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 1rmt_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPLNPGTNV ARLAEQAPIH WVSVAQIENS LAGRPPMAVG FDIDDTVLFS DATA SEQUENCE SPGFWRGKKT FSPESEDYLK NPVFWEKMNN GWDEFSIPKE VARQLIDMHV DATA SEQUENCE RRGDAIFFVT GRSPTKTETV SKTLADNFHI PATNMNPVIF AGDKPGQNTK DATA SEQUENCE SQWLQDKNIR IFYGDSDNDI TAARDVGARG IRILRASNST YKPLPQAGAF DATA SEQUENCE GEEVIVNSEY 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.304 177.300 0.006 0.000 1.155 3 P CA 0.000 63.104 63.100 0.007 0.000 0.800 3 P CB 0.000 31.704 31.700 0.007 0.000 0.726 4 S N 1.301 117.004 115.700 0.006 0.000 2.533 4 S HA 0.761 5.221 4.470 -0.016 0.000 0.271 4 S C -2.707 171.896 174.600 0.004 0.000 1.143 4 S CA -1.014 57.189 58.200 0.005 0.000 0.891 4 S CB 0.738 63.941 63.200 0.005 0.000 1.105 4 S HN 0.293 nan 8.310 nan 0.000 0.468 5 P HA 0.152 nan 4.420 nan 0.000 0.267 5 P C 0.968 178.270 177.300 0.003 0.000 1.201 5 P CA -0.521 62.580 63.100 0.003 0.000 0.775 5 P CB 0.336 32.038 31.700 0.003 0.000 0.854 6 L N 1.252 122.476 121.223 0.002 0.000 2.012 6 L HA -0.102 4.228 4.340 -0.016 0.000 0.210 6 L C 0.475 177.346 176.870 0.001 0.000 1.073 6 L CA 1.891 56.732 54.840 0.001 0.000 0.748 6 L CB -0.428 41.632 42.059 0.001 0.000 0.891 6 L HN 0.368 nan 8.230 nan 0.000 0.431 7 N N -0.076 118.625 118.700 0.001 0.000 2.851 7 N HA 0.252 4.982 4.740 -0.016 0.000 0.248 7 N C -1.778 173.733 175.510 0.001 0.000 1.221 7 N CA -0.699 52.351 53.050 0.001 0.000 0.847 7 N CB 1.064 39.551 38.487 0.000 0.000 1.150 7 N HN 0.231 nan 8.380 nan 0.000 0.507 8 P HA 0.020 nan 4.420 nan 0.000 0.221 8 P C 0.866 178.167 177.300 0.002 0.000 1.150 8 P CA 0.768 63.870 63.100 0.002 0.000 0.800 8 P CB 0.545 32.246 31.700 0.003 0.000 0.787 9 G N -0.855 107.946 108.800 0.001 0.000 2.749 9 G HA2 -0.074 3.876 3.960 -0.016 0.000 0.242 9 G HA3 -0.074 3.876 3.960 -0.016 0.000 0.242 9 G C -0.346 174.555 174.900 0.002 0.000 1.364 9 G CA 0.061 45.161 45.100 0.001 0.000 0.888 9 G HN 0.655 nan 8.290 nan 0.000 0.566 10 T N -1.367 113.189 114.554 0.002 0.000 2.658 10 T HA 0.614 4.954 4.350 -0.016 0.000 0.306 10 T C -0.909 173.793 174.700 0.002 0.000 1.544 10 T CA 0.729 62.831 62.100 0.002 0.000 0.991 10 T CB 1.167 70.036 68.868 0.002 0.000 1.774 10 T HN 2.201 nan 8.240 nan 0.000 0.479 11 N N -0.818 117.884 118.700 0.003 0.000 2.732 11 N HA 0.478 5.208 4.740 -0.016 0.000 0.259 11 N C 0.147 175.659 175.510 0.003 0.000 1.402 11 N CA -0.500 52.552 53.050 0.003 0.000 0.829 11 N CB 1.151 39.640 38.487 0.003 0.000 1.495 11 N HN 0.327 nan 8.380 nan 0.000 0.511 12 V N -0.153 119.763 119.914 0.003 0.000 2.871 12 V HA 0.083 4.193 4.120 -0.016 0.000 0.256 12 V C 1.996 178.093 176.094 0.004 0.000 1.082 12 V CA 1.915 64.216 62.300 0.003 0.000 1.105 12 V CB -1.118 30.706 31.823 0.002 0.000 0.713 12 V HN 0.838 nan 8.190 nan 0.000 0.473 13 A N 0.416 123.239 122.820 0.005 0.000 1.877 13 A HA -0.260 4.050 4.320 -0.016 0.000 0.216 13 A C 2.275 179.864 177.584 0.008 0.000 1.186 13 A CA 2.111 54.151 52.037 0.007 0.000 0.620 13 A CB -0.607 18.396 19.000 0.006 0.000 0.822 13 A HN 0.556 nan 8.150 nan 0.000 0.443 14 R N -0.242 120.263 120.500 0.008 0.000 2.081 14 R HA -0.026 4.304 4.340 -0.016 0.000 0.235 14 R C 1.961 178.267 176.300 0.009 0.000 1.131 14 R CA 1.471 57.576 56.100 0.009 0.000 0.960 14 R CB -0.533 29.771 30.300 0.008 0.000 0.856 14 R HN 0.518 nan 8.270 nan 0.000 0.436 15 L N -0.384 120.843 121.223 0.006 0.000 2.046 15 L HA -0.116 4.215 4.340 -0.016 0.000 0.208 15 L C 2.268 179.141 176.870 0.005 0.000 1.077 15 L CA 1.428 56.270 54.840 0.004 0.000 0.747 15 L CB -0.422 41.637 42.059 0.001 0.000 0.896 15 L HN 0.341 nan 8.230 nan 0.000 0.432 16 A N -1.165 121.658 122.820 0.006 0.000 2.275 16 A HA -0.013 4.297 4.320 -0.016 0.000 0.212 16 A C 0.968 178.560 177.584 0.014 0.000 1.201 16 A CA -0.220 51.822 52.037 0.007 0.000 0.843 16 A CB -0.293 18.711 19.000 0.006 0.000 0.873 16 A HN 0.339 nan 8.150 nan 0.000 0.492 17 E N 1.271 121.481 120.200 0.018 0.000 2.415 17 E HA 0.093 4.433 4.350 -0.016 0.000 0.263 17 E C -0.647 175.976 176.600 0.038 0.000 0.995 17 E CA 0.120 56.535 56.400 0.025 0.000 0.915 17 E CB 0.298 30.012 29.700 0.023 0.000 0.951 17 E HN 0.325 nan 8.360 nan 0.000 0.449 18 Q N 1.786 121.616 119.800 0.050 0.000 2.337 18 Q HA 0.436 4.766 4.340 -0.016 0.000 0.266 18 Q C -0.764 175.289 176.000 0.089 0.000 1.023 18 Q CA -0.750 55.102 55.803 0.081 0.000 0.829 18 Q CB 2.004 30.797 28.738 0.092 0.000 1.306 18 Q HN 0.614 nan 8.270 nan 0.000 0.449 19 A N 3.928 126.819 122.820 0.119 0.000 2.462 19 A HA 0.406 4.716 4.320 -0.016 0.000 0.243 19 A C -1.803 175.841 177.584 0.099 0.000 1.076 19 A CA -0.896 51.198 52.037 0.095 0.000 0.773 19 A CB -0.344 18.715 19.000 0.098 0.000 1.010 19 A HN 0.436 nan 8.150 nan 0.000 0.493 20 P HA 0.367 nan 4.420 nan 0.000 0.260 20 P C -0.975 176.317 177.300 -0.014 0.000 1.651 20 P CA 0.518 63.635 63.100 0.028 0.000 1.139 20 P CB -0.196 31.509 31.700 0.009 0.000 1.756 21 I N 1.620 122.176 120.570 -0.024 0.000 2.545 21 I HA 0.221 4.381 4.170 -0.016 0.000 0.292 21 I C 0.547 176.571 176.117 -0.156 0.000 1.040 21 I CA -1.029 60.148 61.300 -0.205 0.000 1.068 21 I CB 2.387 40.088 38.000 -0.498 0.000 1.251 21 I HN 0.303 nan 8.210 nan 0.000 0.424 22 H N 5.803 124.719 119.070 -0.258 0.000 3.109 22 H HA 0.159 4.705 4.556 -0.016 0.000 0.266 22 H C -1.173 174.053 175.328 -0.170 0.000 1.334 22 H CA -0.629 55.340 56.048 -0.131 0.000 1.456 22 H CB 0.307 30.022 29.762 -0.078 0.000 1.587 22 H HN 0.442 nan 8.280 nan 0.000 0.500 23 W N 5.197 126.622 121.300 0.208 0.000 2.261 23 W HA 0.311 4.960 4.660 -0.017 0.000 0.323 23 W C -0.291 176.277 176.519 0.082 0.000 1.243 23 W CA -0.419 56.981 57.345 0.092 0.000 1.210 23 W CB 0.989 30.491 29.460 0.070 0.000 1.149 23 W HN 0.288 nan 8.180 nan 0.000 0.562 24 V N 0.038 120.111 119.914 0.264 0.000 3.078 24 V HA 0.807 4.917 4.120 -0.016 0.000 0.311 24 V C -0.219 175.959 176.094 0.140 0.000 1.138 24 V CA -1.165 61.220 62.300 0.143 0.000 1.007 24 V CB 1.302 33.128 31.823 0.005 0.000 1.045 24 V HN 0.544 nan 8.190 nan 0.000 0.432 25 S N 0.809 116.565 115.700 0.093 0.000 2.718 25 S HA 0.617 5.077 4.470 -0.016 0.000 0.300 25 S C 0.825 175.451 174.600 0.044 0.000 1.117 25 S CA -0.087 58.150 58.200 0.061 0.000 1.002 25 S CB 1.489 64.715 63.200 0.044 0.000 1.092 25 S HN 1.019 nan 8.310 nan 0.000 0.542 26 V N 1.355 121.283 119.914 0.023 0.000 2.332 26 V HA -0.165 3.945 4.120 -0.016 0.000 0.248 26 V C 2.983 179.079 176.094 0.003 0.000 1.055 26 V CA 2.441 64.745 62.300 0.006 0.000 1.038 26 V CB -1.736 30.078 31.823 -0.015 0.000 0.651 26 V HN 1.005 nan 8.190 nan 0.000 0.450 27 A N -0.869 121.956 122.820 0.009 0.000 1.933 27 A HA -0.295 4.015 4.320 -0.016 0.000 0.218 27 A C 2.185 179.780 177.584 0.017 0.000 1.175 27 A CA 1.996 54.038 52.037 0.008 0.000 0.628 27 A CB -0.458 18.550 19.000 0.013 0.000 0.814 27 A HN 0.633 nan 8.150 nan 0.000 0.444 28 Q N -0.623 119.195 119.800 0.031 0.000 2.119 28 Q HA -0.059 4.271 4.340 -0.016 0.000 0.201 28 Q C 2.003 178.024 176.000 0.035 0.000 0.972 28 Q CA 1.413 57.240 55.803 0.041 0.000 0.847 28 Q CB -0.285 28.490 28.738 0.061 0.000 0.903 28 Q HN 0.749 nan 8.270 nan 0.000 0.433 29 I N 0.631 121.221 120.570 0.034 0.000 2.179 29 I HA -0.283 3.877 4.170 -0.016 0.000 0.242 29 I C 2.445 178.573 176.117 0.018 0.000 1.088 29 I CA 1.238 62.561 61.300 0.038 0.000 1.357 29 I CB -0.252 37.795 38.000 0.077 0.000 1.051 29 I HN 0.284 nan 8.210 nan 0.000 0.409 30 E N 1.193 121.388 120.200 -0.008 0.000 2.085 30 E HA -0.291 4.049 4.350 -0.016 0.000 0.194 30 E C 2.071 178.669 176.600 -0.003 0.000 0.994 30 E CA 1.416 57.799 56.400 -0.029 0.000 0.801 30 E CB -0.144 29.530 29.700 -0.044 0.000 0.743 30 E HN 0.418 nan 8.360 nan 0.000 0.453 31 N N 0.145 118.850 118.700 0.008 0.000 2.166 31 N HA -0.163 4.567 4.740 -0.016 0.000 0.186 31 N C 1.933 177.455 175.510 0.021 0.000 1.019 31 N CA 1.586 54.646 53.050 0.015 0.000 0.856 31 N CB -0.071 38.429 38.487 0.020 0.000 0.993 31 N HN 0.190 nan 8.380 nan 0.000 0.426 32 S N 0.284 115.999 115.700 0.025 0.000 2.447 32 S HA -0.023 4.437 4.470 -0.016 0.000 0.233 32 S C 1.855 176.470 174.600 0.026 0.000 1.006 32 S CA 0.495 58.712 58.200 0.028 0.000 0.957 32 S CB -0.306 62.914 63.200 0.032 0.000 0.773 32 S HN 0.354 nan 8.310 nan 0.000 0.507 33 L N 1.224 122.462 121.223 0.025 0.000 2.607 33 L HA 0.434 4.764 4.340 -0.016 0.000 0.228 33 L C 1.126 178.011 176.870 0.024 0.000 1.123 33 L CA -0.183 54.675 54.840 0.030 0.000 0.890 33 L CB -0.417 41.667 42.059 0.043 0.000 1.103 33 L HN 0.296 nan 8.230 nan 0.000 0.468 34 A N 0.484 123.316 122.820 0.019 0.000 2.548 34 A HA 0.390 4.700 4.320 -0.016 0.000 0.247 34 A C 1.447 179.042 177.584 0.018 0.000 1.067 34 A CA 0.871 52.918 52.037 0.016 0.000 0.757 34 A CB -0.247 18.762 19.000 0.014 0.000 0.996 34 A HN 0.595 nan 8.150 nan 0.000 0.504 35 G N 2.269 111.081 108.800 0.018 0.000 2.217 35 G HA2 -0.232 3.718 3.960 -0.016 0.000 0.246 35 G HA3 -0.232 3.718 3.960 -0.016 0.000 0.246 35 G C 0.434 175.347 174.900 0.021 0.000 0.990 35 G CA 0.337 45.447 45.100 0.018 0.000 0.627 35 G HN 0.906 nan 8.290 nan 0.000 0.522 36 R N 1.900 122.415 120.500 0.025 0.000 2.340 36 R HA 0.422 4.752 4.340 -0.016 0.000 0.300 36 R C -1.818 174.502 176.300 0.035 0.000 1.069 36 R CA -1.103 55.015 56.100 0.029 0.000 0.984 36 R CB 0.729 31.048 30.300 0.033 0.000 1.003 36 R HN 0.257 nan 8.270 nan 0.000 0.459 37 P HA 0.141 nan 4.420 nan 0.000 0.273 37 P C -2.523 174.806 177.300 0.047 0.000 1.250 37 P CA -1.434 61.688 63.100 0.036 0.000 0.793 37 P CB -0.317 31.402 31.700 0.030 0.000 1.011 38 P HA 0.049 nan 4.420 nan 0.000 0.263 38 P C -0.126 177.212 177.300 0.064 0.000 1.175 38 P CA 0.940 64.078 63.100 0.064 0.000 0.761 38 P CB 0.022 31.756 31.700 0.057 0.000 0.794 39 M N 0.919 120.565 119.600 0.078 0.000 2.664 39 M HA 0.819 5.289 4.480 -0.016 0.000 0.279 39 M C -1.428 174.925 176.300 0.089 0.000 1.275 39 M CA -1.343 53.999 55.300 0.071 0.000 0.829 39 M CB 2.109 34.741 32.600 0.054 0.000 1.727 39 M HN 0.169 nan 8.290 nan 0.000 0.459 40 A N 1.555 124.435 122.820 0.099 0.000 2.331 40 A HA 0.733 5.043 4.320 -0.016 0.000 0.283 40 A C -0.256 177.371 177.584 0.073 0.000 1.142 40 A CA -0.462 51.678 52.037 0.171 0.000 0.812 40 A CB 0.465 19.596 19.000 0.219 0.000 1.074 40 A HN 1.348 nan 8.150 nan 0.000 0.497 41 V N -0.181 119.774 119.914 0.068 0.000 3.040 41 V HA 1.014 5.124 4.120 -0.016 0.000 0.312 41 V C 0.021 176.128 176.094 0.022 0.000 1.115 41 V CA -0.037 62.202 62.300 -0.102 0.000 0.998 41 V CB 1.618 33.182 31.823 -0.433 0.000 1.042 41 V HN 1.507 nan 8.190 nan 0.000 0.433 42 G N 1.195 109.962 108.800 -0.055 0.000 2.563 42 G HA2 0.788 4.738 3.960 -0.016 0.000 0.302 42 G HA3 0.788 4.738 3.960 -0.016 0.000 0.302 42 G C -1.873 172.858 174.900 -0.280 0.000 1.301 42 G CA -0.721 44.452 45.100 0.121 0.000 0.965 42 G HN 0.681 nan 8.290 nan 0.000 0.480 43 F N 0.117 119.933 119.950 -0.223 0.000 2.540 43 F HA 0.332 4.849 4.527 -0.016 0.000 0.317 43 F C 0.219 175.915 175.800 -0.174 0.000 1.104 43 F CA -0.788 57.007 58.000 -0.342 0.000 0.913 43 F CB 2.494 41.371 39.000 -0.205 0.000 1.170 43 F HN 0.533 nan 8.300 nan 0.000 0.450 44 D N 1.905 122.198 120.400 -0.178 0.000 2.378 44 D HA 0.124 4.754 4.640 -0.016 0.000 0.238 44 D C 0.745 177.188 176.300 0.238 0.000 1.180 44 D CA 0.453 54.545 54.000 0.153 0.000 0.895 44 D CB 0.849 41.706 40.800 0.095 0.000 1.192 44 D HN 0.470 nan 8.370 nan 0.000 0.438 45 I N 0.207 120.910 120.570 0.220 0.000 2.522 45 I HA 0.015 4.175 4.170 -0.016 0.000 0.240 45 I C 0.375 176.601 176.117 0.182 0.000 1.078 45 I CA 0.085 61.500 61.300 0.191 0.000 1.422 45 I CB -0.144 37.932 38.000 0.127 0.000 1.188 45 I HN 0.338 nan 8.210 nan 0.000 0.442 46 D N 2.532 123.041 120.400 0.181 0.000 2.371 46 D HA 0.011 4.641 4.640 -0.016 0.000 0.256 46 D C -0.128 176.275 176.300 0.172 0.000 1.193 46 D CA 0.561 54.664 54.000 0.171 0.000 0.881 46 D CB 0.959 41.833 40.800 0.122 0.000 1.143 46 D HN 0.216 nan 8.370 nan 0.000 0.473 47 D N 1.229 121.741 120.400 0.187 0.000 3.077 47 D HA -0.157 4.473 4.640 -0.016 0.000 0.217 47 D C 0.899 177.309 176.300 0.184 0.000 1.162 47 D CA 1.288 55.416 54.000 0.214 0.000 0.943 47 D CB -0.837 40.083 40.800 0.201 0.000 1.122 47 D HN 0.404 nan 8.370 nan 0.000 0.413 48 T N -1.491 113.167 114.554 0.173 0.000 3.114 48 T HA 0.121 4.461 4.350 -0.016 0.000 0.240 48 T C 1.912 176.698 174.700 0.144 0.000 0.983 48 T CA 1.127 63.317 62.100 0.149 0.000 1.151 48 T CB 0.578 69.531 68.868 0.142 0.000 0.974 48 T HN 0.160 nan 8.240 nan 0.000 0.442 49 V N -1.480 118.525 119.914 0.152 0.000 3.484 49 V HA 0.541 4.651 4.120 -0.016 0.000 0.252 49 V C 0.188 176.459 176.094 0.294 0.000 1.282 49 V CA -0.056 62.315 62.300 0.119 0.000 1.104 49 V CB -0.052 31.697 31.823 -0.123 0.000 0.868 49 V HN 0.206 nan 8.190 nan 0.000 0.457 50 L N 0.958 122.334 121.223 0.254 0.000 2.362 50 L HA 0.528 4.858 4.340 -0.016 0.000 0.275 50 L C -0.949 176.098 176.870 0.294 0.000 0.998 50 L CA -0.736 54.266 54.840 0.270 0.000 0.820 50 L CB 2.279 44.470 42.059 0.220 0.000 1.270 50 L HN 0.254 nan 8.230 nan 0.000 0.415 51 F N 2.647 122.702 119.950 0.175 0.000 2.509 51 F HA 0.116 4.630 4.527 -0.021 0.000 0.350 51 F C 1.193 177.122 175.800 0.214 0.000 1.220 51 F CA -0.374 57.731 58.000 0.176 0.000 1.151 51 F CB 0.585 39.674 39.000 0.147 0.000 1.379 51 F HN 0.507 nan 8.300 nan 0.000 0.610 52 S N 0.616 116.296 115.700 -0.033 0.000 2.556 52 S HA -0.009 4.451 4.470 -0.016 0.000 0.216 52 S C 1.839 176.532 174.600 0.156 0.000 0.970 52 S CA 0.283 58.573 58.200 0.150 0.000 0.912 52 S CB -0.106 63.321 63.200 0.379 0.000 0.790 52 S HN 0.511 nan 8.310 nan 0.000 0.504 53 S N 3.559 119.065 115.700 -0.324 0.000 2.402 53 S HA -0.028 4.432 4.470 -0.016 0.000 0.233 53 S C -0.800 173.852 174.600 0.087 0.000 1.030 53 S CA 1.543 59.647 58.200 -0.160 0.000 1.003 53 S CB -1.261 61.630 63.200 -0.514 0.000 0.813 53 S HN 0.509 nan 8.310 nan 0.000 0.477 54 P HA -0.084 nan 4.420 nan 0.000 0.215 54 P C 1.725 179.096 177.300 0.117 0.000 1.157 54 P CA 1.417 64.602 63.100 0.142 0.000 0.874 54 P CB -0.431 31.366 31.700 0.160 0.000 0.790 55 G N -1.639 107.260 108.800 0.164 0.000 2.402 55 G HA2 -0.227 3.723 3.960 -0.016 0.000 0.216 55 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.216 55 G C 1.255 176.364 174.900 0.349 0.000 1.162 55 G CA 0.317 45.544 45.100 0.210 0.000 0.777 55 G HN 0.162 nan 8.290 nan 0.000 0.539 56 F N -0.498 119.676 119.950 0.373 0.000 2.171 56 F HA 0.025 4.542 4.527 -0.017 0.000 0.300 