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 1es8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIDITDYNHA DEILNPQLWK EIEETLLKXP LHVKASXXXX XXXSLIFDPV DATA SEQUENCE GTNQYIKDEL VPKHWKNNIP IPKRFDFLGT DIDFGKRDTL VEVQFSNYPF DATA SEQUENCE LLNNTVRSEL FHKXXXXXXX XGXKVAIIIT KGHXFPASNS SLYYEQAQNQ DATA SEQUENCE LNSLAEYNVF DVPIRLVGLI EDFETDIDIV STTYADKXYS RTITKRDTVK DATA SEQUENCE GKVIDXXXXX XXXXXRGTIV TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.016 0.000 0.988 2 K CA 0.000 56.297 56.287 0.016 0.000 0.838 2 K CB 0.000 32.509 32.500 0.015 0.000 1.064 3 I N -1.863 118.717 120.570 0.015 0.000 2.769 3 I HA 0.597 4.768 4.170 0.001 0.000 0.298 3 I C -1.492 174.608 176.117 -0.028 0.000 1.128 3 I CA -0.672 60.625 61.300 -0.005 0.000 1.031 3 I CB 2.413 40.448 38.000 0.058 0.000 1.235 3 I HN 0.509 nan 8.210 nan 0.000 0.423 4 D N 4.405 124.718 120.400 -0.144 0.000 2.350 4 D HA 0.728 5.369 4.640 0.001 0.000 0.245 4 D C -1.211 175.034 176.300 -0.091 0.000 1.036 4 D CA -0.383 53.544 54.000 -0.123 0.000 0.848 4 D CB 2.161 42.846 40.800 -0.191 0.000 1.307 4 D HN 0.590 nan 8.370 nan 0.000 0.469 5 I N 2.000 122.600 120.570 0.049 0.000 2.545 5 I HA 0.354 4.525 4.170 0.001 0.000 0.292 5 I C -0.662 175.502 176.117 0.079 0.000 1.040 5 I CA -0.610 60.735 61.300 0.074 0.000 1.068 5 I CB 2.472 40.466 38.000 -0.010 0.000 1.251 5 I HN 0.257 nan 8.210 nan 0.000 0.424 6 T N 3.445 118.051 114.554 0.086 0.000 2.840 6 T HA 0.348 4.699 4.350 0.001 0.000 0.287 6 T C -1.025 173.525 174.700 -0.251 0.000 0.991 6 T CA -0.701 61.334 62.100 -0.109 0.000 0.964 6 T CB 1.288 70.088 68.868 -0.115 0.000 0.954 6 T HN 0.338 nan 8.240 nan 0.000 0.438 7 D N 2.006 122.189 120.400 -0.362 0.000 2.192 7 D HA 0.417 5.058 4.640 0.001 0.000 0.246 7 D C -0.815 175.201 176.300 -0.473 0.000 1.042 7 D CA -0.149 53.673 54.000 -0.297 0.000 0.847 7 D CB 1.441 42.118 40.800 -0.206 0.000 1.186 7 D HN 0.425 nan 8.370 nan 0.000 0.461 8 Y N 0.654 120.950 120.300 -0.006 0.000 2.446 8 Y HA 0.204 4.755 4.550 0.002 0.000 0.345 8 Y C 0.792 176.658 175.900 -0.057 0.000 0.984 8 Y CA -0.971 57.121 58.100 -0.012 0.000 1.058 8 Y CB 1.151 39.725 38.460 0.190 0.000 1.220 8 Y HN 0.245 nan 8.280 nan 0.000 0.455 9 N N 2.584 121.268 118.700 -0.026 0.000 2.725 9 N HA -0.261 4.480 4.740 0.001 0.000 0.251 9 N C -0.725 174.830 175.510 0.075 0.000 1.031 9 N CA 1.332 54.381 53.050 -0.002 0.000 0.720 9 N CB -1.613 36.906 38.487 0.053 0.000 0.930 9 N HN 0.960 nan 8.380 nan 0.000 0.543 10 H N -2.753 116.324 119.070 0.012 0.000 2.655 10 H HA -0.214 4.343 4.556 0.001 0.000 0.313 10 H C 1.406 176.738 175.328 0.007 0.000 1.141 10 H CA 0.920 56.966 56.048 -0.004 0.000 1.138 10 H CB -1.377 28.382 29.762 -0.005 0.000 1.446 10 H HN 0.604 nan 8.280 nan 0.000 0.415 11 A N 0.646 123.497 122.820 0.053 0.000 1.978 11 A HA -0.254 4.066 4.320 0.001 0.000 0.220 11 A C 2.324 179.910 177.584 0.003 0.000 1.170 11 A CA 1.701 53.769 52.037 0.051 0.000 0.636 11 A CB -0.186 18.838 19.000 0.039 0.000 0.810 11 A HN 0.782 nan 8.150 nan 0.000 0.448 12 D N -0.236 120.139 120.400 -0.041 0.000 2.182 12 D HA -0.191 4.450 4.640 0.001 0.000 0.201 12 D C 1.069 177.360 176.300 -0.015 0.000 0.986 12 D CA 1.365 55.319 54.000 -0.077 0.000 0.847 12 D CB -0.409 40.336 40.800 -0.092 0.000 0.942 12 D HN 0.486 nan 8.370 nan 0.000 0.467 13 E N 0.045 120.269 120.200 0.039 0.000 2.400 13 E HA 0.147 4.498 4.350 0.001 0.000 0.195 13 E C 2.348 178.976 176.600 0.046 0.000 1.012 13 E CA -0.043 56.382 56.400 0.042 0.000 0.875 13 E CB 0.422 30.150 29.700 0.048 0.000 0.859 13 E HN 0.496 nan 8.360 nan 0.000 0.498 14 I N 0.414 121.020 120.570 0.061 0.000 2.867 14 I HA -0.050 4.121 4.170 0.001 0.000 0.265 14 I C 0.726 176.891 176.117 0.080 0.000 1.162 14 I CA -0.195 61.147 61.300 0.071 0.000 1.471 14 I CB 0.284 38.340 38.000 0.093 0.000 1.123 14 I HN 0.020 nan 8.210 nan 0.000 0.440 15 L N 2.444 123.713 121.223 0.077 0.000 2.455 15 L HA 0.041 4.382 4.340 0.001 0.000 0.272 15 L C 0.544 177.490 176.870 0.126 0.000 1.174 15 L CA 0.461 55.367 54.840 0.110 0.000 0.869 15 L CB -0.283 41.824 42.059 0.080 0.000 1.130 15 L HN 0.145 nan 8.230 nan 0.000 0.474 16 N N 6.546 125.336 118.700 0.150 0.000 2.438 16 N HA 0.041 4.782 4.740 0.001 0.000 0.267 16 N C -1.903 173.725 175.510 0.197 0.000 1.222 16 N CA -1.133 52.001 53.050 0.139 0.000 0.930 16 N CB 1.273 39.831 38.487 0.118 0.000 1.083 16 N HN 0.401 nan 8.380 nan 0.000 0.476 17 P HA -0.168 nan 4.420 nan 0.000 0.216 17 P C 1.077 178.510 177.300 0.222 0.000 1.150 17 P CA 1.208 64.440 63.100 0.219 0.000 0.843 17 P CB 0.365 32.155 31.700 0.150 0.000 0.787 18 Q N -0.702 119.195 119.800 0.161 0.000 2.123 18 Q HA -0.093 4.248 4.340 0.001 0.000 0.199 18 Q C 1.865 177.968 176.000 0.171 0.000 0.966 18 Q CA 1.379 57.261 55.803 0.132 0.000 0.845 18 Q CB -1.239 27.554 28.738 0.093 0.000 0.907 18 Q HN 0.052 nan 8.270 nan 0.000 0.439 19 L N 0.001 121.355 121.223 0.218 0.000 2.046 19 L HA -0.110 4.231 4.340 0.001 0.000 0.208 19 L C 2.072 179.175 176.870 0.388 0.000 1.077 19 L CA 1.699 56.738 54.840 0.331 0.000 0.747 19 L CB -1.281 40.952 42.059 0.291 0.000 0.896 19 L HN 0.540 nan 8.230 nan 0.000 0.432 20 W N 0.645 122.053 121.300 0.180 0.000 2.388 20 W HA -0.274 4.386 4.660 0.001 0.000 0.294 20 W C 2.387 178.960 176.519 0.091 0.000 1.212 20 W CA 1.519 58.942 57.345 0.130 0.000 1.271 20 W CB 0.022 29.541 29.460 0.098 0.000 1.126 20 W HN 0.190 nan 8.180 nan 0.000 0.535 21 K N 0.865 121.185 120.400 -0.134 0.000 2.057 21 K HA -0.229 4.092 4.320 0.001 0.000 0.207 21 K C 1.913 178.358 176.600 -0.259 0.000 1.049 21 K CA 2.178 58.313 56.287 -0.253 0.000 0.931 21 K CB -0.315 32.164 32.500 -0.035 0.000 0.714 21 K HN 0.120 nan 8.250 nan 0.000 0.440 22 E N 0.191 120.330 120.200 -0.102 0.000 2.077 22 E HA -0.188 4.163 4.350 0.001 0.000 0.193 22 E C 1.910 178.343 176.600 -0.277 0.000 0.989 22 E CA 1.218 57.568 56.400 -0.084 0.000 0.800 22 E CB -0.014 29.783 29.700 0.161 0.000 0.746 22 E HN 0.271 nan 8.360 nan 0.000 0.452 23 I N 1.155 121.492 120.570 -0.390 0.000 2.202 23 I HA -0.217 3.954 4.170 0.001 0.000 0.242 23 I C 2.490 178.244 176.117 -0.605 0.000 1.091 23 I CA 1.369 62.348 61.300 -0.535 0.000 1.368 23 I CB -1.150 36.565 38.000 -0.474 0.000 1.058 23 I HN 0.198 nan 8.210 