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 3c1l_1_B DATA FIRST_RESID 3 DATA SEQUENCE GKISALDLAS GELSEPTKAY FAKCEEKLGL VPNVLKAYAF DDKKLRAFTD DATA SEQUENCE IYNDLXLGES GLSKLDREXI AVAVSSINHC YYCLTAHGAA VRQLSGDPAL DATA SEQUENCE GEXLVXNFRA ADLSPRQTAX LEFAVKLTEE PAKIVEADRA ALRKAGFSDR DATA SEQUENCE DIWDIASTAA FFNXSNRVAA AIDXRPNDEY HAXAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.916 174.900 0.026 0.000 0.946 3 G CA 0.000 45.115 45.100 0.025 0.000 0.502 4 K N 1.329 121.747 120.400 0.030 0.000 2.249 4 K HA 0.693 5.012 4.320 -0.000 0.000 0.280 4 K C 1.183 177.808 176.600 0.041 0.000 1.033 4 K CA -0.009 56.294 56.287 0.027 0.000 0.946 4 K CB 0.492 33.005 32.500 0.023 0.000 1.005 4 K HN 0.885 nan 8.250 nan 0.000 0.469 5 I N -1.348 119.242 120.570 0.033 0.000 3.728 5 I HA 0.165 4.335 4.170 -0.000 0.000 0.307 5 I C 0.715 176.856 176.117 0.039 0.000 1.276 5 I CA 0.378 61.706 61.300 0.047 0.000 1.285 5 I CB 0.252 38.271 38.000 0.033 0.000 1.038 5 I HN 0.534 nan 8.210 nan 0.000 0.445 6 S N -0.031 115.680 115.700 0.019 0.000 2.672 6 S HA 0.727 5.196 4.470 -0.000 0.000 0.271 6 S C 0.297 174.900 174.600 0.005 0.000 1.171 6 S CA -0.219 57.986 58.200 0.009 0.000 0.817 6 S CB 1.347 64.528 63.200 -0.032 0.000 1.150 6 S HN 0.106 nan 8.310 nan 0.000 0.478 7 A N 0.272 123.093 122.820 0.002 0.000 2.178 7 A HA 0.435 4.755 4.320 -0.000 0.000 0.211 7 A C 0.841 178.412 177.584 -0.021 0.000 1.157 7 A CA -0.086 51.949 52.037 -0.003 0.000 0.780 7 A CB -0.653 18.349 19.000 0.004 0.000 0.828 7 A HN 0.696 nan 8.150 nan 0.000 0.476 8 L N 0.275 121.475 121.223 -0.038 0.000 2.467 8 L HA 0.109 4.449 4.340 -0.000 0.000 0.270 8 L C -0.164 176.674 176.870 -0.053 0.000 1.205 8 L CA -0.195 54.611 54.840 -0.056 0.000 0.828 8 L CB 0.318 42.325 42.059 -0.087 0.000 1.101 8 L HN 0.128 nan 8.230 nan 0.000 0.479 9 D N 2.333 122.700 120.400 -0.055 0.000 2.557 9 D HA 0.396 5.036 4.640 -0.000 0.000 0.236 9 D C -0.191 176.068 176.300 -0.068 0.000 1.154 9 D CA -0.071 53.900 54.000 -0.049 0.000 0.985 9 D CB 0.488 41.265 40.800 -0.039 0.000 1.010 9 D HN 0.323 nan 8.370 nan 0.000 0.516 10 L N 1.255 122.430 121.223 -0.080 0.000 2.289 10 L HA 0.884 5.224 4.340 -0.000 0.000 0.285 10 L C 0.907 177.735 176.870 -0.070 0.000 1.049 10 L CA -0.883 53.891 54.840 -0.110 0.000 0.804 10 L CB 0.714 42.674 42.059 -0.165 0.000 1.195 10 L HN 0.460 nan 8.230 nan 0.000 0.428 11 A N 2.210 124.989 122.820 -0.069 0.000 2.272 11 A HA 0.987 5.306 4.320 -0.000 0.000 0.275 11 A C 0.676 178.243 177.584 -0.027 0.000 1.096 11 A CA 0.380 52.395 52.037 -0.038 0.000 0.822 11 A CB 0.436 19.418 19.000 -0.030 0.000 1.088 11 A HN 2.864 nan 8.150 nan 0.000 0.495 12 S N -1.349 114.356 115.700 0.008 0.000 2.558 12 S HA 0.634 5.103 4.470 -0.000 0.000 0.277 12 S C 0.014 174.641 174.600 0.045 0.000 1.143 12 S CA -0.185 58.043 58.200 0.046 0.000 0.865 12 S CB 0.435 63.680 63.200 0.074 0.000 1.102 12 S HN 1.804 nan 8.310 nan 0.000 0.454 13 G N 0.110 108.943 108.800 