56 F C 2.403 178.246 175.800 0.071 0.000 1.090 56 F CA 1.031 59.236 58.000 0.341 0.000 1.293 56 F CB -0.219 38.958 39.000 0.295 0.000 1.013 56 F HN 0.266 nan 8.300 nan 0.000 0.486 57 W N 1.598 122.938 121.300 0.067 0.000 2.381 57 W HA -0.202 4.435 4.660 -0.038 0.000 0.301 57 W C 2.526 178.935 176.519 -0.184 0.000 1.205 57 W CA 1.495 58.785 57.345 -0.092 0.000 1.285 57 W CB -0.453 28.975 29.460 -0.053 0.000 1.133 57 W HN -0.013 nan 8.180 nan 0.000 0.521 58 R N 0.599 120.932 120.500 -0.277 0.000 2.096 58 R HA -0.106 4.224 4.340 -0.016 0.000 0.235 58 R C 2.485 178.591 176.300 -0.324 0.000 1.127 58 R CA 1.987 57.804 56.100 -0.472 0.000 0.968 58 R CB -0.980 28.932 30.300 -0.647 0.000 0.861 58 R HN 0.209 nan 8.270 nan 0.000 0.440 59 G N 0.859 109.640 108.800 -0.032 0.000 2.418 59 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.217 59 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.217 59 G C 1.377 175.949 174.900 -0.547 0.000 1.158 59 G CA 0.839 45.962 45.100 0.039 0.000 0.771 59 G HN 0.331 nan 8.290 nan 0.000 0.545 60 K N 0.515 120.225 120.400 -1.150 0.000 2.025 60 K HA -0.042 4.268 4.320 -0.016 0.000 0.207 60 K C 2.487 178.648 176.600 -0.732 0.000 1.049 60 K CA 1.282 56.826 56.287 -1.239 0.000 0.933 60 K CB -0.171 31.635 32.500 -1.157 0.000 0.714 60 K HN 0.180 nan 8.250 nan 0.000 0.438 61 K N -0.329 119.558 120.400 -0.854 0.000 2.103 61 K HA -0.111 4.199 4.320 -0.016 0.000 0.207 61 K C 2.085 178.391 176.600 -0.490 0.000 1.048 61 K CA 1.903 57.777 56.287 -0.689 0.000 0.930 61 K CB -0.092 31.924 32.500 -0.807 0.000 0.716 61 K HN 0.216 nan 8.250 nan 0.000 0.444 62 T N 0.170 114.404 114.554 -0.533 0.000 2.809 62 T HA -0.023 4.317 4.350 -0.016 0.000 0.260 62 T C 1.362 175.691 174.700 -0.620 0.000 1.039 62 T CA 1.150 62.870 62.100 -0.634 0.000 1.141 62 T CB -0.078 68.251 68.868 -0.898 0.000 0.869 62 T HN 0.080 nan 8.240 nan 0.000 0.437 63 F N 1.254 121.117 119.950 -0.145 0.000 2.678 63 F HA 0.300 4.823 4.527 -0.007 0.000 0.291 63 F C 1.201 176.960 175.800 -0.068 0.000 1.123 63 F CA -0.316 57.641 58.000 -0.073 0.000 1.395 63 F CB 0.434 39.420 39.000 -0.023 0.000 1.121 63 F HN 0.050 nan 8.300 nan 0.000 0.592 64 S N -1.294 114.416 115.700 0.016 0.000 2.708 64 S HA 0.303 4.763 4.470 -0.016 0.000 0.141 64 S C -2.483 172.063 174.600 -0.089 0.000 1.349 64 S CA -0.953 57.250 58.200 0.006 0.000 1.206 64 S CB 0.647 63.913 63.200 0.110 0.000 1.603 64 S HN -0.215 nan 8.310 nan 0.000 0.415 65 P HA -0.115 nan 4.420 nan 0.000 0.217 65 P C 0.616 177.877 177.300 -0.065 0.000 1.151 65 P CA 1.543 64.555 63.100 -0.146 0.000 0.849 65 P CB 0.083 31.705 31.700 -0.130 0.000 0.787 66 E N -0.671 119.513 120.200 -0.027 0.000 2.585 66 E HA 0.216 4.556 4.350 -0.016 0.000 0.206 66 E C 0.432 177.048 176.600 0.027 0.000 1.007 66 E CA 0.094 56.497 56.400 0.004 0.000 1.028 66 E CB 0.330 30.032 29.700 0.003 0.000 1.087 66 E HN 0.290 nan 8.360 nan 0.000 0.455 67 S N -0.992 114.733 115.700 0.041 0.000 2.661 67 S HA 0.378 4.838 4.470 -0.016 0.000 0.268 67 S C -0.156 174.515 174.600 0.119 0.000 1.162 67 S CA -0.739 57.502 58.200 0.069 0.000 0.817 67 S CB 1.385 64.620 63.200 0.059 0.000 1.141 67 S HN -0.128 nan 8.310 nan 0.000 0.477 68 E N 0.112 120.385 120.200 0.122 0.000 2.451 68 E HA 0.296 4.636 4.350 -0.016 0.000 0.194 68 E C -0.073 176.573 176.600 0.075 0.000 1.027 68 E CA 0.028 56.522 56.400 0.156 0.000 0.914 68 E CB -0.083 29.677 29.700 0.099 0.000 1.054 68 E HN 0.565 nan 8.360 nan 0.000 0.461 69 D N -0.746 119.709 120.400 0.092 0.000 2.263 69 D HA -0.205 4.425 4.640 -0.016 0.000 0.208 69 D C 1.449 177.758 176.300 0.014 0.000 0.971 69 D CA 0.806 54.834 54.000 0.048 0.000 0.867 69 D CB -0.213 40.624 40.800 0.062 0.000 0.929 69 D HN 0.521 nan 8.370 nan 0.000 0.492 70 Y N -0.011 120.230 120.300 -0.099 0.000 2.256 70 Y HA -0.092 4.452 4.550 -0.010 0.000 0.288 70 Y C 1.660 177.347 175.900 -0.355 0.000 1.155 70 Y CA 0.797 58.752 58.100 -0.243 0.000 1.203 70 Y CB -0.739 37.525 38.460 -0.326 0.000 0.980 70 Y HN -0.059 nan 8.280 nan 0.000 0.530 71 L N 0.766 121.435 121.223 -0.923 0.000 2.549 71 L HA -0.066 4.264 4.340 -0.016 0.000 0.229 71 L C 1.382 178.326 176.870 0.123 0.000 1.158 71 L CA 1.194 55.716 54.840 -0.529 0.000 0.842 71 L CB -0.334 41.476 42.059 -0.416 0.000 0.952 71 L HN 0.318 nan 8.230 nan 0.000 0.452 72 K N -1.048 119.380 120.400 0.047 0.000 2.387 72 K HA 0.120 4.431 4.320 -0.016 0.000 0.203 72 K C 0.301 176.972 176.600 0.117 0.000 1.030 72 K CA -0.224 56.156 56.287 0.154 0.000 1.099 72 K CB 0.300 32.844 32.500 0.073 0.000 0.863 72 K HN 0.059 nan 8.250 nan 0.000 0.529 73 N N 2.959 121.668 118.700 0.016 0.000 2.422 73 N HA 0.070 4.800 4.740 -0.016 0.000 0.264 73 N C -1.785 173.687 175.510 -0.064 0.000 1.063 73 N CA -1.647 51.339 53.050 -0.108 0.000 0.959 73 N CB 1.382 39.666 38.487 -0.338 0.000 1.087 73 N HN -0.090 nan 8.380 nan 0.000 0.483 74 P HA -0.082 nan 4.420 nan 0.000 0.221 74 P C 1.347 178.576 177.300 -0.120 0.000 1.150 74 P CA 0.646 63.745 63.100 -0.002 0.000 0.800 74 P CB 0.563 32.252 31.700 -0.019 0.000 0.787 75 V N -0.158 119.601 119.914 -0.258 0.000 2.358 75 V HA -0.210 3.900 4.120 -0.016 0.000 0.246 75 V C 2.451 178.264 176.094 -0.468 0.000 1.047 75 V CA 1.595 63.711 62.300 -0.307 0.000 1.035 75 V CB -1.529 30.153 31.823 -0.235 0.000 0.658 75 V HN -0.037 nan 8.190 nan 0.000 0.452 76 F N 0.365 119.759 119.950 -0.925 0.000 2.065 76 F HA -0.249 4.266 4.527 -0.021 0.000 0.298 76 F C 2.052 177.470 175.800 -0.637 0.000 1.112 76 F CA 1.749 59.256 58.000 -0.821 0.000 1.212 76 F CB -0.667 37.818 39.000 -0.858 0.000 0.975 76 F HN 0.182 nan 8.300 nan 0.000 0.476 77 W N 0.481 121.408 121.300 -0.621 0.000 2.363 77 W HA -0.146 4.508 4.660 -0.010 0.000 0.296 77 W C 2.542 178.752 176.519 -0.516 0.000 1.212 77 W CA 0.964 57.944 57.345 -0.608 0.000 1.260 77 W CB -0.514 28.784 29.460 -0.270 0.000 1.131 77 W HN 0.117 nan 8.180 nan 0.000 0.530 78 E N 1.287 121.358 120.200 -0.215 0.000 2.058 78 E HA -0.224 4.116 4.350 -0.016 0.000 0.194 78 E C 1.751 178.133 176.600 -0.365 0.000 0.997 78 E CA 1.888 58.150 56.400 -0.231 0.000 0.801 78 E CB -0.225 29.362 29.700 -0.189 0.000 0.746 78 E HN 0.131 nan 8.360 nan 0.000 0.450 79 K N -0.729 119.299 120.400 -0.620 0.000 2.062 79 K HA -0.071 4.239 4.320 -0.016 0.000 0.205 79 K C 2.166 178.163 176.600 -1.005 0.000 1.051 79 K CA 1.334 57.047 56.287 -0.957 0.000 0.941 79 K CB -0.214 31.370 32.500 -1.526 0.000 0.719 79 K HN 0.171 nan 8.250 nan 0.000 0.440 80 M N 1.655 120.647 119.600 -1.013 0.000 2.159 80 M HA -0.086 4.384 4.480 -0.016 0.000 0.263 80 M C 0.901 177.087 176.300 -0.190 0.000 1.063 80 M CA 1.635 56.565 55.300 -0.616 0.000 1.110 80 M CB -0.036 31.905 32.600 -1.099 0.000 1.374 80 M HN -0.008 nan 8.290 nan 0.000 0.411 81 N N -0.275 118.341 118.700 -0.139 0.000 2.336 81 N HA 0.104 4.834 4.740 -0.016 0.000 0.189 81 N C 0.028 175.535 175.510 -0.005 0.000 1.113 81 N CA 0.366 53.432 53.050 0.027 0.000 0.858 81 N CB 0.024 38.551 38.487 0.066 0.000 0.970 81 N HN 0.447 nan 8.380 nan 0.000 0.471 82 N N -0.751 117.906 118.700 -0.071 0.000 2.299 82 N HA 0.227 4.957 4.740 -0.016 0.000 0.246 82 N C 0.555 176.065 175.510 0.000 0.000 1.254 82 N CA 0.196 53.221 53.050 -0.042 0.000 0.879 82 N CB 1.892 40.333 38.487 -0.077 0.000 