nan 0.000 0.410 24 E N 1.200 120.827 120.200 -0.954 0.000 2.077 24 E HA -0.230 4.121 4.350 0.001 0.000 0.193 24 E C 1.992 178.367 176.600 -0.376 0.000 0.989 24 E CA 1.332 57.249 56.400 -0.806 0.000 0.800 24 E CB 0.087 29.155 29.700 -1.053 0.000 0.746 24 E HN 0.485 nan 8.360 nan 0.000 0.452 25 E N -0.288 119.728 120.200 -0.305 0.000 2.106 25 E HA -0.134 4.217 4.350 0.001 0.000 0.192 25 E C 2.146 178.675 176.600 -0.117 0.000 0.984 25 E CA 1.462 57.764 56.400 -0.163 0.000 0.806 25 E CB -0.069 29.558 29.700 -0.123 0.000 0.750 25 E HN 0.294 nan 8.360 nan 0.000 0.458 26 T N 1.950 116.413 114.554 -0.153 0.000 2.708 26 T HA -0.116 4.235 4.350 0.001 0.000 0.266 26 T C 2.049 176.749 174.700 0.001 0.000 1.037 26 T CA 0.856 62.913 62.100 -0.072 0.000 1.146 26 T CB -0.185 68.581 68.868 -0.169 0.000 0.865 26 T HN 0.092 nan 8.240 nan 0.000 0.435 27 L N 0.356 121.528 121.223 -0.084 0.000 2.093 27 L HA -0.006 4.335 4.340 0.001 0.000 0.208 27 L C 2.504 179.347 176.870 -0.045 0.000 1.085 27 L CA 1.016 55.825 54.840 -0.051 0.000 0.755 27 L CB -0.637 41.380 42.059 -0.069 0.000 0.904 27 L HN 0.247 nan 8.230 nan 0.000 0.435 28 L N 0.022 121.211 121.223 -0.057 0.000 2.046 28 L HA -0.146 4.195 4.340 0.001 0.000 0.208 28 L C 1.664 178.514 176.870 -0.032 0.000 1.077 28 L CA 1.015 55.832 54.840 -0.039 0.000 0.747 28 L CB -0.463 41.573 42.059 -0.039 0.000 0.896 28 L HN 0.349 nan 8.230 nan 0.000 0.432 32 L N 1.368 122.399 121.223 -0.320 0.000 2.313 32 L HA 0.387 4.728 4.340 0.001 0.000 0.282 32 L C -0.434 176.190 176.870 -0.409 0.000 1.092 32 L CA 0.246 54.907 54.840 -0.298 0.000 0.831 32 L CB -0.234 41.682 42.059 -0.237 0.000 1.159 32 L HN 0.283 nan 8.230 nan 0.000 0.442 33 H N 4.022 122.841 119.070 -0.418 0.000 2.489 33 H HA 0.634 5.191 4.556 0.001 0.000 0.322 33 H C -0.231 174.816 175.328 -0.468 0.000 1.091 33 H CA 0.028 55.834 56.048 -0.404 0.000 1.291 33 H CB 1.371 30.885 29.762 -0.413 0.000 1.436 33 H HN 0.586 nan 8.280 nan 0.000 0.480 34 V N 0.559 120.346 119.914 -0.211 0.000 3.130 34 V HA 0.792 4.913 4.120 0.001 0.000 0.310 34 V C -0.817 175.220 176.094 -0.094 0.000 1.158 34 V CA -1.111 61.085 62.300 -0.174 0.000 1.029 34 V CB 2.385 34.130 31.823 -0.130 0.000 1.057 34 V HN 0.954 nan 8.190 nan 0.000 0.436 35 K N 1.562 121.931 120.400 -0.052 0.000 2.533 35 K HA 0.898 5.219 4.320 0.001 0.000 0.284 35 K C -0.555 176.050 176.600 0.009 0.000 1.025 35 K CA -0.442 55.845 56.287 -0.000 0.000 0.900 35 K CB 1.824 34.381 32.500 0.096 0.000 1.519 35 K HN 1.504 nan 8.250 nan 0.000 0.432 36 A N 1.041 123.875 122.820 0.023 0.000 2.386 36 A HA 0.398 4.719 4.320 0.001 0.000 0.248 36 A C 0.278 177.885 177.584 0.039 0.000 1.082 36 A CA -0.013 52.039 52.037 0.025 0.000 0.789 36 A CB -0.022 18.993 19.000 0.025 0.000 1.025 36 A HN 0.777 nan 8.150 nan 0.000 0.490 46 L N 4.291 125.518 121.223 0.007 0.000 2.455 46 L HA 0.477 4.818 4.340 0.001 0.000 0.272 46 L C -0.198 176.682 176.870 0.017 0.000 1.174 46 L CA 0.108 54.949 54.840 0.001 0.000 0.869 46 L CB 0.138 42.188 42.059 -0.015 0.000 1.130 46 L HN 0.512 nan 8.230 nan 0.000 0.474 47 I N -0.562 120.018 120.570 0.017 0.000 3.145 47 I HA 0.484 4.655 4.170 0.001 0.000 0.313 47 I C -0.518 175.616 176.117 0.028 0.000 1.122 47 I CA -1.017 60.310 61.300 0.045 0.000 0.987 47 I CB 1.953 39.982 38.000 0.048 0.000 1.236 47 I HN 0.250 nan 8.210 nan 0.000 0.453 48 F N 2.826 122.714 119.950 -0.103 0.000 2.578 48 F HA 0.157 4.685 4.527 0.001 0.000 0.376 48 F C 0.226 175.916 175.800 -0.184 0.000 1.085 48 F CA 0.372 58.245 58.000 -0.210 0.000 1.260 48 F CB 0.301 39.131 39.000 -0.283 0.000 1.095 48 F HN 0.581 nan 8.300 nan 0.000 0.573 49 D N 8.804 128.683 120.400 -0.869 0.000 2.485 49 D HA 0.272 4.912 4.640 0.001 0.000 0.229 49 D C -1.851 173.964 176.300 -0.809 0.000 1.101 49 D CA -2.581 51.084 54.000 -0.559 0.000 0.906 49 D CB 1.118 41.770 40.800 -0.246 0.000 1.019 49 D HN 0.232 nan 8.370 nan 0.000 0.516 50 P HA -0.139 nan 4.420 nan 0.000 0.219 50 P C 1.466 178.718 177.300 -0.080 0.000 1.150 50 P CA 0.409 63.364 63.100 -0.241 0.000 0.814 50 P CB 0.571 32.322 31.700 0.085 0.000 0.787 51 V N 0.780 120.603 119.914 -0.151 0.000 2.358 51 V HA -0.120 4.001 4.120 0.001 0.000 0.246 51 V C 2.945 178.982 176.094 -0.095 0.000 1.047 51 V CA 2.417 64.641 62.300 -0.127 0.000 1.035 51 V CB -1.911 29.747 31.823 -0.275 0.000 0.658 51 V HN 0.160 nan 8.190 nan 0.000 0.452 52 G N -0.298 108.441 108.800 -0.101 0.000 2.418 52 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 52 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 52 G C 1.697 176.307 174.900 -0.483 0.000 1.158 52 G CA 1.594 46.617 45.100 -0.128 0.000 0.771 52 G HN 0.465 nan 8.290 nan 0.000 0.545 53 T N 1.564 115.797 114.554 -0.535 0.000 2.708 53 T HA -0.136 4.215 4.350 0.001 0.000 0.266 53 T C 2.332 177.003 174.700 -0.049 0.000 1.037 53 T CA 1.365 63.204 62.100 -0.436 0.000 1.146 53 T CB -0.258 68.469 68.868 -0.235 0.000 0.865 53 T HN 0.220 nan 8.240 nan 0.000 0.435 54 N N 0.875 119.618 118.700 0.072 0.000 2.309 54 N HA -0.058 4.683 4.740 0.001 0.000 0.182 54 N C 1.949 177.521 175.510 0.103 0.000 1.018 54 N CA 0.717 53.854 53.050 0.145 0.000 0.876 54 N CB -0.379 38.188 38.487 0.133 0.000 0.972 54 N HN 0.337 nan 8.380 nan 0.000 0.434 55 Q N 0.099 119.919 119.800 0.032 0.000 2.079 55 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 55 Q C 1.893 177.910 176.000 0.029 0.000 0.974 55 Q CA 1.233 57.056 55.803 0.035 0.000 0.840 55 Q CB -0.558 28.198 28.738 0.029 0.000 0.898 55 Q HN 0.475 nan 8.270 nan 0.000 0.430 56 Y N 0.064 120.294 120.300 -0.116 0.000 2.145 56 Y HA -0.152 4.399 4.550 0.001 0.000 0.286 56 Y C 1.782 177.638 175.900 -0.074 0.000 1.145 56 Y CA 1.877 59.923 58.100 -0.090 0.000 1.148 56 Y CB -0.173 38.200 38.460 -0.144 0.000 0.981 56 Y HN 0.155 nan 8.280 nan 0.000 0.507 57 I N 0.297 120.939 120.570 0.120 0.000 2.226 57 I HA -0.317 3.853 4.170 0.001 0.000 0.245 57 I C 2.578 178.584 176.117 -0.185 0.000 1.100 57 I CA 1.752 63.029 61.300 -0.038 0.000 1.374 57 I CB -0.470 37.531 38.000 0.003 0.000 1.057 57 I HN 0.181 nan 8.210 nan 0.000 0.413 58 K N 0.984 121.407 120.400 0.039 0.000 2.026 58 K HA -0.230 4.091 4.320 0.001 0.000 0.208 58 K C 1.617 178.204 176.600 -0.021 0.000 1.048 58 K CA 1.926 58.300 56.287 