0.055 0.000 2.543 13 G HA2 0.605 4.565 3.960 -0.000 0.000 0.267 13 G HA3 0.605 4.565 3.960 -0.000 0.000 0.267 13 G C -0.325 174.603 174.900 0.047 0.000 1.406 13 G CA -0.430 44.696 45.100 0.043 0.000 1.048 13 G HN 0.779 nan 8.290 nan 0.000 0.548 14 E N -0.727 119.494 120.200 0.035 0.000 2.404 14 E HA 0.142 4.491 4.350 -0.000 0.000 0.261 14 E C 0.064 176.679 176.600 0.025 0.000 1.074 14 E CA -0.072 56.347 56.400 0.032 0.000 0.917 14 E CB 0.859 30.571 29.700 0.021 0.000 0.965 14 E HN 0.157 nan 8.360 nan 0.000 0.433 15 L N 2.265 123.501 121.223 0.022 0.000 2.456 15 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 15 L C 0.800 177.648 176.870 -0.037 0.000 1.189 15 L CA -0.228 54.602 54.840 -0.017 0.000 0.846 15 L CB 0.356 42.399 42.059 -0.027 0.000 1.111 15 L HN 0.581 nan 8.230 nan 0.000 0.475 16 S N 1.141 116.801 115.700 -0.067 0.000 2.584 16 S HA 0.058 4.528 4.470 -0.000 0.000 0.270 16 S C 0.884 175.445 174.600 -0.064 0.000 1.346 16 S CA -0.759 57.406 58.200 -0.059 0.000 1.018 16 S CB 1.221 64.379 63.200 -0.070 0.000 0.899 16 S HN 0.579 nan 8.310 nan 0.000 0.542 17 E N 1.382 121.558 120.200 -0.040 0.000 2.110 17 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 17 E C -0.600 175.978 176.600 -0.037 0.000 0.988 17 E CA 1.185 57.567 56.400 -0.030 0.000 0.804 17 E CB -1.839 27.852 29.700 -0.015 0.000 0.745 17 E HN 0.581 nan 8.360 nan 0.000 0.458 18 P HA -0.084 nan 4.420 nan 0.000 0.216 18 P C 1.389 178.643 177.300 -0.078 0.000 1.150 18 P CA 1.515 64.586 63.100 -0.048 0.000 0.837 18 P CB -0.067 31.596 31.700 -0.063 0.000 0.786 19 T N -0.595 113.856 114.554 -0.172 0.000 2.812 19 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 19 T C 1.645 176.094 174.700 -0.418 0.000 1.042 19 T CA 1.036 62.909 62.100 -0.379 0.000 1.140 19 T CB -0.391 68.177 68.868 -0.501 0.000 0.870 19 T HN 0.208 nan 8.240 nan 0.000 0.445 20 K N 1.468 121.749 120.400 -0.200 0.000 2.044 20 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 20 K C 2.671 179.291 176.600 0.034 0.000 1.049 20 K CA 1.436 57.697 56.287 -0.044 0.000 0.927 20 K CB -0.381 32.116 32.500 -0.005 0.000 0.713 20 K HN 0.286 nan 8.250 nan 0.000 0.443 21 A N 1.009 123.844 122.820 0.024 0.000 1.883 21 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 21 A C 2.129 179.775 177.584 0.104 0.000 1.186 21 A CA 1.567 53.640 52.037 0.059 0.000 0.624 21 A CB -0.902 18.127 19.000 0.048 0.000 0.822 21 A HN 0.436 nan 8.150 nan 0.000 0.444 22 Y N -0.494 119.803 120.300 -0.005 0.000 2.165 22 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 22 Y C 1.980 178.018 175.900 0.230 0.000 1.155 22 Y CA 1.724 59.860 58.100 0.061 0.000 1.164 22 Y CB -0.422 38.034 38.460 -0.006 0.000 0.978 22 Y HN 0.282 nan 8.280 nan 0.000 0.513 23 F N -0.094 119.859 119.950 0.004 0.000 2.186 23 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 23 F C 2.657 178.405 175.800 -0.087 0.000 1.090 23 F CA 0.682 58.645 58.000 -0.063 0.000 1.307 23 F CB -1.636 37.389 39.000 0.042 