1.214 82 N HN 0.244 nan 8.380 nan 0.000 0.510 83 G N -0.609 108.226 108.800 0.058 0.000 3.743 83 G HA2 -0.115 3.835 3.960 -0.016 0.000 0.220 83 G HA3 -0.115 3.835 3.960 -0.016 0.000 0.220 83 G C 0.373 175.502 174.900 0.382 0.000 0.914 83 G CA -0.405 44.800 45.100 0.176 0.000 0.851 83 G HN 0.148 nan 8.290 nan 0.000 0.573 84 W N 2.492 123.848 121.300 0.093 0.000 2.525 84 W HA 0.219 4.882 4.660 0.004 0.000 0.259 84 W C 1.329 177.975 176.519 0.212 0.000 1.253 84 W CA 0.740 58.181 57.345 0.161 0.000 1.262 84 W CB -0.141 29.331 29.460 0.020 0.000 1.122 84 W HN 0.201 nan 8.180 nan 0.000 0.607 85 D N 0.120 120.720 120.400 0.333 0.000 2.371 85 D HA -0.113 4.518 4.640 -0.016 0.000 0.221 85 D C 1.572 177.966 176.300 0.155 0.000 0.986 85 D CA 0.698 54.837 54.000 0.233 0.000 0.899 85 D CB -0.027 40.870 40.800 0.161 0.000 0.902 85 D HN 0.233 nan 8.370 nan 0.000 0.530 86 E N -0.133 120.151 120.200 0.139 0.000 2.267 86 E HA -0.132 4.209 4.350 -0.016 0.000 0.197 86 E C 1.134 177.599 176.600 -0.224 0.000 0.998 86 E CA 0.585 56.937 56.400 -0.079 0.000 0.830 86 E CB -0.144 29.450 29.700 -0.176 0.000 0.751 86 E HN 0.460 nan 8.360 nan 0.000 0.491 87 F N 0.197 120.182 119.950 0.058 0.000 2.678 87 F HA 0.147 4.667 4.527 -0.012 0.000 0.305 87 F C 0.900 176.753 175.800 0.089 0.000 1.090 87 F CA -0.216 57.811 58.000 0.045 0.000 1.272 87 F CB 0.530 39.525 39.000 -0.009 0.000 1.060 87 F HN -0.316 nan 8.300 nan 0.000 0.576 88 S N 1.317 117.160 115.700 0.238 0.000 2.565 88 S HA 0.437 4.897 4.470 -0.016 0.000 0.274 88 S C 0.013 174.723 174.600 0.184 0.000 1.309 88 S CA -0.349 57.986 58.200 0.225 0.000 1.043 88 S CB 0.866 64.191 63.200 0.207 0.000 0.939 88 S HN 0.027 nan 8.310 nan 0.000 0.504 89 I N 4.195 124.923 120.570 0.264 0.000 2.312 89 I HA 0.283 4.443 4.170 -0.016 0.000 0.290 89 I C -2.381 173.846 176.117 0.183 0.000 1.008 89 I CA -2.488 58.932 61.300 0.200 0.000 1.226 89 I CB 1.148 39.287 38.000 0.233 0.000 1.371 89 I HN 0.282 nan 8.210 nan 0.000 0.468 90 P HA 0.064 nan 4.420 nan 0.000 0.268 90 P C -0.875 176.534 177.300 0.182 0.000 1.205 90 P CA -0.153 62.989 63.100 0.070 0.000 0.771 90 P CB 0.435 31.953 31.700 -0.304 0.000 0.858 91 K N 2.361 122.938 120.400 0.294 0.000 2.276 91 K HA 0.051 4.361 4.320 -0.016 0.000 0.283 91 K C 1.174 177.899 176.600 0.208 0.000 1.044 91 K CA -0.177 56.244 56.287 0.223 0.000 0.944 91 K CB 0.694 33.305 32.500 0.185 0.000 1.012 91 K HN 0.366 nan 8.250 nan 0.000 0.472 92 E N 2.782 123.074 120.200 0.153 0.000 2.118 92 E HA -0.185 4.155 4.350 -0.016 0.000 0.195 92 E C 1.488 178.115 176.600 0.044 0.000 0.992 92 E CA 1.269 57.742 56.400 0.122 0.000 0.804 92 E CB -0.092 29.705 29.700 0.161 0.000 0.741 92 E HN 0.466 nan 8.360 nan 0.000 0.458 93 V N 0.048 119.941 119.914 -0.035 0.000 2.407 93 V HA -0.227 3.883 4.120 -0.016 0.000 0.248 93 V C 2.088 178.156 176.094 -0.043 0.000 1.055 93 V CA 2.235 64.497 62.300 -0.063 0.000 1.049 93 V CB -0.591 31.176 31.823 -0.093 0.000 0.662 93 V HN 0.454 nan 8.190 nan 0.000 0.455 94 A N -0.178 122.626 122.820 -0.026 0.000 1.929 94 A HA -0.134 4.176 4.320 -0.016 0.000 0.216 94 A C 2.259 179.730 177.584 -0.188 0.000 1.176 94 A CA 1.438 53.364 52.037 -0.184 0.000 0.628 94 A CB -0.527 18.283 19.000 -0.316 0.000 0.816 94 A HN 0.580 nan 8.150 nan 0.000 0.444 95 R N -0.370 120.200 120.500 0.118 0.000 2.096 95 R HA -0.193 4.137 4.340 -0.016 0.000 0.240 95 R C 2.422 178.767 176.300 0.076 0.000 1.139 95 R CA 1.912 58.138 56.100 0.209 0.000 0.952 95 R CB -0.372 30.068 30.300 0.233 0.000 0.854 95 R HN 0.679 nan 8.270 nan 0.000 0.436 96 Q N 0.310 120.133 119.800 0.037 0.000 2.083 96 Q HA -0.062 4.268 4.340 -0.016 0.000 0.198 96 Q C 2.312 178.306 176.000 -0.011 0.000 0.969 96 Q CA 0.983 56.796 55.803 0.017 0.000 0.838 96 Q CB -0.001 28.740 28.738 0.005 0.000 0.900 96 Q HN 0.353 nan 8.270 nan 0.000 0.436 97 L N 0.251 121.452 121.223 -0.036 0.000 2.027 97 L HA -0.191 4.139 4.340 -0.016 0.000 0.206 97 L C 2.297 179.234 176.870 0.112 0.000 1.074 97 L CA 1.027 55.862 54.840 -0.008 0.000 0.745 97 L CB -0.305 41.708 42.059 -0.077 0.000 0.898 97 L HN 0.233 nan 8.230 nan 0.000 0.433 98 I N -0.324 120.238 120.570 -0.014 0.000 2.252 98 I HA -0.275 3.885 4.170 -0.016 0.000 0.245 98 I C 2.073 178.226 176.117 0.060 0.000 1.102 98 I CA 1.073 62.356 61.300 -0.028 0.000 1.385 98 I CB -0.356 37.473 38.000 -0.285 0.000 1.064 98 I HN 0.246 nan 8.210 nan 0.000 0.414 99 D N 0.567 120.998 120.400 0.052 0.000 2.123 99 D HA -0.229 4.401 4.640 -0.016 0.000 0.196 99 D C 2.083 178.403 176.300 0.034 0.000 0.992 99 D CA 1.228 55.267 54.000 0.064 0.000 0.833 99 D CB -0.297 40.544 40.800 0.068 0.000 0.954 99 D HN 0.223 nan 8.370 nan 0.000 0.455 100 M N 0.243 119.837 119.600 -0.010 0.000 2.117 100 M HA -0.167 4.303 4.480 -0.016 0.000 0.262 100 M C 1.761 177.988 176.300 -0.123 0.000 1.065 100 M CA 1.647 56.894 55.300 -0.089 0.000 1.114 100 M CB -0.434 32.064 32.600 -0.170 0.000 1.361 100 M HN 0.107 nan 8.290 nan 0.000 0.408 101 H N -0.621 118.494 119.070 0.075 0.000 2.428 101 H HA -0.006 4.540 4.556 -0.017 0.000 0.296 101 H C 2.289 177.654 175.328 0.062 0.000 1.062 101 H CA 1.471 57.571 56.048 0.087 0.000 1.350 101 H CB -0.287 29.561 29.762 0.144 0.000 1.403 101 H HN 0.275 nan 8.280 nan 0.000 0.533 102 V N 1.012 121.012 119.914 0.143 0.000 2.427 102 V HA -0.203 3.907 4.120 -0.016 0.000 0.248 102 V C 2.546 178.679 176.094 0.066 0.000 1.051 102 V CA 1.319 63.675 62.300 0.094 0.000 1.048 102 V CB -0.324 31.548 31.823 0.082 0.000 0.666 102 V HN 0.317 nan 8.190 nan 0.000 0.456 103 R N -0.175 120.352 120.500 0.046 0.000 2.105 103 R HA -0.118 4.212 4.340 -0.016 0.000 0.239 103 R C 2.410 178.729 176.300 0.031 0.000 1.135 103 R CA 1.342 57.459 56.100 0.028 0.000 0.967 103 R CB -0.265 30.041 30.300 0.009 0.000 0.861 103 R HN 0.463 nan 8.270 nan 0.000 0.442 104 R N -0.719 119.804 120.500 0.039 0.000 2.276 104 R HA 0.011 4.341 4.340 -0.016 0.000 0.203 104 R C 1.030 177.370 176.300 0.067 0.000 1.017 104 R CA 0.633 56.764 56.100 0.051 0.000 1.010 104 R CB 0.292 30.635 30.300 0.071 0.000 0.900 104 R HN 0.419 nan 8.270 nan 0.000 0.469 105 G N 1.818 110.661 108.800 0.071 0.000 2.147 105 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.244 105 G HA3 -0.228 3.722 3.960 -0.016 0.000 0.244 105 G C -0.453 174.493 174.900 0.076 0.000 1.005 105 G CA 0.163 45.302 45.100 0.065 0.000 0.713 105 G HN 0.270 nan 8.290 nan 0.000 0.515 106 D N 0.499 120.966 120.400 0.113 0.000 2.362 106 D HA 0.538 5.168 4.640 -0.016 0.000 0.242 106 D C 0.883 177.221 176.300 0.063 0.000 1.132 106 D CA 0.780 54.849 54.000 0.114 0.000 0.907 106 D CB 1.118 42.031 40.800 0.188 0.000 1.195 106 D HN 0.658 nan 8.370 nan 0.000 0.429 107 A N 1.896 124.744 122.820 0.046 0.000 2.366 107 A HA 0.447 4.757 4.320 -0.016 0.000 0.272 107 A C 0.116 177.641 177.584 -0.099 0.000 1.135 107 A CA -0.341 51.669 52.037 -0.044 0.000 0.804 107 A CB 0.088 19.108 19.000 0.034 0.000 1.064 107 A HN 0.512 nan 8.150 nan 0.000 0.499 108 I N 2.230 122.631 120.570 -0.282 0.000 2.378 108 I HA 0.414 4.574 4.170 -0.016 0.000 0.291 108 I C -1.107 174.676 176.117 -0.557 0.000 0.992 108 I CA -0.119 61.021 61.300 -0.267 0.000 1.154 108 I CB 1.320 39.204 38.000 -0.192 0.000 1.315 108 I HN 0.555 nan 8.210 nan 0.000 0.448 109 F