0.144 0.000 0.929 58 K CB -0.064 32.573 32.500 0.228 0.000 0.713 58 K HN 0.236 nan 8.250 nan 0.000 0.439 59 D N 0.653 120.997 120.400 -0.093 0.000 2.263 59 D HA -0.129 4.512 4.640 0.001 0.000 0.208 59 D C 1.727 177.907 176.300 -0.199 0.000 0.971 59 D CA 0.866 54.785 54.000 -0.134 0.000 0.867 59 D CB 0.136 40.838 40.800 -0.163 0.000 0.929 59 D HN 0.319 nan 8.370 nan 0.000 0.492 60 E N 0.117 120.145 120.200 -0.286 0.000 2.102 60 E HA 0.046 4.397 4.350 0.001 0.000 0.190 60 E C 2.418 178.878 176.600 -0.233 0.000 0.971 60 E CA 0.172 56.399 56.400 -0.289 0.000 0.821 60 E CB 0.079 29.564 29.700 -0.359 0.000 0.777 60 E HN 0.333 nan 8.360 nan 0.000 0.460 61 L N 0.566 121.610 121.223 -0.298 0.000 2.270 61 L HA -0.028 4.312 4.340 0.001 0.000 0.210 61 L C 2.448 179.320 176.870 0.004 0.000 1.104 61 L CA 0.221 54.896 54.840 -0.275 0.000 0.804 61 L CB -0.279 41.310 42.059 -0.783 0.000 0.937 61 L HN -0.059 nan 8.230 nan 0.000 0.450 62 V N 0.823 120.740 119.914 0.005 0.000 2.295 62 V HA -0.154 3.967 4.120 0.001 0.000 0.246 62 V C -0.205 175.865 176.094 -0.040 0.000 1.049 62 V CA 1.943 64.282 62.300 0.065 0.000 1.024 62 V CB -1.408 30.452 31.823 0.063 0.000 0.648 62 V HN 0.339 nan 8.190 nan 0.000 0.447 63 P HA -0.085 nan 4.420 nan 0.000 0.230 63 P C 1.052 178.117 177.300 -0.392 0.000 1.158 63 P CA 1.138 64.122 63.100 -0.194 0.000 0.769 63 P CB -0.062 31.561 31.700 -0.128 0.000 0.807 64 K N -1.374 118.883 120.400 -0.238 0.000 2.446 64 K HA 0.082 4.403 4.320 0.001 0.000 0.203 64 K C -0.260 176.259 176.600 -0.135 0.000 1.027 64 K CA -0.084 56.098 56.287 -0.175 0.000 1.166 64 K CB -0.185 32.396 32.500 0.134 0.000 0.869 64 K HN 0.194 nan 8.250 nan 0.000 0.504 65 H N -2.479 116.658 119.070 0.112 0.000 2.969 65 H HA -0.152 4.405 4.556 0.001 0.000 0.269 65 H C -1.058 174.274 175.328 0.008 0.000 1.230 65 H CA 0.680 56.749 56.048 0.036 0.000 1.123 65 H CB -2.279 27.457 29.762 -0.044 0.000 1.289 65 H HN 0.264 nan 8.280 nan 0.000 0.364 66 W N 2.360 123.706 121.300 0.077 0.000 2.322 66 W HA 0.355 5.016 4.660 0.001 0.000 0.307 66 W C 0.815 177.443 176.519 0.182 0.000 1.220 66 W CA -0.314 57.106 57.345 0.125 0.000 1.210 66 W CB 0.735 30.239 29.460 0.073 0.000 1.223 66 W HN -0.096 nan 8.180 nan 0.000 0.511 67 K N 4.482 125.079 120.400 0.329 0.000 2.249 67 K HA 0.136 4.457 4.320 0.001 0.000 0.280 67 K C 0.303 177.060 176.600 0.261 0.000 1.033 67 K CA -0.477 55.948 56.287 0.231 0.000 0.946 67 K CB 0.613 33.189 32.500 0.126 0.000 1.005 67 K HN 0.519 nan 8.250 nan 0.000 0.469 68 N N 2.209 120.996 118.700 0.145 0.000 2.362 68 N HA 0.239 4.980 4.740 0.001 0.000 0.299 68 N C -1.242 174.198 175.510 -0.115 0.000 1.170 68 N CA -0.697 52.311 53.050 -0.071 0.000 0.825 68 N CB 1.860 40.255 38.487 -0.153 0.000 1.299 68 N HN 0.511 nan 8.380 nan 0.000 0.502 69 N N 1.532 120.099 118.700 -0.222 0.000 2.455 69 N HA 0.268 5.009 4.740 0.001 0.000 0.285 69 N C -1.731 173.659 175.510 -0.199 0.000 1.080 69 N CA -0.410 52.547 53.050 -0.155 0.000 0.932 69 N CB 1.774 40.201 38.487 -0.100 0.000 1.610 69 N HN 0.565 nan 8.380 nan 0.000 0.493 70 I N 3.792 124.270 120.570 -0.154 0.000 2.307 70 I HA 0.305 4.476 4.170 0.001 0.000 0.289 70 I C -1.911 174.132 176.117 -0.124 0.000 1.021 70 I CA -1.861 59.350 61.300 -0.148 0.000 1.224 70 I CB 1.405 39.333 38.000 -0.120 0.000 1.376 70 I HN 0.295 nan 8.210 nan 0.000 0.470 71 P HA 0.114 nan 4.420 nan 0.000 0.266 71 P C -0.226 177.004 177.300 -0.116 0.000 1.195 71 P CA -0.093 62.928 63.100 -0.132 0.000 0.768 71 P CB 0.457 32.054 31.700 -0.171 0.000 0.838 72 I N 5.262 125.767 120.570 -0.108 0.000 2.581 72 I HA 0.057 4.228 4.170 0.001 0.000 0.285 72 I C -1.255 174.814 176.117 -0.079 0.000 1.129 72 I CA -1.405 59.831 61.300 -0.106 0.000 1.397 72 I CB -0.132 37.813 38.000 -0.092 0.000 1.399 72 I HN 0.274 nan 8.210 nan 0.000 0.537 73 P HA 0.064 nan 4.420 nan 0.000 0.274 73 P C -0.093 177.224 177.300 0.028 0.000 1.231 73 P CA -0.589 62.522 63.100 0.019 0.000 0.790 73 P CB 1.135 32.864 31.700 0.049 0.000 0.951 74 K N 1.006 121.470 120.400 0.107 0.000 2.525 74 K HA 0.015 4.336 4.320 0.001 0.000 0.192 74 K C 0.506 177.108 176.600 0.004 0.000 1.029 74 K CA 0.182 56.512 56.287 0.073 0.000 1.029 74 K CB 0.206 32.773 32.500 0.112 0.000 0.814 74 K HN 0.374 nan 8.250 nan 0.000 0.503 75 R N -0.396 120.106 120.500 0.003 0.000 2.560 75 R HA 0.039 4.380 4.340 0.001 0.000 0.267 75 R C -0.187 176.188 176.300 0.126 0.000 1.150 75 R CA -0.446 55.651 56.100 -0.004 0.000 0.997 75 R CB 0.214 30.291 30.300 -0.371 0.000 1.250 75 R HN -0.109 nan 8.270 nan 0.000 0.433 76 F N 1.986 121.932 119.950 -0.007 0.000 2.085 76 F HA -0.308 4.220 4.527 0.001 0.000 0.299 76 F C 2.097 177.935 175.800 0.064 0.000 1.096 76 F CA 2.501 60.517 58.000 0.026 0.000 1.227 76 F CB -0.016 38.990 39.000 0.009 0.000 0.983 76 F HN 0.633 nan 8.300 nan 0.000 0.482 77 D N -1.581 118.982 120.400 0.271 0.000 2.363 77 D HA -0.146 4.495 4.640 0.001 0.000 0.226 77 D C 1.540 178.054 176.300 0.357 0.000 1.020 77 D CA 0.521 54.661 54.000 0.234 0.000 0.892 77 D CB -0.559 40.357 40.800 0.194 0.000 0.900 77 D HN 0.228 nan 8.370 nan 0.000 0.531 78 F N 0.607 120.576 119.950 0.030 0.000 2.717 78 F HA 0.231 4.759 4.527 0.001 0.000 0.295 78 F C 0.863 176.653 175.800 -0.016 0.000 1.117 78 F CA -1.110 56.899 58.000 0.015 0.000 1.361 78 F CB -0.272 38.754 39.000 0.043 0.000 1.112 78 F HN -0.104 nan 8.300 nan 0.000 0.594 79 L N 0.750 122.055 121.223 0.136 0.000 2.593 79 L HA 0.279 4.620 4.340 0.001 0.000 0.287 79 L C 1.214 178.077 176.870 -0.012 0.000 1.243 79 L CA 1.249 56.098 54.840 0.016 0.000 0.890 79 L CB 0.038 42.073 42.059 -0.040 0.000 1.134 79 L HN 0.505 nan 8.230 nan 0.000 0.502 80 G N 2.091 110.871 108.800 -0.034 0.000 2.176 80 G HA2 -0.327 3.634 3.960 0.001 0.000 0.253 80 G HA3 -0.327 3.634 3.960 0.001 0.000 0.253 80 G C 0.868 175.755 174.900 -0.022 0.000 0.979 80 G CA 0.562 45.637 45.100 -0.041 0.000 0.641 80 G HN 0.759 nan 8.290 nan 0.000 0.530 81 T N 0.515 115.058 114.554 -0.018 0.000 2.985 81 T HA 0.167 4.518 4.350 0.001 0.000 0.266 81 T C 0.557 175.299 174.700 0.072 0.000 1.076 81 T CA 1.467 63.575 62.100 0.014 0.000 1.135 81 T CB 0.043 68.858 68.868 -0.088 0.000 0.890 81 T HN 0.518 nan 8.240 nan 0.000 0.480 82 D N -0.081 120.312 120.400 -0.013 