0.000 1.019 23 F HN 0.176 nan 8.300 nan 0.000 0.489 24 A N 0.170 123.081 122.820 0.152 0.000 1.917 24 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 24 A C 2.327 179.912 177.584 0.002 0.000 1.182 24 A CA 1.862 53.936 52.037 0.061 0.000 0.633 24 A CB -0.638 18.393 19.000 0.053 0.000 0.819 24 A HN 0.339 nan 8.150 nan 0.000 0.448 25 K N -1.025 119.353 120.400 -0.035 0.000 2.103 25 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 25 K C 2.112 178.638 176.600 -0.123 0.000 1.052 25 K CA 1.117 57.357 56.287 -0.079 0.000 0.945 25 K CB -0.463 31.986 32.500 -0.085 0.000 0.722 25 K HN 0.557 nan 8.250 nan 0.000 0.443 26 C N 1.291 120.469 119.300 -0.204 0.000 2.393 26 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 26 C C 2.708 177.634 174.990 -0.106 0.000 1.215 26 C CA 1.399 60.313 59.018 -0.173 0.000 1.743 26 C CB -0.667 26.953 27.740 -0.199 0.000 2.044 26 C HN 0.579 nan 8.230 nan 0.000 0.464 27 E N 1.078 121.226 120.200 -0.087 0.000 2.077 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 27 E C 1.936 178.505 176.600 -0.052 0.000 0.989 27 E CA 1.690 58.048 56.400 -0.070 0.000 0.800 27 E CB -0.378 29.293 29.700 -0.047 0.000 0.746 27 E HN 0.623 nan 8.360 nan 0.000 0.452 28 E N 0.114 120.290 120.200 -0.040 0.000 2.085 28 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 28 E C 1.954 178.536 176.600 -0.030 0.000 0.994 28 E CA 1.296 57.679 56.400 -0.028 0.000 0.801 28 E CB -0.065 29.623 29.700 -0.019 0.000 0.743 28 E HN 0.172 nan 8.360 nan 0.000 0.453 29 K N 0.642 121.020 120.400 -0.037 0.000 1.979 29 K HA -0.067 4.253 4.320 -0.000 0.000 0.213 29 K C 2.044 178.627 176.600 -0.029 0.000 1.036 29 K CA 0.835 57.105 56.287 -0.027 0.000 0.954 29 K CB -0.070 32.414 32.500 -0.027 0.000 0.743 29 K HN -0.009 nan 8.250 nan 0.000 0.443 30 L N -0.229 120.971 121.223 -0.039 0.000 2.465 30 L HA 0.148 4.488 4.340 -0.000 0.000 0.224 30 L C 1.340 178.170 176.870 -0.067 0.000 1.145 30 L CA 0.638 55.452 54.840 -0.042 0.000 0.834 30 L CB -0.307 41.726 42.059 -0.044 0.000 0.944 30 L HN 0.736 nan 8.230 nan 0.000 0.451 31 G N 0.821 109.579 108.800 -0.070 0.000 2.162 31 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 31 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 31 G C -0.030 174.802 174.900 -0.113 0.000 0.976 31 G CA 0.550 45.603 45.100 -0.079 0.000 0.655 31 G HN 0.368 nan 8.290 nan 0.000 0.533 32 L N -3.959 117.182 121.223 -0.138 0.000 2.622 32 L HA 0.857 5.197 4.340 -0.000 0.000 0.258 32 L C -0.336 176.425 176.870 -0.182 0.000 0.996 32 L CA -1.645 53.089 54.840 -0.178 0.000 0.858 32 L CB 1.448 43.347 42.059 -0.266 0.000 1.449 32 L HN 0.113 nan 8.230 nan 0.000 0.411 33 V N 1.522 121.305 119.914 -0.218 0.000 2.348 33 V HA 0.461 4.581 4.120 -0.000 0.000 0.270 33 V C -2.086 173.862 176.094 -0.243 0.000 1.037 33 V CA -1.417 60.702 62.300 -0.303 0.000 0.872 33 V CB 0.969 32.481 31.823 -0.518 0.000 1.002 33 V HN 0.688 nan 8.190 nan 0.000 0.464 34 P HA 0.066 nan 4.420 nan 0.000 0.262 34 P