan 8.270 nan 0.000 0.452 98 G N 5.178 113.899 108.800 -0.132 0.000 2.562 98 G HA2 0.166 4.126 3.960 0.000 0.000 0.298 98 G HA3 0.166 4.126 3.960 0.000 0.000 0.298 98 G C -0.738 174.103 174.900 -0.099 0.000 1.499 98 G CA -0.715 44.305 45.100 -0.134 0.000 1.036 98 G HN 0.577 nan 8.290 nan 0.000 0.543 99 R N 1.683 122.137 120.500 -0.076 0.000 2.640 99 R HA 0.075 4.415 4.340 0.000 0.000 0.270 99 R C -0.332 175.910 176.300 -0.096 0.000 1.024 99 R CA -0.172 55.891 56.100 -0.061 0.000 1.085 99 R CB 0.850 31.133 30.300 -0.029 0.000 0.963 99 R HN 0.448 nan 8.270 nan 0.000 0.426 100 D N 1.475 121.803 120.400 -0.119 0.000 2.487 100 D HA 0.001 4.641 4.640 0.000 0.000 0.243 100 D C 1.299 177.515 176.300 -0.140 0.000 1.154 100 D CA 1.523 55.418 54.000 -0.176 0.000 0.876 100 D CB 1.015 41.646 40.800 -0.282 0.000 1.161 100 D HN 0.831 nan 8.370 nan 0.000 0.478 101 G N 2.728 111.439 108.800 -0.147 0.000 2.268 101 G HA2 -0.303 3.657 3.960 0.000 0.000 0.240 101 G HA3 -0.303 3.657 3.960 0.000 0.000 0.240 101 G C 0.673 175.517 174.900 -0.094 0.000 1.010 101 G CA 0.580 45.611 45.100 -0.114 0.000 0.618 101 G HN 0.568 nan 8.290 nan 0.000 0.516 102 E N 0.175 120.321 120.200 -0.090 0.000 3.349 102 E HA 0.736 5.086 4.350 0.000 0.000 0.412 102 E C 0.828 177.376 176.600 -0.086 0.000 0.363 102 E CA 0.398 56.753 56.400 -0.075 0.000 2.411 102 E CB 0.872 30.535 29.700 -0.062 0.000 2.217 102 E HN 1.047 nan 8.360 nan 0.000 0.453 103 A N -0.104 122.667 122.820 -0.082 0.000 2.567 103 A HA 0.527 4.847 4.320 0.000 0.000 0.289 103 A C -1.172 176.359 177.584 -0.088 0.000 1.177 103 A CA -0.762 51.228 52.037 -0.079 0.000 0.694 103 A CB 0.988 19.957 19.000 -0.053 0.000 1.292 103 A HN 0.457 nan 8.150 nan 0.000 0.425 104 M N 1.943 121.503 119.600 -0.066 0.000 2.264 104 M HA 0.128 4.608 4.480 0.000 0.000 0.340 104 M C 0.002 176.274 176.300 -0.047 0.000 1.420 104 M CA -0.311 54.921 55.300 -0.113 0.000 1.254 104 M CB 0.117 32.605 32.600 -0.188 0.000 1.575 104 M HN 0.782 nan 8.290 nan 0.000 0.452 105 D N 2.335 122.645 120.400 -0.149 0.000 2.088 105 D HA -0.087 4.553 4.640 0.000 0.000 0.196 105 D C -0.377 175.662 176.300 -0.436 0.000 0.983 105 D CA 1.828 55.649 54.000 -0.299 0.000 0.846 105 D CB 0.217 40.881 40.800 -0.227 0.000 0.992 105 D HN 0.411 nan 8.370 nan 0.000 0.448 106 Y N -1.641 118.625 120.300 -0.056 0.000 2.393 106 Y HA 0.390 4.940 4.550 0.000 0.000 0.341 106 Y C -0.509 175.412 175.900 0.034 0.000 0.988 106 Y CA -1.060 57.061 58.100 0.034 0.000 1.078 106 Y CB 1.338 39.732 38.460 -0.111 0.000 1.203 106 Y HN -0.095 nan 8.280 nan 0.000 0.453 107 W N 0.784 122.113 121.300 0.049 0.000 2.706 107 W HA 0.709 5.369 4.660 -0.000 0.000 0.346 107 W C 0.396 176.962 176.519 0.079 0.000 1.071 107 W CA -1.205 56.151 57.345 0.019 0.000 1.206 107 W CB 1.235 30.630 29.460 -0.108 0.000 1.413 107 W HN 0.679 nan 8.180 nan 0.000 0.542 108 G N 0.526 109.538 108.800 0.354 0.000 2.509 108 G HA2 0.257 4.217 3.960 0.000 0.000 0.269 108 G HA3 0.257 4.217 3.960 0.000 0.000 0.269 108 G C 0.153 175.264 174.900 0.351 0.000 1.416 108 G CA -0.198 45.073 45.100 0.284 0.000 1.052 108 G HN 0.456 nan 8.290 nan 0.000 0.542 109 Q N -0.784 119.182 119.800 0.278 0.000 2.163 109 Q HA 0.369 4.709 4.340 0.000 0.000 0.198 109 Q C 1.187 177.389 176.000 0.337 0.000 0.954 109 Q CA 1.032 56.992 55.803 0.262 0.000 0.851 109 Q CB -0.045 28.786 28.738 0.156 0.000 0.928 109 Q HN 1.216 nan 8.270 nan 0.000 0.459 110 G N -0.829 108.138 108.800 0.278 0.000 2.587 110 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 110 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 110 G C -0.873 174.062 174.900 0.059 0.000 1.236 110 G CA -0.435 44.715 45.100 0.083 0.000 0.820 110 G HN 0.089 nan 8.290 nan 0.000 0.645 111 T N 0.471 115.053 