0.000 2.575 82 D HA 0.627 5.268 4.640 0.001 0.000 0.236 82 D C -0.883 175.346 176.300 -0.120 0.000 1.075 82 D CA -0.445 53.507 54.000 -0.080 0.000 0.860 82 D CB 2.584 43.327 40.800 -0.097 0.000 1.475 82 D HN 0.149 nan 8.370 nan 0.000 0.474 83 I N 0.216 120.685 120.570 -0.168 0.000 2.841 83 I HA 0.249 4.420 4.170 0.001 0.000 0.298 83 I C -1.798 174.128 176.117 -0.318 0.000 1.304 83 I CA -0.582 60.562 61.300 -0.259 0.000 1.019 83 I CB 2.465 40.300 38.000 -0.275 0.000 1.282 83 I HN 0.109 nan 8.210 nan 0.000 0.432 84 D N 5.871 126.013 120.400 -0.429 0.000 2.481 84 D HA 0.514 5.155 4.640 0.001 0.000 0.244 84 D C -1.477 174.532 176.300 -0.486 0.000 1.057 84 D CA 0.107 53.928 54.000 -0.298 0.000 0.848 84 D CB 2.280 43.001 40.800 -0.132 0.000 1.388 84 D HN 0.164 nan 8.370 nan 0.000 0.475 85 F N -0.023 119.986 119.950 0.099 0.000 2.576 85 F HA 0.617 5.145 4.527 0.002 0.000 0.313 85 F C 0.732 176.747 175.800 0.359 0.000 1.078 85 F CA -0.726 57.404 58.000 0.217 0.000 0.921 85 F CB 2.659 41.762 39.000 0.172 0.000 1.232 85 F HN 0.280 nan 8.300 nan 0.000 0.459 86 G N 1.652 110.792 108.800 0.566 0.000 2.638 86 G HA2 0.652 4.613 3.960 0.001 0.000 0.302 86 G HA3 0.652 4.613 3.960 0.001 0.000 0.302 86 G C -2.112 172.877 174.900 0.149 0.000 1.365 86 G CA -0.850 44.470 45.100 0.368 0.000 0.987 86 G HN 0.615 nan 8.290 nan 0.000 0.495 87 K N 1.447 121.744 120.400 -0.172 0.000 2.571 87 K HA 0.450 4.771 4.320 0.001 0.000 0.252 87 K C 0.843 177.240 176.600 -0.338 0.000 0.956 87 K CA -0.700 55.274 56.287 -0.521 0.000 0.822 87 K CB 1.240 32.836 32.500 -1.507 0.000 1.286 87 K HN 0.712 nan 8.250 nan 0.000 0.439 88 R N 0.955 121.327 120.500 -0.213 0.000 3.950 88 R HA -0.237 4.104 4.340 0.001 0.000 0.351 88 R C 0.046 176.305 176.300 -0.069 0.000 0.245 88 R CA 2.390 58.413 56.100 -0.128 0.000 1.155 88 R CB -1.465 28.756 30.300 -0.133 0.000 0.980 88 R HN 0.972 nan 8.270 nan 0.000 0.569 89 D N 0.855 121.235 120.400 -0.034 0.000 2.402 89 D HA 0.135 4.775 4.640 0.001 0.000 0.216 89 D C -0.284 176.072 176.300 0.094 0.000 1.128 89 D CA 0.165 54.173 54.000 0.014 0.000 0.833 89 D CB 0.411 41.222 40.800 0.018 0.000 0.971 89 D HN 0.216 nan 8.370 nan 0.000 0.503 90 T N 1.085 115.705 114.554 0.109 0.000 2.823 90 T HA 0.433 4.784 4.350 0.001 0.000 0.279 90 T C -0.509 174.397 174.700 0.344 0.000 0.998 90 T CA -0.706 61.546 62.100 0.253 0.000 0.994 90 T CB 2.127 71.188 68.868 0.322 0.000 0.960 90 T HN 0.085 nan 8.240 nan 0.000 0.448 91 L N 3.885 125.343 121.223 0.391 0.000 2.313 91 L HA 0.698 5.039 4.340 0.001 0.000 0.283 91 L C -1.243 175.834 176.870 0.346 0.000 1.013 91 L CA -0.794 54.274 54.840 0.381 0.000 0.816 91 L CB 1.308 43.608 42.059 0.402 0.000 1.236 91 L HN 0.404 nan 8.230 nan 0.000 0.419 92 V N 4.675 124.803 119.914 0.357 0.000 2.448 92 V HA 0.399 4.519 4.120 0.001 0.000 0.295 92 V C -0.552 175.659 176.094 0.195 0.000 1.025 92 V CA -0.595 61.857 62.300 0.253 0.000 0.859 92 V CB 1.903 33.831 31.823 0.175 0.000 0.988 92 V HN 0.730 nan 8.190 nan 0.000 0.431 93 E N 3.682 123.945 120.200 0.106 0.000 2.182 93 E HA 0.446 4.797 4.350 0.001 0.000 0.258 93 E C -1.283 175.295 176.600 -0.036 0.000 0.879 93 E CA -0.565 55.849 56.400 0.023 0.000 0.754 93 E CB 2.453 32.151 29.700 -0.002 0.000 1.162 93 E HN 0.427 nan 8.360 nan 0.000 0.419 94 V N 3.976 123.826 119.914 -0.106 0.000 2.385 94 V HA 0.116 4.237 4.120 0.001 0.000 0.269 94 V C -0.135 175.728 176.094 -0.384 0.000 1.043 94 V CA -0.309 61.802 62.300 -0.316 0.000 0.906 94 V CB 0.850 32.475 31.823 -0.330 0.000 0.995 94 V HN 0.652 nan 8.190 nan 0.000 0.467 95 Q N 4.556 124.121 119.800 -0.392 0.000 2.454 95 Q HA 0.432 4.773 4.340 0.001 0.000 0.255 95 Q C -0.709 175.239 176.000 -0.086 0.000 1.034 95 Q CA -0.335 55.364 55.803 -0.175 0.000 0.736 95 Q CB 1.130 29.883 28.738 0.025 0.000 1.210 95 Q HN 0.742 nan 8.270 nan 0.000 0.500 96 F N -0.625 119.366 119.950 0.068 0.000 2.706 96 F HA 0.085 4.613 4.527 0.001 0.000 0.308 96 F C 1.402 177.227 175.800 0.042 0.000 1.095 96 F CA -0.379 57.658 58.000 0.062 0.000 1.244 96 F CB 0.438 39.508 39.000 0.116 0.000 1.063 96 F HN 0.290 nan 8.300 nan 0.000 0.582 97 S N 0.558 116.380 115.700 0.203 0.000 2.661 97 S HA 0.103 4.574 4.470 0.001 0.000 0.265 97 S C 0.772 175.488 174.600 0.194 0.000 1.225 97 S CA -0.254 58.029 58.200 0.138 0.000 0.986 97 S CB 0.202 63.481 63.200 0.133 0.000 1.008 97 S HN 0.490 nan 8.310 nan 0.000 0.565 98 N N -1.079 117.756 118.700 0.225 0.000 2.295 98 N HA 0.035 4.776 4.740 0.001 0.000 0.221 98 N C -0.535 175.115 175.510 0.232 0.000 1.129 98 N CA -0.519 52.663 53.050 0.221 0.000 0.836 98 N CB -0.181 38.439 38.487 0.222 0.000 1.040 98 N HN 0.624 nan 8.380 nan 0.000 0.494 99 Y N 3.370 123.750 120.300 0.133 0.000 2.511 99 Y HA 0.093 4.644 4.550 0.001 0.000 0.332 99 Y C -1.778 174.177 175.900 0.092 0.000 1.177 99 Y CA -1.928 56.232 58.100 0.101 0.000 1.422 99 Y CB 0.596 39.105 38.460 0.081 0.000 1.271 99 Y HN 0.168 nan 8.280 nan 0.000 0.550 100 P HA -0.155 nan 4.420 nan 0.000 0.257 100 P C 0.462 177.824 177.300 0.103 0.000 1.189 100 P CA 0.511 63.576 63.100 -0.058 0.000 0.780 100 P CB 0.093 31.667 31.700 -0.210 0.000 0.772 101 F N 5.297 125.251 119.950 0.007 0.000 2.015 101 F HA -0.268 4.260 4.527 0.001 0.000 0.297 101 F C 2.142 177.919 175.800 -0.037 0.000 1.141 101 F CA 1.770 59.767 58.000 -0.005 0.000 1.192 101 F CB -0.875 38.089 39.000 -0.060 0.000 0.957 101 F HN 0.129 nan 8.300 nan 0.000 0.491 102 L N -0.239 120.874 121.223 -0.183 0.000 2.012 102 L HA -0.260 4.081 4.340 0.001 0.000 0.210 102 L C 2.609 179.330 176.870 -0.248 0.000 1.073 102 L CA 1.115 55.770 54.840 -0.309 0.000 0.748 102 L CB -0.917 41.077 42.059 -0.109 0.000 0.891 102 L HN 0.339 nan 8.230 nan 0.000 0.431 103 L N 0.349 121.492 121.223 -0.134 0.000 2.046 103 L HA -0.261 4.080 4.340 0.001 0.000 0.208 103 L C 2.208 179.054 176.870 -0.040 0.000 1.077 103 L CA 2.035 56.820 54.840 -0.091 0.000 0.747 103 L CB -0.987 41.019 42.059 -0.089 0.000 0.896 103 L HN 0.504 nan 8.230 nan 0.000 0.432 104 N N 0.003 118.727 118.700 0.041 0.000 2.043 104 N HA -0.267 4.474 4.740 0.001 0.000 0.193 104 N C 1.358 176.811 175.510 -0.094 0.000 1.037 104 N CA 2.051 55.206 53.050 0.175 0.000 0.851 104 N CB 0.020 38.676 38.487 0.282 0.000 1.027 104 N HN 