C 0.589 177.893 177.300 0.008 0.000 1.182 34 P CA 0.239 63.340 63.100 0.002 0.000 0.761 34 P CB 0.453 32.217 31.700 0.106 0.000 0.795 35 N N 2.150 120.918 118.700 0.113 0.000 2.272 35 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 35 N C 1.693 177.225 175.510 0.036 0.000 1.014 35 N CA 0.687 53.795 53.050 0.097 0.000 0.870 35 N CB -0.739 37.873 38.487 0.208 0.000 0.975 35 N HN 0.196 nan 8.380 nan 0.000 0.433 36 V N 0.999 120.934 119.914 0.035 0.000 2.407 36 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 36 V C 1.992 178.022 176.094 -0.107 0.000 1.055 36 V CA 1.248 63.431 62.300 -0.194 0.000 1.049 36 V CB -0.247 31.403 31.823 -0.289 0.000 0.662 36 V HN 0.242 nan 8.190 nan 0.000 0.455 37 L N -0.420 120.791 121.223 -0.019 0.000 2.046 37 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 37 L C 2.664 179.653 176.870 0.198 0.000 1.077 37 L CA 2.041 56.957 54.840 0.127 0.000 0.747 37 L CB -0.699 41.456 42.059 0.160 0.000 0.896 37 L HN 0.301 nan 8.230 nan 0.000 0.432 38 K N 0.252 120.670 120.400 0.029 0.000 2.147 38 K HA -0.107 4.212 4.320 -0.000 0.000 0.205 38 K C 2.240 178.902 176.600 0.104 0.000 1.049 38 K CA 1.194 57.541 56.287 0.099 0.000 0.936 38 K CB -0.253 32.242 32.500 -0.009 0.000 0.722 38 K HN 0.267 nan 8.250 nan 0.000 0.446 39 A N 0.730 123.549 122.820 -0.003 0.000 1.940 39 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 39 A C 1.489 179.004 177.584 -0.114 0.000 1.176 39 A CA 1.297 53.269 52.037 -0.107 0.000 0.631 39 A CB -0.580 18.236 19.000 -0.306 0.000 0.814 39 A HN 0.319 nan 8.150 nan 0.000 0.446 40 Y N -0.902 119.378 120.300 -0.034 0.000 2.466 40 Y HA 0.355 4.905 4.550 -0.001 0.000 0.272 40 Y C 2.300 178.049 175.900 -0.252 0.000 1.169 40 Y CA 0.125 58.112 58.100 -0.188 0.000 1.285 40 Y CB -0.070 38.266 38.460 -0.207 0.000 1.078 40 Y HN 0.317 nan 8.280 nan 0.000 0.523 41 A N -0.132 122.739 122.820 0.085 0.000 2.206 41 A HA -0.068 4.252 4.320 -0.000 0.000 0.211 41 A C 1.673 179.262 177.584 0.008 0.000 1.158 41 A CA 0.450 52.528 52.037 0.068 0.000 0.761 41 A CB -1.380 17.761 19.000 0.235 0.000 0.801 41 A HN 0.606 nan 8.150 nan 0.000 0.473 42 F N -1.040 118.937 119.950 0.045 0.000 2.604 42 F HA 0.195 4.721 4.527 -0.001 0.000 0.298 42 F C 0.101 175.914 175.800 0.022 0.000 1.131 42 F CA 0.319 58.331 58.000 0.020 0.000 1.457 42 F CB -0.028 38.970 39.000 -0.004 0.000 1.095 42 F HN 0.131 nan 8.300 nan 0.000 0.574 43 D N 0.468 120.556 120.400 -0.519 0.000 2.375 43 D HA 0.112 4.752 4.640 -0.000 0.000 0.241 43 D C -0.087 176.069 176.300 -0.241 0.000 1.361 43 D CA -0.322 53.478 54.000 -0.334 0.000 0.995 43 D CB 0.835 41.352 40.800 -0.472 0.000 1.312 43 D HN -0.094 nan 8.370 nan 0.000 0.576 44 D N 1.928 122.244 120.400 -0.141 0.000 2.311 44 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 44 D C 1.649 177.883 176.300 -0.110 0.000 0.972 44 D CA 0.871 54.796 54.000 -0.126 0.000 0.887 44 D CB 0.415 41.151 40.800 -0.107 0.000 0.915 44 D HN 0.398 nan 8.370 nan 0.000 