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 2h1s_1_A DATA FIRST_RESID 6 DATA SEQUENCE LXKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTXSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKXK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTX DATA SEQUENCE SLLAANNLLA GLRGEPXPSE L 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.786 176.870 -0.139 0.000 1.165 6 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 6 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 9 V N 4.358 124.366 119.914 0.157 0.000 2.531 9 V HA 0.502 4.622 4.120 0.000 0.000 0.301 9 V C -1.036 175.184 176.094 0.211 0.000 1.034 9 V CA -0.760 61.633 62.300 0.154 0.000 0.865 9 V CB 1.412 33.289 31.823 0.090 0.000 0.995 9 V HN 0.648 nan 8.190 nan 0.000 0.424 10 F N 5.563 125.549 119.950 0.059 0.000 2.427 10 F HA 0.704 5.231 4.527 0.000 0.000 0.346 10 F C -0.169 175.667 175.800 0.061 0.000 1.120 10 F CA -0.585 57.451 58.000 0.060 0.000 1.033 10 F CB 1.577 40.607 39.000 0.049 0.000 1.126 10 F HN 0.265 nan 8.300 nan 0.000 0.462 11 V N 4.978 124.539 119.914 -0.588 0.000 2.398 11 V HA 0.193 4.314 4.120 0.000 0.000 0.286 11 V C 0.759 176.433 176.094 -0.700 0.000 1.026 11 V CA -0.210 61.826 62.300 -0.439 0.000 0.868 11 V CB 1.215 32.900 31.823 -0.230 0.000 0.982 11 V HN 0.863 nan 8.190 nan 0.000 0.443 12 T N 1.282 115.643 114.554 -0.321 0.000 3.194 12 T HA 0.280 4.631 4.350 0.000 0.000 0.251 12 T C 0.468 175.180 174.700 0.021 0.000 1.132 12 T CA 0.074 62.085 62.100 -0.148 0.000 1.028 12 T CB -0.045 68.835 68.868 0.020 0.000 0.976 12 T HN 0.535 nan 8.240 nan 0.000 0.535 13 R N -0.064 120.455 120.500 0.032 0.000 2.765 13 R HA 0.452 4.792 4.340 0.000 0.000 0.277 13 R C -1.704 174.623 176.300 0.045 0.000 1.028 13 R CA -0.774 55.410 56.100 0.140 0.000 0.860 13 R CB 0.948 31.302 30.300 0.091 0.000 1.270 13 R HN 0.172 nan 8.270 nan 0.000 0.484 14 R N 3.163 123.688 120.500 0.042 0.000 2.421 14 R HA 0.349 4.689 4.340 0.000 0.000 0.305 14 R C -0.026 176.273 176.300 -0.001 0.000 1.039 14 R CA 0.002 56.100 56.100 -0.002 0.000 1.003 14 R CB -0.143 30.148 30.300 -0.014 0.000 0.959 14 R HN 0.548 nan 8.270 nan 0.000 0.427 15 I N 1.467 122.030 120.570 -0.011 0.000 2.863 15 I HA 0.654 4.825 4.170 0.000 0.000 0.311 15 I C -2.300 173.814 176.117 -0.006 0.000 1.026 15 I CA -3.469 57.825 61.300 -0.010 0.000 1.077 15 I CB 1.841 39.832 38.000 -0.015 0.000 1.262 15 I HN 0.462 nan 8.210 nan 0.000 0.461 16 P HA 0.027 nan 4.420 nan 0.000 0.265 16 P C 0.504 177.805 177.300 0.002 0.000 1.187 16 P CA 0.247 63.351 63.100 0.006 0.000 0.766 16 P CB 0.872 32.577 31.700 0.010 0.000 0.820 17 A N 3.857 126.679 122.820 0.004 0.000 1.884 17 A HA -0.300 4.020 4.320 0.000 0.000 0.219 17 A C 1.971 179.554 177.584 -0.002 0.000 1.197 17 A CA 1.860 53.896 52.037 -0.001 0.000 0.637 17 A CB -1.158 17.841 19.000 -0.001 0.000 0.827 17 A HN 0.653 nan 8.150 nan 0.000 0.450 18 E N -1.144 119.056 120.200 0.000 0.000 2.070 18 E HA -0.200 4.150 4.350 0.000 0.000 0.197 18 E C 2.215 178.814 176.600 -0.002 0.000 1.004 18 E CA 1.101 57.500 56.400 -0.001 0.000 0.805 18 E CB -0.494 29.207 29.700 0.001 0.000 0.744 18 E HN 0.645 nan 8.360 nan 0.000 0.451 19 G N 1.863 110.662 108.800 -0.002 0.000 2.440 19 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 19 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 19 G C 1.579 176.476 174.900 -0.006 0.000 1.154 19 G CA 1.167 46.265 45.100 -0.004 0.000 0.767 19 G HN 0.257 nan 8.290 nan 0.000 0.552 20 R N 0.052 120.547 120.500 -0.008 0.000 2.075 20 R HA 0.017 4.357 4.340 0.000 0.000 0.232 20 R C 2.287 178.582 176.300 -0.008 0.000 1.126 20 R CA 1.634 57.727 56.100 -0.011 0.000 0.963 20 R CB -0.698 29.593 30.300 -0.015 0.000 0.858 20 R HN 0.207 nan 8.270 nan 0.000 0.435 21 V N 1.681 121.591 119.914 -0.006 0.000 2.427 21 V HA -0.178 3.942 4.120 0.000 0.000 0.248 21 V C 2.718 178.810 176.094 -0.003 0.000 1.051 21 V CA 1.834 64.131 62.300 -0.005 0.000 1.048 21 V CB -0.657 31.163 31.823 -0.005 0.000 0.666 21 V HN 0.597 nan 8.190 nan 0.000 0.456 22 A N -0.157 122.662 122.820 -0.003 0.000 1.902 22 A HA -0.124 4.196 4.320 0.000 0.000 0.217 22 A C 2.209 179.793 177.584 -0.000 0.000 1.181 22 A CA 1.610 53.647 52.037 -0.001 0.000 0.623 22 A CB -0.472 18.528 19.000 -0.000 0.000 0.818 22 A HN 0.494 nan 8.150 nan 0.000 0.443 23 L N -0.818 120.405 121.223 -0.001 0.000 2.046 23 L HA -0.187 4.153 4.340 0.000 0.000 0.208 23 L C 3.006 179.876 176.870 0.001 0.000 1.077 23 L CA 1.127 55.967 54.840 0.001 0.000 0.747 23 L CB -0.604 41.454 42.059 -0.002 0.000 0.896 23 L HN 0.436 nan 8.230 nan 0.000 0.432 24 A N -0.445 122.374 122.820 -0.002 0.000 2.121 24 A HA -0.142 4.178 4.320 0.000 0.000 0.218 24 A C 2.327 179.911 177.584 -0.001 0.000 1.154 24 A CA 1.108 53.144 52.037 -0.001 0.000 0.679 24 A CB -0.387 18.611 19.000 -0.003 0.000 0.795 24 A HN 0.322 nan 8.150 nan 0.000 0.458 25 R N -0.738 119.761 120.500 -0.001 0.000 2.254 25 R HA 0.188 4.529 4.340 0.000 0.000 0.195 25 R C 0.675 176.974 176.300 -0.001 0.000 0.957 25 R CA 0.559 56.658 56.100 -0.001 0.000 1.024 25 R CB -0.061 30.238 30.300 -0.002 0.000 0.952 25 R HN 0.398 nan 8.270 nan 0.000 0.484 26 A N 1.158 123.978 122.820 -0.000 0.000 2.545 26 A HA 0.323 4.643 4.320 0.000 0.000 0.297 26 A C 1.248 178.831 177.584 -0.003 0.000 1.340 26 A CA 0.238 52.274 52.037 -0.001 0.000 1.016 26 A CB 0.236 19.236 19.000 0.000 0.000 1.122 26 A HN 0.352 nan 8.150 nan 0.000 0.537 27 A N 2.605 125.422 122.820 -0.005 0.000 2.070 27 A HA -0.121 4.199 4.320 0.000 0.000 0.220 27 A C 1.447 179.025 177.584 -0.010 0.000 1.159 27 A CA 1.649 53.682 52.037 -0.006 0.000 0.656 27 A CB -0.285 18.712 19.000 -0.005 0.000 0.800 27 A HN 0.819 nan 8.150 nan 0.000 0.453 28 D N -1.697 118.695 120.400 -0.014 0.000 2.328 28 D HA 0.105 4.745 4.640 0.000 0.000 0.226 28 D C 0.083 176.362 176.300 -0.034 0.000 1.066 28 D CA -0.124 53.861 54.000 -0.025 0.000 0.861 28 D CB -0.859 39.925 40.800 -0.027 0.000 0.912 28 D HN 0.223 nan 8.370 nan 0.000 0.521 29 C N 0.430 119.719 119.300 -0.019 0.000 2.563 29 C HA 0.571 5.031 4.460 0.000 0.000 0.314 29 C C -0.354 174.638 174.990 0.003 0.000 1.199 29 C CA -0.874 58.137 59.018 -0.011 0.000 1.564 29 C CB 1.400 29.141 27.740 0.002 0.000 2.173 29 C HN 0.182 nan 8.230 nan 0.000 0.485 30 E N 1.644 121.853 120.200 0.015 0.000 2.092 30 E HA 0.556 4.906 4.350 0.000 0.000 0.271 30 E C -1.215 175.419 176.600 0.056 0.000 0.919 30 E CA -0.180 56.240 56.400 0.033 0.000 0.760 30 E CB 0.931 30.653 29.700 0.037 0.000 1.106 30 E HN 0.442 nan 8.360 nan 0.000 0.408 31 V N 5.013 124.956 119.914 0.049 0.000 2.328 31 V HA 0.316 4.436 4.120 0.000 0.000 0.278 31 V C 0.102 176.235 176.094 0.066 0.000 1.021 31 V CA -0.714 61.617 62.300 0.052 0.000 0.838 31 V CB 1.206 33.042 31.823 0.022 0.000 0.999 31 V HN 0.675 nan 8.190 nan 0.000 0.447 32 E N 4.280 124.551 120.200 0.119 0.000 2.191 32 E HA 0.526 4.876 4.350 0.000 0.000 0.278 32 E C -0.802 175.817 176.600 0.033 0.000 0.972 32 E CA -0.504 56.000 56.400 0.173 0.000 0.804 32 E CB 1.533 31.437 29.700 0.340 0.000 1.110 32 E HN 0.723 nan 8.360 nan 0.000 0.394 33 Q N 4.084 123.887 119.800 0.005 0.000 2.359 33 Q HA 0.156 4.496 4.340 0.000 0.000 0.274 33 Q C -1.649 174.354 176.000 0.005 0.000 1.074 33 Q CA -0.851 54.854 55.803 -0.164 0.000 0.810 33 Q CB 1.371 30.051 28.738 -0.096 0.000 1.342 33 Q HN 0.713 nan 8.270 nan 0.000 0.427 34 W N 5.414 126.545 121.300 -0.281 0.000 2.437 34 W HA 0.123 4.783 4.660 0.000 0.000 0.312 34 W C -0.610 175.878 176.519 -0.052 0.000 1.242 34 W CA 0.016 57.332 57.345 -0.048 0.000 1.340 34 W CB 0.862 30.328 29.460 0.011 0.000 1.327 34 W HN 0.692 nan 8.180 nan 0.000 0.476 35 D N 4.842 125.032 120.400 -0.350 0.000 2.994 35 D HA 0.109 4.749 4.640 0.000 0.000 0.240 35 D C -0.753 175.324 176.300 -0.372 0.000 1.195 35 D CA 0.552 54.381 54.000 -0.285 0.000 0.957 35 D CB 0.179 40.843 40.800 -0.227 0.000 1.105 35 D HN 0.172 nan 8.370 nan 0.000 0.477 36 S N -0.405 115.094 115.700 -0.335 0.000 2.596 36 S HA 0.233 4.703 4.470 0.000 0.000 0.270 36 S C -0.022 174.573 174.600 -0.007 0.000 1.155 36 S CA -0.653 57.404 58.200 -0.238 0.000 0.827 36 S CB 1.427 64.360 63.200 -0.446 0.000 1.130 36 S HN -0.038 nan 8.310 nan 0.000 0.467 37 D N 0.923 121.332 120.400 0.016 0.000 2.346 37 D HA 0.163 4.803 4.640 0.000 0.000 0.206 37 D C -0.029 176.334 176.300 0.106 0.000 1.001 37 D CA 0.568 54.600 54.000 0.053 0.000 0.871 37 D CB 0.244 41.057 40.800 0.021 0.000 0.943 37 D HN 0.417 nan 8.370 nan 0.000 0.518 38 E N 1.835 122.129 120.200 0.156 0.000 2.366 38 E HA 0.190 4.540 4.350 0.000 0.000 0.266 38 E C -2.168 174.624 176.600 0.319 0.000 1.051 38 E CA -2.135 54.390 56.400 0.208 0.000 0.884 38 E CB 0.370 30.198 29.700 0.214 0.000 1.006 38 E HN 0.087 nan 8.360 nan 0.000 0.417 39 P HA 0.106 nan 4.420 nan 0.000 0.271 39 P C 0.125 177.411 177.300 -0.023 0.000 1.216 39 P CA -0.085 63.059 63.100 0.074 0.000 0.776 39 P CB 0.628 32.341 31.700 0.022 0.000 0.881 40 I N 4.878 125.234 120.570 -0.357 0.000 2.452 40 I HA 0.163 4.333 4.170 0.000 0.000 0.287 40 I C -2.003 173.839 176.117 -0.458 0.000 1.079 40 I CA -2.433 58.318 61.300 -0.914 0.000 1.387 40 I CB 0.620 37.792 38.000 -1.379 0.000 1.404 40 I HN 0.230 nan 8.210 nan 0.000 0.522 41 P HA 0.047 nan 4.420 nan 0.000 0.269 41 P C 0.284 177.476 177.300 -0.180 0.000 1.217 41 P CA -0.094 62.902 63.100 -0.174 0.000 0.783 41 P CB 0.716 32.362 31.700 -0.091 0.000 0.898 42 A N 2.862 125.621 122.820 -0.102 0.000 1.903 42 A HA -0.287 4.033 4.320 0.000 0.000 0.219 42 A C 2.081 179.604 177.584 -0.103 0.000 1.191 42 A CA 2.156 54.141 52.037 -0.087 0.000 0.638 42 A CB -1.201 17.770 19.000 -0.048 0.000 0.823 42 A HN 0.653 nan 8.150 nan 0.000 0.451 43 K N -0.631 119.718 120.400 -0.085 0.000 2.063 43 K HA -0.205 4.115 4.320 0.000 0.000 0.208 43 K C 1.692 178.232 176.600 -0.100 0.000 1.048 43 K CA 1.705 57.947 56.287 -0.075 0.000 0.928 43 K CB -0.170 32.305 32.500 -0.042 0.000 0.713 43 K HN 0.485 nan 8.250 nan 0.000 0.442 44 E N 0.884 121.004 120.200 -0.133 0.000 2.208 44 E HA -0.161 4.189 4.350 0.000 0.000 0.193 44 E C 2.017 178.475 176.600 -0.235 0.000 0.988 44 E CA 0.537 56.846 56.400 -0.151 0.000 0.828 44 E CB -0.278 29.304 29.700 -0.196 0.000 0.763 44 E HN 0.285 nan 8.360 nan 0.000 0.478 45 L N 1.671 122.741 121.223 -0.255 0.000 2.109 45 L HA -0.091 4.249 4.340 0.000 0.000 0.207 45 L C 1.946 178.660 176.870 -0.261 0.000 1.086 45 L CA 1.697 56.388 54.840 -0.248 0.000 0.760 45 L CB -0.250 41.721 42.059 -0.147 0.000 0.910 45 L HN -0.037 nan 8.230 nan 0.000 0.437 46 E N -0.423 119.668 120.200 -0.183 0.000 2.051 46 E HA -0.288 4.062 4.350 0.000 0.000 0.192 46 E C 2.291 178.784 176.600 -0.178 0.000 0.991 46 E CA 1.345 