0.448 nan 8.380 nan 0.000 0.422 105 N N -0.749 117.772 118.700 -0.298 0.000 2.354 105 N HA -0.024 4.716 4.740 0.001 0.000 0.179 105 N C 1.418 176.751 175.510 -0.294 0.000 1.021 105 N CA 0.983 53.810 53.050 -0.372 0.000 0.887 105 N CB -0.089 38.005 38.487 -0.655 0.000 0.974 105 N HN 0.154 nan 8.380 nan 0.000 0.437 106 T N -0.173 114.228 114.554 -0.255 0.000 2.777 106 T HA -0.048 4.303 4.350 0.001 0.000 0.266 106 T C 1.966 176.590 174.700 -0.127 0.000 1.040 106 T CA 0.754 62.739 62.100 -0.192 0.000 1.141 106 T CB -0.179 68.599 68.868 -0.150 0.000 0.868 106 T HN -0.016 nan 8.240 nan 0.000 0.444 107 V N 1.210 121.071 119.914 -0.088 0.000 2.358 107 V HA -0.118 4.003 4.120 0.001 0.000 0.246 107 V C 2.534 178.603 176.094 -0.040 0.000 1.047 107 V CA 1.577 63.850 62.300 -0.044 0.000 1.035 107 V CB -0.489 31.332 31.823 -0.003 0.000 0.658 107 V HN 0.355 nan 8.190 nan 0.000 0.452 108 R N -0.373 120.088 120.500 -0.065 0.000 2.115 108 R HA -0.092 4.249 4.340 0.001 0.000 0.226 108 R C 2.643 178.946 176.300 0.005 0.000 1.100 108 R CA 1.349 57.427 56.100 -0.037 0.000 0.980 108 R CB -0.444 29.807 30.300 -0.081 0.000 0.875 108 R HN 0.436 nan 8.270 nan 0.000 0.445 109 S N 0.809 116.464 115.700 -0.075 0.000 2.368 109 S HA -0.161 4.310 4.470 0.001 0.000 0.225 109 S C 1.579 176.168 174.600 -0.018 0.000 1.030 109 S CA 1.296 59.452 58.200 -0.074 0.000 0.999 109 S CB 0.032 63.105 63.200 -0.212 0.000 0.844 109 S HN 0.305 nan 8.310 nan 0.000 0.459 110 E N 0.714 120.887 120.200 -0.045 0.000 2.058 110 E HA -0.142 4.209 4.350 0.001 0.000 0.194 110 E C 2.115 178.762 176.600 0.078 0.000 0.997 110 E CA 1.548 57.939 56.400 -0.014 0.000 0.801 110 E CB -0.300 29.389 29.700 -0.019 0.000 0.746 110 E HN 0.474 nan 8.360 nan 0.000 0.450 111 L N -0.096 121.180 121.223 0.089 0.000 2.093 111 L HA -0.149 4.192 4.340 0.001 0.000 0.208 111 L C 2.381 179.351 176.870 0.166 0.000 1.085 111 L CA 0.699 55.599 54.840 0.101 0.000 0.755 111 L CB -0.335 41.770 42.059 0.076 0.000 0.904 111 L HN 0.124 nan 8.230 nan 0.000 0.435 112 F N 0.327 120.331 119.950 0.089 0.000 2.161 112 F HA -0.257 4.270 4.527 0.001 0.000 0.300 112 F C 2.311 178.245 175.800 0.224 0.000 1.089 112 F CA 1.665 59.757 58.000 0.154 0.000 1.282 112 F CB -0.205 38.916 39.000 0.201 0.000 1.010 112 F HN 0.169 nan 8.300 nan 0.000 0.485 113 H N -0.767 118.397 119.070 0.156 0.000 2.524 113 H HA 0.365 4.922 4.556 0.001 0.000 0.280 113 H C 0.611 175.949 175.328 0.017 0.000 1.018 113 H CA 0.265 56.358 56.048 0.075 0.000 1.165 113 H CB -0.267 29.562 29.762 0.113 0.000 1.411 113 H HN 0.181 nan 8.280 nan 0.000 0.569 126 V N 0.705 120.882 119.914 0.439 0.000 3.048 126 V HA 0.813 4.934 4.120 0.001 0.000 0.303 126 V C -2.014 174.283 176.094 0.338 0.000 1.214 126 V CA -0.453 62.056 62.300 0.348 0.000 0.984 126 V CB 2.069 34.025 31.823 0.222 0.000 1.054 126 V HN 0.175 nan 8.190 nan 0.000 0.430 127 A N 6.302 129.207 122.820 0.142 0.000 2.365 127 A HA 0.916 5.237 4.320 0.001 0.000 0.318 127 A C -1.051 176.603 177.584 0.117 0.000 1.091 127 A CA -0.638 51.449 52.037 0.085 0.000 0.763 127 A CB 1.320 20.203 19.000 -0.196 0.000 1.248 127 A HN 0.822 nan 8.150 nan 0.000 0.442 128 I N 2.832 123.501 120.570 0.165 0.000 2.389 128 I HA 0.366 4.537 4.170 0.001 0.000 0.288 128 I C -0.828 175.374 176.117 0.142 0.000 0.999 128 I CA -0.238 61.170 61.300 0.181 0.000 1.129 128 I CB 1.531 39.687 38.000 0.260 0.000 1.288 128 I HN 0.490 nan 8.210 nan 0.000 0.444 129 I N 7.223 127.876 120.570 0.137 0.000 2.362 129 I HA 0.431 4.602 4.170 0.001 0.000 0.289 129 I C -0.338 175.854 176.117 0.124 0.000 0.994 129 I CA -0.517 60.850 61.300 0.113 0.000 1.158 129 I CB 1.643 39.722 38.000 0.132 0.000 1.315 129 I HN 0.376 nan 8.210 nan 0.000 0.451 130 I N 6.044 126.643 120.570 0.049 0.000 2.354 130 I HA 0.398 4.569 4.170 0.001 0.000 0.292 130 I C 0.337 176.440 176.117 -0.023 0.000 0.989 130 I CA -0.157 61.163 61.300 0.034 0.000 1.188 130 I CB 1.826 39.820 38.000 -0.009 0.000 1.342 130 I HN 0.620 nan 8.210 nan 0.000 0.457 131 T N 2.557 117.200 114.554 0.150 0.000 2.864 131 T HA 0.587 4.938 4.350 0.001 0.000 0.289 131 T C -0.772 174.138 174.700 0.349 0.000 1.082 131 T CA -1.005 61.255 62.100 0.266 0.000 1.009 131 T CB 2.293 71.309 68.868 0.248 0.000 1.234 131 T HN 0.494 nan 8.240 nan 0.000 0.526 132 K N 0.512 121.074 120.400 0.270 0.000 2.208 132 K HA 0.622 4.943 4.320 0.001 0.000 0.247 132 K C 0.370 177.052 176.600 0.137 0.000 0.953 132 K CA -0.518 55.761 56.287 -0.015 0.000 0.837 132 K CB 1.490 33.511 32.500 -0.798 0.000 1.131 132 K HN 0.959 nan 8.250 nan 0.000 0.431 133 G N 1.578 110.494 108.800 0.194 0.000 2.614 133 G HA2 0.044 4.005 3.960 0.001 0.000 0.239 133 G HA3 0.044 4.005 3.960 0.001 0.000 0.239 133 G C -0.117 174.863 174.900 0.133 0.000 1.240 133 G CA -0.073 45.146 45.100 0.199 0.000 0.842 133 G HN 0.843 nan 8.290 nan 0.000 0.584 137 P HA 0.507 nan 4.420 nan 0.000 0.268 137 P C -0.728 176.605 177.300 0.054 0.000 1.205 137 P CA 0.194 63.291 63.100 -0.005 0.000 0.771 137 P CB 1.646 33.352 31.700 0.010 0.000 0.858 138 A N 1.877 124.713 122.820 0.027 0.000 2.534 138 A HA 0.568 4.889 4.320 0.001 0.000 0.300 138 A C -0.053 177.565 177.584 0.056 0.000 1.223 138 A CA -0.554 51.521 52.037 0.063 0.000 0.666 138 A CB 0.612 19.646 19.000 0.057 0.000 1.316 138 A HN 0.475 nan 8.150 nan 0.000 0.468 139 S N -0.307 115.429 115.700 0.059 0.000 2.560 139 S HA 0.105 4.576 4.470 0.001 0.000 0.276 139 S C 0.419 175.074 174.600 0.092 0.000 1.350 139 S CA 0.120 58.357 58.200 0.062 0.000 1.024 139 S CB -0.236 62.965 63.200 0.001 0.000 0.864 139 S HN 0.887 nan 8.310 nan 0.000 0.536 140 N N 1.639 120.411 118.700 0.119 0.000 2.468 140 N HA 0.113 4.854 4.740 0.001 0.000 0.265 140 N C 0.256 175.853 175.510 0.146 0.000 1.199 140 N CA 1.008 54.132 53.050 0.124 0.000 0.928 140 N CB 0.094 38.652 38.487 0.119 0.000 1.059 140 N HN 0.637 nan 8.380 nan 0.000 0.467 141 S N -0.154 115.632 115.700 0.144 0.000 3.380 141 S HA -0.202 4.268 4.470 0.001 0.000 0.300 141 S C -0.045 174.659 174.600 0.172 0.000 1.255 141 S CA 0.923 59.217 58.200 0.157 0.000 0.963 141 S CB -2.393 60.888 63.200 0.134 0.000 1.106 141 S HN 0.906 nan 8.310 nan 0.000 0.629 142 S N 1.004 116.808 115.700 0.174 0.000 2.564 142 S HA 0.580 5.051 4.470 0.001 0.000 