0.497 45 K N 0.560 120.902 120.400 -0.096 0.000 2.031 45 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 45 K C 1.862 178.423 176.600 -0.065 0.000 1.049 45 K CA 0.947 57.194 56.287 -0.067 0.000 0.939 45 K CB 0.264 32.739 32.500 -0.042 0.000 0.717 45 K HN -0.041 nan 8.250 nan 0.000 0.438 46 K N 0.359 120.709 120.400 -0.084 0.000 2.025 46 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 46 K C 2.110 178.666 176.600 -0.073 0.000 1.049 46 K CA 1.115 57.373 56.287 -0.047 0.000 0.933 46 K CB -0.301 32.183 32.500 -0.026 0.000 0.714 46 K HN 0.066 nan 8.250 nan 0.000 0.438 47 L N 1.865 123.048 121.223 -0.068 0.000 1.990 47 L HA -0.198 4.141 4.340 -0.000 0.000 0.213 47 L C 2.270 179.114 176.870 -0.043 0.000 1.072 47 L CA 1.742 56.565 54.840 -0.027 0.000 0.755 47 L CB -0.379 41.667 42.059 -0.022 0.000 0.889 47 L HN 0.059 nan 8.230 nan 0.000 0.432 48 R N -0.224 120.221 120.500 -0.092 0.000 2.091 48 R HA -0.099 4.240 4.340 -0.000 0.000 0.238 48 R C 2.181 178.439 176.300 -0.070 0.000 1.136 48 R CA 1.407 57.445 56.100 -0.103 0.000 0.959 48 R CB -1.215 29.022 30.300 -0.104 0.000 0.856 48 R HN 0.585 nan 8.270 nan 0.000 0.437 49 A N 0.344 123.132 122.820 -0.054 0.000 1.877 49 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 49 A C 2.094 179.649 177.584 -0.048 0.000 1.186 49 A CA 1.341 53.354 52.037 -0.041 0.000 0.620 49 A CB -0.776 18.210 19.000 -0.022 0.000 0.822 49 A HN 0.337 nan 8.150 nan 0.000 0.443 50 F N 1.914 121.728 119.950 -0.227 0.000 2.069 50 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 50 F C 2.785 178.545 175.800 -0.066 0.000 1.113 50 F CA 2.767 60.614 58.000 -0.256 0.000 1.214 50 F CB -0.765 37.849 39.000 -0.642 0.000 0.978 50 F HN 0.341 nan 8.300 nan 0.000 0.474 51 T N -2.307 112.195 114.554 -0.087 0.000 2.821 51 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 51 T C 1.711 176.349 174.700 -0.104 0.000 1.046 51 T CA 1.404 63.452 62.100 -0.088 0.000 1.139 51 T CB -0.731 68.163 68.868 0.043 0.000 0.871 51 T HN 0.245 nan 8.240 nan 0.000 0.454 52 D N 1.619 121.958 120.400 -0.102 0.000 2.106 52 D HA -0.069 4.571 4.640 -0.000 0.000 0.191 52 D C 2.199 178.423 176.300 -0.127 0.000 0.997 52 D CA 1.138 55.085 54.000 -0.089 0.000 0.834 52 D CB -0.283 40.475 40.800 -0.070 0.000 0.956 52 D HN 0.350 nan 8.370 nan 0.000 0.448 53 I N 0.008 120.479 120.570 -0.164 0.000 2.252 53 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 53 I C 2.376 178.257 176.117 -0.393 0.000 1.102 53 I CA 0.878 62.051 61.300 -0.211 0.000 1.385 53 I CB -0.927 37.006 38.000 -0.111 0.000 1.064 53 I HN 0.069 nan 8.210 nan 0.000 0.414 54 Y N 2.584 122.530 120.300 -0.590 0.000 2.145 54 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 54 Y C 2.498 178.185 175.900 -0.355 0.000 1.145 54 Y CA 1.799 59.512 58.100 -0.644 0.000 1.148 54 Y CB -0.221 37.817 38.460 -0.703 0.000 0.981 54 Y HN 0.189 nan 8.280 nan 0.000 0.507 55 N N 0.407 119.027 118.700 -0.133 0.000 2.080 55 N HA -0.184 4.556 4.740 -0.000 