114.554 0.048 0.000 2.881 111 T HA 0.705 5.055 4.350 0.000 0.000 0.290 111 T C 0.462 175.188 174.700 0.044 0.000 1.000 111 T CA 0.468 62.599 62.100 0.051 0.000 0.978 111 T CB 1.043 69.954 68.868 0.073 0.000 0.997 111 T HN 1.034 nan 8.240 nan 0.000 0.443 112 T N 5.729 120.288 114.554 0.008 0.000 2.907 112 T HA 0.510 4.860 4.350 0.000 0.000 0.298 112 T C -0.533 174.179 174.700 0.020 0.000 1.017 112 T CA -0.688 61.420 62.100 0.014 0.000 1.118 112 T CB 0.645 69.496 68.868 -0.027 0.000 0.948 112 T HN 0.487 nan 8.240 nan 0.000 0.531 113 L N 2.916 124.182 121.223 0.071 0.000 2.438 113 L HA 0.541 4.881 4.340 0.000 0.000 0.270 113 L C -1.115 175.789 176.870 0.057 0.000 0.972 113 L CA -0.426 54.437 54.840 0.038 0.000 0.831 113 L CB 1.921 43.994 42.059 0.023 0.000 1.273 113 L HN 0.666 nan 8.230 nan 0.000 0.405 114 T N 4.388 118.950 114.554 0.013 0.000 2.812 114 T HA 0.547 4.897 4.350 0.000 0.000 0.282 114 T C -0.416 174.320 174.700 0.061 0.000 0.990 114 T CA -0.368 61.752 62.100 0.033 0.000 0.960 114 T CB 2.066 70.908 68.868 -0.043 0.000 0.948 114 T HN 0.362 nan 8.240 nan 0.000 0.438 115 V N 3.964 123.936 119.914 0.096 0.000 2.313 115 V HA 0.769 4.889 4.120 0.000 0.000 0.278 115 V C -0.090 176.080 176.094 0.127 0.000 1.017 115 V CA -0.510 61.846 62.300 0.094 0.000 0.823 115 V CB 0.591 32.465 31.823 0.085 0.000 1.010 115 V HN 1.103 nan 8.190 nan 0.000 0.443 116 S N 2.356 118.144 115.700 0.147 0.000 2.578 116 S HA 0.344 4.815 4.470 0.000 0.000 0.272 116 S C 0.254 174.927 174.600 0.122 0.000 1.145 116 S CA -0.010 58.284 58.200 0.157 0.000 0.835 116 S CB 1.756 65.126 63.200 0.282 0.000 1.104 116 S HN 0.703 nan 8.310 nan 0.000 0.458 117 S N 0.461 116.198 115.700 0.060 0.000 2.605 117 S HA 0.537 5.007 4.470 0.000 0.000 0.217 117 S C 0.995 175.594 174.600 -0.002 0.000 0.958 117 S CA 0.011 58.229 58.200 0.030 0.000 0.919 117 S CB -0.541 62.664 63.200 0.007 0.000 0.780 117 S HN 1.292 nan 8.310 nan 0.000 0.507 118 A N 2.399 125.195 122.820 -0.039 0.000 2.346 118 A HA 0.490 4.810 4.320 0.000 0.000 0.255 118 A C 0.411 177.980 177.584 -0.024 0.000 1.113 118 A CA -0.600 51.316 52.037 -0.202 0.000 0.798 118 A CB 0.223 18.766 19.000 -0.761 0.000 1.073 118 A HN 0.630 nan 8.150 nan 0.000 0.502 119 K N -0.333 120.035 120.400 -0.054 0.000 2.259 119 K HA 0.560 4.880 4.320 0.000 0.000 0.249 119 K C -0.931 175.811 176.600 0.236 0.000 0.942 119 K CA -0.508 55.834 56.287 0.092 0.000 0.816 119 K CB 1.172 33.692 32.500 0.034 0.000 1.155 119 K HN 0.372 nan 8.250 nan 0.000 0.428 120 T N 2.349 117.058 114.554 0.259 0.000 2.829 120 T HA 0.071 4.421 4.350 0.000 0.000 0.293 120 T C -0.512 174.334 174.700 0.243 0.000 0.970 120 T CA 0.235 62.520 62.100 0.308 0.000 1.168 120 T CB 0.146 69.142 68.868 0.214 0.000 0.911 120 T HN 0.533 nan 8.240 nan 0.000 0.535 121 T N 6.870 121.596 114.554 0.286 0.000 2.840 121 T HA 0.414 4.764 4.350 0.000 0.000 0.287 121 T C -2.523 172.246 174.700 0.115 0.000 0.991 121 T CA -1.363 60.840 62.100 0.171 0.000 0.964 121 T CB 1.696 70.647 68.868 0.139 0.000 0.954 121 T HN 0.215 nan 8.240 nan 0.000 0.438 122 P HA 0.207 nan 4.420 nan 0.000 0.269 122 P C -2.416 174.839 177.300 -0.075 0.000 1.209 122 P CA -1.134 61.958 63.100 -0.014 0.000 0.776 122 P CB -0.063 31.651 31.700 0.023 0.000 0.876 123 P HA 0.161 nan 4.420 nan 0.000 0.279 123 P C -0.978 176.246 177.300 -0.127 0.000 1.252 123 P CA -0.284 62.752 63.100 -0.106 0.000 0.811 123 P CB 0.881 32.416 31.700 -0.275 0.000 1.035 124 S N 0.614 116.222 115.700 -0.154 0.000 2.566 124 S HA 0.316 4.787 4.470 0.000 0.000 0.324 124 S C -0.062 174.209 174.600 -0.549 0.000 1.081 124 S CA -0.615 57.373 58.200 -0.353 0.000 1.105 124 S CB 0.546 63.529 63.200 -0.362 0.000 0.981 124 S HN 0.177 nan 8.310 nan 0.000 0.464 125 V N 