57.652 56.400 -0.155 0.000 0.799 46 E CB -0.249 29.387 29.700 -0.108 0.000 0.748 46 E HN 0.454 nan 8.360 nan 0.000 0.449 47 R N 0.442 120.838 120.500 -0.172 0.000 2.091 47 R HA -0.136 4.204 4.340 0.000 0.000 0.238 47 R C 2.348 178.492 176.300 -0.260 0.000 1.136 47 R CA 1.715 57.719 56.100 -0.160 0.000 0.959 47 R CB -0.400 29.840 30.300 -0.100 0.000 0.856 47 R HN 0.204 nan 8.270 nan 0.000 0.437 48 G N -0.040 108.472 108.800 -0.480 0.000 2.403 48 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 48 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 48 G C 1.319 175.704 174.900 -0.858 0.000 1.154 48 G CA 0.784 45.314 45.100 -0.951 0.000 0.784 48 G HN 0.354 nan 8.290 nan 0.000 0.538 49 V N -1.416 118.145 119.914 -0.589 0.000 3.380 49 V HA 0.542 4.662 4.120 0.000 0.000 0.268 49 V C 1.531 177.534 176.094 -0.152 0.000 1.168 49 V CA -0.039 62.102 62.300 -0.264 0.000 1.156 49 V CB -1.036 30.700 31.823 -0.145 0.000 0.785 49 V HN 0.403 nan 8.190 nan 0.000 0.487 50 A N 1.247 123.970 122.820 -0.161 0.000 2.553 50 A HA 0.429 4.749 4.320 0.000 0.000 0.258 50 A C 1.732 179.274 177.584 -0.070 0.000 1.069 50 A CA 0.864 52.840 52.037 -0.102 0.000 0.767 50 A CB -1.141 17.805 19.000 -0.090 0.000 0.997 50 A HN 2.020 nan 8.150 nan 0.000 0.512 51 G N 1.261 110.019 108.800 -0.071 0.000 2.184 51 G HA2 0.095 4.056 3.960 0.000 0.000 0.264 51 G HA3 0.095 4.056 3.960 0.000 0.000 0.264 51 G C 0.631 175.484 174.900 -0.079 0.000 0.975 51 G CA 0.528 45.586 45.100 -0.070 0.000 0.642 51 G HN 2.268 nan 8.290 nan 0.000 0.536 52 A N -0.358 122.438 122.820 -0.041 0.000 2.477 52 A HA 0.595 4.915 4.320 0.000 0.000 0.246 52 A C 0.946 178.502 177.584 -0.047 0.000 1.078 52 A CA 1.040 53.101 52.037 0.040 0.000 0.770 52 A CB 0.127 19.178 19.000 0.085 0.000 1.011 52 A HN 0.543 nan 8.150 nan 0.000 0.494 53 H N 1.480 120.573 119.070 0.039 0.000 2.482 53 H HA 0.280 4.836 4.556 0.000 0.000 0.286 53 H C 1.223 176.574 175.328 0.037 0.000 1.017 53 H CA 1.270 57.336 56.048 0.031 0.000 1.322 53 H CB 0.370 30.149 29.762 0.028 0.000 1.426 53 H HN 0.741 nan 8.280 nan 0.000 0.546 54 G N -0.108 108.793 108.800 0.167 0.000 2.638 54 G HA2 0.480 4.440 3.960 0.000 0.000 0.302 54 G HA3 0.480 4.440 3.960 0.000 0.000 0.302 54 G C -1.845 173.130 174.900 0.126 0.000 1.365 54 G CA -0.621 44.551 45.100 0.120 0.000 0.987 54 G HN 0.105 nan 8.290 nan 0.000 0.495 55 L N 2.132 123.419 121.223 0.107 0.000 2.325 55 L HA 0.698 5.038 4.340 0.000 0.000 0.281 55 L C -0.875 176.053 176.870 0.096 0.000 1.004 55 L CA -0.942 53.976 54.840 0.131 0.000 0.823 55 L CB 1.635 43.768 42.059 0.123 0.000 1.236 55 L HN 0.488 nan 8.230 nan 0.000 0.415 56 L N 6.376 127.645 121.223 0.076 0.000 2.265 56 L HA 0.646 4.987 4.340 0.000 0.000 0.289 56 L C -0.418 176.479 176.870 0.045 0.000 1.033 56 L CA -0.345 54.523 54.840 0.047 0.000 0.814 56 L CB 0.692 42.760 42.059 0.015 0.000 1.203 56 L HN 0.998 nan 8.230 nan 0.000 0.423 57 C N 3.619 122.963 119.300 0.073 0.000 3.161 57 C HA 0.757 5.217 4.460 0.000 0.000 0.330 57 C C -0.604 174.431 174.990 0.075 0.000 1.396 57 C CA -1.097 57.972 59.018 0.085 0.000 1.536 57 C CB 1.321 29.142 27.740 0.136 0.000 1.978 57 C HN 0.773 nan 8.230 nan 0.000 0.454 58 L N 0.837 122.083 121.223 0.039 0.000 2.333 58 L HA 0.416 4.756 4.340 0.000 0.000 0.263 58 L C 0.839 177.557 176.870 -0.253 0.000 1.014 58 L CA -0.861 53.944 54.840 -0.059 0.000 0.820 58 L CB 1.550 43.568 42.059 -0.069 0.000 1.352 58 L HN 0.646 nan 8.230 nan 0.000 0.421 59 L N 1.296 122.238 121.223 -0.468 0.000 2.119 59 L HA -0.339 4.001 4.340 0.000 0.000 0.226 59 L C 2.698 179.303 176.870 -0.442 0.000 1.093 59 L CA 2.577 56.995 54.840 -0.704 0.000 0.806 59 L CB -1.018 40.805 42.059 -0.393 0.000 0.902 59 L HN 0.969 nan 8.230 nan 0.000 0.444 60 S N -1.967 113.596 115.700 -0.230 0.000 2.423 60 S HA -0.073 4.398 4.470 0.000 0.000 0.231 60 S C 0.640 175.216 174.600 -0.040 0.000 1.014 60 S CA 0.510 58.645 58.200 -0.108 0.000 0.965 60 S CB -0.484 62.672 63.200 -0.073 0.000 0.785 60 S HN 0.456 nan 8.310 nan 0.000 0.495 61 D N 1.552 121.947 120.400 -0.009 0.000 2.280 61 D HA 0.127 4.767 4.640 0.000 0.000 0.243 61 D C -0.699 175.730 176.300 0.215 0.000 1.129 61 D CA -0.107 53.943 54.000 0.084 0.000 0.848 61 D CB 0.573 41.424 40.800 0.085 0.000 1.107 61 D HN 0.502 nan 8.370 nan 0.000 0.471 62 H N 2.157 121.263 119.070 0.060 0.000 2.969 62 H HA 0.230 4.786 4.556 0.000 0.000 0.269 62 H C -0.540 174.815 175.328 0.044 0.000 1.223 62 H CA -0.660 55.429 56.048 0.069 0.000 1.400 62 H CB 0.382 30.165 29.762 0.034 0.000 1.500 62 H HN 0.031 nan 8.280 nan 0.000 0.486 63 V N 7.146 127.139 119.914 0.132 0.000 2.267 63 V HA 0.009 4.129 4.120 0.000 0.000 0.254 63 V C 0.264 176.291 176.094 -0.111 0.000 1.144 63 V CA -0.411 61.881 62.300 -0.014 0.000 0.992 63 V CB -0.069 31.762 31.823 0.014 0.000 1.199 63 V HN 0.770 nan 8.190 nan 0.000 0.493 64 D N 3.258 123.506 120.400 -0.254 0.000 2.588 64 D HA 0.190 4.831 4.640 0.000 0.000 0.268 64 D C 1.249 177.454 176.300 -0.158 0.000 1.176 64 D CA -0.964 52.877 54.000 -0.265 0.000 1.080 64 D CB 1.223 41.726 40.800 -0.495 0.000 1.186 64 D HN 0.136 nan 8.370 nan 0.000 0.619 65 K N -0.076 120.249 120.400 -0.125 0.000 2.074 65 K HA -0.227 4.093 4.320 0.000 0.000 0.209 65 K C 2.017 178.565 176.600 -0.086 0.000 1.048 65 K CA 1.504 57.739 56.287 -0.087 0.000 0.926 65 K CB 0.009 32.468 32.500 -0.067 0.000 0.713 65 K HN 0.306 nan 8.250 nan 0.000 0.444 66 R N 0.274 120.713 120.500 -0.102 0.000 2.080 66 R HA -0.125 4.215 4.340 0.000 0.000 0.236 66 R C 2.333 178.580 176.300 -0.087 0.000 1.137 66 R CA 1.821 57.868 56.100 -0.088 0.000 0.943 66 R CB -0.480 29.764 30.300 -0.093 0.000 0.846 66 R HN 0.224 nan 8.270 nan 0.000 0.431 67 I N 1.125 121.635 120.570 -0.099 0.000 2.179 67 I HA -0.233 3.937 4.170 0.000 0.000 0.242 67 I C 2.357 178.429 176.117 -0.074 0.000 1.088 67 I CA 1.461 62.709 61.300 -0.086 0.000 1.357 67 I CB -1.141 36.813 38.000 -0.077 0.000 1.051 67 I HN 0.191 nan 8.210 nan 0.000 0.409 68 L N 0.380 121.561 121.223 -0.070 0.000 2.043 68 L HA -0.266 4.074 4.340 0.000 0.000 0.212 68 L C 2.291 179.125 176.870 -0.059 0.000 1.075 68 L CA 1.474 56.278 54.840 -0.059 0.000 0.752 68 L CB -0.760 41.265 42.059 -0.057 0.000 0.891 68 L HN 0.232 nan 8.230 nan 0.000 0.432 69 D N 0.212 120.576 120.400 -0.061 0.000 2.097 69 D HA -0.146 4.494 4.640 0.000 0.000 0.195 69 D C 2.275 178.539 176.300 -0.060 0.000 0.989 69 D CA 1.553 55.520 54.000 -0.056 0.000 0.827 69 D CB -0.144 40.625 40.800 -0.053 0.000 0.966 69 D HN 0.302 nan 8.370 nan 0.000 0.456 70 A N 1.180 123.959 122.820 -0.068 0.000 1.986 70 A HA -0.133 4.187 4.320 0.000 0.000 0.220 70 A C 2.313 179.849 177.584 -0.079 0.000 1.171 70 A CA 2.313 54.305 52.037 -0.075 0.000 0.640 70 A CB -0.733 18.214 19.000 -0.089 0.000 0.811 70 A HN 0.240 nan 8.150 nan 0.000 0.451 71 A N -0.828 121.946 122.820 -0.077 0.000 1.892 71 A HA 0.072 4.392 4.320 0.000 0.000 0.218 71 A C 2.262 179.796 177.584 -0.084 0.000 1.188 71 A CA 2.353 54.344 52.037 -0.078 0.000 0.631 71 A CB -1.187 17.774 19.000 -0.065 0.000 0.822 71 A HN 0.719 nan 8.150 nan 0.000 0.447 72 G N -1.983 106.771 108.800 -0.078 0.000 2.726 72 G HA2 0.296 4.256 3.960 0.000 0.000 0.221 72 G HA3 0.296 4.256 3.960 0.000 0.000 0.221 72 G C 1.735 176.590 174.900 -0.075 0.000 1.327 72 G CA 0.880 45.940 45.100 -0.068 0.000 0.884 72 G HN 0.819 nan 8.290 nan 0.000 0.581 73 A N 1.141 123.916 122.820 -0.074 0.000 1.972 73 A HA -0.078 4.242 4.320 0.000 0.000 0.219 73 A C 2.157 179.678 177.584 -0.106 0.000 1.169 73 A CA 1.999 53.992 52.037 -0.073 0.000 0.635 73 A CB -0.553 18.413 19.000 -0.056 0.000 0.810 73 A HN 0.336 nan 8.150 nan 0.000 0.446 74 N N -0.446 118.149 118.700 -0.176 0.000 2.289 74 N HA -0.073 4.667 4.740 0.000 0.000 0.184 74 N C 0.401 175.759 175.510 -0.254 0.000 1.016 74 N CA 0.360 53.206 53.050 -0.339 0.000 0.872 74 N CB -0.659 37.440 38.487 -0.646 0.000 0.973 74 N HN 0.408 nan 8.380 nan 0.000 0.433 75 L N 2.228 123.365 121.223 -0.143 0.000 2.597 75 L HA -0.049 4.291 4.340 0.000 0.000 0.271 75 L C 1.233 178.086 176.870 -0.028 0.000 1.157 75 L CA 0.544 55.344 54.840 -0.066 0.000 0.928 75 L CB 0.303 42.335 42.059 -0.046 0.000 1.216 75 L HN 0.217 nan 8.230 nan 0.000 0.481 76 K N 3.345 123.752 120.400 0.011 0.000 2.380 76 K HA 0.329 4.650 4.320 0.000 0.000 0.198 76 K C -0.222 176.396 176.600 0.030 0.000 1.070 76 K CA -0.217 56.085 56.287 0.025 0.000 1.040 76 K CB 0.759 33.289 32.500 0.049 0.000 0.903 76 K HN 0.299 nan 8.250 nan 0.000 0.549 77 V N 2.071 122.008 119.914 0.039 0.000 2.697 77 V HA 0.428 4.548 4.120 0.000 0.000 0.300 77 V C -1.951 174.170 176.094 0.044 0.000 1.115 77 V CA -0.804 61.520 62.300 0.040 0.000 0.912 77 V CB 1.474 33.326 31.823 0.048 0.000 1.024 77 V HN 0.228 nan 8.190 nan 0.000 0.431 78 I N 5.285 125.876 120.570 0.035 0.000 2.377 78 I HA 0.556 4.726 4.170 0.000 0.000 0.293 78 I C 0.189 176.338 176.117 0.053 0.000 0.987 78 I CA -0.076 61.249 61.300 0.042 0.000 1.185 78 I CB 2.015 40.029 38.000 0.022 0.000 1.341 78 I HN 0.577 nan 8.210 nan 0.000 0.455 79 S N 4.036 119.778 115.700 0.069 0.000 2.640 79 S HA 0.445 4.915 4.470 0.000 0.000 0.320 79 S C -0.334 174.325 174.600 0.099 0.000 1.097 79 S CA -0.405 57.843 58.200 0.081 0.000 1.092 79 S CB 0.966 64.205 63.200 0.065 0.000 0.988 79 S HN 0.708 nan 8.310 nan 0.000 0.470 83 V N 0.964 120.944 119.914 0.111 0.000 2.825 83 V HA 0.358 4.478 4.120 0.000 0.000 0.246 83 V C 1.340 177.630 176.094 0.327 0.000 1.068 83 V CA 1.654 64.055 62.300 0.168 0.000 1.088 83 V CB -0.398 31.455 31.823 0.049 0.000 0.733 83 V HN 1.218 nan 8.190 nan 0.000 0.468 84 G N 0.090 109.025 108.800 0.226 0.000 2.483 84 G HA2 0.406 4.366 3.960 0.000 0.000 0.248 84 G HA3 0.406 4.366 3.960 0.000 0.000 0.248 84 G C 0.064 175.136 174.900 0.287 0.000 1.248 84 G CA 0.302 45.532 45.100 0.215 0.000 0.838 84 G HN 0.562 nan 8.290 nan 0.000 0.566 85 I N -1.649 119.027 120.570 0.176 0.000 4.442 85 I HA 0.209 4.379 4.170 0.000 0.000 0.331 85 I C 1.359 177.456 176.117 -0.034 0.000 1.364 85 I CA -0.114 61.196 61.300 0.017 0.000 1.207 85 I CB 0.801 38.741 38.000 -0.100 0.000 1.298 85 I HN 0.372 nan 8.210 nan 0.000 0.463 86 D N 1.992 122.449 120.400 0.095 0.000 2.357 86 D HA -0.298 4.342 4.640 0.000 0.000 0.216 86 D C 1.517 177.877 176.300 0.100 0.000 0.973 86 D CA 1.744 55.788 54.000 0.074 0.000 0.912 86 D CB -0.834 40.011 40.800 0.076 0.000 0.900 86 D HN 0.712 nan 8.370 nan 0.000 0.501 87 H N -0.404 118.689 119.070 0.039 0.000 2.539 87 H HA 0.277 4.833 4.556 0.000 0.000 0.269 87 H C 0.543 175.954 175.328 0.139 0.000 0.980 87 H CA -0.334 55.760 56.048 0.077 0.000 1.152 87 H CB -0.189 29.607 29.762 0.056 0.000 1.407 87 H HN 0.121 nan 8.280 nan 0.000 0.564 