0.000 0.189 55 N C 1.601 177.012 175.510 -0.166 0.000 1.036 55 N CA 1.689 54.686 53.050 -0.088 0.000 0.846 55 N CB -0.848 37.654 38.487 0.024 0.000 1.015 55 N HN 0.499 nan 8.380 nan 0.000 0.423 56 D N 0.333 120.638 120.400 -0.158 0.000 2.116 56 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 56 D C 0.794 176.982 176.300 -0.187 0.000 0.998 56 D CA 0.572 54.489 54.000 -0.138 0.000 0.836 56 D CB 0.068 40.801 40.800 -0.111 0.000 0.951 56 D HN -0.060 nan 8.370 nan 0.000 0.449 60 G N 0.638 109.395 108.800 -0.072 0.000 2.621 60 G HA2 0.316 4.276 3.960 -0.000 0.000 0.271 60 G HA3 0.316 4.276 3.960 -0.000 0.000 0.271 60 G C -0.208 174.669 174.900 -0.038 0.000 1.236 60 G CA -0.251 44.818 45.100 -0.051 0.000 0.958 60 G HN 0.120 nan 8.290 nan 0.000 0.512 61 E N -0.477 119.705 120.200 -0.031 0.000 2.344 61 E HA 0.384 4.733 4.350 -0.000 0.000 0.270 61 E C -0.248 176.340 176.600 -0.020 0.000 1.021 61 E CA 0.275 56.662 56.400 -0.023 0.000 0.887 61 E CB 1.183 30.869 29.700 -0.023 0.000 0.997 61 E HN 0.265 nan 8.360 nan 0.000 0.429 62 S N 0.771 116.466 115.700 -0.009 0.000 2.565 62 S HA 0.434 4.903 4.470 -0.000 0.000 0.269 62 S C 0.572 175.182 174.600 0.018 0.000 1.153 62 S CA -0.194 58.008 58.200 0.005 0.000 0.835 62 S CB 1.450 64.651 63.200 0.002 0.000 1.122 62 S HN 0.546 nan 8.310 nan 0.000 0.462 63 G N 1.219 110.042 108.800 0.039 0.000 2.650 63 G HA2 0.175 4.135 3.960 -0.000 0.000 0.214 63 G HA3 0.175 4.135 3.960 -0.000 0.000 0.214 63 G C 0.274 175.226 174.900 0.086 0.000 1.136 63 G CA 0.273 45.411 45.100 0.063 0.000 0.789 63 G HN 0.574 nan 8.290 nan 0.000 0.536 64 L N 2.191 123.456 121.223 0.070 0.000 2.326 64 L HA 0.313 4.653 4.340 -0.000 0.000 0.278 64 L C 0.971 177.858 176.870 0.030 0.000 1.092 64 L CA -0.679 54.198 54.840 0.061 0.000 0.810 64 L CB 1.384 43.455 42.059 0.020 0.000 1.153 64 L HN 0.159 nan 8.230 nan 0.000 0.439 65 S N 2.238 117.956 115.700 0.030 0.000 2.608 65 S HA 0.171 4.640 4.470 -0.000 0.000 0.261 65 S C 0.839 175.441 174.600 0.003 0.000 1.314 65 S CA -0.639 57.571 58.200 0.016 0.000 0.992 65 S CB 1.098 64.309 63.200 0.018 0.000 0.935 65 S HN 0.606 nan 8.310 nan 0.000 0.564 66 K N -0.353 120.048 120.400 0.001 0.000 2.148 66 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 66 K C 1.884 178.484 176.600 -0.000 0.000 1.050 66 K CA 1.006 57.291 56.287 -0.003 0.000 0.942 66 K CB -0.541 31.963 32.500 0.008 0.000 0.724 66 K HN 0.528 nan 8.250 nan 0.000 0.446 67 L N 1.631 122.857 121.223 0.006 0.000 2.109 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 67 L C 1.447 178.311 176.870 -0.009 0.000 1.086 67 L CA 1.861 56.704 54.840 0.005 0.000 0.760 67 L CB -0.343 41.723 42.059 0.012 0.000 0.910 67 L HN 0.032 nan 8.230 nan 0.000 0.437 68 D N 0.020 120.417 120.400 -0.005 0.000 2.116 68 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 68 D C 2.299 178.569 176.300 -0.049 0.000 0.998 68 D CA 1.546 55.538 54.000 -0.012 0.000 0.836 68 D CB -0.089 40.722 40.800 0.019 0.000 