4.793 124.433 119.914 -0.458 0.000 2.406 125 V HA 0.339 4.459 4.120 0.000 0.000 0.272 125 V C -0.933 174.941 176.094 -0.366 0.000 1.043 125 V CA -0.417 61.679 62.300 -0.341 0.000 0.915 125 V CB -0.256 31.450 31.823 -0.196 0.000 0.988 125 V HN 0.802 nan 8.190 nan 0.000 0.466 126 Y N 6.363 126.678 120.300 0.026 0.000 2.328 126 Y HA 0.434 4.984 4.550 0.000 0.000 0.336 126 Y C -2.095 173.836 175.900 0.053 0.000 0.960 126 Y CA -2.801 55.321 58.100 0.036 0.000 1.134 126 Y CB 2.352 40.837 38.460 0.042 0.000 1.166 126 Y HN 0.452 nan 8.280 nan 0.000 0.464 127 P HA 0.085 nan 4.420 nan 0.000 0.282 127 P C -0.959 176.442 177.300 0.169 0.000 1.262 127 P CA -0.266 62.936 63.100 0.170 0.000 0.773 127 P CB 1.399 33.178 31.700 0.131 0.000 0.879 128 L N 3.949 125.283 121.223 0.185 0.000 2.259 128 L HA 0.507 4.847 4.340 0.000 0.000 0.288 128 L C 0.648 177.593 176.870 0.125 0.000 1.051 128 L CA -0.308 54.618 54.840 0.143 0.000 0.824 128 L CB 0.268 42.416 42.059 0.149 0.000 1.206 128 L HN 0.420 nan 8.230 nan 0.000 0.429 129 A N 4.968 127.843 122.820 0.092 0.000 2.337 129 A HA 0.915 5.235 4.320 0.000 0.000 0.329 129 A C -2.044 175.570 177.584 0.050 0.000 1.146 129 A CA -1.131 50.950 52.037 0.073 0.000 0.800 129 A CB 0.119 19.160 19.000 0.069 0.000 1.220 129 A HN 0.594 nan 8.150 nan 0.000 0.472 140 V N -0.320 119.579 119.914 -0.025 0.000 2.638 140 V HA 0.888 5.008 4.120 0.000 0.000 0.306 140 V C -0.035 176.034 176.094 -0.040 0.000 1.052 140 V CA -0.449 61.837 62.300 -0.022 0.000 0.885 140 V CB 1.862 33.675 31.823 -0.016 0.000 0.999 140 V HN 0.782 nan 8.190 nan 0.000 0.424 141 T N 6.815 121.352 114.554 -0.029 0.000 2.733 141 T HA 0.653 5.003 4.350 0.000 0.000 0.294 141 T C -0.025 174.651 174.700 -0.040 0.000 0.956 141 T CA -0.130 61.944 62.100 -0.043 0.000 0.987 141 T CB 0.456 69.321 68.868 -0.004 0.000 0.920 141 T HN 0.593 nan 8.240 nan 0.000 0.470 142 L N 2.072 123.237 121.223 -0.098 0.000 2.376 142 L HA 0.937 5.277 4.340 0.000 0.000 0.267 142 L C 0.920 177.766 176.870 -0.040 0.000 1.035 142 L CA -0.931 53.880 54.840 -0.048 0.000 0.800 142 L CB 1.244 43.266 42.059 -0.061 0.000 1.290 142 L HN 0.733 nan 8.230 nan 0.000 0.462 143 G N -1.276 107.611 108.800 0.144 0.000 2.721 143 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 143 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 143 G C -2.277 172.936 174.900 0.521 0.000 1.383 143 G CA -0.331 44.947 45.100 0.297 0.000 0.788 143 G HN 0.642 nan 8.290 nan 0.000 0.500 144 c N -0.040 118.847 118.600 0.479 0.000 2.752 144 c HA 0.649 5.219 4.570 0.000 0.000 0.360 144 c C -1.237 172.994 174.090 0.236 0.000 1.081 144 c CA -0.683 55.833 56.329 0.312 0.000 1.272 144 c CB 0.335 42.940 42.510 0.157 0.000 1.754 144 c HN 0.861 nan 8.230 nan 0.000 0.483 145 L N 6.498 127.841 121.223 0.199 0.000 2.295 145 L HA 0.820 5.160 4.340 0.000 0.000 0.285 145 L C -0.680 176.269 176.870 0.133 0.000 1.035 145 L CA 0.102 55.061 54.840 0.199 0.000 0.806 145 L CB 1.675 43.885 42.059 0.253 0.000 1.214 145 L HN 0.510 nan 8.230 nan 0.000 0.426 146 V N 5.851 125.844 119.914 0.132 0.000 2.357 146 V HA 0.478 4.598 4.120 0.000 0.000 0.281 146 V C -0.327 175.895 176.094 0.213 0.000 1.015 146 V CA -0.704 61.644 62.300 0.081 0.000 0.827 146 V CB 0.853 32.693 31.823 0.028 0.000 1.018 146 V HN 0.846 nan 8.190 nan 0.000 0.432 147 K N 1.945 122.449 120.400 0.173 0.000 2.400 147 K HA 0.851 5.171 4.320 0.000 0.000 0.246 147 K C 0.526 177.237 176.600 0.185 0.000 0.995 147 K CA -0.373 56.044 56.287 0.216 0.000 0.840 147 K CB 2.196 34.811 32.500 0.192 0.000 1.293 147 K HN 0.916 nan 8.250 nan 0.000 0.445 148 G N 0.967 109.842 108.800 0.125 0.000 2.246 148 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 148 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 