88 L N 1.341 122.406 121.223 -0.262 0.000 2.322 88 L HA 0.536 4.876 4.340 0.000 0.000 0.279 88 L C 0.243 177.074 176.870 -0.065 0.000 1.036 88 L CA -1.111 53.616 54.840 -0.189 0.000 0.807 88 L CB 1.772 43.661 42.059 -0.284 0.000 1.226 88 L HN 0.092 nan 8.230 nan 0.000 0.433 89 A N 3.849 126.641 122.820 -0.046 0.000 2.922 89 A HA 0.340 4.660 4.320 0.000 0.000 0.298 89 A C 1.076 178.630 177.584 -0.049 0.000 1.588 89 A CA -0.338 51.678 52.037 -0.034 0.000 1.288 89 A CB -0.283 18.689 19.000 -0.046 0.000 1.130 89 A HN 0.857 nan 8.150 nan 0.000 0.557 90 L N 0.379 121.571 121.223 -0.052 0.000 2.046 90 L HA -0.165 4.175 4.340 0.000 0.000 0.208 90 L C 1.869 178.711 176.870 -0.046 0.000 1.077 90 L CA 1.256 56.059 54.840 -0.060 0.000 0.747 90 L CB -0.313 41.705 42.059 -0.068 0.000 0.896 90 L HN 0.497 nan 8.230 nan 0.000 0.432 91 D N -0.260 120.119 120.400 -0.036 0.000 2.104 91 D HA -0.183 4.457 4.640 0.000 0.000 0.194 91 D C 2.262 178.543 176.300 -0.031 0.000 0.994 91 D CA 0.954 54.936 54.000 -0.030 0.000 0.830 91 D CB -0.009 40.777 40.800 -0.023 0.000 0.959 91 D HN 0.150 nan 8.370 nan 0.000 0.452 92 E N 0.099 120.279 120.200 -0.033 0.000 2.110 92 E HA -0.110 4.240 4.350 0.000 0.000 0.193 92 E C 2.413 178.991 176.600 -0.036 0.000 0.988 92 E CA 0.295 56.674 56.400 -0.035 0.000 0.804 92 E CB -0.171 29.505 29.700 -0.040 0.000 0.745 92 E HN 0.400 nan 8.360 nan 0.000 0.458 93 I N 0.880 121.426 120.570 -0.041 0.000 2.179 93 I HA -0.296 3.874 4.170 0.000 0.000 0.242 93 I C 2.650 178.747 176.117 -0.034 0.000 1.088 93 I CA 1.286 62.562 61.300 -0.040 0.000 1.357 93 I CB -0.194 37.777 38.000 -0.048 0.000 1.051 93 I HN 0.043 nan 8.210 nan 0.000 0.409 94 K N 1.419 121.798 120.400 -0.035 0.000 2.097 94 K HA -0.246 4.074 4.320 0.000 0.000 0.206 94 K C 2.215 178.801 176.600 -0.024 0.000 1.049 94 K CA 1.532 57.801 56.287 -0.029 0.000 0.933 94 K CB -0.059 32.423 32.500 -0.031 0.000 0.717 94 K HN 0.077 nan 8.250 nan 0.000 0.442 95 K N 0.538 120.924 120.400 -0.024 0.000 2.063 95 K HA -0.152 4.168 4.320 0.000 0.000 0.208 95 K C 1.960 178.548 176.600 -0.021 0.000 1.048 95 K CA 1.512 57.786 56.287 -0.021 0.000 0.928 95 K CB 0.035 32.522 32.500 -0.022 0.000 0.713 95 K HN 0.050 nan 8.250 nan 0.000 0.442 96 R N -0.798 119.688 120.500 -0.023 0.000 2.323 96 R HA 0.022 4.362 4.340 0.000 0.000 0.198 96 R C 0.725 177.014 176.300 -0.019 0.000 0.988 96 R CA 0.681 56.767 56.100 -0.023 0.000 1.041 96 R CB 0.110 30.393 30.300 -0.027 0.000 0.926 96 R HN 0.511 nan 8.270 nan 0.000 0.476 97 G N 1.090 109.880 108.800 -0.017 0.000 2.249 97 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 97 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 97 G C 0.053 174.948 174.900 -0.010 0.000 1.036 97 G CA 0.054 45.147 45.100 -0.012 0.000 0.824 97 G HN 0.272 nan 8.290 nan 0.000 0.504 98 I N 0.530 121.092 120.570 -0.014 0.000 2.395 98 I HA 0.312 4.483 4.170 0.000 0.000 0.289 98 I C 1.244 177.356 176.117 -0.008 0.000 1.023 98 I CA -0.676 60.618 61.300 -0.010 0.000 1.350 98 I CB 0.728 38.719 38.000 -0.015 0.000 1.409 98 I HN 0.052 nan 8.210 nan 0.000 0.507 99 R N 4.691 125.193 120.500 0.002 0.000 2.531 99 R HA 0.613 4.953 4.340 0.000 0.000 0.273 99 R C -1.020 175.285 176.300 0.008 0.000 1.070 99 R CA -0.641 55.462 56.100 0.005 0.000 1.112 99 R CB 1.544 31.854 30.300 0.017 0.000 1.049 99 R HN 0.342 nan 8.270 nan 0.000 0.508 100 V N 0.816 120.733 119.914 0.005 0.000 2.588 100 V HA 0.484 4.604 4.120 0.000 0.000 0.304 100 V C 0.251 176.380 176.094 0.057 0.000 1.042 100 V CA -0.906 61.400 62.300 0.009 0.000 0.877 100 V CB 1.985 33.781 31.823 -0.046 0.000 0.996 100 V HN 0.955 nan 8.190 nan 0.000 0.425 101 G N 3.157 112.015 108.800 0.097 0.000 2.416 101 G HA2 0.738 4.699 3.960 0.000 0.000 0.329 101 G HA3 0.738 4.699 3.960 0.000 0.000 0.329 101 G C -1.392 173.661 174.900 0.254 0.000 1.173 101 G CA -0.420 44.777 45.100 0.162 0.000 0.929 101 G HN 0.873 nan 8.290 nan 0.000 0.475 102 Y N -1.071 119.243 120.300 0.023 0.000 2.728 102 Y HA 0.781 5.331 4.550 0.000 0.000 0.330 102 Y C -0.246 175.670 175.900 0.026 0.000 1.234 102 Y CA -1.557 56.563 58.100 0.033 0.000 1.070 102 Y CB 1.280 39.761 38.460 0.035 0.000 1.300 102 Y HN 0.617 nan 8.280 nan 0.000 0.467 103 T N 0.564 114.920 114.554 -0.330 0.000 3.466 103 T HA 0.492 4.842 4.350 0.000 0.000 0.297 103 T C -3.004 171.465 174.700 -0.384 0.000 1.640 103 T CA -1.597 60.315 62.100 -0.313 0.000 1.631 103 T CB 0.352 69.147 68.868 -0.122 0.000 0.928 103 T HN 0.560 nan 8.240 nan 0.000 0.688 104 P HA 0.323 nan 4.420 nan 0.000 0.277 104 P C 0.286 177.467 177.300 -0.197 0.000 1.271 104 P CA 0.249 63.123 63.100 -0.375 0.000 0.795 104 P CB 0.877 32.322 31.700 -0.426 0.000 1.101 105 D N -1.890 118.444 120.400 -0.110 0.000 3.322 105 D HA -0.199 4.442 4.640 0.000 0.000 0.190 105 D C 1.448 177.714 176.300 -0.057 0.000 1.485 105 D CA 2.327 56.285 54.000 -0.069 0.000 2.184 105 D CB -1.403 39.358 40.800 -0.064 0.000 1.315 105 D HN 0.357 nan 8.370 nan 0.000 0.435 106 V N 0.415 120.287 119.914 -0.069 0.000 2.867 106 V HA -0.108 4.012 4.120 0.000 0.000 0.260 106 V C 2.206 178.275 176.094 -0.041 0.000 1.099 106 V CA 2.233 64.503 62.300 -0.050 0.000 1.122 106 V CB -0.766 31.025 31.823 -0.053 0.000 0.708 106 V HN 0.367 nan 8.190 nan 0.000 0.490 107 L N -2.774 118.422 121.223 -0.044 0.000 2.766 107 L HA 0.453 4.793 4.340 0.000 0.000 0.242 107 L C 1.802 178.657 176.870 -0.026 0.000 1.136 107 L CA 0.644 55.464 54.840 -0.033 0.000 0.933 107 L CB -1.226 40.813 42.059 -0.032 0.000 1.241 107 L HN -0.019 nan 8.230 nan 0.000 0.522 108 T N 0.222 114.760 114.554 -0.028 0.000 2.622 108 T HA -0.174 4.176 4.350 0.000 0.000 0.266 108 T C 1.380 176.067 174.700 -0.021 0.000 1.047 108 T CA 2.211 64.297 62.100 -0.023 0.000 1.159 108 T CB -0.267 68.588 68.868 -0.022 0.000 0.863 108 T HN 0.413 nan 8.240 nan 0.000 0.422 109 D N 0.773 121.163 120.400 -0.017 0.000 2.117 109 D HA -0.064 4.576 4.640 0.000 0.000 0.197 109 D C 2.382 178.674 176.300 -0.014 0.000 0.987 109 D CA 1.288 55.281 54.000 -0.013 0.000 0.829 109 D CB -0.629 40.167 40.800 -0.006 0.000 0.961 109 D HN 0.345 nan 8.370 nan 0.000 0.460 110 T N 0.369 114.914 114.554 -0.015 0.000 2.746 110 T HA -0.107 4.244 4.350 0.000 0.000 0.267 110 T C 2.026 176.714 174.700 -0.020 0.000 1.039 110 T CA 1.688 63.778 62.100 -0.017 0.000 1.142 110 T CB -0.465 68.392 68.868 -0.019 0.000 0.866 110 T HN 0.158 nan 8.240 nan 0.000 0.444 111 T N 2.029 116.571 114.554 -0.020 0.000 2.777 111 T HA 0.031 4.381 4.350 0.000 0.000 0.266 111 T C 2.448 177.128 174.700 -0.033 0.000 1.040 111 T CA 1.065 63.153 62.100 -0.020 0.000 1.141 111 T CB -0.555 68.306 68.868 -0.013 0.000 0.868 111 T HN 0.424 nan 8.240 nan 0.000 0.444 112 A N 1.441 124.238 122.820 -0.038 0.000 1.933 112 A HA -0.158 4.162 4.320 0.000 0.000 0.218 112 A C 2.230 179.783 177.584 -0.051 0.000 1.175 112 A CA 1.920 53.925 52.037 -0.053 0.000 0.628 112 A CB -0.573 18.395 19.000 -0.054 0.000 0.814 112 A HN 0.649 nan 8.150 nan 0.000 0.444 113 E N -0.493 119.686 120.200 -0.034 0.000 2.072 113 E HA -0.167 4.184 4.350 0.000 0.000 0.190 113 E C 1.943 178.522 176.600 -0.034 0.000 0.982 113 E CA 1.185 57.569 56.400 -0.026 0.000 0.803 113 E CB -0.223 29.470 29.700 -0.012 0.000 0.755 113 E HN 0.476 nan 8.360 nan 0.000 0.453 114 L N 0.817 122.020 121.223 -0.033 0.000 2.083 114 L HA -0.096 4.244 4.340 0.000 0.000 0.209 114 L C 2.351 179.190 176.870 -0.051 0.000 1.083 114 L CA 1.912 56.731 54.840 -0.035 0.000 0.752 114 L CB -0.391 41.652 42.059 -0.026 0.000 0.899 114 L HN 0.221 nan 8.230 nan 0.000 0.433 115 A N -1.134 121.650 122.820 -0.061 0.000 1.902 115 A HA -0.152 4.168 4.320 0.000 0.000 0.217 115 A C 2.214 179.737 177.584 -0.101 0.000 1.181 115 A CA 1.995 53.983 52.037 -0.081 0.000 0.623 115 A CB -1.031 17.917 19.000 -0.086 0.000 0.818 115 A HN 0.301 nan 8.150 nan 0.000 0.443 116 V N 0.170 120.019 119.914 -0.109 0.000 2.358 116 V HA -0.213 3.907 4.120 0.000 0.000 0.246 116 V C 2.762 178.775 176.094 -0.134 0.000 1.047 116 V CA 2.179 64.384 62.300 -0.158 0.000 1.035 116 V CB -0.918 30.800 31.823 -0.174 0.000 0.658 116 V HN 0.581 nan 8.190 nan 0.000 0.452 117 S N 0.526 116.178 115.700 -0.080 0.000 2.359 117 S HA -0.249 4.221 4.470 0.000 0.000 0.223 117 S C 1.935 176.501 174.600 -0.057 0.000 1.039 117 S CA 1.892 60.059 58.200 -0.054 0.000 1.042 117 S CB -0.582 62.598 63.200 -0.032 0.000 0.915 117 S HN 0.413 nan 8.310 nan 0.000 0.439 118 L N 1.785 122.973 121.223 -0.058 0.000 2.012 118 L HA -0.037 4.303 4.340 0.000 0.000 0.210 118 L C 2.157 178.998 176.870 -0.049 0.000 1.073 118 L CA 1.494 56.303 54.840 -0.050 0.000 0.748 118 L CB -0.839 41.186 42.059 -0.057 0.000 0.891 118 L HN 0.356 nan 8.230 nan 0.000 0.431 119 L N -1.459 119.718 121.223 -0.076 0.000 2.012 119 L HA -0.264 4.076 4.340 0.000 0.000 0.210 119 L C 2.381 179.215 176.870 -0.061 0.000 1.073 119 L CA 1.689 56.486 54.840 -0.071 0.000 0.748 119 L CB -0.177 41.781 42.059 -0.169 0.000 0.891 119 L HN 0.309 nan 8.230 nan 0.000 0.431 120 L N -0.925 120.236 121.223 -0.104 0.000 2.109 120 L HA -0.145 4.195 4.340 0.000 0.000 0.207 120 L C 2.703 179.558 176.870 -0.025 0.000 1.086 120 L CA 1.520 56.313 54.840 -0.078 0.000 0.760 120 L CB -0.915 41.091 42.059 -0.089 0.000 0.910 120 L HN 0.473 nan 8.230 nan 0.000 0.437 121 T N -4.305 110.233 114.554 -0.026 0.000 2.904 121 T HA -0.125 4.225 4.350 0.000 0.000 0.267 121 T C 1.772 176.464 174.700 -0.013 0.000 1.059 121 T CA 1.545 63.632 62.100 -0.023 0.000 1.137 121 T CB -0.507 68.346 68.868 -0.025 0.000 0.879 121 T HN 0.196 nan 8.240 nan 0.000 0.467 122 T N 2.197 116.754 114.554 0.005 0.000 2.668 122 T HA -0.106 4.245 4.350 0.000 0.000 0.262 122 T C 2.493 177.227 174.700 0.056 0.000 1.045 122 T CA 1.617 63.733 62.100 0.027 0.000 1.152 122 T CB -0.995 67.901 68.868 0.046 0.000 0.864 122 T HN 0.827 nan 8.240 nan 0.000 0.419 123 C N 1.877 121.244 119.300 0.110 0.000 2.450 123 C HA 0.189 4.649 4.460 0.000 0.000 0.279 123 C C 2.332 177.382 174.990 0.101 0.000 1.335 123 C CA -0.046 59.082 59.018 0.184 0.000 1.749 123 C CB -1.033 26.954 27.740 0.412 0.000 1.963 123 C HN 0.219 nan 8.230 nan 0.000 0.501 124 R N 0.877 121.403 120.500 0.042 0.000 2.310 124 R HA 0.151 4.491 4.340 0.000 0.000 0.202 124 R C 0.789 177.049 176.300 -0.068 0.000 0.933 124 R CA 0.069 56.161 56.100 -0.013 0.000 1.054 124 R CB -0.822 29.473 30.300 -0.008 0.000 0.985 124 R HN 0.697 nan 8.270 nan 0.000 0.489 125 R N -0.070 120.396 120.500 -0.058 0.000 3.651 125 R HA -0.171 4.169 4.340 0.000 0.000 0.292 125 R C 0.620 176.843 176.300 -0.128 0.000 1.161 125 R CA 0.169 56.210 56.100 -0.098 0.000 0.787 125 R CB -2.109 28.104 30.300 -0.145 0.000 1.249 125 R HN 0.032 nan 8.270 nan 0.000 0.476 126 