N 5.322 125.144 119.950 -0.213 0.000 2.522 109 F HA 0.561 5.077 4.527 -0.017 0.000 0.324 109 F C -0.488 175.078 175.800 -0.389 0.000 1.077 109 F CA -0.636 57.250 58.000 -0.189 0.000 0.944 109 F CB 1.578 40.546 39.000 -0.052 0.000 1.175 109 F HN 0.140 nan 8.300 nan 0.000 0.468 110 F N 1.944 122.038 119.950 0.240 0.000 2.444 110 F HA 0.655 5.173 4.527 -0.015 0.000 0.342 110 F C -0.551 175.309 175.800 0.100 0.000 1.121 110 F CA -1.110 56.986 58.000 0.161 0.000 0.997 110 F CB 1.670 40.690 39.000 0.033 0.000 1.130 110 F HN -0.006 nan 8.300 nan 0.000 0.454 111 V N 2.339 122.428 119.914 0.292 0.000 2.483 111 V HA 0.585 4.696 4.120 -0.016 0.000 0.297 111 V C -0.278 175.887 176.094 0.118 0.000 1.027 111 V CA -0.537 61.839 62.300 0.126 0.000 0.855 111 V CB 1.811 33.714 31.823 0.133 0.000 0.995 111 V HN 0.804 nan 8.190 nan 0.000 0.424 112 T N 2.631 117.137 114.554 -0.079 0.000 2.893 112 T HA 0.600 4.940 4.350 -0.016 0.000 0.291 112 T C 0.895 175.555 174.700 -0.067 0.000 1.028 112 T CA 0.316 62.362 62.100 -0.090 0.000 0.995 112 T CB 1.782 70.484 68.868 -0.277 0.000 1.051 112 T HN 0.832 nan 8.240 nan 0.000 0.470 113 G N 2.631 111.448 108.800 0.028 0.000 3.141 113 G HA2 0.159 4.109 3.960 -0.016 0.000 0.218 113 G HA3 0.159 4.109 3.960 -0.016 0.000 0.218 113 G C 0.590 175.498 174.900 0.013 0.000 1.170 113 G CA -0.301 44.825 45.100 0.043 0.000 0.769 113 G HN 0.650 nan 8.290 nan 0.000 0.546 114 R N 0.789 121.292 120.500 0.006 0.000 2.698 114 R HA 0.168 4.498 4.340 -0.016 0.000 0.266 114 R C 0.161 176.217 176.300 -0.407 0.000 1.026 114 R CA 0.032 56.041 56.100 -0.151 0.000 1.102 114 R CB 0.410 30.779 30.300 0.116 0.000 0.978 114 R HN 0.111 nan 8.270 nan 0.000 0.436 115 S N 3.791 118.708 115.700 -1.305 0.000 2.549 115 S HA 0.120 4.580 4.470 -0.016 0.000 0.283 115 S C -1.903 172.328 174.600 -0.616 0.000 1.320 115 S CA -0.913 56.696 58.200 -0.986 0.000 1.058 115 S CB 0.708 63.018 63.200 -1.483 0.000 0.882 115 S HN 0.445 nan 8.310 nan 0.000 0.498 116 P HA 0.221 nan 4.420 nan 0.000 0.279 116 P C -0.602 176.438 177.300 -0.434 0.000 1.239 116 P CA -0.369 62.427 63.100 -0.506 0.000 0.789 116 P CB 0.752 32.256 31.700 -0.327 0.000 0.933 117 T N -1.242 113.010 114.554 -0.503 0.000 2.930 117 T HA 0.376 4.716 4.350 -0.016 0.000 0.290 117 T C 1.120 175.645 174.700 -0.293 0.000 1.052 117 T CA -0.922 60.995 62.100 -0.305 0.000 1.017 117 T CB 1.858 70.591 68.868 -0.226 0.000 1.137 117 T HN 0.188 nan 8.240 nan 0.000 0.511 118 K N 0.509 120.797 120.400 -0.188 0.000 2.057 118 K HA -0.001 4.309 4.320 -0.016 0.000 0.207 118 K C 1.168 177.682 176.600 -0.143 0.000 1.049 118 K CA 1.529 57.727 56.287 -0.148 0.000 0.931 118 K CB -0.243 32.197 32.500 -0.099 0.000 0.714 118 K HN 0.864 nan 8.250 nan 0.000 0.440 119 T N 0.035 114.508 114.554 -0.135 0.000 2.932 119 T HA 0.460 4.800 4.350 -0.016 0.000 0.289 119 T C -0.926 173.701 174.700 -0.121 0.000 1.039 119 T CA -1.072 60.964 62.100 -0.106 0.000 1.024 119 T CB 2.102 70.930 68.868 -0.067 0.000 1.090 119 T HN 0.129 nan 8.240 nan 0.000 0.496 120 E N -0.594 119.563 120.200 -0.071 0.000 2.343 120 E HA 0.481 4.821 4.350 -0.016 0.000 0.278 120 E C 0.044 176.659 176.600 0.026 0.000 0.910 120 E CA -0.971 55.420 56.400 -0.015 0.000 0.757 120 E CB 1.263 30.981 29.700 0.031 0.000 1.218 120 E HN 0.631 nan 8.360 nan 0.000 0.435 121 T N -1.113 113.463 114.554 0.036 0.000 3.134 121 T HA 0.143 4.484 4.350 -0.016 0.000 0.260 121 T C 1.131 175.854 174.700 0.039 0.000 1.027 121 T CA 0.272 62.392 62.100 0.032 0.000 0.913 121 T CB -0.156 68.725 68.868 0.023 0.000 1.046 121 T HN 0.243 nan 8.240 nan 0.000 0.553 122 V N 1.659 121.615 119.914 0.070 0.000 2.358 122 V HA -0.144 3.966 4.120 -0.016 0.000 0.246 122 V C 2.910 178.989 176.094 -0.025 0.000 1.047 122 V CA 1.958 64.284 62.300 0.044 0.000 1.035 122 V CB -1.018 30.861 31.823 0.094 0.000 0.658 122 V HN 0.521 nan 8.190 nan 0.000 0.452 123 S N -0.266 115.438 115.700 0.007 0.000 2.370 123 S HA -0.292 4.168 4.470 -0.016 0.000 0.226 123 S C 2.027 176.604 174.600 -0.038 0.000 1.033 123 S CA 2.120 60.305 58.200 -0.025 0.000 1.011 123 S CB -0.331 62.891 63.200 0.036 0.000 0.852 123 S HN 0.636 nan 8.310 nan 0.000 0.457 124 K N 0.661 121.053 120.400 -0.014 0.000 2.057 124 K HA -0.096 4.214 4.320 -0.016 0.000 0.206 124 K C 2.099 178.675 176.600 -0.039 0.000 1.050 124 K CA 1.608 57.885 56.287 -0.017 0.000 0.935 124 K CB -0.366 32.131 32.500 -0.005 0.000 0.715 124 K HN 0.244 nan 8.250 nan 0.000 0.439 125 T N 1.846 116.373 114.554 -0.045 0.000 2.720 125 T HA -0.123 4.217 4.350 -0.016 0.000 0.268 125 T C 1.759 176.392 174.700 -0.112 0.000 1.037 125 T CA 1.371 63.429 62.100 -0.069 0.000 1.144 125 T CB -0.111 68.732 68.868 -0.042 0.000 0.864 125 T HN 0.155 nan 8.240 nan 0.000 0.444 126 L N 0.580 121.729 121.223 -0.124 0.000 2.027 126 L HA -0.047 4.283 4.340 -0.016 0.000 0.206 126 L C 3.079 179.933 176.870 -0.028 0.000 1.074 126 L CA 1.249 56.016 54.840 -0.122 0.000 0.745 126 L CB -0.702 41.069 42.059 -0.478 0.000 0.898 126 L HN 0.226 nan 8.230 nan 0.000 0.433 127 A N -0.072 122.723 122.820 -0.042 0.000 1.908 127 A HA -0.242 4.068 4.320 -0.016 0.000 0.218 127 A C 1.896 179.476 177.584 -0.007 0.000 1.181 127 A CA 2.126 54.172 52.037 0.014 0.000 0.627 127 A CB -0.545 18.467 19.000 0.020 0.000 0.818 127 A HN 0.369 nan 8.150 nan 0.000 0.445 128 D N -0.020 120.352 120.400 -0.046 0.000 2.084 128 D HA -0.108 4.522 4.640 -0.016 0.000 0.196 128 D C 1.791 178.000 176.300 -0.153 0.000 0.985 128 D CA 1.169 55.138 54.000 -0.051 0.000 0.826 128 D CB -0.435 40.334 40.800 -0.051 0.000 0.978 128 D HN 0.423 nan 8.370 nan 0.000 0.456 129 N N -0.289 118.232 118.700 -0.299 0.000 2.270 129 N HA -0.080 4.650 4.740 -0.016 0.000 0.181 129 N C 1.091 176.035 175.510 -0.944 0.000 1.016 129 N CA 0.593 53.302 53.050 -0.568 0.000 0.870 129 N CB -0.058 38.029 38.487 -0.667 0.000 0.979 129 N HN 0.167 nan 8.380 nan 0.000 0.431 130 F N 0.135 119.817 119.950 -0.448 0.000 2.693 130 F HA 0.166 4.684 4.527 -0.016 0.000 0.303 130 F C 0.107 175.674 175.800 -0.388 0.000 1.097 130 F CA -0.239 57.488 58.000 -0.455 0.000 1.330 130 F CB -0.711 38.156 39.000 -0.221 0.000 1.067 130 F HN 0.075 nan 8.300 nan 0.000 0.565 131 H N -0.812 118.312 119.070 0.091 0.000 2.692 131 H HA -0.173 4.373 4.556 -0.017 0.000 0.316 131 H C -0.209 175.164 175.328 0.076 0.000 1.176 131 H CA 0.004 56.087 56.048 0.059 0.000 1.142 131 H CB -2.361 27.427 29.762 0.042 0.000 1.475 131 H HN 0.220 nan 8.280 nan 0.000 0.423 132 I N 1.501 122.153 120.570 0.138 0.000 2.312 132 I HA 0.233 4.394 4.170 -0.016 0.000 0.291 132 I C -1.646 174.521 176.117 0.084 0.000 1.031 132 I CA -1.927 59.441 61.300 0.112 0.000 1.293 132 I CB 0.772 38.841 38.000 0.115 0.000 1.403 132 I HN -0.010 nan 8.210 nan 0.000 0.484 133 P HA 0.070 nan 4.420 nan 0.000 0.270 133 P C 0.590 177.911 177.300 0.034 0.000 1.223 133 P CA -0.171 62.959 63.100 0.050 0.000 0.785 133 P CB 0.851 32.577 31.700 0.044 0.000 0.923 134 A N 1.503 124.340 122.820 0.027 0.000 1.917 134 A HA -0.216 4.094 4.320 -0.016 0.000 0.219 134 A C 2.254 179.841 177.584 0.005 0.000 1.182 134 A CA 2.554 54.601 52.037 0.017 0.000 0.633 134 A CB -1.819 17.192 19.000 0.017 0.000 0.819 134 A HN 0.584 nan 8.150 nan 0.000 0.448 135 T N -0.464 114.095 114.554 0.008 