148 G C -0.609 174.356 174.900 0.107 0.000 1.055 148 G CA 0.940 46.084 45.100 0.074 0.000 0.851 148 G HN 0.738 nan 8.290 nan 0.000 0.500 149 Y N -2.270 118.068 120.300 0.063 0.000 2.602 149 Y HA 0.894 5.444 4.550 0.000 0.000 0.330 149 Y C -0.360 175.716 175.900 0.294 0.000 1.114 149 Y CA -3.117 54.986 58.100 0.006 0.000 1.182 149 Y CB 1.442 39.728 38.460 -0.290 0.000 1.305 149 Y HN 0.543 nan 8.280 nan 0.000 0.502 150 F N 2.137 122.237 119.950 0.250 0.000 2.680 150 F HA 0.494 5.021 4.527 0.000 0.000 0.315 150 F C -3.118 172.923 175.800 0.401 0.000 1.099 150 F CA -1.630 56.569 58.000 0.331 0.000 1.033 150 F CB 1.929 41.020 39.000 0.151 0.000 1.285 150 F HN 0.482 nan 8.300 nan 0.000 0.457 151 P HA 0.262 nan 4.420 nan 0.000 0.301 151 P C -1.205 176.055 177.300 -0.067 0.000 1.309 151 P CA -0.263 62.343 63.100 -0.824 0.000 0.782 151 P CB 1.189 32.280 31.700 -1.016 0.000 1.282 152 E N 0.641 120.697 120.200 -0.239 0.000 2.390 152 E HA 0.283 4.633 4.350 0.000 0.000 0.261 152 E C -1.954 174.575 176.600 -0.118 0.000 1.076 152 E CA -1.423 54.851 56.400 -0.209 0.000 0.905 152 E CB -0.182 29.230 29.700 -0.480 0.000 0.984 152 E HN 0.291 nan 8.360 nan 0.000 0.427 153 P HA 0.385 nan 4.420 nan 0.000 0.293 153 P C -1.386 175.896 177.300 -0.030 0.000 1.305 153 P CA -0.662 62.413 63.100 -0.041 0.000 0.874 153 P CB 1.517 33.180 31.700 -0.061 0.000 1.288 154 V N -1.167 118.692 119.914 -0.092 0.000 3.074 154 V HA 0.592 4.712 4.120 0.000 0.000 0.314 154 V C -0.831 175.188 176.094 -0.125 0.000 1.117 154 V CA -0.450 61.742 62.300 -0.180 0.000 1.014 154 V CB 2.352 33.859 31.823 -0.528 0.000 1.057 154 V HN 0.643 nan 8.190 nan 0.000 0.438 155 T N 2.928 117.409 114.554 -0.122 0.000 2.864 155 T HA 0.552 4.902 4.350 0.000 0.000 0.299 155 T C -0.872 173.760 174.700 -0.112 0.000 1.011 155 T CA -0.245 61.800 62.100 -0.092 0.000 0.975 155 T CB 1.187 70.010 68.868 -0.074 0.000 0.962 155 T HN 0.442 nan 8.240 nan 0.000 0.448 156 V N 4.084 123.939 119.914 -0.099 0.000 2.547 156 V HA 0.870 4.990 4.120 0.000 0.000 0.299 156 V C 0.383 176.398 176.094 -0.132 0.000 1.040 156 V CA -0.674 61.538 62.300 -0.147 0.000 0.913 156 V CB 1.741 33.497 31.823 -0.111 0.000 0.992 156 V HN 1.092 nan 8.190 nan 0.000 0.449 157 T N -0.116 114.291 114.554 -0.245 0.000 2.821 157 T HA 0.625 4.975 4.350 0.000 0.000 0.306 157 T C -1.727 172.770 174.700 -0.338 0.000 1.313 157 T CA -0.755 61.257 62.100 -0.147 0.000 1.012 157 T CB 1.521 70.351 68.868 -0.064 0.000 1.298 157 T HN 0.443 nan 8.240 nan 0.000 0.502 158 W N 1.166 122.458 121.300 -0.014 0.000 2.471 158 W HA 0.603 5.263 4.660 0.000 0.000 0.318 158 W C -0.000 176.513 176.519 -0.009 0.000 1.034 158 W CA -0.263 57.077 57.345 -0.008 0.000 1.224 158 W CB 0.852 30.308 29.460 -0.008 0.000 1.335 158 W HN 0.856 nan 8.180 nan 0.000 0.452 159 N N 2.030 120.814 118.700 0.140 0.000 2.738 159 N HA -0.248 4.492 4.740 0.000 0.000 0.249 159 N C 0.521 176.058 175.510 0.046 0.000 1.047 159 N CA 1.503 54.606 53.050 0.087 0.000 0.707 159 N CB -1.624 36.929 38.487 0.110 0.000 0.937 159 N HN 0.539 nan 8.380 nan 0.000 0.545 160 S N -3.565 112.140 115.700 0.009 0.000 3.017 160 S HA -0.247 4.223 4.470 0.000 0.000 0.283 160 S C 1.435 176.041 174.600 0.010 0.000 1.304 160 S CA 2.373 60.570 58.200 -0.005 0.000 1.224 160 S CB -1.268 61.929 63.200 -0.004 0.000 1.480 160 S HN 1.603 nan 8.310 nan 0.000 0.698 161 G N -1.167 107.655 108.800 0.036 0.000 2.813 161 G HA2 -0.160 3.800 3.960 0.000 0.000 0.194 161 G HA3 -0.160 3.800 3.960 0.000 0.000 0.194 161 G C 0.707 175.635 174.900 0.046 0.000 1.010 161 G CA 0.549 45.673 45.100 0.039 0.000 0.771 161 G HN 0.680 nan 8.290 nan 0.000 0.485 162 S N 0.005 115.734 115.700 0.047 0.000 2.420 162 S HA 0.042 4.512 4.470 0.000 0.000 