L N 0.425 121.590 121.223 -0.096 0.000 1.990 126 L HA -0.128 4.213 4.340 0.000 0.000 0.213 126 L C -0.449 176.362 176.870 -0.097 0.000 1.072 126 L CA 2.307 57.087 54.840 -0.100 0.000 0.755 126 L CB -1.147 40.872 42.059 -0.067 0.000 0.889 126 L HN 0.148 nan 8.230 nan 0.000 0.432 127 P HA -0.191 nan 4.420 nan 0.000 0.214 127 P C 1.417 178.674 177.300 -0.073 0.000 1.163 127 P CA 1.438 64.504 63.100 -0.057 0.000 0.889 127 P CB -0.041 31.637 31.700 -0.037 0.000 0.790 128 E N -0.340 119.802 120.200 -0.096 0.000 2.118 128 E HA -0.175 4.176 4.350 0.000 0.000 0.195 128 E C 2.109 178.607 176.600 -0.170 0.000 0.992 128 E CA 1.305 57.633 56.400 -0.120 0.000 0.804 128 E CB -0.674 28.937 29.700 -0.148 0.000 0.741 128 E HN 0.182 nan 8.360 nan 0.000 0.458 129 A N 1.424 124.108 122.820 -0.226 0.000 1.873 129 A HA -0.165 4.155 4.320 0.000 0.000 0.215 129 A C 2.237 179.707 177.584 -0.190 0.000 1.186 129 A CA 1.087 52.941 52.037 -0.304 0.000 0.616 129 A CB -0.641 18.157 19.000 -0.336 0.000 0.823 129 A HN 0.135 nan 8.150 nan 0.000 0.442 130 I N -0.453 120.042 120.570 -0.125 0.000 2.151 130 I HA -0.303 3.868 4.170 0.000 0.000 0.243 130 I C 2.576 178.681 176.117 -0.021 0.000 1.080 130 I CA 2.038 63.299 61.300 -0.066 0.000 1.339 130 I CB -0.312 37.663 38.000 -0.042 0.000 1.039 130 I HN 0.458 nan 8.210 nan 0.000 0.409 131 E N 1.031 121.220 120.200 -0.019 0.000 2.150 131 E HA -0.216 4.134 4.350 0.000 0.000 0.193 131 E C 1.998 178.632 176.600 0.057 0.000 0.985 131 E CA 1.215 57.626 56.400 0.017 0.000 0.814 131 E CB -0.027 29.678 29.700 0.008 0.000 0.752 131 E HN 0.290 nan 8.360 nan 0.000 0.466 132 E N -0.089 120.141 120.200 0.051 0.000 2.150 132 E HA -0.095 4.256 4.350 0.000 0.000 0.193 132 E C 2.143 178.894 176.600 0.252 0.000 0.985 132 E CA 0.884 57.389 56.400 0.174 0.000 0.814 132 E CB -0.174 29.669 29.700 0.239 0.000 0.752 132 E HN 0.231 nan 8.360 nan 0.000 0.466 133 V N 1.388 121.410 119.914 0.180 0.000 2.261 133 V HA -0.247 3.874 4.120 0.000 0.000 0.246 133 V C 2.259 178.487 176.094 0.223 0.000 1.047 133 V CA 1.812 64.275 62.300 0.272 0.000 1.015 133 V CB -0.362 31.552 31.823 0.151 0.000 0.642 133 V HN 0.199 nan 8.190 nan 0.000 0.446 134 K N 1.082 121.564 120.400 0.137 0.000 2.148 134 K HA -0.147 4.173 4.320 0.000 0.000 0.204 134 K C 1.583 178.244 176.600 0.102 0.000 1.050 134 K CA 1.595 57.945 56.287 0.106 0.000 0.942 134 K CB -0.235 32.307 32.500 0.071 0.000 0.724 134 K HN 0.676 nan 8.250 nan 0.000 0.446 135 N N -1.064 117.704 118.700 0.112 0.000 2.236 135 N HA 0.041 4.781 4.740 0.000 0.000 0.196 135 N C 0.748 176.321 175.510 0.104 0.000 1.114 135 N CA 0.697 53.803 53.050 0.095 0.000 0.859 135 N CB 0.993 39.530 38.487 0.083 0.000 0.982 135 N HN 0.155 nan 8.380 nan 0.000 0.493 136 G N -1.289 107.592 108.800 0.135 0.000 2.175 136 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 136 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 136 G C 0.995 175.976 174.900 0.134 0.000 0.982 136 G CA 0.181 45.351 45.100 0.117 0.000 0.641 136 G HN 0.657 nan 8.290 nan 0.000 0.527 137 G N -0.528 108.388 108.800 0.194 0.000 2.443 137 G HA2 0.045 4.005 3.960 0.000 0.000 0.219 137 G HA3 0.045 4.005 3.960 0.000 0.000 0.219 137 G C 0.746 175.788 174.900 0.238 0.000 1.131 137 G CA 0.921 46.153 45.100 0.221 0.000 0.775 137 G HN 0.605 nan 8.290 nan 0.000 0.547 138 W N 3.025 124.379 121.300 0.090 0.000 2.419 138 W HA 0.453 5.113 4.660 0.000 0.000 0.312 138 W C 1.118 177.588 176.519 -0.082 0.000 1.323 138 W CA -0.329 57.024 57.345 0.013 0.000 1.293 138 W CB 0.855 30.421 29.460 0.177 0.000 1.324 138 W HN 0.014 nan 8.180 nan 0.000 0.512 139 T N 0.742 115.233 114.554 -0.104 0.000 2.964 139 T HA 0.307 4.657 4.350 0.000 0.000 0.250 139 T C 0.560 175.119 174.700 -0.234 0.000 0.982 139 T CA 0.553 62.523 62.100 -0.217 0.000 0.959 139 T CB 0.346 69.114 68.868 -0.167 0.000 1.141 139 T HN 0.311 nan 8.240 nan 0.000 0.494 140 S N -1.201 114.431 115.700 -0.114 0.000 2.724 140 S HA 0.481 4.952 4.470 0.000 0.000 0.278 140 S C -2.336 172.477 174.600 0.354 0.000 1.190 140 S CA -1.061 57.166 58.200 0.046 0.000 0.860 140 S CB 0.222 63.444 63.200 0.037 0.000 1.206 140 S HN 0.456 nan 8.310 nan 0.000 0.507 141 W N 2.314 123.728 121.300 0.189 0.000 2.272 141 W HA 0.609 5.269 4.660 -0.000 0.000 0.318 141 W C -0.477 176.113 176.519 0.119 0.000 1.255 141 W CA 0.085 57.564 57.345 0.224 0.000 1.200 141 W CB 0.508 30.074 29.460 0.177 0.000 1.170 141 W HN 0.543 nan 8.180 nan 0.000 0.549 142 K N 7.434 127.621 120.400 -0.356 0.000 2.507 142 K HA 0.191 4.512 4.320 0.000 0.000 0.252 142 K C -1.742 174.447 176.600 -0.685 0.000 0.943 142 K CA -1.572 54.509 56.287 -0.343 0.000 0.808 142 K CB 2.482 34.818 32.500 -0.274 0.000 1.142 142 K HN 0.253 nan 8.250 nan 0.000 0.426 143 P HA -0.093 nan 4.420 nan 0.000 0.221 143 P C 0.601 177.786 177.300 -0.192 0.000 1.150 143 P CA 0.990 63.858 63.100 -0.387 0.000 0.800 143 P CB 0.361 32.077 31.700 0.028 0.000 0.787 144 L N -3.376 117.790 121.223 -0.094 0.000 2.667 144 L HA 0.289 4.630 4.340 0.000 0.000 0.232 144 L C 0.541 177.441 176.870 0.050 0.000 1.138 144 L CA -0.417 54.412 54.840 -0.018 0.000 0.921 144 L CB -0.135 41.929 42.059 0.009 0.000 1.180 144 L HN -0.024 nan 8.230 nan 0.000 0.487 145 W N 0.180 121.348 121.300 -0.220 0.000 2.573 145 W HA 0.463 5.123 4.660 -0.000 0.000 0.326 145 W C 0.338 176.739 176.519 -0.197 0.000 1.049 145 W CA -1.178 56.056 57.345 -0.184 0.000 1.220 145 W CB 1.072 30.421 29.460 -0.185 0.000 1.373 145 W HN -0.105 nan 8.180 nan 0.000 0.507 146 L N 4.747 125.654 121.223 -0.527 0.000 3.843 146 L HA -0.316 4.024 4.340 0.000 0.000 0.411 146 L C -0.051 176.618 176.870 -0.335 0.000 1.205 146 L CA 0.060 54.554 54.840 -0.577 0.000 0.945 146 L CB -1.845 39.666 42.059 -0.914 0.000 1.929 146 L HN 0.434 nan 8.230 nan 0.000 0.934 147 C N 0.225 119.377 119.300 -0.246 0.000 2.585 147 C HA 0.596 5.057 4.460 0.000 0.000 0.406 147 C C 1.441 176.271 174.990 -0.266 0.000 1.312 147 C CA 0.135 59.017 59.018 -0.225 0.000 1.924 147 C CB 0.058 27.675 27.740 -0.205 0.000 2.578 147 C HN 0.627 nan 8.230 nan 0.000 0.580 148 G N 1.171 109.823 108.800 -0.248 0.000 3.119 148 G HA2 0.665 4.625 3.960 0.000 0.000 0.206 148 G HA3 0.665 4.625 3.960 0.000 0.000 0.206 148 G C -1.760 172.916 174.900 -0.372 0.000 1.313 148 G CA -0.295 44.657 45.100 -0.248 0.000 1.010 148 G HN 0.623 nan 8.290 nan 0.000 0.578 149 Y N -0.791 119.535 120.300 0.043 0.000 2.376 149 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 149 Y C 0.804 176.843 175.900 0.232 0.000 0.965 149 Y CA -0.270 57.879 58.100 0.082 0.000 1.078 149 Y CB 2.285 40.741 38.460 -0.007 0.000 1.193 149 Y HN 0.728 nan 8.280 nan 0.000 0.452 150 G N 1.349 110.365 108.800 0.360 0.000 2.887 150 G HA2 0.491 4.451 3.960 0.000 0.000 0.277 150 G HA3 0.491 4.451 3.960 0.000 0.000 0.277 150 G C -0.056 175.048 174.900 0.341 0.000 1.346 150 G CA -0.842 44.437 45.100 0.299 0.000 1.058 150 G HN 0.680 nan 8.290 nan 0.000 0.535 151 L N -0.202 121.103 121.223 0.136 0.000 2.585 151 L HA 0.170 4.510 4.340 0.000 0.000 0.226 151 L C 1.168 178.099 176.870 0.102 0.000 1.113 151 L CA 0.230 55.099 54.840 0.047 0.000 0.876 151 L CB 0.069 42.034 42.059 -0.156 0.000 1.072 151 L HN 0.312 nan 8.230 nan 0.000 0.468 152 T N 1.248 115.874 114.554 0.119 0.000 2.831 152 T HA -0.027 4.323 4.350 0.000 0.000 0.291 152 T C 0.694 175.440 174.700 0.077 0.000 0.981 152 T CA 0.203 62.355 62.100 0.088 0.000 1.174 152 T CB 0.504 69.419 68.868 0.079 0.000 0.929 152 T HN 0.310 nan 8.240 nan 0.000 0.532 153 Q N 0.355 120.182 119.800 0.045 0.000 2.450 153 Q HA -0.212 4.128 4.340 0.000 0.000 0.255 153 Q C 0.509 176.527 176.000 0.031 0.000 1.003 153 Q CA 0.719 56.539 55.803 0.028 0.000 1.097 153 Q CB -1.590 27.168 28.738 0.033 0.000 1.544 153 Q HN 0.912 nan 8.270 nan 0.000 0.531 154 S N -1.210 114.522 115.700 0.052 0.000 2.600 154 S HA 0.428 4.899 4.470 0.000 0.000 0.265 154 S C 0.299 174.904 174.600 0.008 0.000 1.325 154 S CA -0.491 57.765 58.200 0.093 0.000 1.002 154 S CB 1.815 65.164 63.200 0.248 0.000 0.921 154 S HN 0.122 nan 8.310 nan 0.000 0.554 155 T N 1.674 116.248 114.554 0.033 0.000 2.771 155 T HA 0.498 4.848 4.350 0.000 0.000 0.281 155 T C -0.679 174.061 174.700 0.067 0.000 0.982 155 T CA -0.517 61.579 62.100 -0.007 0.000 0.978 155 T CB 0.923 69.791 68.868 -0.001 0.000 0.930 155 T HN 0.527 nan 8.240 nan 0.000 0.447 156 V N 3.299 123.221 119.914 0.013 0.000 2.370 156 V HA 0.673 4.793 4.120 0.000 0.000 0.283 156 V C 0.702 176.930 176.094 0.222 0.000 1.023 156 V CA -0.722 61.671 62.300 0.156 0.000 0.857 156 V CB 1.628 33.543 31.823 0.152 0.000 0.985 156 V HN 0.996 nan 8.190 nan 0.000 0.443 157 G N 5.269 114.193 108.800 0.206 0.000 2.370 157 G HA2 0.704 4.664 3.960 0.000 0.000 0.317 157 G HA3 0.704 4.664 3.960 0.000 0.000 0.317 157 G C -0.828 174.187 174.900 0.192 0.000 1.162 157 G CA -0.413 44.804 45.100 0.196 0.000 0.922 157 G HN 0.621 nan 8.290 nan 0.000 0.454 158 I N 2.663 123.346 120.570 0.189 0.000 2.362 158 I HA 0.305 4.475 4.170 0.000 0.000 0.289 158 I C -0.244 175.964 176.117 0.152 0.000 0.994 158 I CA -0.639 60.741 61.300 0.132 0.000 1.158 158 I CB 2.139 40.174 38.000 0.058 0.000 1.315 158 I HN 0.265 nan 8.210 nan 0.000 0.451 159 I N 6.218 126.853 120.570 0.109 0.000 2.291 159 I HA 0.408 4.578 4.170 0.000 0.000 0.292 159 I C 0.583 176.748 176.117 0.081 0.000 1.064 159 I CA -0.028 61.330 61.300 0.096 0.000 1.269 159 I CB 0.705 38.739 38.000 0.057 0.000 1.418 159 I HN 0.856 nan 8.210 nan 0.000 0.485 160 G N 5.731 114.608 108.800 0.129 0.000 3.081 160 G HA2 -0.176 3.784 3.960 0.000 0.000 0.603 160 G HA3 -0.176 3.784 3.960 0.000 0.000 0.603 160 G C -0.835 174.117 174.900 0.087 0.000 1.106 160 G CA -0.920 44.246 45.100 0.110 0.000 1.001 160 G HN 0.517 nan 8.290 nan 0.000 0.445 161 L N 3.322 124.617 121.223 0.119 0.000 2.923 161 L HA 0.643 4.983 4.340 0.000 0.000 0.231 161 L C 1.192 178.049 176.870 -0.022 0.000 1.300 161 L CA 0.546 55.380 54.840 -0.010 0.000 1.184 161 L CB -0.112 41.844 42.059 -0.172 0.000 1.511 161 L HN 0.766 nan 8.230 nan 0.000 0.448 162 G N -0.347 108.453 108.800 0.000 0.000 2.543 162 G HA2 0.197 4.157 3.960 0.000 0.000 0.267 162 G HA3 0.197 4.157 3.960 0.000 0.000 0.267 162 G C 0.790 175.683 174.900 -0.012 0.000 1.406 162 G CA -0.471 44.632 45.100 0.006 0.000 1.048 162 G HN 0.236 nan 8.290 nan 0.000 0.548 163 R N -0.919 119.581 120.500 0.000 0.000 2.096 163 R HA -0.070 4.270 4.340 0.000 0.000 0.240 163 R C 2.494 178.781 176.300 -0.022 0.000 1.139 163 R CA 1.085 57.182 56.100 -0.004 0.000 0.952 163 R CB -0.852 29.449 30.300 0.001 0.000 0.854 163 R HN 0.577 nan 8.270 nan 0.000 0.436 164 I N -0.294 120.262 120.570 -0.024 0.000 2.226 164 I HA -0.173 3.997 4.170 0.000 