0.000 2.915 135 T HA -0.088 4.252 4.350 -0.016 0.000 0.269 135 T C 1.638 176.327 174.700 -0.018 0.000 1.071 135 T CA 1.558 63.659 62.100 0.001 0.000 1.132 135 T CB -0.545 68.330 68.868 0.012 0.000 0.878 135 T HN 0.620 nan 8.240 nan 0.000 0.479 136 N N 0.153 118.843 118.700 -0.016 0.000 2.395 136 N HA 0.081 4.811 4.740 -0.016 0.000 0.175 136 N C 0.625 176.073 175.510 -0.102 0.000 1.029 136 N CA 0.149 53.173 53.050 -0.042 0.000 0.897 136 N CB -0.056 38.431 38.487 0.001 0.000 0.991 136 N HN 0.380 nan 8.380 nan 0.000 0.441 137 M N 1.660 121.225 119.600 -0.058 0.000 2.242 137 M HA 0.166 4.636 4.480 -0.016 0.000 0.344 137 M C -0.792 175.436 176.300 -0.120 0.000 1.140 137 M CA 0.079 55.352 55.300 -0.044 0.000 1.160 137 M CB 0.501 33.116 32.600 0.025 0.000 1.491 137 M HN -0.051 nan 8.290 nan 0.000 0.459 138 N N 3.573 122.194 118.700 -0.131 0.000 2.242 138 N HA 0.513 5.243 4.740 -0.016 0.000 0.292 138 N C -2.849 172.682 175.510 0.036 0.000 1.125 138 N CA -1.192 51.778 53.050 -0.133 0.000 0.783 138 N CB 1.767 39.974 38.487 -0.467 0.000 1.558 138 N HN 0.401 nan 8.380 nan 0.000 0.472 139 P HA 0.034 nan 4.420 nan 0.000 0.266 139 P C -0.075 177.299 177.300 0.122 0.000 1.195 139 P CA -0.179 62.975 63.100 0.091 0.000 0.768 139 P CB 0.588 32.333 31.700 0.074 0.000 0.838 140 V N 4.728 124.722 119.914 0.133 0.000 2.644 140 V HA -0.109 4.001 4.120 -0.016 0.000 0.305 140 V C 0.861 176.974 176.094 0.033 0.000 1.053 140 V CA 0.815 63.167 62.300 0.087 0.000 1.186 140 V CB -0.514 31.308 31.823 -0.002 0.000 0.895 140 V HN 0.351 nan 8.190 nan 0.000 0.490 141 I N 5.955 126.461 120.570 -0.107 0.000 2.315 141 I HA 0.313 4.473 4.170 -0.016 0.000 0.291 141 I C -0.330 175.621 176.117 -0.276 0.000 1.006 141 I CA -0.010 61.120 61.300 -0.283 0.000 1.265 141 I CB 0.687 38.302 38.000 -0.641 0.000 1.387 141 I HN 0.426 nan 8.210 nan 0.000 0.475 142 F N 5.847 125.694 119.950 -0.171 0.000 2.368 142 F HA 0.494 5.010 4.527 -0.018 0.000 0.362 142 F C 0.779 176.554 175.800 -0.041 0.000 1.137 142 F CA -0.393 57.553 58.000 -0.089 0.000 1.161 142 F CB 0.759 39.708 39.000 -0.086 0.000 1.265 142 F HN 0.461 nan 8.300 nan 0.000 0.530 143 A N 2.723 125.597 122.820 0.089 0.000 2.312 143 A HA 0.949 5.259 4.320 -0.016 0.000 0.328 143 A C 0.272 177.942 177.584 0.142 0.000 1.158 143 A CA 0.158 52.314 52.037 0.199 0.000 0.821 143 A CB 1.040 20.162 19.000 0.203 0.000 1.170 143 A HN 0.921 nan 8.150 nan 0.000 0.490 144 G N 0.192 109.078 108.800 0.142 0.000 2.360 144 G HA2 0.411 4.361 3.960 -0.016 0.000 0.276 144 G HA3 0.411 4.361 3.960 -0.016 0.000 0.276 144 G C -1.240 173.693 174.900 0.055 0.000 1.256 144 G CA 0.240 45.386 45.100 0.076 0.000 0.890 144 G HN 0.950 nan 8.290 nan 0.000 0.486 145 D N -0.419 119.999 120.400 0.030 0.000 2.599 145 D HA 0.257 4.887 4.640 -0.016 0.000 0.249 145 D C 0.376 176.681 176.300 0.007 0.000 1.313 145 D CA -0.357 53.652 54.000 0.014 0.000 0.815 145 D CB 0.511 41.315 40.800 0.007 0.000 1.077 145 D HN 0.216 nan 8.370 nan 0.000 0.492 146 K N 1.389 121.793 120.400 0.007 0.000 2.219 146 K HA 0.279 4.590 4.320 -0.016 0.000 0.258 146 K C -2.314 174.286 176.600 -0.000 0.000 1.008 146 K CA -1.777 54.508 56.287 -0.005 0.000 0.928 146 K CB -0.199 32.289 32.500 -0.021 0.000 0.983 146 K HN 0.051 nan 8.250 nan 0.000 0.484 147 P HA -0.016 nan 4.420 nan 0.000 0.262 147 P C 0.668 177.969 177.300 0.001 0.000 1.182 147 P CA 0.876 63.973 63.100 -0.006 0.000 0.761 147 P CB 0.307 32.001 31.700 -0.011 0.000 0.795 148 G N 1.578 110.380 108.800 0.004 0.000 2.217 148 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.246 148 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.246 148 G C 0.163 175.090 174.900 0.046 0.000 0.990 148 G CA -0.288 44.822 45.100 0.016 0.000 0.627 148 G HN 0.574 nan 8.290 nan 0.000 0.522 149 Q N 0.165 119.997 119.800 0.053 0.000 2.260 149 Q HA 0.565 4.895 4.340 -0.016 0.000 0.238 149 Q C -0.183 175.854 176.000 0.062 0.000 0.948 149 Q CA -0.300 55.572 55.803 0.116 0.000 0.895 149 Q CB 0.706 29.513 28.738 0.114 0.000 1.218 149 Q HN 0.486 nan 8.270 nan 0.000 0.470 150 N N -0.446 118.316 118.700 0.103 0.000 2.404 150 N HA 0.308 5.038 4.740 -0.016 0.000 0.297 150 N C -0.866 174.668 175.510 0.039 0.000 1.163 150 N CA -0.526 52.451 53.050 -0.122 0.000 0.864 150 N CB 1.527 39.634 38.487 -0.634 0.000 1.247 150 N HN 0.534 nan 8.380 nan 0.000 0.510 151 T N -2.182 112.345 114.554 -0.045 0.000 2.828 151 T HA 0.139 4.479 4.350 -0.016 0.000 0.290 151 T C 1.187 175.943 174.700 0.093 0.000 1.019 151 T CA -0.433 61.686 62.100 0.032 0.000 1.031 151 T CB 1.151 70.000 68.868 -0.031 0.000 1.001 151 T HN 0.557 nan 8.240 nan 0.000 0.531 152 K N 0.679 121.124 120.400 0.075 0.000 2.020 152 K HA -0.172 4.138 4.320 -0.016 0.000 0.212 152 K C 2.433 178.986 176.600 -0.079 0.000 1.050 152 K CA 1.981 58.277 56.287 0.014 0.000 0.929 152 K CB -0.656 31.796 32.500 -0.080 0.000 0.714 152 K HN 0.579 nan 8.250 nan 0.000 0.443 153 S N 0.742 116.372 115.700 -0.117 0.000 2.368 153 S HA -0.177 4.283 4.470 -0.016 0.000 0.225 153 S C 1.906 176.420 174.600 -0.142 0.000 1.030 153 S CA 1.418 59.527 58.200 -0.151 0.000 0.999 153 S CB -0.240 62.881 63.200 -0.132 0.000 0.844 153 S HN 0.398 nan 8.310 nan 0.000 0.459 154 Q N -0.473 119.234 119.800 -0.154 0.000 2.096 154 Q HA -0.143 4.187 4.340 -0.016 0.000 0.204 154 Q C 1.891 177.731 176.000 -0.267 0.000 0.982 154 Q CA 1.594 57.252 55.803 -0.241 0.000 0.850 154 Q CB -0.215 28.325 28.738 -0.331 0.000 0.901 154 Q HN 0.656 nan 8.270 nan 0.000 0.422 155 W N 0.521 121.728 121.300 -0.154 0.000 2.388 155 W HA -0.092 4.559 4.660 -0.016 0.000 0.294 155 W C 1.838 178.210 176.519 -0.245 0.000 1.212 155 W CA 0.395 57.633 57.345 -0.179 0.000 1.271 155 W CB -0.046 29.321 29.460 -0.154 0.000 1.126 155 W HN 0.112 nan 8.180 nan 0.000 0.535 156 L N -0.158 121.032 121.223 -0.056 0.000 2.083 156 L HA -0.258 4.072 4.340 -0.016 0.000 0.209 156 L C 2.506 179.292 176.870 -0.139 0.000 1.083 156 L CA 1.348 56.091 54.840 -0.161 0.000 0.752 156 L CB -1.019 40.891 42.059 -0.248 0.000 0.899 156 L HN 0.102 nan 8.230 nan 0.000 0.433 157 Q N 0.230 119.953 119.800 -0.130 0.000 2.046 157 Q HA -0.270 4.060 4.340 -0.016 0.000 0.200 157 Q C 1.845 177.777 176.000 -0.113 0.000 0.975 157 Q CA 2.163 57.893 55.803 -0.121 0.000 0.836 157 Q CB 0.037 28.697 28.738 -0.129 0.000 0.896 157 Q HN 0.463 nan 8.270 nan 0.000 0.428 158 D N -0.504 119.824 120.400 -0.120 0.000 2.144 158 D HA -0.150 4.480 4.640 -0.016 0.000 0.199 158 D C 1.130 177.389 176.300 -0.068 0.000 0.984 158 D CA 0.982 54.921 54.000 -0.102 0.000 0.834 158 D CB 0.258 40.968 40.800 -0.150 0.000 0.955 158 D HN -0.035 nan 8.370 nan 0.000 0.465 159 K N 0.354 120.684 120.400 -0.117 0.000 2.417 159 K HA 0.034 4.345 4.320 -0.016 0.000 0.196 159 K C 0.449 176.939 176.600 -0.183 0.000 1.023 159 K CA -0.058 56.080 56.287 -0.248 0.000 1.122 159 K CB -0.148 31.928 32.500 -0.706 0.000 0.850 159 K HN 0.114 nan 8.250 nan 0.000 0.521 160 N N 1.557 120.187 118.700 -0.117 0.000 2.714 160 N HA -0.212 4.518 4.740 -0.016 0.000 0.252 160 N C -0.817 174.646 175.510 -0.078 0.000 1.014 160 N CA 0.294 53.297 53.050 -0.080 0.000 0.735 160 N CB -1.582 36.881 38.487 -0.039 0.000 0.924 160 N HN 0.292 nan 8.380 nan 0.000 0.540 161 I N 0.774 121.274 120.570 -0.118 