0.237 162 S C 0.997 175.625 174.600 0.047 0.000 1.023 162 S CA 0.752 58.977 58.200 0.041 0.000 0.991 162 S CB -0.057 63.168 63.200 0.041 0.000 0.792 162 S HN 0.414 nan 8.310 nan 0.000 0.488 163 L N 1.315 122.586 121.223 0.080 0.000 2.283 163 L HA 0.313 4.653 4.340 0.000 0.000 0.281 163 L C 0.395 177.309 176.870 0.074 0.000 1.033 163 L CA -0.282 54.602 54.840 0.073 0.000 0.848 163 L CB 1.525 43.655 42.059 0.118 0.000 1.226 163 L HN 0.071 nan 8.230 nan 0.000 0.429 164 S N -0.266 115.446 115.700 0.019 0.000 2.807 164 S HA 0.130 4.600 4.470 0.000 0.000 0.247 164 S C 0.664 175.233 174.600 -0.051 0.000 1.078 164 S CA -0.170 58.033 58.200 0.005 0.000 0.867 164 S CB 0.630 63.831 63.200 0.003 0.000 0.797 164 S HN 0.528 nan 8.310 nan 0.000 0.515 165 S N 0.675 116.336 115.700 -0.064 0.000 2.545 165 S HA 0.512 4.982 4.470 0.000 0.000 0.275 165 S C 1.129 175.641 174.600 -0.148 0.000 1.299 165 S CA 0.354 58.493 58.200 -0.102 0.000 1.048 165 S CB 1.082 64.238 63.200 -0.073 0.000 0.938 165 S HN 0.748 nan 8.310 nan 0.000 0.496 166 G N 1.573 110.241 108.800 -0.220 0.000 2.232 166 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 166 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 166 G C 0.094 174.771 174.900 -0.372 0.000 0.996 166 G CA -0.132 44.813 45.100 -0.258 0.000 0.626 166 G HN 0.690 nan 8.290 nan 0.000 0.509 167 V N 0.843 120.544 119.914 -0.355 0.000 2.732 167 V HA 0.600 4.720 4.120 0.000 0.000 0.297 167 V C 0.240 176.092 176.094 -0.404 0.000 1.060 167 V CA -0.035 62.073 62.300 -0.319 0.000 1.038 167 V CB 1.377 33.135 31.823 -0.107 0.000 1.003 167 V HN 0.423 nan 8.190 nan 0.000 0.481 168 H N 0.786 119.762 119.070 -0.158 0.000 3.172 168 H HA 0.368 4.924 4.556 0.000 0.000 0.322 168 H C -0.631 174.431 175.328 -0.444 0.000 1.003 168 H CA -0.389 55.455 56.048 -0.340 0.000 1.466 168 H CB 1.408 30.899 29.762 -0.451 0.000 1.673 168 H HN 0.637 nan 8.280 nan 0.000 0.512 169 T N 4.612 119.044 114.554 -0.204 0.000 2.743 169 T HA 0.259 4.609 4.350 0.000 0.000 0.292 169 T C -0.207 174.368 174.700 -0.209 0.000 0.972 169 T CA -0.548 61.493 62.100 -0.098 0.000 0.967 169 T CB 0.002 68.894 68.868 0.041 0.000 0.926 169 T HN 0.211 nan 8.240 nan 0.000 0.459 170 F N 4.657 124.686 119.950 0.132 0.000 2.389 170 F HA 0.377 4.904 4.527 0.000 0.000 0.337 170 F C -1.410 174.448 175.800 0.098 0.000 1.112 170 F CA -2.552 55.508 58.000 0.100 0.000 1.192 170 F CB 0.091 39.144 39.000 0.087 0.000 1.185 170 F HN 0.321 nan 8.300 nan 0.000 0.552 171 P HA 0.099 nan 4.420 nan 0.000 0.266 171 P C -0.714 176.705 177.300 0.199 0.000 1.195 171 P CA -0.249 62.955 63.100 0.173 0.000 0.768 171 P CB 0.600 32.383 31.700 0.139 0.000 0.838 172 A N 3.146 126.072 122.820 0.177 0.000 2.425 172 A HA 0.350 4.670 4.320 0.000 0.000 0.242 172 A C 0.035 177.764 177.584 0.242 0.000 1.077 172 A CA -0.192 51.976 52.037 0.218 0.000 0.781 172 A CB 0.077 19.179 19.000 0.171 0.000 1.020 172 A HN 0.397 nan 8.150 nan 0.000 0.494 173 V N 2.370 122.433 119.914 0.250 0.000 2.555 173 V HA 0.304 4.424 4.120 0.000 0.000 0.302 173 V C -0.436 175.752 176.094 0.158 0.000 1.038 173 V CA -0.535 61.877 62.300 0.187 0.000 0.887 173 V CB 1.592 33.478 31.823 0.104 0.000 0.991 173 V HN 0.774 nan 8.190 nan 0.000 0.434 174 L N 4.579 125.826 121.223 0.040 0.000 2.358 174 L HA 0.471 4.811 4.340 0.000 0.000 0.274 174 L C -0.048 176.720 176.870 -0.170 0.000 1.136 174 L CA 0.122 54.802 54.840 -0.266 0.000 0.970 174 L CB 0.541 42.399 42.059 -0.336 0.000 1.314 174 L HN 0.768 nan 8.230 nan 0.000 0.427 175 Q N 2.490 122.203 119.800 -0.145 0.000 2.314 175 Q HA 0.428 4.768 4.340 0.000 0.000 0.259 175 Q C 0.371 176.303 176.000 -0.114 0.000 0.951 175 Q CA 0.135 55.881 55.803 -0.094 0.000 0.909 175 Q CB 1.038 29.748 28.738 -0.046 0.000 