0.000 0.245 164 I C 2.503 178.574 176.117 -0.076 0.000 1.100 164 I CA 1.464 62.740 61.300 -0.040 0.000 1.374 164 I CB -0.715 37.268 38.000 -0.027 0.000 1.057 164 I HN 0.252 nan 8.210 nan 0.000 0.413 165 G N 0.071 108.821 108.800 -0.084 0.000 2.421 165 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 165 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 165 G C 1.544 176.288 174.900 -0.260 0.000 1.171 165 G CA 0.472 45.489 45.100 -0.139 0.000 0.775 165 G HN 0.361 nan 8.290 nan 0.000 0.543 166 Q N 0.200 119.871 119.800 -0.216 0.000 2.133 166 Q HA -0.107 4.233 4.340 0.000 0.000 0.208 166 Q C 2.873 178.738 176.000 -0.225 0.000 0.991 166 Q CA 1.721 57.384 55.803 -0.234 0.000 0.867 166 Q CB -0.297 28.468 28.738 0.044 0.000 0.911 166 Q HN 0.497 nan 8.270 nan 0.000 0.417 167 A N -0.139 122.611 122.820 -0.117 0.000 2.119 167 A HA -0.061 4.259 4.320 0.000 0.000 0.216 167 A C 1.881 179.385 177.584 -0.132 0.000 1.152 167 A CA 0.645 52.636 52.037 -0.078 0.000 0.708 167 A CB -0.302 18.676 19.000 -0.036 0.000 0.805 167 A HN 0.303 nan 8.150 nan 0.000 0.460 168 I N -0.520 119.931 120.570 -0.198 0.000 2.277 168 I HA -0.186 3.984 4.170 0.000 0.000 0.243 168 I C 2.970 178.910 176.117 -0.295 0.000 1.094 168 I CA 0.898 62.078 61.300 -0.200 0.000 1.393 168 I CB -0.328 37.568 38.000 -0.173 0.000 1.078 168 I HN 0.319 nan 8.210 nan 0.000 0.417 169 A N 0.930 123.398 122.820 -0.587 0.000 1.892 169 A HA -0.300 4.020 4.320 0.000 0.000 0.218 169 A C 2.426 179.606 177.584 -0.672 0.000 1.188 169 A CA 2.185 53.565 52.037 -1.095 0.000 0.631 169 A CB -0.788 16.926 19.000 -2.143 0.000 0.822 169 A HN 0.382 nan 8.150 nan 0.000 0.447 170 R N -0.664 119.600 120.500 -0.393 0.000 2.081 170 R HA -0.136 4.204 4.340 0.000 0.000 0.235 170 R C 2.298 178.651 176.300 0.089 0.000 1.131 170 R CA 1.752 57.896 56.100 0.074 0.000 0.960 170 R CB -0.187 30.218 30.300 0.175 0.000 0.856 170 R HN 0.503 nan 8.270 nan 0.000 0.436 171 R N -0.128 120.392 120.500 0.033 0.000 2.153 171 R HA 0.040 4.381 4.340 0.000 0.000 0.218 171 R C 2.203 178.622 176.300 0.198 0.000 1.072 171 R CA 0.862 57.027 56.100 0.108 0.000 0.990 171 R CB -0.053 30.277 30.300 0.050 0.000 0.889 171 R HN 0.249 nan 8.270 nan 0.000 0.452 172 L N 0.484 121.774 121.223 0.112 0.000 2.179 172 L HA -0.074 4.266 4.340 0.000 0.000 0.208 172 L C 2.432 179.542 176.870 0.401 0.000 1.096 172 L CA 0.955 55.890 54.840 0.157 0.000 0.779 172 L CB -0.306 41.829 42.059 0.127 0.000 0.922 172 L HN 0.156 nan 8.230 nan 0.000 0.443 173 K N 0.966 121.653 120.400 0.477 0.000 2.020 173 K HA -0.199 4.121 4.320 0.000 0.000 0.212 173 K C -0.694 176.078 176.600 0.286 0.000 1.050 173 K CA 1.808 58.369 56.287 0.456 0.000 0.929 173 K CB -0.789 31.996 32.500 0.475 0.000 0.714 173 K HN 0.190 nan 8.250 nan 0.000 0.443 174 P HA -0.067 nan 4.420 nan 0.000 0.234 174 P C 0.168 177.486 177.300 0.030 0.000 1.167 174 P CA 0.782 63.946 63.100 0.105 0.000 0.763 174 P CB -0.014 31.697 31.700 0.018 0.000 0.835 175 F N -0.703 119.257 119.950 0.016 0.000 2.811 175 F HA 0.298 4.825 4.527 0.000 0.000 0.301 175 F C 1.805 177.594 175.800 -0.018 0.000 1.151 175 F CA 0.790 58.782 58.000 -0.013 0.000 1.412 175 F CB -0.771 38.200 39.000 -0.049 0.000 1.113 175 F HN 0.027 nan 8.300 nan 0.000 0.579 176 G N -0.084 108.798 108.800 0.137 0.000 2.138 176 G HA2 -0.218 3.742 3.960 0.000 0.000 0.193 176 G HA3 -0.218 3.742 3.960 0.000 0.000 0.193 176 G C 0.005 174.914 174.900 0.016 0.000 0.998 176 G CA -0.202 44.937 45.100 0.064 0.000 0.668 176 G HN 0.075 nan 8.290 nan 0.000 0.516 177 V N 1.123 121.018 119.914 -0.031 0.000 2.557 177 V HA 0.068 4.188 4.120 0.000 0.000 0.301 177 V C 1.703 177.676 176.094 -0.203 0.000 1.026 177 V CA 1.599 63.772 62.300 -0.211 0.000 1.137 177 V CB 1.539 33.027 31.823 -0.559 0.000 0.917 177 V HN 0.590 nan 8.190 nan 0.000 0.484 178 Q N 4.468 124.169 119.800 -0.164 0.000 2.165 178 Q HA 0.059 4.399 4.340 0.000 0.000 0.197 178 Q C 0.876 176.810 176.000 -0.109 0.000 0.952 178 Q CA 0.706 56.455 55.803 -0.091 0.000 0.848 178 Q CB 0.433 29.146 28.738 -0.042 0.000 0.931 178 Q HN 0.849 nan 8.270 nan 0.000 0.470 179 R N -1.298 119.093 120.500 -0.180 0.000 2.626 179 R HA 0.378 4.718 4.340 0.000 0.000 0.274 179 R C -1.801 174.384 176.300 -0.192 0.000 1.031 179 R CA -0.677 55.353 56.100 -0.117 0.000 0.898 179 R CB 0.707 31.012 30.300 0.010 0.000 1.222 179 R HN -0.159 nan 8.270 nan 0.000 0.455 180 F N 2.907 122.923 119.950 0.110 0.000 2.436 180 F HA 0.523 5.050 4.527 0.001 0.000 0.340 180 F C -0.145 175.749 175.800 0.157 0.000 1.113 180 F CA -0.693 57.373 58.000 0.109 0.000 1.022 180 F CB 1.692 40.748 39.000 0.093 0.000 1.128 180 F HN 0.221 nan 8.300 nan 0.000 0.466 181 L N 4.197 125.632 121.223 0.354 0.000 2.354 181 L HA 0.595 4.935 4.340 0.000 0.000 0.269 181 L C -1.177 175.904 176.870 0.352 0.000 1.005 181 L CA -1.267 53.745 54.840 0.287 0.000 0.819 181 L CB 2.141 44.285 42.059 0.142 0.000 1.311 181 L HN 0.602 nan 8.230 nan 0.000 0.423 182 Y N -0.559 119.813 120.300 0.120 0.000 2.588 182 Y HA 0.795 5.346 4.550 0.000 0.000 0.343 182 Y C -0.774 175.158 175.900 0.055 0.000 1.065 182 Y CA -1.082 57.083 58.100 0.109 0.000 1.038 182 Y CB 1.896 40.440 38.460 0.140 0.000 1.297 182 Y HN 0.455 nan 8.280 nan 0.000 0.467 183 T N 0.608 115.160 114.554 -0.004 0.000 2.901 183 T HA 0.890 5.241 4.350 0.000 0.000 0.293 183 T C -0.372 174.409 174.700 0.136 0.000 1.084 183 T CA 0.076 62.074 62.100 -0.170 0.000 1.008 183 T CB 1.428 70.205 68.868 -0.151 0.000 1.170 183 T HN 1.648 nan 8.240 nan 0.000 0.509 184 G N 1.182 110.099 108.800 0.196 0.000 2.364 184 G HA2 0.275 4.235 3.960 0.000 0.000 0.286 184 G HA3 0.275 4.235 3.960 0.000 0.000 0.286 184 G C -0.366 174.702 174.900 0.281 0.000 1.241 184 G CA -0.606 44.654 45.100 0.267 0.000 0.887 184 G HN 0.602 nan 8.290 nan 0.000 0.484 185 R N -0.341 120.291 120.500 0.220 0.000 2.334 185 R HA 0.326 4.667 4.340 0.000 0.000 0.216 185 R C 0.408 176.798 176.300 0.150 0.000 0.905 185 R CA 0.437 56.639 56.100 0.170 0.000 1.064 185 R CB 0.512 30.867 30.300 0.092 0.000 1.046 185 R HN 0.485 nan 8.270 nan 0.000 0.508 186 Q N 0.180 120.031 119.800 0.085 0.000 2.443 186 Q HA 0.253 4.593 4.340 0.000 0.000 0.258 186 Q C -2.824 172.842 176.000 -0.556 0.000 0.967 186 Q CA -1.909 53.776 55.803 -0.198 0.000 0.951 186 Q CB 2.251 30.943 28.738 -0.077 0.000 1.459 186 Q HN -0.166 nan 8.270 nan 0.000 0.415 187 P HA 0.079 nan 4.420 nan 0.000 0.267 187 P C -1.108 176.078 177.300 -0.190 0.000 1.200 187 P CA 0.089 62.651 63.100 -0.898 0.000 0.772 187 P CB 0.443 31.744 31.700 -0.664 0.000 0.855 188 R N 3.171 123.728 120.500 0.094 0.000 2.629 188 R HA 0.208 4.548 4.340 0.000 0.000 0.277 188 R C -1.621 174.695 176.300 0.027 0.000 1.637 188 R CA -1.256 54.866 56.100 0.036 0.000 1.663 188 R CB 0.783 31.095 30.300 0.020 0.000 1.228 188 R HN 0.402 nan 8.270 nan 0.000 0.632 189 P HA -0.214 nan 4.420 nan 0.000 0.215 189 P C 0.340 177.638 177.300 -0.003 0.000 1.157 189 P CA 1.451 64.573 63.100 0.037 0.000 0.868 189 P CB 0.444 32.158 31.700 0.024 0.000 0.788 190 E N 0.082 120.270 120.200 -0.021 0.000 2.077 190 E HA -0.195 4.155 4.350 0.000 0.000 0.193 190 E C 1.970 178.530 176.600 -0.067 0.000 0.989 190 E CA 1.200 57.575 56.400 -0.041 0.000 0.800 190 E CB -0.364 29.316 29.700 -0.034 0.000 0.746 190 E HN 0.358 nan 8.360 nan 0.000 0.452 191 E N 0.513 120.677 120.200 -0.060 0.000 2.216 191 E HA -0.048 4.302 4.350 0.000 0.000 0.192 191 E C 1.743 178.308 176.600 -0.058 0.000 0.988 191 E CA 0.957 57.321 56.400 -0.060 0.000 0.834 191 E CB -0.006 29.669 29.700 -0.043 0.000 0.772 191 E HN 0.265 nan 8.360 nan 0.000 0.479 192 A N 0.790 123.563 122.820 -0.078 0.000 2.021 192 A HA 0.200 4.520 4.320 0.000 0.000 0.216 192 A C 2.285 179.862 177.584 -0.011 0.000 1.163 192 A CA 0.998 53.021 52.037 -0.022 0.000 0.676 192 A CB -0.465 18.490 19.000 -0.075 0.000 0.818 192 A HN 0.253 nan 8.150 nan 0.000 0.453 193 A N 0.529 123.299 122.820 -0.084 0.000 1.917 193 A HA -0.272 4.048 4.320 0.000 0.000 0.219 193 A C 1.960 179.417 177.584 -0.211 0.000 1.182 193 A CA 1.996 53.976 52.037 -0.095 0.000 0.633 193 A CB -0.653 18.295 19.000 -0.085 0.000 0.819 193 A HN 0.702 nan 8.150 nan 0.000 0.448 194 E N -1.277 118.635 120.200 -0.479 0.000 2.219 194 E HA -0.208 4.142 4.350 0.000 0.000 0.198 194 E C 0.816 177.011 176.600 -0.676 0.000 0.998 194 E CA 1.584 57.548 56.400 -0.726 0.000 0.818 194 E CB -0.183 28.832 29.700 -1.142 0.000 0.741 194 E HN 0.702 nan 8.360 nan 0.000 0.477 195 F N -0.677 119.266 119.950 -0.011 0.000 2.706 195 F HA 0.334 4.861 4.527 0.000 0.000 0.313 195 F C 0.145 176.052 175.800 0.179 0.000 1.096 195 F CA -0.407 57.630 58.000 0.062 0.000 1.219 195 F CB 0.226 39.127 39.000 -0.166 0.000 1.051 195 F HN -0.189 nan 8.300 nan 0.000 0.568 196 Q N 0.565 120.490 119.800 0.207 0.000 2.461 196 Q HA -0.203 4.137 4.340 0.000 0.000 0.273 196 Q C 0.432 176.606 176.000 0.291 0.000 1.163 196 Q CA 0.572 56.498 55.803 0.206 0.000 0.929 196 Q CB -1.613 27.232 28.738 0.178 0.000 1.334 196 Q HN 0.487 nan 8.270 nan 0.000 0.499 197 A N 0.491 123.517 122.820 0.343 0.000 2.483 197 A HA 0.282 4.603 4.320 0.000 0.000 0.238 197 A C 0.210 178.062 177.584 0.446 0.000 1.070 197 A CA 0.275 52.556 52.037 0.407 0.000 0.770 197 A CB 0.408 19.583 19.000 0.293 0.000 1.008 197 A HN 0.325 nan 8.150 nan 0.000 0.497 198 E N 0.670 121.137 120.200 0.445 0.000 2.145 198 E HA 0.322 4.672 4.350 0.000 0.000 0.270 198 E C -1.270 175.459 176.600 0.215 0.000 0.906 198 E CA -0.433 56.164 56.400 0.328 0.000 0.761 198 E CB 1.457 31.270 29.700 0.187 0.000 1.116 198 E HN 0.540 nan 8.360 nan 0.000 0.408 199 F N 5.063 124.952 119.950 -0.102 0.000 2.541 199 F HA 0.173 4.700 4.527 0.001 0.000 0.378 199 F C -0.276 175.365 175.800 -0.266 0.000 1.068 199 F CA -0.197 57.458 58.000 -0.575 0.000 1.199 199 F CB 0.211 38.958 39.000 -0.422 0.000 1.091 199 F HN 0.160 nan 8.300 nan 0.000 0.555 200 V N 2.426 121.868 119.914 -0.786 0.000 3.160 200 V HA 0.688 4.808 4.120 0.000 0.000 0.310 200 V C -0.223 175.501 176.094 -0.617 0.000 1.181 200 V CA -0.666 61.309 62.300 -0.541 0.000 1.047 200 V CB 0.987 32.665 31.823 -0.242 0.000 1.068 200 V HN 0.857 nan 8.190 nan 0.000 0.441 201 S N 0.345 115.825 115.700 -0.367 0.000 2.593 201 S HA 0.199 4.669 4.470 0.000 0.000 0.269 201 S C 1.162 175.667 174.600 -0.159 0.000 1.334 201 S CA 0.481 58.528 58.200 -0.255 0.000 1.015 201 S CB 0.896 64.004 63.200 -0.152 0.000 0.912 201 S HN 1.139 nan 8.310 nan 0.000 0.541 202 T N 2.041 116.544 114.554 -0.084 0.000 2.652 202 T HA -0.038 4.312 4.350 0.000 0.000 0.267 202 T C -0.954 173.758 174.700 0.020 0.000 1.039 202 T CA 1.602 63.721 62.100 0.033 0.000 1.153 202 T CB -2.032 66.886 68.868 0.084 0.000 0.863 202 T HN 