0.000 2.533 161 I HA 0.011 4.171 4.170 -0.016 0.000 0.284 161 I C 1.641 177.711 176.117 -0.079 0.000 1.109 161 I CA -0.263 60.984 61.300 -0.089 0.000 1.412 161 I CB 0.725 38.660 38.000 -0.108 0.000 1.396 161 I HN 0.099 nan 8.210 nan 0.000 0.543 162 R N 5.948 126.407 120.500 -0.068 0.000 2.225 162 R HA 0.414 4.744 4.340 -0.016 0.000 0.194 162 R C -0.005 176.227 176.300 -0.112 0.000 0.957 162 R CA 0.473 56.529 56.100 -0.073 0.000 1.042 162 R CB 0.276 30.549 30.300 -0.045 0.000 1.004 162 R HN 0.494 nan 8.270 nan 0.000 0.509 163 I N 0.545 121.015 120.570 -0.166 0.000 2.533 163 I HA 0.300 4.460 4.170 -0.016 0.000 0.290 163 I C -1.313 174.595 176.117 -0.349 0.000 1.056 163 I CA -0.988 60.123 61.300 -0.315 0.000 1.057 163 I CB 2.402 40.149 38.000 -0.421 0.000 1.240 163 I HN -0.222 nan 8.210 nan 0.000 0.423 164 F N 6.660 126.294 119.950 -0.527 0.000 2.493 164 F HA 0.553 5.070 4.527 -0.016 0.000 0.329 164 F C -1.270 174.217 175.800 -0.521 0.000 1.126 164 F CA -0.676 57.052 58.000 -0.452 0.000 0.937 164 F CB 1.088 39.942 39.000 -0.242 0.000 1.146 164 F HN 0.201 nan 8.300 nan 0.000 0.442 165 Y N 3.681 123.437 120.300 -0.907 0.000 2.330 165 Y HA 0.710 5.251 4.550 -0.016 0.000 0.336 165 Y C 0.604 176.096 175.900 -0.679 0.000 1.036 165 Y CA -0.595 57.109 58.100 -0.659 0.000 1.125 165 Y CB 1.747 39.798 38.460 -0.681 0.000 1.194 165 Y HN 0.767 nan 8.280 nan 0.000 0.469 166 G N 1.161 109.862 108.800 -0.165 0.000 2.576 166 G HA2 0.227 4.177 3.960 -0.016 0.000 0.290 166 G HA3 0.227 4.177 3.960 -0.016 0.000 0.290 166 G C -0.726 174.197 174.900 0.038 0.000 1.442 166 G CA -0.689 44.373 45.100 -0.063 0.000 0.792 166 G HN 0.519 nan 8.290 nan 0.000 0.491 167 D N -1.094 119.349 120.400 0.070 0.000 2.355 167 D HA 0.096 4.726 4.640 -0.016 0.000 0.206 167 D C 0.789 177.124 176.300 0.058 0.000 1.010 167 D CA 0.304 54.346 54.000 0.069 0.000 0.875 167 D CB 0.424 41.273 40.800 0.081 0.000 0.966 167 D HN 0.187 nan 8.370 nan 0.000 0.512 168 S N 0.877 116.625 115.700 0.079 0.000 2.654 168 S HA 0.139 4.599 4.470 -0.016 0.000 0.283 168 S C 0.450 175.121 174.600 0.118 0.000 1.180 168 S CA -0.654 57.587 58.200 0.067 0.000 1.021 168 S CB 2.034 65.284 63.200 0.085 0.000 1.018 168 S HN -0.037 nan 8.310 nan 0.000 0.532 169 D N 2.211 122.696 120.400 0.143 0.000 2.133 169 D HA -0.163 4.467 4.640 -0.016 0.000 0.195 169 D C 1.809 178.190 176.300 0.134 0.000 0.997 169 D CA 1.341 55.507 54.000 0.276 0.000 0.840 169 D CB -0.380 40.618 40.800 0.330 0.000 0.947 169 D HN 0.762 nan 8.370 nan 0.000 0.452 170 N N 0.465 119.225 118.700 0.100 0.000 2.381 170 N HA -0.142 4.588 4.740 -0.016 0.000 0.182 170 N C 0.734 176.275 175.510 0.052 0.000 1.025 170 N CA 0.729 53.809 53.050 0.051 0.000 0.888 170 N CB -0.008 38.521 38.487 0.070 0.000 0.965 170 N HN 0.075 nan 8.380 nan 0.000 0.438 171 D N 1.589 122.067 120.400 0.130 0.000 2.097 171 D HA -0.065 4.566 4.640 -0.016 0.000 0.197 171 D C 2.137 178.535 176.300 0.164 0.000 0.984 171 D CA 0.688 54.840 54.000 0.253 0.000 0.826 171 D CB -0.003 40.984 40.800 0.311 0.000 0.973 171 D HN 0.283 nan 8.370 nan 0.000 0.460 172 I N 1.528 122.126 120.570 0.047 0.000 2.252 172 I HA -0.174 3.986 4.170 -0.016 0.000 0.245 172 I C 2.629 178.601 176.117 -0.242 0.000 1.102 172 I CA 1.303 62.562 61.300 -0.070 0.000 1.385 172 I CB -1.692 36.283 38.000 -0.041 0.000 1.064 172 I HN 0.078 nan 8.210 nan 0.000 0.414 173 T N -0.636 113.708 114.554 -0.352 0.000 2.951 173 T HA 0.071 4.411 4.350 -0.016 0.000 0.268 173 T C 2.060 176.630 174.700 -0.215 0.000 1.073 173 T CA 0.885 62.756 62.100 -0.381 0.000 1.134 173 T CB -0.383 68.238 68.868 -0.413 0.000 0.884 173 T HN 0.247 nan 8.240 nan 0.000 0.479 174 A N 2.081 124.805 122.820 -0.160 0.000 1.883 174 A HA 0.266 4.576 4.320 -0.016 0.000 0.217 174 A C 2.845 180.315 177.584 -0.190 0.000 1.186 174 A CA 1.976 53.909 52.037 -0.174 0.000 0.624 174 A CB -1.482 17.390 19.000 -0.213 0.000 0.822 174 A HN 0.741 nan 8.150 nan 0.000 0.444 175 A N -0.478 122.247 122.820 -0.159 0.000 1.877 175 A HA -0.195 4.115 4.320 -0.016 0.000 0.216 175 A C 2.273 179.779 177.584 -0.130 0.000 1.186 175 A CA 1.820 53.779 52.037 -0.130 0.000 0.620 175 A CB -0.547 18.423 19.000 -0.051 0.000 0.822 175 A HN 0.537 nan 8.150 nan 0.000 0.443 176 R N -0.527 119.885 120.500 -0.147 0.000 2.127 176 R HA -0.170 4.160 4.340 -0.016 0.000 0.238 176 R C 1.170 177.397 176.300 -0.122 0.000 1.134 176 R CA 1.726 57.742 56.100 -0.139 0.000 0.975 176 R CB -0.306 29.885 30.300 -0.183 0.000 0.865 176 R HN 0.456 nan 8.270 nan 0.000 0.447 177 D N -0.361 119.959 120.400 -0.133 0.000 2.219 177 D HA -0.115 4.515 4.640 -0.016 0.000 0.205 177 D C 1.538 177.776 176.300 -0.103 0.000 0.970 177 D CA 1.312 55.244 54.000 -0.113 0.000 0.851 177 D CB 0.252 40.982 40.800 -0.116 0.000 0.943 177 D HN 0.312 nan 8.370 nan 0.000 0.488 178 V N -3.938 115.909 119.914 -0.112 0.000 3.578 178 V HA 0.518 4.628 4.120 -0.016 0.000 0.290 178 V C 1.320 177.360 176.094 -0.090 0.000 1.376 178 V CA 0.465 62.703 62.300 -0.104 0.000 1.083 178 V CB 0.128 31.878 31.823 -0.122 0.000 0.911 178 V HN 0.158 nan 8.190 nan 0.000 0.433 179 G N 0.276 109.024 108.800 -0.086 0.000 2.143 179 G HA2 -0.100 3.850 3.960 -0.016 0.000 0.248 179 G HA3 -0.100 3.850 3.960 -0.016 0.000 0.248 179 G C 0.396 175.252 174.900 -0.074 0.000 0.991 179 G CA 0.433 45.490 45.100 -0.072 0.000 0.689 179 G HN 1.652 nan 8.290 nan 0.000 0.522 180 A N -0.486 122.281 122.820 -0.089 0.000 2.287 180 A HA 0.768 5.078 4.320 -0.016 0.000 0.273 180 A C 0.793 178.322 177.584 -0.093 0.000 1.091 180 A CA 0.206 52.189 52.037 -0.091 0.000 0.817 180 A CB 0.399 19.339 19.000 -0.101 0.000 1.069 180 A HN 0.790 nan 8.150 nan 0.000 0.492 181 R N 1.028 121.464 120.500 -0.106 0.000 2.220 181 R HA 0.375 4.705 4.340 -0.016 0.000 0.340 181 R C 0.201 176.402 176.300 -0.164 0.000 1.076 181 R CA 0.245 56.273 56.100 -0.121 0.000 0.920 181 R CB 0.012 30.238 30.300 -0.124 0.000 1.062 181 R HN 0.791 nan 8.270 nan 0.000 0.469 182 G N 5.427 114.152 108.800 -0.124 0.000 2.325 182 G HA2 0.444 4.394 3.960 -0.016 0.000 0.298 182 G HA3 0.444 4.394 3.960 -0.016 0.000 0.298 182 G C -0.396 174.423 174.900 -0.134 0.000 1.134 182 G CA -0.595 44.438 45.100 -0.113 0.000 0.876 182 G HN 0.583 nan 8.290 nan 0.000 0.452 183 I N 1.651 122.107 120.570 -0.190 0.000 2.436 183 I HA 0.361 4.521 4.170 -0.016 0.000 0.289 183 I C -0.018 176.090 176.117 -0.015 0.000 1.010 183 I CA -1.060 60.170 61.300 -0.116 0.000 1.098 183 I CB 2.361 40.280 38.000 -0.136 0.000 1.266 183 I HN 0.363 nan 8.210 nan 0.000 0.434 184 R N 6.164 126.664 120.500 -0.000 0.000 2.349 184 R HA 0.602 4.932 4.340 -0.016 0.000 0.299 184 R C -1.148 175.184 176.300 0.053 0.000 1.027 184 R CA -0.076 56.037 56.100 0.021 0.000 0.958 184 R CB 0.730 31.020 30.300 -0.016 0.000 1.047 184 R HN 0.552 nan 8.270 nan 0.000 0.468 185 I N 5.242 125.852 120.570 0.067 0.000 2.460 185 I HA 0.249 4.409 4.170 -0.016 0.000 0.298 185 I C -0.155 176.011 176.117 0.081 0.000 0.989 185 I CA -1.022 60.325 61.300 0.078 0.000 1.173 185 I CB 1.607 39.653 38.000 0.077 0.000 1.338 185 I HN 0.445 nan 8.210 nan 0.000 0.456 186 L N 5.823 127.106 121.223 0.101 0.000 2.410 186 L HA 0.269 4.599 4.340 -0.016 0.000 0.273 186 L C 0.662 177.595 176.870 0.106 0.000 1.152 186 L CA -0.090 