1.236 175 Q HN 0.612 nan 8.270 nan 0.000 0.444 176 S N 4.369 120.008 115.700 -0.102 0.000 3.614 176 S HA -0.195 4.275 4.470 0.000 0.000 0.360 176 S C -0.331 174.182 174.600 -0.145 0.000 1.023 176 S CA 0.802 58.941 58.200 -0.102 0.000 1.114 176 S CB -1.573 61.583 63.200 -0.073 0.000 0.907 176 S HN 0.917 nan 8.310 nan 0.000 0.470 177 D N -2.007 118.276 120.400 -0.195 0.000 2.946 177 D HA -0.152 4.488 4.640 0.000 0.000 0.202 177 D C -0.321 175.791 176.300 -0.313 0.000 1.068 177 D CA 1.482 55.317 54.000 -0.274 0.000 1.011 177 D CB -0.693 39.945 40.800 -0.270 0.000 1.105 177 D HN 0.505 nan 8.370 nan 0.000 0.425 178 L N 0.401 121.469 121.223 -0.258 0.000 2.386 178 L HA 0.421 4.761 4.340 0.000 0.000 0.271 178 L C 0.133 176.830 176.870 -0.290 0.000 0.993 178 L CA -0.782 53.932 54.840 -0.210 0.000 0.819 178 L CB 0.998 42.995 42.059 -0.103 0.000 1.294 178 L HN -0.140 nan 8.230 nan 0.000 0.414 179 Y N 1.083 121.198 120.300 -0.308 0.000 2.304 179 Y HA 0.492 5.042 4.550 0.000 0.000 0.327 179 Y C 0.796 176.456 175.900 -0.399 0.000 1.209 179 Y CA 0.088 57.897 58.100 -0.484 0.000 1.299 179 Y CB 1.308 39.156 38.460 -1.019 0.000 1.249 179 Y HN 0.454 nan 8.280 nan 0.000 0.519 180 T N 4.495 119.092 114.554 0.072 0.000 2.921 180 T HA 0.599 4.950 4.350 0.000 0.000 0.297 180 T C -1.463 173.390 174.700 0.256 0.000 1.013 180 T CA -0.701 61.505 62.100 0.178 0.000 0.990 180 T CB 1.121 70.059 68.868 0.117 0.000 1.023 180 T HN 0.578 nan 8.240 nan 0.000 0.447 181 L N 2.318 123.733 121.223 0.319 0.000 2.415 181 L HA 0.907 5.247 4.340 0.000 0.000 0.256 181 L C -1.121 175.902 176.870 0.257 0.000 1.010 181 L CA -0.499 54.517 54.840 0.295 0.000 0.826 181 L CB 2.128 44.386 42.059 0.332 0.000 1.405 181 L HN 0.823 nan 8.230 nan 0.000 0.410 182 S N 1.080 116.965 115.700 0.308 0.000 2.588 182 S HA 0.791 5.261 4.470 0.000 0.000 0.275 182 S C -1.039 173.857 174.600 0.493 0.000 1.130 182 S CA -0.701 57.704 58.200 0.342 0.000 0.855 182 S CB 1.802 65.157 63.200 0.258 0.000 1.116 182 S HN 0.684 nan 8.310 nan 0.000 0.472 183 S N 0.671 116.660 115.700 0.481 0.000 2.548 183 S HA 0.795 5.265 4.470 0.000 0.000 0.276 183 S C -0.951 173.995 174.600 0.577 0.000 1.129 183 S CA -0.378 58.137 58.200 0.526 0.000 0.931 183 S CB 1.324 64.853 63.200 0.547 0.000 1.068 183 S HN 1.421 nan 8.310 nan 0.000 0.480 184 S N 2.458 118.371 115.700 0.355 0.000 2.568 184 S HA 0.859 5.329 4.470 0.000 0.000 0.293 184 S C -1.153 173.271 174.600 -0.293 0.000 1.089 184 S CA -0.739 57.520 58.200 0.098 0.000 0.945 184 S CB 1.689 65.031 63.200 0.238 0.000 1.077 184 S HN 1.023 nan 8.310 nan 0.000 0.485 185 V N 2.245 121.817 119.914 -0.569 0.000 2.612 185 V HA 0.595 4.715 4.120 0.000 0.000 0.301 185 V C -0.982 174.890 176.094 -0.370 0.000 1.059 185 V CA -0.195 61.706 62.300 -0.664 0.000 0.886 185 V CB 1.935 32.995 31.823 -1.272 0.000 1.007 185 V HN 1.123 nan 8.190 nan 0.000 0.426 186 T N 6.875 121.290 114.554 -0.232 0.000 2.738 186 T HA 0.582 4.932 4.350 0.000 0.000 0.298 186 T C -0.148 174.475 174.700 -0.127 0.000 0.962 186 T CA -0.243 61.776 62.100 -0.135 0.000 0.972 186 T CB 0.933 69.760 68.868 -0.068 0.000 0.928 186 T HN 0.940 nan 8.240 nan 0.000 0.474 187 V N 1.707 121.556 119.914 -0.108 0.000 3.103 187 V HA 0.776 4.896 4.120 0.000 0.000 0.318 187 V C -2.946 173.119 176.094 -0.048 0.000 1.114 187 V CA -3.478 58.775 62.300 -0.078 0.000 1.020 187 V CB 1.336 33.115 31.823 -0.075 0.000 1.085 187 V HN 0.389 nan 8.190 nan 0.000 0.446 188 P HA 0.236 nan 4.420 nan 0.000 0.269 188 P C 0.763 178.053 177.300 -0.017 0.000 1.215 188 P CA 0.181 63.268 63.100 -0.022 0.000 0.780 188 P CB 0.679 32.368 31.700 -0.017 0.000 0.898 189 S N 0.278 115.971 115.700 -0.012 0.000 2.440 189 S HA -0.139 4.331 4.470 0.000 0.000 0.240 189 S C 