0.556 nan 8.240 nan 0.000 0.428 203 P HA -0.111 nan 4.420 nan 0.000 0.215 203 P C 1.703 178.940 177.300 -0.105 0.000 1.163 203 P CA 1.111 64.164 63.100 -0.078 0.000 0.894 203 P CB -0.075 31.587 31.700 -0.065 0.000 0.791 204 E N -0.824 119.321 120.200 -0.092 0.000 2.110 204 E HA -0.162 4.189 4.350 0.000 0.000 0.193 204 E C 2.013 178.563 176.600 -0.084 0.000 0.988 204 E CA 0.795 57.141 56.400 -0.089 0.000 0.804 204 E CB -0.948 28.697 29.700 -0.091 0.000 0.745 204 E HN 0.173 nan 8.360 nan 0.000 0.458 205 L N 0.759 121.940 121.223 -0.071 0.000 2.012 205 L HA -0.168 4.172 4.340 0.000 0.000 0.210 205 L C 2.266 179.095 176.870 -0.068 0.000 1.073 205 L CA 2.154 56.977 54.840 -0.028 0.000 0.748 205 L CB -0.510 41.572 42.059 0.039 0.000 0.891 205 L HN 0.056 nan 8.230 nan 0.000 0.431 206 A N -0.586 122.123 122.820 -0.186 0.000 1.902 206 A HA -0.137 4.184 4.320 0.000 0.000 0.217 206 A C 2.444 179.873 177.584 -0.258 0.000 1.181 206 A CA 1.802 53.598 52.037 -0.402 0.000 0.623 206 A CB -1.207 17.307 19.000 -0.809 0.000 0.818 206 A HN 0.581 nan 8.150 nan 0.000 0.443 207 A N -1.232 121.473 122.820 -0.191 0.000 1.908 207 A HA -0.182 4.138 4.320 0.000 0.000 0.218 207 A C 2.104 179.623 177.584 -0.109 0.000 1.181 207 A CA 1.727 53.680 52.037 -0.141 0.000 0.627 207 A CB -0.358 18.576 19.000 -0.110 0.000 0.818 207 A HN 0.516 nan 8.150 nan 0.000 0.445 208 Q N -0.015 119.734 119.800 -0.085 0.000 2.376 208 Q HA 0.149 4.489 4.340 0.000 0.000 0.206 208 Q C 0.297 176.270 176.000 -0.046 0.000 0.921 208 Q CA 0.282 56.051 55.803 -0.056 0.000 0.911 208 Q CB 0.029 28.747 28.738 -0.034 0.000 1.032 208 Q HN 0.525 nan 8.270 nan 0.000 0.510 209 S N 1.798 117.472 115.700 -0.044 0.000 2.562 209 S HA 0.123 4.594 4.470 0.000 0.000 0.275 209 S C 0.469 175.023 174.600 -0.076 0.000 1.281 209 S CA -0.477 57.716 58.200 -0.013 0.000 1.045 209 S CB 1.013 64.240 63.200 0.045 0.000 0.962 209 S HN 0.131 nan 8.310 nan 0.000 0.503 210 D N 0.499 120.852 120.400 -0.079 0.000 2.327 210 D HA 0.149 4.789 4.640 0.000 0.000 0.205 210 D C -0.416 175.525 176.300 -0.599 0.000 0.989 210 D CA 0.976 54.793 54.000 -0.305 0.000 0.873 210 D CB 0.213 40.873 40.800 -0.233 0.000 0.955 210 D HN 0.381 nan 8.370 nan 0.000 0.515 211 F N 0.603 120.552 119.950 -0.002 0.000 2.556 211 F HA 0.400 4.927 4.527 0.001 0.000 0.314 211 F C -0.108 175.731 175.800 0.064 0.000 1.106 211 F CA -0.978 57.036 58.000 0.024 0.000 0.911 211 F CB 2.199 41.197 39.000 -0.003 0.000 1.190 211 F HN -0.337 nan 8.300 nan 0.000 0.448 212 I N 4.143 124.868 120.570 0.259 0.000 2.406 212 I HA 0.468 4.638 4.170 0.000 0.000 0.290 212 I C -0.839 175.341 176.117 0.104 0.000 0.999 212 I CA -0.799 60.649 61.300 0.246 0.000 1.124 212 I CB 1.712 39.981 38.000 0.447 0.000 1.289 212 I HN 0.229 nan 8.210 nan 0.000 0.441 213 V N 6.854 126.806 119.914 0.063 0.000 2.444 213 V HA 0.376 4.497 4.120 0.000 0.000 0.294 213 V C 0.067 176.130 176.094 -0.052 0.000 1.022 213 V CA -0.815 61.454 62.300 -0.052 0.000 0.850 213 V CB 2.067 33.864 31.823 -0.043 0.000 0.992 213 V HN 0.401 nan 8.190 nan 0.000 0.426 214 V N 4.018 123.847 119.914 -0.141 0.000 2.385 214 V HA 0.641 4.762 4.120 0.000 0.000 0.269 214 V C 0.772 176.820 176.094 -0.077 0.000 1.043 214 V CA 0.191 62.437 62.300 -0.090 0.000 0.906 214 V CB 1.085 32.840 31.823 -0.113 0.000 0.995 214 V HN 1.038 nan 8.190 nan 0.000 0.467 215 A N 4.136 126.933 122.820 -0.037 0.000 2.992 215 A HA 0.524 4.845 4.320 0.000 0.000 0.263 215 A C 0.262 177.844 177.584 -0.003 0.000 0.928 215 A CA -0.223 51.795 52.037 -0.030 0.000 1.061 215 A CB -0.022 18.955 19.000 -0.038 0.000 1.173 215 A HN 0.909 nan 8.150 nan 0.000 0.482 216 C N -1.621 117.680 119.300 0.001 0.000 2.423 216 C HA 0.883 5.343 4.460 0.000 0.000 0.378 216 C C 0.685 175.687 174.990 0.020 0.000 1.244 216 C CA -0.637 58.393 59.018 0.019 0.000 1.978 216 C CB 0.891 28.643 27.740 0.021 0.000 2.252 216 C HN 0.413 nan 8.230 nan 0.000 0.526 217 S N 0.335 116.053 115.700 0.030 0.000 2.592 217 S HA 0.431 4.902 4.470 0.000 0.000 0.271 217 S C -0.353 174.260 174.600 0.021 0.000 1.326 217 S CA -0.323 57.897 58.200 0.033 0.000 1.024 217 S CB 0.681 63.902 63.200 0.036 0.000 0.921 217 S HN 0.758 nan 8.310 nan 0.000 0.527 218 L N 3.680 124.916 121.223 0.023 0.000 2.278 218 L HA 0.480 4.820 4.340 0.000 0.000 0.287 218 L C 0.213 177.090 176.870 0.011 0.000 1.072 218 L CA 0.525 55.373 54.840 0.013 0.000 0.819 218 L CB -0.162 41.906 42.059 0.014 0.000 1.176 218 L HN 0.856 nan 8.230 nan 0.000 0.435 219 T N 1.806 116.363 114.554 0.005 0.000 2.864 219 T HA 0.564 4.914 4.350 0.000 0.000 0.299 219 T C -2.188 172.511 174.700 -0.001 0.000 1.166 219 T CA -1.572 60.531 62.100 0.004 0.000 1.007 219 T CB 1.462 70.335 68.868 0.007 0.000 1.219 219 T HN 0.256 nan 8.240 nan 0.000 0.506 220 P HA -0.116 nan 4.420 nan 0.000 0.216 220 P C 1.654 178.951 177.300 -0.006 0.000 1.154 220 P CA 1.950 65.048 63.100 -0.003 0.000 0.865 220 P CB -0.350 31.350 31.700 -0.001 0.000 0.789 221 A N -0.953 121.866 122.820 -0.003 0.000 2.070 221 A HA -0.142 4.178 4.320 0.000 0.000 0.220 221 A C 1.974 179.550 177.584 -0.014 0.000 1.159 221 A CA 2.249 54.284 52.037 -0.004 0.000 0.656 221 A CB -1.497 17.507 19.000 0.006 0.000 0.800 221 A HN 0.397 nan 8.150 nan 0.000 0.453 222 T N -3.118 111.426 114.554 -0.016 0.000 3.010 222 T HA 0.213 4.563 4.350 0.000 0.000 0.257 222 T C 0.458 175.134 174.700 -0.039 0.000 1.020 222 T CA 0.250 62.332 62.100 -0.031 0.000 0.938 222 T CB -0.203 68.652 68.868 -0.021 0.000 1.049 222 T HN 0.484 nan 8.240 nan 0.000 0.522 223 E N 1.461 121.645 120.200 -0.027 0.000 2.351 223 E HA 0.386 4.737 4.350 0.000 0.000 0.266 223 E C 1.290 177.869 176.600 -0.036 0.000 1.031 223 E CA 0.810 57.194 56.400 -0.025 0.000 0.911 223 E CB -0.482 29.210 29.700 -0.014 0.000 0.986 223 E HN 0.484 nan 8.360 nan 0.000 0.446 224 G N 3.932 112.708 108.800 -0.040 0.000 2.155 224 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 224 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 224 G C 0.605 175.445 174.900 -0.100 0.000 0.983 224 G CA 0.441 45.511 45.100 -0.050 0.000 0.676 224 G HN 0.608 nan 8.290 nan 0.000 0.528 225 L N 0.684 121.832 121.223 -0.126 0.000 1.990 225 L HA 0.018 4.358 4.340 0.000 0.000 0.213 225 L C 2.029 178.679 176.870 -0.367 0.000 1.072 225 L CA 2.418 57.141 54.840 -0.196 0.000 0.755 225 L CB -0.544 41.401 42.059 -0.190 0.000 0.889 225 L HN 0.478 nan 8.230 nan 0.000 0.432 226 C N 2.343 121.362 119.300 -0.468 0.000 2.365 226 C HA 0.308 4.769 4.460 0.000 0.000 0.412 226 C C 0.589 175.189 174.990 -0.650 0.000 1.023 226 C CA -0.836 57.687 59.018 -0.826 0.000 1.287 226 C CB -2.653 24.648 27.740 -0.731 0.000 1.675 226 C HN 0.668 nan 8.230 nan 0.000 0.520 227 N N 1.281 119.671 118.700 -0.518 0.000 3.061 227 N HA 0.262 5.002 4.740 0.000 0.000 0.346 227 N C 0.906 176.267 175.510 -0.250 0.000 1.392 227 N CA -0.963 51.928 53.050 -0.265 0.000 0.762 227 N CB 0.307 38.738 38.487 -0.094 0.000 1.367 227 N HN 0.221 nan 8.380 nan 0.000 0.607 228 K N -0.707 119.701 120.400 0.014 0.000 2.063 228 K HA -0.133 4.187 4.320 0.000 0.000 0.208 228 K C 0.454 177.073 176.600 0.030 0.000 1.048 228 K CA 1.766 58.118 56.287 0.108 0.000 0.928 228 K CB -0.282 32.268 32.500 0.084 0.000 0.713 228 K HN 0.430 nan 8.250 nan 0.000 0.442 229 D N 0.008 120.397 120.400 -0.017 0.000 2.144 229 D HA -0.173 4.467 4.640 0.000 0.000 0.199 229 D C 1.657 177.918 176.300 -0.064 0.000 0.984 229 D CA 0.910 54.892 54.000 -0.030 0.000 0.834 229 D CB -0.251 40.535 40.800 -0.024 0.000 0.955 229 D HN 0.220 nan 8.370 nan 0.000 0.465 230 F N 0.723 120.504 119.950 -0.282 0.000 2.084 230 F HA -0.175 4.352 4.527 0.001 0.000 0.296 230 F C 1.987 177.584 175.800 -0.337 0.000 1.111 230 F CA 1.243 59.021 58.000 -0.371 0.000 1.224 230 F CB -0.284 38.379 39.000 -0.560 0.000 0.991 230 F HN -0.206 nan 8.300 nan 0.000 0.471 231 F N 0.679 120.621 119.950 -0.014 0.000 2.171 231 F HA -0.174 4.354 4.527 0.000 0.000 0.300 231 F C 2.573 178.270 175.800 -0.172 0.000 1.090 231 F CA 1.379 59.296 58.000 -0.137 0.000 1.293 231 F CB -1.537 37.401 39.000 -0.102 0.000 1.013 231 F HN 0.075 nan 8.300 nan 0.000 0.486 232 Q N 1.219 121.038 119.800 0.031 0.000 2.077 232 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 232 Q C 0.796 176.736 176.000 -0.099 0.000 0.989 232 Q CA 1.642 57.427 55.803 -0.030 0.000 0.853 232 Q CB -0.201 28.520 28.738 -0.028 0.000 0.907 232 Q HN 0.302 nan 8.270 nan 0.000 0.418 236 E N -0.003 120.104 120.200 -0.156 0.000 2.472 236 E HA -0.110 4.240 4.350 0.000 0.000 0.200 236 E C 0.548 177.015 176.600 -0.222 0.000 1.046 236 E CA 1.561 57.870 56.400 -0.152 0.000 0.871 236 E CB -0.117 29.518 29.700 -0.108 0.000 0.806 236 E HN 0.628 nan 8.360 nan 0.000 0.533 237 T N -1.993 112.361 114.554 -0.333 0.000 3.086 237 T HA 0.504 4.854 4.350 0.000 0.000 0.250 237 T C 0.659 174.950 174.700 -0.682 0.000 1.074 237 T CA -0.082 61.632 62.100 -0.643 0.000 0.988 237 T CB 0.549 68.953 68.868 -0.773 0.000 0.988 237 T HN 0.290 nan 8.240 nan 0.000 0.530 238 A N 0.990 123.556 122.820 -0.423 0.000 2.279 238 A HA 0.738 5.058 4.320 0.000 0.000 0.303 238 A C -0.314 177.100 177.584 -0.284 0.000 1.108 238 A CA -0.627 51.165 52.037 -0.408 0.000 0.830 238 A CB 1.008 19.849 19.000 -0.264 0.000 1.106 238 A HN 0.306 nan 8.150 nan 0.000 0.493 239 V N 0.977 120.711 119.914 -0.300 0.000 2.495 239 V HA 0.456 4.576 4.120 0.000 0.000 0.298 239 V C -1.024 175.160 176.094 0.150 0.000 1.031 239 V CA -0.268 61.998 62.300 -0.057 0.000 0.871 239 V CB 1.347 33.151 31.823 -0.032 0.000 0.988 239 V HN 0.752 nan 8.190 nan 0.000 0.432 240 F N 6.354 126.343 119.950 0.065 0.000 2.426 240 F HA 0.738 5.265 4.527 0.000 0.000 0.348 240 F C -0.791 175.079 175.800 0.117 0.000 1.124 240 F CA -0.805 57.279 58.000 0.141 0.000 1.008 240 F CB 0.983 40.113 39.000 0.216 0.000 1.139 240 F HN 0.223 nan 8.300 nan 0.000 0.452 241 I N 5.521 125.757 120.570 -0.557 0.000 2.436 241 I HA 0.290 4.460 4.170 0.000 0.000 0.289 241 I C -0.941 174.774 176.117 -0.671 0.000 1.010 241 I CA -0.835 60.195 61.300 -0.450 0.000 1.098 241 I CB 1.367 39.257 38.000 -0.183 0.000 1.266 241 I HN 0.553 nan 8.210 nan 0.000 0.434 242 N N 6.126 124.524 118.700 -0.504 0.000 2.442 242 N HA 0.506 5.246 4.740 0.000 0.000 0.274 242 N C 0.008 175.401 175.510 -0.195 0.000 1.002 242 N CA -0.488 52.358 53.050 -0.339 0.000 0.910 242 N CB 1.238 39.593 38.487 -0.220 0.000 1.244 242 N HN 0.573 nan 8.380 nan 0.000 0.492 243 I N -0.027 120.446 120.570 -0.161 0.000 4.050 243 I HA 0.470 4.641 4.170 0.000 0.000 0.327 243 I C 0.593 176.642 176.117 -0.115 0.000 1.473 243 I CA -0.268 60.952 61.300 -0.134 0.000 1.124 243 I CB 0.578 38.517 38.000 -0.101 0.000 1.129 243 I HN 0.112 nan 8.210 nan 0.000 0.428 