0.278 142 S C 0.187 174.913 174.600 0.211 0.000 1.333 142 S CA -0.895 57.408 58.200 0.170 0.000 1.048 142 S CB 1.148 64.426 63.200 0.129 0.000 0.900 142 S HN 0.515 nan 8.310 nan 0.000 0.505 143 L N 3.193 124.517 121.223 0.169 0.000 2.506 143 L HA 0.309 4.650 4.340 0.001 0.000 0.281 143 L C -0.519 176.456 176.870 0.175 0.000 1.228 143 L CA 0.449 55.341 54.840 0.087 0.000 0.850 143 L CB -0.439 41.659 42.059 0.065 0.000 1.110 143 L HN 0.773 nan 8.230 nan 0.000 0.496 144 Y N 2.382 122.701 120.300 0.031 0.000 2.581 144 Y HA 0.334 4.885 4.550 0.001 0.000 0.345 144 Y C 0.397 176.330 175.900 0.055 0.000 1.036 144 Y CA -1.228 56.918 58.100 0.077 0.000 1.042 144 Y CB 0.065 38.608 38.460 0.138 0.000 1.289 144 Y HN 0.638 nan 8.280 nan 0.000 0.471 145 Y N 1.678 122.073 120.300 0.158 0.000 2.040 145 Y HA -0.257 4.293 4.550 0.001 0.000 0.275 145 Y C 1.797 177.701 175.900 0.006 0.000 1.171 145 Y CA 2.744 60.880 58.100 0.060 0.000 1.123 145 Y CB -0.126 38.404 38.460 0.116 0.000 0.963 145 Y HN 0.857 nan 8.280 nan 0.000 0.493 146 E N 0.062 120.311 120.200 0.081 0.000 2.160 146 E HA -0.273 4.077 4.350 0.001 0.000 0.195 146 E C 2.263 178.715 176.600 -0.246 0.000 0.991 146 E CA 1.657 58.006 56.400 -0.085 0.000 0.810 146 E CB -0.372 29.436 29.700 0.180 0.000 0.742 146 E HN 0.729 nan 8.360 nan 0.000 0.466 147 Q N 0.061 119.570 119.800 -0.484 0.000 2.083 147 Q HA -0.065 4.276 4.340 0.001 0.000 0.198 147 Q C 2.078 177.718 176.000 -0.599 0.000 0.969 147 Q CA 1.292 56.699 55.803 -0.661 0.000 0.838 147 Q CB -0.128 27.859 28.738 -1.252 0.000 0.900 147 Q HN 0.295 nan 8.270 nan 0.000 0.436 148 A N 0.833 123.217 122.820 -0.728 0.000 1.930 148 A HA -0.227 4.094 4.320 0.001 0.000 0.217 148 A C 2.015 179.298 177.584 -0.501 0.000 1.175 148 A CA 1.504 52.932 52.037 -1.016 0.000 0.627 148 A CB -0.651 17.763 19.000 -0.977 0.000 0.815 148 A HN 0.597 nan 8.150 nan 0.000 0.443 149 Q N -0.208 119.352 119.800 -0.401 0.000 2.079 149 Q HA -0.245 4.096 4.340 0.001 0.000 0.200 149 Q C 2.043 177.986 176.000 -0.095 0.000 0.974 149 Q CA 1.880 57.557 55.803 -0.211 0.000 0.840 149 Q CB -0.270 28.214 28.738 -0.424 0.000 0.898 149 Q HN 0.748 nan 8.270 nan 0.000 0.430 150 N N -0.198 118.408 118.700 -0.157 0.000 2.069 150 N HA -0.227 4.514 4.740 0.001 0.000 0.191 150 N C 1.802 177.289 175.510 -0.037 0.000 1.031 150 N CA 2.042 55.043 53.050 -0.081 0.000 0.852 150 N CB 0.008 38.432 38.487 -0.104 0.000 1.018 150 N HN 0.285 nan 8.380 nan 0.000 0.423 151 Q N -0.323 119.434 119.800 -0.071 0.000 2.084 151 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 151 Q C 2.174 178.200 176.000 0.043 0.000 0.978 151 Q CA 1.182 56.996 55.803 0.018 0.000 0.844 151 Q CB -0.108 28.686 28.738 0.092 0.000 0.898 151 Q HN 0.480 nan 8.270 nan 0.000 0.426 152 L N 0.422 121.640 121.223 -0.010 0.000 2.109 152 L HA -0.156 4.184 4.340 0.001 0.000 0.207 152 L C 1.875 178.751 176.870 0.010 0.000 1.086 152 L CA 0.975 55.717 54.840 -0.164 0.000 0.760 152 L CB -0.489 41.205 42.059 -0.609 0.000 0.910 152 L HN 0.305 nan 8.230 nan 0.000 0.437 153 N N -0.641 118.141 118.700 0.137 0.000 2.149 153 N HA -0.170 4.571 4.740 0.001 0.000 0.188 153 N C 1.934 177.526 175.510 0.138 0.000 1.019 153 N CA 1.296 54.476 53.050 0.216 0.000 0.857 153 N CB 0.009 38.579 38.487 0.139 0.000 0.997 153 N HN 0.191 nan 8.380 nan 0.000 0.426 154 S N 0.922 116.695 115.700 0.122 0.000 2.355 154 S HA 0.009 4.480 4.470 0.001 0.000 0.222 154 S C 1.988 176.738 174.600 0.250 0.000 1.031 154 S CA 0.722 59.021 58.200 0.166 0.000 0.993 154 S CB -0.144 63.146 63.200 0.150 0.000 0.859 154 S HN 0.233 nan 8.310 nan 0.000 0.453 155 L N 1.148 122.512 121.223 0.235 0.000 2.093 155 L HA -0.077 4.264 4.340 0.001 0.000 0.208 155 L C 2.797 179.836 176.870 0.282 0.000 1.085 155 L CA 1.099 56.125 54.840 0.310 0.000 0.755 155 L CB -0.775 41.486 42.059 0.337 0.000 0.904 155 L HN 0.303 nan 8.230 nan 0.000 0.435 156 A N 0.019 122.981 122.820 0.237 0.000 1.908 156 A HA -0.274 4.046 4.320 0.001 0.000 0.218 156 A C 2.265 179.829 177.584 -0.033 0.000 1.181 156 A CA 1.890 53.929 52.037 0.003 0.000 0.627 156 A CB -0.576 18.499 19.000 0.124 0.000 0.818 156 A HN 0.477 nan 8.150 nan 0.000 0.445 157 E N -1.486 118.690 120.200 -0.040 0.000 2.171 157 E HA -0.218 4.133 4.350 0.001 0.000 0.197 157 E C 0.340 176.695 176.600 -0.408 0.000 0.997 157 E CA 1.314 57.560 56.400 -0.258 0.000 0.810 157 E CB -0.138 29.328 29.700 -0.390 0.000 0.738 157 E HN 0.792 nan 8.360 nan 0.000 0.467 158 Y N -0.035 120.273 120.300 0.014 0.000 2.720 158 Y HA 0.258 4.809 4.550 0.002 0.000 0.277 158 Y C -0.243 175.654 175.900 -0.005 0.000 1.144 158 Y CA -0.485 57.620 58.100 0.008 0.000 1.221 158 Y CB -0.029 38.442 38.460 0.019 0.000 1.163 158 Y HN -0.059 nan 8.280 nan 0.000 0.537 159 N N -0.598 118.126 118.700 0.040 0.000 2.699 159 N HA -0.187 4.554 4.740 0.001 0.000 0.256 159 N C 0.702 176.228 175.510 0.027 0.000 0.993 159 N CA 0.733 53.770 53.050 -0.022 0.000 0.759 159 N CB -1.076 37.406 38.487 -0.009 0.000 0.906 159 N HN 0.235 nan 8.380 nan 0.000 0.541 160 V N -1.108 118.854 119.914 0.081 0.000 2.535 160 V HA 0.031 4.152 4.120 0.001 0.000 0.246 160 V C 0.712 176.926 176.094 0.199 0.000 1.045 160 V CA 1.694 64.090 62.300 0.161 0.000 1.058 160 V CB -0.521 31.446 31.823 0.240 0.000 0.689 160 V HN 0.499 nan 8.190 nan 0.000 0.461 161 F N 0.272 120.229 119.950 0.011 0.000 2.577 161 F HA 0.681 5.209 4.527 0.001 0.000 0.318 161 F C 0.170 176.006 175.800 0.060 0.000 1.065 161 F CA -1.614 56.395 58.000 0.013 0.000 0.929 161 F CB 1.066 40.039 39.000 -0.044 0.000 1.237 161 F HN 0.031 nan 8.300 nan 0.000 0.468 162 D N 0.762 121.237 120.400 0.126 0.000 2.469 162 D HA 0.046 4.687 4.640 0.001 0.000 0.213 162 D C 0.080 176.495 176.300 0.192 0.000 1.135 162 D CA 0.099 54.132 54.000 0.054 0.000 0.834 162 D CB 0.131 40.987 40.800 0.094 0.000 1.009 162 D HN 0.444 nan 8.370 nan 0.000 0.507 163 V N 2.023 122.168 119.914 0.385 0.000 2.529 163 V HA 0.202 4.322 4.120 0.001 0.000 0.292 163 V C -2.487 173.774 176.094 0.279 0.000 1.028 163 V CA -1.141 61.369 62.300 0.351 0.000 1.074 163 V CB 0.855 32.846 31.823 0.280 0.000 0.958 163 V HN -0.133 nan 8.190 nan 0.000 0.481 164 P HA 0.355 nan 4.420 nan 0.000 0.271 164 P C -0.760 176.638 177.300 0.164 0.000 1.233 164 P