1.640 176.237 174.600 -0.004 0.000 1.014 189 S CA 1.656 59.852 58.200 -0.007 0.000 0.980 189 S CB -0.591 62.606 63.200 -0.005 0.000 0.775 189 S HN 0.497 nan 8.310 nan 0.000 0.499 190 S N 2.146 117.843 115.700 -0.004 0.000 2.336 190 S HA 0.008 4.478 4.470 0.000 0.000 0.216 190 S C -0.901 173.700 174.600 0.002 0.000 1.032 190 S CA 0.591 58.791 58.200 -0.001 0.000 0.973 190 S CB -1.530 61.670 63.200 -0.001 0.000 0.888 190 S HN 0.481 nan 8.310 nan 0.000 0.455 191 P HA 0.020 nan 4.420 nan 0.000 0.249 191 P C 0.042 177.347 177.300 0.009 0.000 1.227 191 P CA 0.989 64.091 63.100 0.004 0.000 0.753 191 P CB -0.130 31.570 31.700 0.000 0.000 0.966 192 R N 0.109 120.614 120.500 0.008 0.000 2.647 192 R HA 0.343 4.683 4.340 0.000 0.000 0.260 192 R C -2.677 173.630 176.300 0.013 0.000 1.154 192 R CA -1.425 54.684 56.100 0.015 0.000 1.029 192 R CB -0.048 30.259 30.300 0.012 0.000 1.262 192 R HN -0.308 nan 8.270 nan 0.000 0.437 193 P HA 0.068 nan 4.420 nan 0.000 0.242 193 P C 0.188 177.500 177.300 0.021 0.000 1.197 193 P CA 0.584 63.698 63.100 0.023 0.000 0.765 193 P CB 0.427 32.140 31.700 0.022 0.000 0.936 194 S N -0.538 115.172 115.700 0.016 0.000 2.353 194 S HA -0.138 4.332 4.470 0.000 0.000 0.222 194 S C 0.804 175.415 174.600 0.018 0.000 1.035 194 S CA 1.429 59.638 58.200 0.015 0.000 1.025 194 S CB -0.458 62.749 63.200 0.011 0.000 0.902 194 S HN 0.282 nan 8.310 nan 0.000 0.440 195 E N 0.842 121.054 120.200 0.020 0.000 2.207 195 E HA 0.430 4.780 4.350 0.000 0.000 0.270 195 E C -0.751 175.870 176.600 0.034 0.000 0.927 195 E CA -0.247 56.167 56.400 0.024 0.000 0.799 195 E CB 1.168 30.880 29.700 0.021 0.000 1.172 195 E HN 0.006 nan 8.360 nan 0.000 0.404 196 T N 1.380 115.957 114.554 0.039 0.000 2.834 196 T HA 0.270 4.620 4.350 0.000 0.000 0.298 196 T C -0.251 174.494 174.700 0.075 0.000 0.966 196 T CA -0.353 61.779 62.100 0.052 0.000 1.141 196 T CB 0.229 69.123 68.868 0.045 0.000 0.905 196 T HN 0.090 nan 8.240 nan 0.000 0.535 197 V N 4.348 124.325 119.914 0.105 0.000 2.448 197 V HA 0.494 4.614 4.120 0.000 0.000 0.295 197 V C 0.230 176.451 176.094 0.212 0.000 1.025 197 V CA -0.684 61.721 62.300 0.174 0.000 0.859 197 V CB 1.955 33.885 31.823 0.177 0.000 0.988 197 V HN 1.002 nan 8.190 nan 0.000 0.431 198 T N 3.027 117.706 114.554 0.210 0.000 2.863 198 T HA 0.276 4.626 4.350 0.000 0.000 0.285 198 T C -0.577 174.071 174.700 -0.087 0.000 1.009 198 T CA -0.373 61.775 62.100 0.081 0.000 0.989 198 T CB 1.546 70.424 68.868 0.017 0.000 1.004 198 T HN 0.764 nan 8.240 nan 0.000 0.455 199 c N 4.536 122.952 118.600 -0.306 0.000 2.203 199 c HA 0.485 5.055 4.570 0.000 0.000 0.325 199 c C -0.070 173.752 174.090 -0.448 0.000 1.156 199 c CA -0.933 54.944 56.329 -0.753 0.000 1.597 199 c CB -2.286 39.788 42.510 -0.727 0.000 2.148 199 c HN 0.849 nan 8.230 nan 0.000 0.472 200 N N 3.575 122.023 118.700 -0.420 0.000 2.444 200 N HA 0.580 5.320 4.740 0.000 0.000 0.271 200 N C -0.918 174.436 175.510 -0.260 0.000 1.069 200 N CA -0.208 52.690 53.050 -0.254 0.000 0.965 200 N CB 1.474 39.854 38.487 -0.179 0.000 1.092 200 N HN 0.479 nan 8.380 nan 0.000 0.476 201 V N 0.777 120.573 119.914 -0.198 0.000 2.709 201 V HA 0.859 4.979 4.120 0.000 0.000 0.308 201 V C -0.680 175.336 176.094 -0.129 0.000 1.062 201 V CA -0.860 61.332 62.300 -0.180 0.000 0.901 201 V CB 1.720 33.426 31.823 -0.196 0.000 1.003 201 V HN 0.763 nan 8.190 nan 0.000 0.425 202 A N 2.450 125.201 122.820 -0.115 0.000 2.422 202 A HA 0.748 5.068 4.320 0.000 0.000 0.302 202 A C -1.040 176.515 177.584 -0.048 0.000 1.041 202 A CA -0.475 51.517 52.037 -0.075 0.000 0.708 202 A CB 1.293 20.249 19.000 -0.073 0.000 1.257 202 A HN 0.978 nan 8.150 nan 0.000 0.414 203 H N 4.309 123.297 119.070 -0.137 0.000 2.791 203 H HA 0.281 4.837 4.556 0.000 