244 S N 0.879 116.518 115.700 -0.103 0.000 2.407 244 S HA 0.439 4.910 4.470 0.000 0.000 0.160 244 S C 0.589 175.143 174.600 -0.077 0.000 1.066 244 S CA 0.168 58.331 58.200 -0.062 0.000 1.501 244 S CB 0.151 63.327 63.200 -0.041 0.000 0.675 244 S HN 0.272 nan 8.310 nan 0.000 0.421 245 R N -0.176 120.289 120.500 -0.058 0.000 2.795 245 R HA 0.450 4.790 4.340 0.000 0.000 0.275 245 R C 1.061 177.332 176.300 -0.049 0.000 0.981 245 R CA -0.295 55.772 56.100 -0.056 0.000 0.917 245 R CB 0.739 31.033 30.300 -0.011 0.000 1.202 245 R HN 0.554 nan 8.270 nan 0.000 0.469 246 G N 0.705 109.472 108.800 -0.054 0.000 2.442 246 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 246 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 246 G C 0.443 175.341 174.900 -0.002 0.000 1.141 246 G CA 0.723 45.805 45.100 -0.030 0.000 0.763 246 G HN 0.502 nan 8.290 nan 0.000 0.554 247 D N -0.108 120.287 120.400 -0.008 0.000 2.378 247 D HA 0.014 4.655 4.640 0.000 0.000 0.227 247 D C 2.435 178.734 176.300 -0.003 0.000 1.012 247 D CA 0.016 54.014 54.000 -0.003 0.000 0.905 247 D CB 0.193 40.987 40.800 -0.009 0.000 0.895 247 D HN 0.232 nan 8.370 nan 0.000 0.532 248 V N 0.001 119.914 119.914 -0.002 0.000 2.548 248 V HA -0.075 4.045 4.120 0.000 0.000 0.249 248 V C 1.097 177.185 176.094 -0.010 0.000 1.055 248 V CA 0.700 62.992 62.300 -0.013 0.000 1.065 248 V CB 0.093 31.909 31.823 -0.012 0.000 0.681 248 V HN -0.015 nan 8.190 nan 0.000 0.462 249 V N 1.183 121.126 119.914 0.048 0.000 2.539 249 V HA 0.282 4.403 4.120 0.000 0.000 0.292 249 V C 0.166 176.310 176.094 0.083 0.000 1.045 249 V CA -0.672 61.688 62.300 0.101 0.000 0.945 249 V CB 1.597 33.559 31.823 0.232 0.000 0.993 249 V HN 0.421 nan 8.190 nan 0.000 0.464 250 N N 3.324 122.085 118.700 0.101 0.000 2.437 250 N HA 0.158 4.898 4.740 0.000 0.000 0.243 250 N C 0.749 176.366 175.510 0.178 0.000 1.041 250 N CA 0.045 53.163 53.050 0.114 0.000 0.940 250 N CB 1.480 40.022 38.487 0.092 0.000 1.133 250 N HN 0.693 nan 8.380 nan 0.000 0.506 251 Q N 1.832 121.717 119.800 0.142 0.000 2.124 251 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 251 Q C 0.471 176.574 176.000 0.172 0.000 0.977 251 Q CA 1.387 57.288 55.803 0.163 0.000 0.850 251 Q CB 0.286 29.118 28.738 0.157 0.000 0.901 251 Q HN 0.599 nan 8.270 nan 0.000 0.429 252 D N 0.256 120.740 120.400 0.141 0.000 2.144 252 D HA -0.132 4.509 4.640 0.000 0.000 0.200 252 D C 1.261 177.650 176.300 0.149 0.000 0.978 252 D CA 0.937 55.011 54.000 0.123 0.000 0.833 252 D CB -0.091 40.753 40.800 0.073 0.000 0.961 252 D HN 0.199 nan 8.370 nan 0.000 0.470 253 D N 0.226 120.724 120.400 0.163 0.000 2.117 253 D HA -0.119 4.522 4.640 0.000 0.000 0.198 253 D C 2.195 178.527 176.300 0.053 0.000 0.982 253 D CA 0.269 54.390 54.000 0.202 0.000 0.828 253 D CB -0.300 40.696 40.800 0.326 0.000 0.967 253 D HN 0.147 nan 8.370 nan 0.000 0.464 254 L N 0.226 121.426 121.223 -0.039 0.000 1.989 254 L HA -0.220 4.120 4.340 0.000 0.000 0.211 254 L C 2.344 179.035 176.870 -0.298 0.000 1.071 254 L CA 1.583 56.094 54.840 -0.550 0.000 0.749 254 L CB -0.914 40.989 42.059 -0.261 0.000 0.890 254 L HN 0.038 nan 8.230 nan 0.000 0.431 255 Y N 0.111 120.323 120.300 -0.146 0.000 2.081 255 Y HA -0.378 4.172 4.550 0.001 0.000 0.280 255 Y C 2.780 178.609 175.900 -0.118 0.000 1.163 255 Y CA 2.452 60.492 58.100 -0.101 0.000 1.135 255 Y CB -0.611 37.814 38.460 -0.057 0.000 0.970 255 Y HN 0.430 nan 8.280 nan 0.000 0.498 256 Q N 0.756 120.511 119.800 -0.076 0.000 2.061 256 Q HA -0.172 4.169 4.340 0.000 0.000 0.204 256 Q C 2.371 178.234 176.000 -0.228 0.000 0.984 256 Q CA 2.323 58.046 55.803 -0.132 0.000 0.846 256 Q CB -0.963 27.802 28.738 0.044 0.000 0.902 256 Q HN 0.578 nan 8.270 nan 0.000 0.421 257 A N 0.051 122.725 122.820 -0.244 0.000 1.908 257 A HA -0.151 4.169 4.320 0.000 0.000 0.218 257 A C 2.178 179.584 177.584 -0.296 0.000 1.181 257 A CA 1.608 53.482 52.037 -0.272 0.000 0.627 257 A CB -0.799 17.938 19.000 -0.439 0.000 0.818 257 A HN 0.459 nan 8.150 nan 0.000 0.445 258 L N -1.151 119.856 121.223 -0.360 0.000 2.109 258 L HA -0.117 4.223 4.340 0.000 0.000 0.207 258 L C 3.014 179.698 176.870 -0.309 0.000 1.086 258 L CA 0.905 55.566 54.840 -0.298 0.000 0.760 258 L CB -0.421 41.478 42.059 -0.266 0.000 0.910 258 L HN 0.435 nan 8.230 nan 0.000 0.437 259 A N -0.295 122.249 122.820 -0.460 0.000 1.929 259 A HA -0.140 4.181 4.320 0.000 0.000 0.216 259 A C 2.414 179.854 177.584 -0.241 0.000 1.176 259 A CA 1.585 53.361 52.037 -0.436 0.000 0.628 259 A CB -0.399 18.165 19.000 -0.727 0.000 0.816 259 A HN 0.464 nan 8.150 nan 0.000 0.444 260 S N -2.138 113.439 115.700 -0.206 0.000 2.548 260 S HA 0.391 4.862 4.470 0.000 0.000 0.215 260 S C 1.303 175.839 174.600 -0.106 0.000 0.976 260 S CA 1.062 59.186 58.200 -0.126 0.000 0.908 260 S CB -0.092 63.050 63.200 -0.096 0.000 0.781 260 S HN 1.906 nan 8.310 nan 0.000 0.519 261 G N 1.422 110.147 108.800 -0.125 0.000 2.137 261 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 261 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 261 G C 0.590 175.432 174.900 -0.097 0.000 1.002 261 G CA 0.398 45.437 45.100 -0.101 0.000 0.702 261 G HN 0.518 nan 8.290 nan 0.000 0.515 262 K N -0.456 119.881 120.400 -0.105 0.000 2.211 262 K HA 0.192 4.513 4.320 0.000 0.000 0.203 262 K C 1.549 178.091 176.600 -0.097 0.000 1.050 262 K CA 1.501 57.736 56.287 -0.087 0.000 0.945 262 K CB -0.015 32.447 32.500 -0.062 0.000 0.732 262 K HN 0.862 nan 8.250 nan 0.000 0.451 263 I N -6.011 114.488 120.570 -0.119 0.000 3.042 263 I HA 0.447 4.618 4.170 0.000 0.000 0.310 263 I C 0.483 176.531 176.117 -0.114 0.000 1.117 263 I CA -0.880 60.350 61.300 -0.116 0.000 1.003 263 I CB 2.005 39.953 38.000 -0.087 0.000 1.228 263 I HN -0.267 nan 8.210 nan 0.000 0.443 264 A N 2.820 125.568 122.820 -0.119 0.000 1.898 264 A HA 0.678 4.998 4.320 0.000 0.000 0.214 264 A C 1.091 178.655 177.584 -0.033 0.000 1.183 264 A CA 1.328 53.319 52.037 -0.076 0.000 0.622 264 A CB -0.406 18.526 19.000 -0.115 0.000 0.824 264 A HN 1.410 nan 8.150 nan 0.000 0.444 265 A N -2.993 119.813 122.820 -0.024 0.000 2.567 265 A HA 0.687 5.008 4.320 0.000 0.000 0.291 265 A C -0.818 176.798 177.584 0.055 0.000 1.048 265 A CA 0.030 52.071 52.037 0.007 0.000 0.661 265 A CB -0.046 18.971 19.000 0.029 0.000 1.288 265 A HN 1.763 nan 8.150 nan 0.000 0.424 266 A N -0.510 122.350 122.820 0.067 0.000 2.498 266 A HA 0.929 5.250 4.320 0.000 0.000 0.298 266 A C -0.133 177.497 177.584 0.076 0.000 1.075 266 A CA -0.149 51.969 52.037 0.134 0.000 0.714 266 A CB 1.766 20.893 19.000 0.212 0.000 1.299 266 A HN 2.390 nan 8.150 nan 0.000 0.407 267 G N 0.635 109.463 108.800 0.048 0.000 2.683 267 G HA2 0.588 4.548 3.960 0.000 0.000 0.299 267 G HA3 0.588 4.548 3.960 0.000 0.000 0.299 267 G C -1.133 173.746 174.900 -0.035 0.000 1.432 267 G CA -0.405 44.696 45.100 0.003 0.000 0.978 267 G HN 0.674 nan 8.290 nan 0.000 0.513 268 L N 1.781 122.993 121.223 -0.019 0.000 2.341 268 L HA 0.445 4.785 4.340 0.000 0.000 0.278 268 L C 0.306 177.138 176.870 -0.063 0.000 1.005 268 L CA -0.814 54.001 54.840 -0.041 0.000 0.818 268 L CB 2.431 44.493 42.059 0.004 0.000 1.259 268 L HN 0.554 nan 8.230 nan 0.000 0.418 269 D N 1.335 121.673 120.400 -0.104 0.000 2.367 269 D HA 0.089 4.729 4.640 0.000 0.000 0.207 269 D C -0.067 176.105 176.300 -0.213 0.000 1.034 269 D CA 0.346 54.275 54.000 -0.119 0.000 0.861 269 D CB 0.797 41.526 40.800 -0.118 0.000 0.943 269 D HN 0.271 nan 8.370 nan 0.000 0.515 270 V N -1.669 118.109 119.914 -0.226 0.000 2.876 270 V HA 0.868 4.988 4.120 0.000 0.000 0.312 270 V C -0.247 175.766 176.094 -0.135 0.000 1.085 270 V CA -0.310 61.817 62.300 -0.289 0.000 0.945 270 V CB 1.410 33.014 31.823 -0.366 0.000 1.017 270 V HN 0.109 nan 8.190 nan 0.000 0.428 271 T N -0.345 114.146 114.554 -0.105 0.000 2.812 271 T HA 0.813 5.163 4.350 0.000 0.000 0.294 271 T C -0.452 174.209 174.700 -0.065 0.000 1.159 271 T CA -0.102 61.953 62.100 -0.076 0.000 1.008 271 T CB 1.748 70.558 68.868 -0.097 0.000 1.289 271 T HN 1.950 nan 8.240 nan 0.000 0.514 272 S N 1.112 116.769 115.700 -0.072 0.000 2.707 272 S HA 0.733 5.203 4.470 0.000 0.000 0.303 272 S C -2.856 171.697 174.600 -0.080 0.000 1.132 272 S CA -1.121 57.045 58.200 -0.056 0.000 1.046 272 S CB 1.213 64.397 63.200 -0.027 0.000 1.004 272 S HN 0.824 nan 8.310 nan 0.000 0.483 273 P HA 0.464 nan 4.420 nan 0.000 0.293 273 P C -0.928 176.346 177.300 -0.045 0.000 1.304 273 P CA -0.575 62.499 63.100 -0.042 0.000 0.767 273 P CB 0.628 32.312 31.700 -0.026 0.000 1.247 274 E N 0.290 120.479 120.200 -0.020 0.000 2.165 274 E HA 0.372 4.722 4.350 0.000 0.000 0.266 274 E C -1.842 174.758 176.600 0.001 0.000 0.889 274 E CA -1.644 54.754 56.400 -0.002 0.000 0.756 274 E CB 0.762 30.485 29.700 0.037 0.000 1.131 274 E HN 0.432 nan 8.360 nan 0.000 0.411 275 P HA 0.183 nan 4.420 nan 0.000 0.276 275 P C -0.785 176.500 177.300 -0.025 0.000 1.244 275 P CA -0.760 62.337 63.100 -0.004 0.000 0.801 275 P CB 0.801 32.503 31.700 0.005 0.000 1.006 276 L N 3.155 124.352 121.223 -0.045 0.000 2.380 276 L HA 0.324 4.664 4.340 0.000 0.000 0.273 276 L C -2.155 174.696 176.870 -0.032 0.000 1.138 276 L CA -1.694 53.093 54.840 -0.087 0.000 0.832 276 L CB -0.492 41.485 42.059 -0.136 0.000 1.124 276 L HN 0.304 nan 8.230 nan 0.000 0.454 277 P HA 0.117 nan 4.420 nan 0.000 0.268 277 P C 0.549 177.884 177.300 0.059 0.000 1.205 277 P CA -0.047 63.076 63.100 0.039 0.000 0.771 277 P CB 0.423 32.165 31.700 0.070 0.000 0.858 278 T N -1.678 112.903 114.554 0.044 0.000 2.962 278 T HA -0.149 4.201 4.350 0.000 0.000 0.270 278 T C 1.050 175.782 174.700 0.052 0.000 1.088 278 T CA 1.095 63.221 62.100 0.043 0.000 1.127 278 T CB -0.740 68.146 68.868 0.030 0.000 0.883 278 T HN 0.453 nan 8.240 nan 0.000 0.493 279 N N 0.400 119.132 118.700 0.053 0.000 2.322 279 N HA -0.047 4.693 4.740 0.000 0.000 0.194 279 N C 0.273 175.801 175.510 0.031 0.000 1.126 279 N CA -0.321 52.749 53.050 0.033 0.000 0.845 279 N CB -0.942 37.552 38.487 0.012 0.000 0.976 279 N HN 0.569 nan 8.380 nan 0.000 0.475 280 H N 1.805 120.861 119.070 -0.024 0.000 2.848 280 H HA 0.073 4.629 4.556 0.000 0.000 0.341 280 H C -1.432 173.863 175.328 -0.054 0.000 1.060 280 H CA -0.907 55.117 56.048 -0.040 0.000 1.444 280 H CB 1.516 31.265 29.762 -0.023 0.000 1.446 280 H HN -0.073 nan 8.280 nan 0.000 0.583 281 P HA -0.207 nan 4.420 nan 0.000 0.216 281 P C 1.871 179.140 177.300 -0.052 0.000 1.154 281 P CA 1.152 63.995 63.100 -0.429 0.000 0.865 281 P CB 0.153 31.314 31.700 -0.898 0.000 0.789 282 L N -1.828 119.483 121.223 0.146 0.000 2.261 282 L HA -0.163 4.177 4.340 0.000 0.000 0.216 282 L C 2.099 179.089 176.870 0.199 0.000 1.114 282 L CA 1.098 56.117 54.840 0.297 0.000 0.777 282 L CB -0.614 