54.815 54.840 0.109 0.000 0.855 186 L CB 0.238 42.385 42.059 0.147 0.000 1.129 186 L HN 0.543 nan 8.230 nan 0.000 0.463 187 R N 3.114 123.673 120.500 0.098 0.000 2.347 187 R HA 0.399 4.729 4.340 -0.016 0.000 0.304 187 R C -0.089 176.293 176.300 0.138 0.000 1.072 187 R CA -0.496 55.677 56.100 0.121 0.000 0.980 187 R CB 0.854 31.199 30.300 0.076 0.000 0.986 187 R HN 0.748 nan 8.270 nan 0.000 0.448 188 A N 2.952 125.885 122.820 0.188 0.000 2.531 188 A HA -0.003 4.307 4.320 -0.016 0.000 0.236 188 A C 1.241 178.916 177.584 0.150 0.000 1.062 188 A CA 0.494 52.623 52.037 0.153 0.000 0.760 188 A CB 0.291 19.361 19.000 0.116 0.000 0.995 188 A HN 1.002 nan 8.150 nan 0.000 0.501 189 S N 1.192 116.948 115.700 0.093 0.000 2.515 189 S HA -0.141 4.320 4.470 -0.016 0.000 0.231 189 S C 0.962 175.614 174.600 0.085 0.000 0.987 189 S CA 0.960 59.207 58.200 0.078 0.000 0.936 189 S CB -0.415 62.814 63.200 0.048 0.000 0.766 189 S HN 0.917 nan 8.310 nan 0.000 0.528 190 N N 1.356 120.120 118.700 0.106 0.000 2.270 190 N HA 0.134 4.865 4.740 -0.016 0.000 0.198 190 N C 0.174 175.886 175.510 0.336 0.000 1.117 190 N CA 0.094 53.228 53.050 0.139 0.000 0.845 190 N CB -0.321 38.199 38.487 0.056 0.000 0.980 190 N HN 0.292 nan 8.380 nan 0.000 0.486 191 S N 0.366 116.313 115.700 0.412 0.000 2.563 191 S HA 0.047 4.507 4.470 -0.016 0.000 0.284 191 S C 1.291 175.995 174.600 0.174 0.000 1.331 191 S CA 0.211 58.613 58.200 0.337 0.000 1.047 191 S CB 0.352 63.726 63.200 0.290 0.000 0.859 191 S HN 0.512 nan 8.310 nan 0.000 0.514 192 T N 2.307 116.936 114.554 0.125 0.000 3.129 192 T HA 0.092 4.432 4.350 -0.016 0.000 0.251 192 T C 0.303 175.140 174.700 0.228 0.000 1.117 192 T CA -0.008 62.181 62.100 0.148 0.000 1.034 192 T CB -0.260 68.721 68.868 0.187 0.000 0.968 192 T HN 0.589 nan 8.240 nan 0.000 0.526 193 Y N 3.109 123.439 120.300 0.049 0.000 2.556 193 Y HA 0.506 5.046 4.550 -0.017 0.000 0.352 193 Y C -0.289 175.646 175.900 0.058 0.000 1.006 193 Y CA -1.937 56.186 58.100 0.040 0.000 1.277 193 Y CB -0.148 38.300 38.460 -0.020 0.000 1.136 193 Y HN -0.006 nan 8.280 nan 0.000 0.523 194 K N 6.155 126.717 120.400 0.270 0.000 2.395 194 K HA 0.523 4.833 4.320 -0.016 0.000 0.247 194 K C -2.322 174.337 176.600 0.098 0.000 0.973 194 K CA -1.702 54.652 56.287 0.112 0.000 0.828 194 K CB 1.280 33.846 32.500 0.108 0.000 1.272 194 K HN 0.496 nan 8.250 nan 0.000 0.439 195 P HA 0.266 nan 4.420 nan 0.000 0.274 195 P C -0.188 177.084 177.300 -0.047 0.000 1.246 195 P CA -0.526 62.578 63.100 0.007 0.000 0.795 195 P CB 0.565 32.270 31.700 0.007 0.000 1.006 196 L N 1.615 122.825 121.223 -0.023 0.000 2.485 196 L HA 0.145 4.475 4.340 -0.016 0.000 0.275 196 L C -1.705 175.134 176.870 -0.051 0.000 1.207 196 L CA -1.588 53.231 54.840 -0.036 0.000 0.855 196 L CB -0.681 41.382 42.059 0.007 0.000 1.114 196 L HN 0.308 nan 8.230 nan 0.000 0.485 197 P HA 0.042 nan 4.420 nan 0.000 0.272 197 P C -0.919 176.357 177.300 -0.040 0.000 1.230 197 P CA -0.430 62.638 63.100 -0.053 0.000 0.788 197 P CB 0.401 32.075 31.700 -0.043 0.000 0.949 198 Q N 0.939 120.701 119.800 -0.063 0.000 2.553 198 Q HA 0.341 4.671 4.340 -0.016 0.000 0.221 198 Q C -0.121 175.818 176.000 -0.102 0.000 1.219 198 Q CA -0.225 55.529 55.803 -0.083 0.000 0.955 198 Q CB 0.096 28.764 28.738 -0.116 0.000 1.399 198 Q HN 0.470 nan 8.270 nan 0.000 0.551 199 A N 0.728 123.507 122.820 -0.068 0.000 2.566 199 A HA 0.375 4.685 4.320 -0.016 0.000 0.245 199 A C 1.328 178.811 177.584 -0.168 0.000 1.056 199 A CA 0.989 52.970 52.037 -0.093 0.000 0.757 199 A CB -0.168 18.785 19.000 -0.079 0.000 0.979 199 A HN 0.925 nan 8.150 nan 0.000 0.508 200 G N 0.914 109.616 108.800 -0.164 0.000 2.176 200 G HA2 0.018 3.968 3.960 -0.016 0.000 0.232 200 G HA3 0.018 3.968 3.960 -0.016 0.000 0.232 200 G C 1.091 175.888 174.900 -0.171 0.000 0.986 200 G CA 0.840 45.828 45.100 -0.186 0.000 0.643 200 G HN 2.005 nan 8.290 nan 0.000 0.522 201 A N -0.479 122.183 122.820 -0.264 0.000 2.172 201 A HA 0.481 4.791 4.320 -0.016 0.000 0.216 201 A C 1.547 178.811 177.584 -0.533 0.000 1.154 201 A CA 1.736 53.519 52.037 -0.423 0.000 0.701 201 A CB -0.405 18.247 19.000 -0.580 0.000 0.789 201 A HN 0.714 nan 8.150 nan 0.000 0.465 202 F N -1.060 118.862 119.950 -0.045 0.000 2.664 202 F HA 0.390 4.907 4.527 -0.017 0.000 0.303 202 F C 1.726 177.504 175.800 -0.036 0.000 1.092 202 F CA 0.061 58.039 58.000 -0.036 0.000 1.305 202 F CB -0.040 38.940 39.000 -0.033 0.000 1.054 202 F HN 0.279 nan 8.300 nan 0.000 0.565 203 G N 0.584 109.417 108.800 0.056 0.000 2.155 203 G HA2 -0.286 3.664 3.960 -0.016 0.000 0.257 203 G HA3 -0.286 3.664 3.960 -0.016 0.000 0.257 203 G C 0.319 175.250 174.900 0.051 0.000 0.983 203 G CA 0.414 45.538 45.100 0.039 0.000 0.676 203 G HN 0.415 nan 8.290 nan 0.000 0.528 204 E N 1.100 121.328 120.200 0.047 0.000 2.374 204 E HA 0.354 4.694 4.350 -0.016 0.000 0.260 204 E C 0.124 176.671 176.600 -0.088 0.000 1.101 204 E CA -0.419 55.983 56.400 0.002 0.000 0.907 204 E CB 0.810 30.529 29.700 0.032 0.000 1.014 204 E HN 0.496 nan 8.360 nan 0.000 0.427 205 E N 0.277 120.377 120.200 -0.167 0.000 2.392 205 E HA 0.242 4.582 4.350 -0.016 0.000 0.264 205 E C -0.675 175.806 176.600 -0.200 0.000 1.024 205 E CA -0.199 56.022 56.400 -0.299 0.000 0.903 205 E CB 1.193 30.684 29.700 -0.349 0.000 0.963 205 E HN 0.268 nan 8.360 nan 0.000 0.432 206 V N 4.384 124.153 119.914 -0.242 0.000 2.531 206 V HA 0.291 4.401 4.120 -0.016 0.000 0.301 206 V C -0.062 176.060 176.094 0.047 0.000 1.034 206 V CA -0.735 61.443 62.300 -0.204 0.000 0.865 206 V CB 1.450 32.917 31.823 -0.592 0.000 0.995 206 V HN 0.555 nan 8.190 nan 0.000 0.424 207 I N 4.792 125.446 120.570 0.140 0.000 2.471 207 I HA 0.200 4.360 4.170 -0.016 0.000 0.286 207 I C 0.550 176.879 176.117 0.353 0.000 1.079 207 I CA -0.450 60.974 61.300 0.207 0.000 1.398 207 I CB 1.470 39.534 38.000 0.107 0.000 1.403 207 I HN 0.602 nan 8.210 nan 0.000 0.530 208 V N 4.739 124.848 119.914 0.325 0.000 2.788 208 V HA 0.046 4.156 4.120 -0.016 0.000 0.307 208 V C 0.811 176.898 176.094 -0.011 0.000 1.069 208 V CA -0.579 61.786 62.300 0.107 0.000 1.173 208 V CB 0.282 32.076 31.823 -0.047 0.000 0.925 208 V HN 1.030 nan 8.190 nan 0.000 0.492 209 N N 1.750 120.396 118.700 -0.089 0.000 2.741 209 N HA -0.191 4.539 4.740 -0.016 0.000 0.250 209 N C 0.927 176.254 175.510 -0.305 0.000 1.115 209 N CA 1.395 54.352 53.050 -0.155 0.000 0.724 209 N CB -1.865 36.537 38.487 -0.143 0.000 1.090 209 N HN 1.303 nan 8.380 nan 0.000 0.558 210 S N -0.745 114.887 115.700 -0.114 0.000 2.634 210 S HA 0.008 4.468 4.470 -0.016 0.000 0.221 210 S C 1.404 175.962 174.600 -0.071 0.000 0.952 210 S CA 0.074 58.206 58.200 -0.112 0.000 0.930 210 S CB 0.277 63.485 63.200 0.014 0.000 0.780 210 S HN 0.429 nan 8.310 nan 0.000 0.498 211 E N 1.195 121.366 120.200 -0.047 0.000 2.427 211 E HA -0.037 4.303 4.350 -0.016 0.000 0.196 211 E C 0.390 177.049 176.600 0.099 0.000 1.028 211 E CA 0.233 56.671 56.400 0.063 0.000 0.864 211 E CB -0.511 29.258 29.700 0.116 0.000 0.813 211 E HN 0.858 nan 8.360 nan 0.000 0.514 212 Y N 0.000 120.314 120.300 0.023 0.000 2.660 212 Y HA 0.000 4.540 4.550 -0.017 0.000 0.201 212 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 212 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758