0.000 0.272 203 H C -2.296 172.985 175.328 -0.080 0.000 1.188 203 H CA -1.789 54.176 56.048 -0.138 0.000 1.436 203 H CB 1.648 31.325 29.762 -0.142 0.000 1.467 203 H HN 0.365 nan 8.280 nan 0.000 0.500 204 P HA -0.224 nan 4.420 nan 0.000 0.217 204 P C 1.479 178.606 177.300 -0.288 0.000 1.162 204 P CA 2.344 65.299 63.100 -0.243 0.000 0.901 204 P CB 0.123 31.701 31.700 -0.203 0.000 0.793 205 A N -0.467 122.058 122.820 -0.492 0.000 2.042 205 A HA -0.214 4.106 4.320 0.000 0.000 0.222 205 A C 1.899 179.419 177.584 -0.107 0.000 1.167 205 A CA 2.446 54.298 52.037 -0.308 0.000 0.649 205 A CB -1.335 17.472 19.000 -0.321 0.000 0.809 205 A HN 0.401 nan 8.150 nan 0.000 0.457 206 S N -1.608 114.065 115.700 -0.046 0.000 2.855 206 S HA 0.315 4.785 4.470 0.000 0.000 0.249 206 S C 0.415 175.044 174.600 0.047 0.000 1.033 206 S CA 0.706 58.962 58.200 0.094 0.000 1.038 206 S CB -0.780 62.567 63.200 0.244 0.000 0.960 206 S HN 1.665 nan 8.310 nan 0.000 0.548 207 S N -0.049 115.643 115.700 -0.013 0.000 3.477 207 S HA -0.173 4.297 4.470 0.000 0.000 0.371 207 S C 0.089 174.690 174.600 0.002 0.000 0.965 207 S CA 0.863 59.052 58.200 -0.017 0.000 1.239 207 S CB -2.873 60.319 63.200 -0.014 0.000 0.918 207 S HN 0.678 nan 8.310 nan 0.000 0.498 208 T N 1.744 116.309 114.554 0.017 0.000 2.859 208 T HA 0.728 5.078 4.350 0.000 0.000 0.281 208 T C -0.255 174.437 174.700 -0.013 0.000 1.005 208 T CA -0.769 61.341 62.100 0.016 0.000 1.025 208 T CB 1.639 70.537 68.868 0.050 0.000 0.977 208 T HN 0.343 nan 8.240 nan 0.000 0.458 209 K N 2.529 122.911 120.400 -0.030 0.000 2.619 209 K HA 0.523 4.843 4.320 0.000 0.000 0.251 209 K C -1.951 174.616 176.600 -0.055 0.000 0.987 209 K CA -0.461 55.797 56.287 -0.048 0.000 0.844 209 K CB 1.766 34.241 32.500 -0.043 0.000 1.237 209 K HN 0.475 nan 8.250 nan 0.000 0.447 210 V N 3.384 123.252 119.914 -0.076 0.000 2.656 210 V HA 0.470 4.591 4.120 0.000 0.000 0.307 210 V C -0.971 175.065 176.094 -0.097 0.000 1.051 210 V CA -0.857 61.395 62.300 -0.080 0.000 0.893 210 V CB 2.188 33.955 31.823 -0.093 0.000 0.999 210 V HN 0.618 nan 8.190 nan 0.000 0.426 211 D N 3.834 124.187 120.400 -0.079 0.000 2.446 211 D HA 0.266 4.906 4.640 0.000 0.000 0.251 211 D C -0.475 175.783 176.300 -0.069 0.000 1.137 211 D CA -0.457 53.492 54.000 -0.085 0.000 0.890 211 D CB 2.040 42.804 40.800 -0.059 0.000 1.071 211 D HN 0.332 nan 8.370 nan 0.000 0.528 212 K N 1.853 122.199 120.400 -0.090 0.000 2.268 212 K HA 0.111 4.431 4.320 0.000 0.000 0.276 212 K C 0.028 176.616 176.600 -0.020 0.000 1.080 212 K CA -0.656 55.602 56.287 -0.049 0.000 0.910 212 K CB 0.934 33.403 32.500 -0.053 0.000 1.163 212 K HN 0.078 nan 8.250 nan 0.000 0.465 213 K N 5.828 126.236 120.400 0.014 0.000 2.378 213 K HA 0.067 4.387 4.320 0.000 0.000 0.288 213 K C -0.199 176.450 176.600 0.080 0.000 1.057 213 K CA -0.491 55.825 56.287 0.049 0.000 0.971 213 K CB 0.403 32.928 32.500 0.041 0.000 0.975 213 K HN 0.509 nan 8.250 nan 0.000 0.475 214 I N 6.236 126.885 120.570 0.132 0.000 2.453 214 I HA -0.011 4.159 4.170 0.000 0.000 0.300 214 I C 0.280 176.460 176.117 0.106 0.000 1.159 214 I CA 0.149 61.540 61.300 0.151 0.000 1.379 214 I CB -0.375 37.765 38.000 0.234 0.000 1.460 214 I HN 0.333 nan 8.210 nan 0.000 0.601 215 V N 7.479 127.442 119.914 0.081 0.000 2.612 215 V HA 0.674 4.794 4.120 0.000 0.000 0.301 215 V C -0.084 176.042 176.094 0.054 0.000 1.046 215 V CA -0.131 62.205 62.300 0.061 0.000 0.946 215 V CB 1.985 33.837 31.823 0.049 0.000 1.003 215 V HN 1.009 nan 8.190 nan 0.000 0.459 216 N N 0.000 118.726 118.700 0.044 0.000 1.763 216 N HA 0.000 4.740 4.740 0.000 0.000 0.220 216 N CA 0.000 53.071 53.050 0.036 0.000 0.885 216 N CB 0.000 38.510 38.487 0.038 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667