41.661 42.059 0.360 0.000 0.910 282 L HN 0.048 nan 8.230 nan 0.000 0.440 283 L N -0.821 120.502 121.223 0.166 0.000 2.558 283 L HA -0.034 4.307 4.340 0.000 0.000 0.225 283 L C 2.222 179.138 176.870 0.078 0.000 1.128 283 L CA 0.641 55.544 54.840 0.104 0.000 0.868 283 L CB -0.234 41.880 42.059 0.092 0.000 1.006 283 L HN 0.328 nan 8.230 nan 0.000 0.454 284 T N -2.956 111.650 114.554 0.087 0.000 3.129 284 T HA 0.165 4.515 4.350 0.000 0.000 0.251 284 T C 0.632 175.380 174.700 0.080 0.000 1.117 284 T CA -0.010 62.134 62.100 0.074 0.000 1.034 284 T CB -0.103 68.807 68.868 0.069 0.000 0.968 284 T HN 0.032 nan 8.240 nan 0.000 0.526 285 L N 1.764 123.039 121.223 0.087 0.000 2.272 285 L HA 0.447 4.787 4.340 0.000 0.000 0.289 285 L C 1.117 178.000 176.870 0.022 0.000 1.032 285 L CA -0.804 54.066 54.840 0.051 0.000 0.810 285 L CB 1.610 43.696 42.059 0.046 0.000 1.205 285 L HN 0.066 nan 8.230 nan 0.000 0.422 286 K N 1.610 122.013 120.400 0.004 0.000 2.442 286 K HA -0.070 4.250 4.320 0.000 0.000 0.198 286 K C 0.830 177.420 176.600 -0.016 0.000 1.042 286 K CA 0.702 56.984 56.287 -0.007 0.000 0.958 286 K CB -0.029 32.463 32.500 -0.014 0.000 0.766 286 K HN 0.599 nan 8.250 nan 0.000 0.474 287 N N 0.247 118.935 118.700 -0.020 0.000 2.321 287 N HA -0.000 4.740 4.740 0.000 0.000 0.242 287 N C -0.879 174.627 175.510 -0.007 0.000 1.141 287 N CA -0.349 52.689 53.050 -0.019 0.000 0.864 287 N CB -0.127 38.343 38.487 -0.029 0.000 1.100 287 N HN -0.044 nan 8.380 nan 0.000 0.510 288 C N 0.857 120.160 119.300 0.006 0.000 2.369 288 C HA 0.650 5.110 4.460 0.000 0.000 0.322 288 C C -0.625 174.380 174.990 0.025 0.000 1.258 288 C CA -0.381 58.652 59.018 0.025 0.000 1.487 288 C CB 0.535 28.302 27.740 0.044 0.000 2.165 288 C HN 0.185 nan 8.230 nan 0.000 0.483 289 V N 7.671 127.598 119.914 0.023 0.000 2.384 289 V HA 0.525 4.645 4.120 0.000 0.000 0.287 289 V C -0.189 175.912 176.094 0.011 0.000 1.020 289 V CA -0.247 62.060 62.300 0.012 0.000 0.850 289 V CB 1.446 33.270 31.823 0.002 0.000 0.987 289 V HN 0.743 nan 8.190 nan 0.000 0.436 290 I N 5.914 126.490 120.570 0.009 0.000 2.418 290 I HA 0.471 4.642 4.170 0.000 0.000 0.287 290 I C -0.557 175.557 176.117 -0.005 0.000 1.008 290 I CA -0.348 60.953 61.300 0.001 0.000 1.104 290 I CB 1.753 39.758 38.000 0.007 0.000 1.264 290 I HN 0.366 nan 8.210 nan 0.000 0.438 291 L N 7.579 128.794 121.223 -0.013 0.000 2.334 291 L HA 0.518 4.858 4.340 0.000 0.000 0.272 291 L C -2.032 174.839 176.870 0.001 0.000 1.020 291 L CA -1.633 53.202 54.840 -0.007 0.000 0.812 291 L CB 1.437 43.488 42.059 -0.013 0.000 1.264 291 L HN 0.373 nan 8.230 nan 0.000 0.439 292 P HA 0.078 nan 4.420 nan 0.000 0.214 292 P C -0.193 177.172 177.300 0.108 0.000 1.807 292 P CA -0.083 63.042 63.100 0.042 0.000 0.921 292 P CB -0.399 31.317 31.700 0.027 0.000 1.835 293 H N 1.046 120.097 119.070 -0.032 0.000 2.827 293 H HA -0.116 4.440 4.556 0.000 0.000 0.330 293 H C 0.383 175.688 175.328 -0.038 0.000 1.236 293 H CA -0.143 55.883 56.048 -0.036 0.000 1.165 293 H CB -0.983 28.756 29.762 -0.038 0.000 1.532 293 H HN 0.386 nan 8.280 nan 0.000 0.434 294 I N -2.605 118.032 120.570 0.112 0.000 3.941 294 I HA 0.342 4.512 4.170 0.000 0.000 0.335 294 I C 1.979 178.112 176.117 0.028 0.000 1.402 294 I CA 0.224 61.547 61.300 0.038 0.000 1.112 294 I CB 0.275 38.278 38.000 0.004 0.000 1.043 294 I HN 0.332 nan 8.210 nan 0.000 0.395 295 G N 2.598 111.438 108.800 0.067 0.000 2.703 295 G HA2 -0.407 3.553 3.960 0.000 0.000 0.222 295 G HA3 -0.407 3.553 3.960 0.000 0.000 0.222 295 G C 1.493 176.396 174.900 0.005 0.000 1.183 295 G CA 1.610 46.730 45.100 0.034 0.000 0.775 295 G HN 0.647 nan 8.290 nan 0.000 0.615 296 S N -0.174 115.526 115.700 0.000 0.000 2.660 296 S HA 0.611 5.081 4.470 0.000 0.000 0.227 296 S C 1.038 175.611 174.600 -0.045 0.000 0.948 296 S CA 0.492 58.677 58.200 -0.024 0.000 0.948 296 S CB 0.606 63.788 63.200 -0.029 0.000 0.779 296 S HN 0.735 nan 8.310 nan 0.000 0.487 297 A N 2.523 125.312 122.820 -0.051 0.000 3.056 297 A HA 0.520 4.840 4.320 0.000 0.000 0.274 297 A C 0.698 178.211 177.584 -0.118 0.000 1.661 297 A CA -0.344 51.640 52.037 -0.087 0.000 1.363 297 A CB -1.027 17.925 19.000 -0.080 0.000 1.139 297 A HN 0.575 nan 8.150 nan 0.000 0.598 298 T N -2.939 111.548 114.554 -0.112 0.000 2.908 298 T HA 0.457 4.807 4.350 0.000 0.000 0.290 298 T C 0.875 175.491 174.700 -0.140 0.000 1.034 298 T CA -0.601 61.418 62.100 -0.134 0.000 1.010 298 T CB 0.829 69.673 68.868 -0.040 0.000 1.068 298 T HN 0.439 nan 8.240 nan 0.000 0.481 299 H N 0.951 120.017 119.070 -0.007 0.000 2.289 299 H HA -0.116 4.441 4.556 0.000 0.000 0.296 299 H C 2.349 177.672 175.328 -0.010 0.000 1.091 299 H CA 2.280 58.323 56.048 -0.008 0.000 1.274 299 H CB -0.083 29.676 29.762 -0.006 0.000 1.364 299 H HN 0.515 nan 8.280 nan 0.000 0.490 300 R N 0.759 121.330 120.500 0.119 0.000 2.083 300 R HA -0.098 4.242 4.340 0.000 0.000 0.237 300 R C 2.407 178.721 176.300 0.025 0.000 1.137 300 R CA 2.140 58.274 56.100 0.058 0.000 0.951 300 R CB -0.952 29.374 30.300 0.043 0.000 0.851 300 R HN 0.232 nan 8.270 nan 0.000 0.434 301 T N 1.187 115.746 114.554 0.007 0.000 2.701 301 T HA -0.026 4.324 4.350 0.000 0.000 0.263 301 T C 1.773 176.463 174.700 -0.017 0.000 1.040 301 T CA 1.140 63.233 62.100 -0.012 0.000 1.147 301 T CB -0.122 68.733 68.868 -0.021 0.000 0.865 301 T HN 0.167 nan 8.240 nan 0.000 0.426 302 R N 1.632 122.118 120.500 -0.023 0.000 2.091 302 R HA -0.022 4.318 4.340 0.000 0.000 0.238 302 R C 2.167 178.464 176.300 -0.006 0.000 1.136 302 R CA 1.133 57.219 56.100 -0.023 0.000 0.959 302 R CB -0.937 29.340 30.300 -0.037 0.000 0.856 302 R HN 0.413 nan 8.270 nan 0.000 0.437 303 N N 0.108 118.815 118.700 0.013 0.000 2.120 303 N HA -0.080 4.660 4.740 0.000 0.000 0.188 303 N C 0.717 176.229 175.510 0.003 0.000 1.024 303 N CA 0.955 54.014 53.050 0.015 0.000 0.852 303 N CB -0.578 37.926 38.487 0.028 0.000 1.003 303 N HN 0.163 nan 8.380 nan 0.000 0.424 307 L N 2.775 123.995 121.223 -0.005 0.000 2.083 307 L HA 0.226 4.566 4.340 0.000 0.000 0.209 307 L C 2.054 178.922 176.870 -0.004 0.000 1.083 307 L CA 2.165 57.003 54.840 -0.004 0.000 0.752 307 L CB -0.734 41.322 42.059 -0.004 0.000 0.899 307 L HN 0.585 nan 8.230 nan 0.000 0.433 308 L N -0.264 120.953 121.223 -0.009 0.000 2.017 308 L HA -0.081 4.260 4.340 0.000 0.000 0.208 308 L C 2.545 179.415 176.870 -0.000 0.000 1.073 308 L CA 2.073 56.906 54.840 -0.012 0.000 0.745 308 L CB -1.169 40.872 42.059 -0.029 0.000 0.894 308 L HN 0.285 nan 8.230 nan 0.000 0.432 309 A N -0.479 122.343 122.820 0.004 0.000 1.883 309 A HA -0.188 4.132 4.320 0.000 0.000 0.217 309 A C 2.466 180.062 177.584 0.020 0.000 1.186 309 A CA 2.161 54.209 52.037 0.019 0.000 0.624 309 A CB -1.276 17.735 19.000 0.019 0.000 0.822 309 A HN 0.582 nan 8.150 nan 0.000 0.444 310 A N 0.155 122.982 122.820 0.011 0.000 1.865 310 A HA -0.238 4.082 4.320 0.000 0.000 0.217 310 A C 1.963 179.555 177.584 0.013 0.000 1.191 310 A CA 2.021 54.064 52.037 0.010 0.000 0.623 310 A CB -0.688 18.315 19.000 0.004 0.000 0.826 310 A HN 0.551 nan 8.150 nan 0.000 0.444 311 N N 0.438 119.144 118.700 0.011 0.000 2.188 311 N HA -0.110 4.630 4.740 0.000 0.000 0.184 311 N C 1.451 176.972 175.510 0.018 0.000 1.018 311 N CA 1.225 54.282 53.050 0.011 0.000 0.858 311 N CB -0.592 37.899 38.487 0.006 0.000 0.989 311 N HN 0.461 nan 8.380 nan 0.000 0.426 312 N N 1.167 119.881 118.700 0.023 0.000 2.094 312 N HA -0.131 4.609 4.740 0.000 0.000 0.191 312 N C 1.676 177.208 175.510 0.038 0.000 1.023 312 N CA 0.438 53.510 53.050 0.035 0.000 0.857 312 N CB -0.487 38.030 38.487 0.049 0.000 1.013 312 N HN 0.178 nan 8.380 nan 0.000 0.426 313 L N 0.713 121.958 121.223 0.036 0.000 1.994 313 L HA -0.080 4.260 4.340 0.000 0.000 0.208 313 L C 1.927 178.818 176.870 0.035 0.000 1.071 313 L CA 1.342 56.206 54.840 0.040 0.000 0.745 313 L CB -1.084 40.998 42.059 0.039 0.000 0.892 313 L HN 0.064 nan 8.230 nan 0.000 0.431 314 L N 0.261 121.499 121.223 0.026 0.000 2.012 314 L HA -0.162 4.178 4.340 0.000 0.000 0.210 314 L C 2.849 179.731 176.870 0.019 0.000 1.073 314 L CA 2.116 56.968 54.840 0.020 0.000 0.748 314 L CB -1.653 40.413 42.059 0.013 0.000 0.891 314 L HN 0.308 nan 8.230 nan 0.000 0.431 315 A N -0.679 122.153 122.820 0.020 0.000 1.902 315 A HA -0.083 4.237 4.320 0.000 0.000 0.217 315 A C 2.447 180.045 177.584 0.024 0.000 1.181 315 A CA 1.618 53.667 52.037 0.020 0.000 0.623 315 A CB -1.334 17.678 19.000 0.020 0.000 0.818 315 A HN 0.444 nan 8.150 nan 0.000 0.443 316 G N 0.006 108.824 108.800 0.031 0.000 2.491 316 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 316 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 316 G C 1.367 176.290 174.900 0.037 0.000 1.180 316 G CA 1.310 46.431 45.100 0.035 0.000 0.774 316 G HN 0.349 nan 8.290 nan 0.000 0.562 317 L N 0.287 121.533 121.223 0.039 0.000 2.081 317 L HA -0.036 4.305 4.340 0.000 0.000 0.212 317 L C 2.731 179.615 176.870 0.022 0.000 1.080 317 L CA 1.527 56.389 54.840 0.037 0.000 0.754 317 L CB -0.467 41.608 42.059 0.026 0.000 0.893 317 L HN 0.175 nan 8.230 nan 0.000 0.433 318 R N -0.959 119.551 120.500 0.017 0.000 2.334 318 R HA 0.282 4.622 4.340 0.000 0.000 0.220 318 R C 1.154 177.462 176.300 0.013 0.000 0.917 318 R CA 0.571 56.677 56.100 0.010 0.000 1.073 318 R CB -0.060 30.243 30.300 0.006 0.000 1.056 318 R HN 0.358 nan 8.270 nan 0.000 0.506 319 G N 1.558 110.369 108.800 0.019 0.000 2.225 319 G HA2 -0.322 3.639 3.960 0.000 0.000 0.267 319 G HA3 -0.322 3.639 3.960 0.000 0.000 0.267 319 G C -0.293 174.616 174.900 0.015 0.000 1.024 319 G CA 0.384 45.495 45.100 0.018 0.000 0.784 319 G HN 0.434 nan 8.290 nan 0.000 0.507 320 E N 0.566 120.775 120.200 0.015 0.000 2.232 320 E HA 0.517 4.867 4.350 0.000 0.000 0.265 320 E C -1.721 174.889 176.600 0.016 0.000 1.001 320 E CA -1.896 54.512 56.400 0.014 0.000 0.870 320 E CB 1.085 30.793 29.700 0.012 0.000 1.175 320 E HN 0.216 nan 8.360 nan 0.000 0.407 324 S N 0.539 116.256 115.700 0.028 0.000 2.511 324 S HA 0.468 4.938 4.470 0.000 0.000 0.233 324 S C -0.801 173.885 174.600 0.144 0.000 1.104 324 S CA -0.504 57.727 58.200 0.051 0.000 1.129 324 S CB 1.803 64.982 63.200 -0.035 0.000 1.159 324 S HN 0.261 nan 8.310 nan 0.000 0.451 325 E N 2.980 123.270 120.200 0.150 0.000 2.231 325 E HA 0.603 4.953 4.350 0.000 0.000 0.277 325 E C -0.583 176.117 176.600 0.167 0.000 0.999 325 E CA -0.886 55.604 56.400 0.150 0.000 0.827 325 E CB 1.000 30.746 29.700 0.076 0.000 1.101 325 E HN 0.621 nan 8.360 nan 0.000 0.393 326 L N 0.000 121.256 121.223 0.055 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.744 54.840 -0.160 0.000 0.813 326 L CB 0.000 41.778 42.059 -0.469 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502