CA 0.423 63.638 63.100 0.190 0.000 0.764 164 P CB 0.243 32.048 31.700 0.176 0.000 0.825 165 I N 3.230 123.936 120.570 0.226 0.000 2.533 165 I HA 0.418 4.588 4.170 0.001 0.000 0.290 165 I C 0.310 176.559 176.117 0.220 0.000 1.056 165 I CA -0.922 60.502 61.300 0.207 0.000 1.057 165 I CB 2.641 40.779 38.000 0.231 0.000 1.240 165 I HN 0.144 nan 8.210 nan 0.000 0.423 166 R N 6.072 126.656 120.500 0.140 0.000 2.246 166 R HA 0.527 4.868 4.340 0.001 0.000 0.332 166 R C -1.570 174.824 176.300 0.156 0.000 0.974 166 R CA -0.662 55.482 56.100 0.075 0.000 0.837 166 R CB 1.137 31.398 30.300 -0.064 0.000 1.145 166 R HN 0.539 nan 8.270 nan 0.000 0.467 167 L N 5.750 127.107 121.223 0.224 0.000 2.276 167 L HA 0.398 4.738 4.340 0.001 0.000 0.286 167 L C -1.263 175.790 176.870 0.306 0.000 1.061 167 L CA -0.244 54.779 54.840 0.304 0.000 0.807 167 L CB 1.655 43.965 42.059 0.418 0.000 1.177 167 L HN 0.424 nan 8.230 nan 0.000 0.429 168 V N 4.503 124.575 119.914 0.262 0.000 2.495 168 V HA 0.751 4.871 4.120 0.001 0.000 0.298 168 V C 0.500 176.599 176.094 0.009 0.000 1.031 168 V CA -0.405 61.987 62.300 0.154 0.000 0.871 168 V CB 1.435 33.383 31.823 0.208 0.000 0.988 168 V HN 0.907 nan 8.190 nan 0.000 0.432 169 G N 4.392 112.928 108.800 -0.439 0.000 2.487 169 G HA2 0.630 4.591 3.960 0.001 0.000 0.314 169 G HA3 0.630 4.591 3.960 0.001 0.000 0.314 169 G C -0.783 173.949 174.900 -0.279 0.000 1.267 169 G CA -0.636 44.050 45.100 -0.691 0.000 0.937 169 G HN 0.628 nan 8.290 nan 0.000 0.481 170 L N 3.706 124.902 121.223 -0.045 0.000 2.361 170 L HA 0.492 4.833 4.340 0.001 0.000 0.278 170 L C 0.476 177.438 176.870 0.154 0.000 1.113 170 L CA -0.191 54.675 54.840 0.042 0.000 0.849 170 L CB 0.383 42.482 42.059 0.066 0.000 1.155 170 L HN 0.511 nan 8.230 nan 0.000 0.452 171 I N -0.146 120.512 120.570 0.147 0.000 3.354 171 I HA 0.795 4.966 4.170 0.001 0.000 0.316 171 I C -1.166 175.055 176.117 0.175 0.000 1.182 171 I CA -0.941 60.473 61.300 0.190 0.000 0.942 171 I CB 2.561 40.553 38.000 -0.013 0.000 1.299 171 I HN 0.335 nan 8.210 nan 0.000 0.473 172 E N 0.653 120.874 120.200 0.036 0.000 2.390 172 E HA 0.396 4.746 4.350 0.001 0.000 0.277 172 E C -1.906 174.580 176.600 -0.191 0.000 0.939 172 E CA -0.484 55.910 56.400 -0.011 0.000 0.769 172 E CB 2.026 31.788 29.700 0.104 0.000 1.251 172 E HN 0.569 nan 8.360 nan 0.000 0.450 173 D N 1.523 121.860 120.400 -0.106 0.000 2.313 173 D HA 0.209 4.850 4.640 0.001 0.000 0.247 173 D C -0.149 176.077 176.300 -0.123 0.000 1.094 173 D CA 0.067 54.030 54.000 -0.062 0.000 0.925 173 D CB 0.406 41.222 40.800 0.026 0.000 1.188 173 D HN 0.226 nan 8.370 nan 0.000 0.430 174 F N 0.757 120.686 119.950 -0.035 0.000 2.403 174 F HA 0.035 4.562 4.527 0.001 0.000 0.320 174 F C 1.523 177.318 175.800 -0.008 0.000 1.176 174 F CA -0.248 57.732 58.000 -0.033 0.000 1.206 174 F CB 0.337 39.312 39.000 -0.042 0.000 1.235 174 F HN 0.219 nan 8.300 nan 0.000 0.565 175 E N -0.284 120.037 120.200 0.202 0.000 2.328 175 E HA -0.224 4.127 4.350 0.001 0.000 0.233 175 E C -0.722 175.936 176.600 0.096 0.000 1.219 175 E CA 0.836 57.315 56.400 0.132 0.000 0.717 175 E CB -2.313 27.459 29.700 0.119 0.000 1.210 175 E HN 0.549 nan 8.360 nan 0.000 0.381 176 T N 0.863 115.459 114.554 0.070 0.000 2.886 176 T HA 0.224 4.575 4.350 0.001 0.000 0.292 176 T C -0.336 174.391 174.700 0.045 0.000 1.012 176 T CA -0.869 61.264 62.100 0.055 0.000 0.982 176 T CB 1.802 70.691 68.868 0.035 0.000 1.018 176 T HN -0.112 nan 8.240 nan 0.000 0.451 177 D N 3.248 123.690 120.400 0.069 0.000 2.450 177 D HA 0.303 4.944 4.640 0.001 0.000 0.247 177 D C 0.332 176.639 176.300 0.011 0.000 1.162 177 D CA 0.325 54.370 54.000 0.075 0.000 0.879 177 D CB 0.498 41.370 40.800 0.120 0.000 1.163 177 D HN 0.547 nan 8.370 nan 0.000 0.472 178 I N -1.840 118.708 120.570 -0.038 0.000 3.074 178 I HA 0.420 4.591 4.170 0.001 0.000 0.310 178 I C -0.718 175.344 176.117 -0.091 0.000 1.153 178 I CA -1.132 60.133 61.300 -0.059 0.000 0.993 178 I CB 2.544 40.504 38.000 -0.066 0.000 1.237 178 I HN -0.118 nan 8.210 nan 0.000 0.443 179 D N 4.272 124.613 120.400 -0.099 0.000 2.308 179 D HA 0.554 5.195 4.640 0.001 0.000 0.251 179 D C -0.448 175.743 176.300 -0.181 0.000 1.127 179 D CA 0.354 54.279 54.000 -0.125 0.000 0.876 179 D CB 2.291 43.020 40.800 -0.119 0.000 1.176 179 D HN 0.394 nan 8.370 nan 0.000 0.446 180 I N 1.206 121.659 120.570 -0.194 0.000 2.608 180 I HA 0.257 4.428 4.170 0.001 0.000 0.295 180 I C -0.483 175.480 176.117 -0.255 0.000 1.049 180 I CA -1.078 60.080 61.300 -0.237 0.000 1.063 180 I CB 2.563 40.442 38.000 -0.202 0.000 1.248 180 I HN -0.065 nan 8.210 nan 0.000 0.424 181 V N 3.970 123.678 119.914 -0.342 0.000 2.378 181 V HA 0.319 4.439 4.120 0.001 0.000 0.288 181 V C -0.145 175.818 176.094 -0.219 0.000 1.016 181 V CA -0.388 61.728 62.300 -0.306 0.000 0.840 181 V CB 1.656 33.192 31.823 -0.480 0.000 0.994 181 V HN 0.742 nan 8.190 nan 0.000 0.431 182 S N 3.757 119.364 115.700 -0.156 0.000 2.437 182 S HA 0.723 5.194 4.470 0.001 0.000 0.305 182 S C -0.145 174.376 174.600 -0.132 0.000 1.109 182 S CA -0.271 57.853 58.200 -0.126 0.000 1.099 182 S CB 0.883 64.020 63.200 -0.105 0.000 1.004 182 S HN 0.826 nan 8.310 nan 0.000 0.475 183 T N 3.409 117.874 114.554 -0.149 0.000 2.907 183 T HA 0.568 4.919 4.350 0.001 0.000 0.292 183 T C -0.921 173.603 174.700 -0.293 0.000 1.043 183 T CA -0.619 61.316 62.100 -0.275 0.000 1.003 183 T CB 1.820 70.427 68.868 -0.436 0.000 1.084 183 T HN 0.478 nan 8.240 nan 0.000 0.483 184 T N 2.521 116.858 114.554 -0.361 0.000 2.840 184 T HA 0.544 4.895 4.350 0.001 0.000 0.287 184 T C -1.302 173.223 174.700 -0.291 0.000 0.991 184 T CA -0.490 61.482 62.100 -0.214 0.000 0.964 184 T CB 0.302 69.108 68.868 -0.102 0.000 0.954 184 T HN 0.415 nan 8.240 nan 0.000 0.438 185 Y N 0.919 121.219 120.300 0.001 0.000 2.387 185 Y HA 0.609 5.160 4.550 0.001 0.000 0.336 185 Y C 0.443 176.353 175.900 0.017 0.000 1.067 185 Y CA -1.346 56.759 58.100 0.010 0.000 1.114 185 Y CB 1.358 39.826 38.460 0.013 0.000 1.208 185 Y HN 0.715 nan 8.280 nan 0.000 0.458 186 A N 2.866 125.794 122.820 0.179 0.000 2.774 186 A HA 0.253 4.574 4.320 0.001 0.000 0.326 186 A C -0.815 176.842 177.584 0.122 0.000 1.478 186 A CA -0.879 51.226 52.037 0.113 0.000 1.099 186 A CB -0.872 18.172 19.000 0.073 0.000 1.148 186 A HN 0.669 nan 8.150 nan 0.000 0.519 187 D N 2.841 123.314 120.400 0.122 0.000 2.325 187 D HA 0.339 4.980 4.640 0.001 0.000 0.251 187 D C 0.003 176.347 176.300 0.073 0.000 1.196 187 D CA -0.033 54.025 54.000 0.096 0.000 0.866 187 D CB 0.950 41.802 40.800 0.087 0.000 1.101 187 D HN 0.658 nan 8.370 nan 0.000 0.476 191 S N 0.722 116.489 115.700 0.111 0.000 2.584 191 S HA 0.570 5.041 4.470 0.001 0.000 0.280 191 S C -1.452 173.197 174.600 0.082 0.000 1.162 191 S CA -0.247 58.003 58.200 0.082 0.000 0.951 191 S CB 1.368 64.606 63.200 0.063 0.000 1.108 191 S HN 1.281 nan 8.310 nan 0.000 0.464 192 R N 2.641 123.190 120.500 0.081 0.000 2.562 192 R HA 0.787 5.128 4.340 0.001 0.000 0.298 192 R C -1.226 175.150 176.300 0.127 0.000 0.961 192 R CA -0.227 55.931 56.100 0.097 0.000 0.881 192 R CB 1.639 31.975 30.300 0.059 0.000 1.159 192 R HN 0.586 nan 8.270 nan 0.000 0.450 193 T N 4.669 119.322 114.554 0.165 0.000 2.909 193 T HA 0.407 4.758 4.350 0.001 0.000 0.299 193 T C -0.354 174.432 174.700 0.143 0.000 1.073 193 T CA -0.571 61.611 62.100 0.136 0.000 0.999 193 T CB 1.291 70.206 68.868 0.079 0.000 1.098 193 T HN 0.462 nan 8.240 nan 0.000 0.477 194 I N 2.971 123.574 120.570 0.056 0.000 2.312 194 I HA 0.206 4.376 4.170 0.001 0.000 0.291 194 I C 1.634 177.710 176.117 -0.069 0.000 1.031 194 I CA -0.305 60.939 61.300 -0.095 0.000 1.293 194 I CB 1.401 39.327 38.000 -0.125 0.000 1.403 194 I HN 0.881 nan 8.210 nan 0.000 0.484 195 T N 1.904 116.409 114.554 -0.083 0.000 3.037 195 T HA 0.157 4.508 4.350 0.001 0.000 0.252 195 T C 0.512 175.172 174.700 -0.067 0.000 1.073 195 T CA 0.048 62.118 62.100 -0.050 0.000 1.091 195 T CB 0.356 69.210 68.868 -0.024 0.000 0.935 195 T HN 0.517 nan 8.240 nan 0.000 0.488 196 K N 0.216 120.550 120.400 -0.110 0.000 2.557 196 K HA 0.572 4.893 4.320 0.001 0.000 0.261 196 K C -1.863 174.653 176.600 -0.140 0.000 0.932 196 K CA -0.864 55.363 56.287 -0.101 0.000 0.829 196 K CB 2.427 34.882 32.500 -0.076 0.000 1.358 196 K HN 0.218 nan 8.250 nan 0.000 0.430 197 R N 2.603 123.038 120.500 -0.108 0.000 2.629 197 R HA 0.348 4.689 4.340 0.001 0.000 0.266 197 R C -2.100 174.151 176.300 -0.081 0.000 1.051 197 R CA -0.509 55.523 56.100 -0.113 0.000 0.895 197 R CB 1.857 32.087 30.300 -0.116 0.000 1.246 197 R HN 0.673 nan 8.270 nan 0.000 0.459 198 D N 0.842 121.191 120.400 -0.085 0.000 2.753 198 D HA 0.332 4.973 4.640 0.001 0.000 0.224 198 D C -1.511 174.738 176.300 -0.085 0.000 1.213 198 D CA -0.147 53.811 54.000 -0.071 0.000 0.833 198 D CB 2.805 43.569 40.800 -0.060 0.000 1.607 198 D HN 0.461 nan 8.370 nan 0.000 0.463 199 T N 1.633 116.143 114.554 -0.073 0.000 2.801 199 T HA 0.541 4.892 4.350 0.001 0.000 0.306 199 T C 0.290 174.947 174.700 -0.072 0.000 1.020 199 T CA -0.443 61.605 62.100 -0.088 0.000 0.948 199 T CB 0.497 69.322 68.868 -0.071 0.000 0.962 199 T HN 0.284 nan 8.240 nan 0.000 0.465 200 V N 0.860 120.721 119.914 -0.088 0.000 3.139 200 V HA 0.770 4.890 4.120 0.001 0.000 0.310 200 V C -0.897 175.146 176.094 -0.085 0.000 1.260 200 V CA -1.248 61.012 62.300 -0.066 0.000 1.064 200 V CB 1.856 33.643 31.823 -0.061 0.000 1.160 200 V HN 0.445 nan 8.190 nan 0.000 0.470 201 K N 0.006 120.368 120.400 -0.064 0.000 2.208 201 K HA 0.872 5.193 4.320 0.001 0.000 0.247 201 K C -0.141 176.222 176.600 -0.394 0.000 0.953 201 K CA 0.074 56.303 56.287 -0.097 0.000 0.837 201 K CB 1.869 34.427 32.500 0.098 0.000 1.131 201 K HN 1.331 nan 8.250 nan 0.000 0.431 202 G N 0.496 108.967 108.800 -0.548 0.000 2.500 202 G HA2 0.462 4.423 3.960 0.001 0.000 0.299 202 G HA3 0.462 4.423 3.960 0.001 0.000 0.299 202 G C -1.708 172.888 174.900 -0.507 0.000 1.242 202 G CA -0.712 43.824 45.100 -0.939 0.000 0.859 202 G HN 0.584 nan 8.290 nan 0.000 0.481 203 K N -2.099 118.098 120.400 -0.338 0.000 2.672 203 K HA 0.669 4.990 4.320 0.001 0.000 0.295 203 K C -1.830 174.722 176.600 -0.081 0.000 1.042 203 K CA -0.970 55.240 56.287 -0.128 0.000 0.869 203 K CB 1.532 34.024 32.500 -0.012 0.000 1.541 203 K HN 0.574 nan 8.250 nan 0.000 0.396 204 V N 1.923 121.804 119.914 -0.055 0.000 2.417 204 V HA 0.401 4.522 4.120 0.001 0.000 0.291 204 V C -0.229 175.915 176.094 0.084 0.000 1.024 204 V CA -0.952 61.317 62.300 -0.052 0.000 0.861 204 V CB 1.182 32.856 31.823 -0.250 0.000 0.985 204 V HN 0.545 nan 8.190 nan 0.000 0.436 205 I N 3.267 123.910 120.570 0.122 0.000 2.488 205 I HA 0.491 4.662 4.170 0.001 0.000 0.299 205 I C 0.391 176.641 176.117 0.223 0.000 0.984 205 I CA 0.026 61.425 61.300 0.166 0.000 1.250 205 I CB 1.047 39.102 38.000 0.092 0.000 1.389 205 I HN 0.729 nan 8.210 nan 0.000 0.488 218 G N 0.245 109.058 108.800 0.021 0.000 2.634 218 G HA2 0.425 4.385 3.960 0.001 0.000 0.255 218 G HA3 0.425 4.385 3.960 0.001 0.000 0.255 218 G C -0.754 174.166 174.900 0.033 0.000 1.205 218 G CA 0.085 45.244 45.100 0.099 0.000 0.884 218 G HN 0.294 nan 8.290 nan 0.000 0.549 219 T N 0.533 115.117 114.554 0.050 0.000 2.841 219 T HA 0.398 4.748 4.350 0.001 0.000 0.285 219 T C 0.063 174.778 174.700 0.025 0.000 0.991 219 T CA -0.143 61.977 62.100 0.032 0.000 0.966 219 T CB 1.248 70.136 68.868 0.033 0.000 0.962 219 T HN 0.341 nan 8.240 nan 0.000 0.438 220 I N 3.134 123.716 120.570 0.020 0.000 2.352 220 I HA 0.349 4.520 4.170 0.001 0.000 0.290 220 I C -0.229 175.870 176.117 -0.029 0.000 1.036 220 I CA -0.514 60.785 61.300 -0.002 0.000 1.336 220 I CB 0.895 38.901 38.000 0.010 0.000 1.407 220 I HN 0.227 nan 8.210 nan 0.000 0.497 221 V N 5.379 125.255 119.914 -0.063 0.000 2.495 221 V HA 0.455 4.575 4.120 0.001 0.000 0.298 221 V C 0.221 176.189 176.094 -0.211 0.000 1.031 221 V CA -0.490 61.763 62.300 -0.078 0.000 0.871 221 V CB 2.108 33.921 31.823 -0.016 0.000 0.988 221 V HN 0.861 nan 8.190 nan 0.000 0.432 222 T N 1.795 116.255 114.554 -0.157 0.000 2.918 222 T HA 0.756 5.107 4.350 0.001 0.000 0.286 222 T C -0.788 173.871 174.700 -0.069 0.000 1.026 222 T CA -0.548 61.422 62.100 -0.217 0.000 1.031 222 T CB 1.596 70.398 68.868 -0.110 0.000 1.046 222 T HN 0.289 nan 8.240 nan 0.000 0.479 223 Y N 0.000 120.289 120.300 -0.019 0.000 2.660 223 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 223 Y CA 0.000 58.091 58.100 -0.016 0.000 1.940 223 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758