0.951 68 D HN 0.401 nan 8.370 nan 0.000 0.449 69 R N 0.486 120.955 120.500 -0.051 0.000 2.075 69 R HA -0.027 4.312 4.340 -0.000 0.000 0.232 69 R C 1.197 177.420 176.300 -0.128 0.000 1.126 69 R CA 0.564 56.616 56.100 -0.080 0.000 0.963 69 R CB -0.011 30.248 30.300 -0.069 0.000 0.858 69 R HN 0.246 nan 8.270 nan 0.000 0.435 73 A N 1.108 123.617 122.820 -0.518 0.000 1.883 73 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 73 A C 2.175 179.397 177.584 -0.603 0.000 1.186 73 A CA 2.584 53.953 52.037 -1.114 0.000 0.624 73 A CB -0.767 17.183 19.000 -1.749 0.000 0.822 73 A HN 0.214 nan 8.150 nan 0.000 0.444 74 V N -0.358 119.354 119.914 -0.338 0.000 2.453 74 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 74 V C 3.018 179.061 176.094 -0.085 0.000 1.048 74 V CA 1.731 63.944 62.300 -0.145 0.000 1.049 74 V CB -1.224 30.559 31.823 -0.066 0.000 0.672 74 V HN 0.626 nan 8.190 nan 0.000 0.457 75 A N -0.012 122.746 122.820 -0.103 0.000 1.902 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 75 A C 2.398 179.959 177.584 -0.038 0.000 1.181 75 A CA 2.104 54.112 52.037 -0.049 0.000 0.623 75 A CB -0.662 18.230 19.000 -0.181 0.000 0.818 75 A HN 0.330 nan 8.150 nan 0.000 0.443 76 V N -0.136 119.732 119.914 -0.075 0.000 2.307 76 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 76 V C 2.752 178.843 176.094 -0.005 0.000 1.045 76 V CA 2.309 64.591 62.300 -0.030 0.000 1.024 76 V CB -0.845 30.981 31.823 0.005 0.000 0.651 76 V HN 0.553 nan 8.190 nan 0.000 0.449 77 S N -0.395 115.303 115.700 -0.005 0.000 2.400 77 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 77 S C 2.207 176.812 174.600 0.008 0.000 1.025 77 S CA 1.680 59.905 58.200 0.041 0.000 0.993 77 S CB -0.342 62.893 63.200 0.058 0.000 0.808 77 S HN 0.596 nan 8.310 nan 0.000 0.478 78 S N 1.227 116.913 115.700 -0.024 0.000 2.355 78 S HA 0.020 4.490 4.470 -0.000 0.000 0.222 78 S C 1.768 176.227 174.600 -0.235 0.000 1.031 78 S CA 0.794 58.952 58.200 -0.070 0.000 0.993 78 S CB -0.372 62.826 63.200 -0.003 0.000 0.859 78 S HN 0.473 nan 8.310 nan 0.000 0.453 79 I N 1.976 122.459 120.570 -0.146 0.000 2.208 79 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 79 I C 1.508 177.493 176.117 -0.220 0.000 1.097 79 I CA 1.064 62.262 61.300 -0.170 0.000 1.363 79 I CB -0.301 37.666 38.000 -0.054 0.000 1.051 79 I HN 0.293 nan 8.210 nan 0.000 0.413 80 N N -0.591 118.039 118.700 -0.116 0.000 2.336 80 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 80 N C -0.181 175.376 175.510 0.078 0.000 1.113 80 N CA 0.257 53.304 53.050 -0.006 0.000 0.858 80 N CB -0.051 38.461 38.487 0.042 0.000 0.970 80 N HN 0.297 nan 8.380 nan 0.000 0.471 81 H N -1.070 118.047 119.070 0.079 0.000 2.756 81 H HA -0.181 4.375 4.556 -0.001 0.000 0.315 81 H C -0.117 175.286 175.328 0.124 0.000 1.210 81 H CA 0.386 56.489 56.048 0.090 0.000 1.150 81 H CB -1.929 27.874 29.762 0.068 0.000 1.463 81 H HN 0.239 nan 8.280 nan 0.000 0.427 82 C N 1.938 121.361 119.300 0.205 0.000 2.322 82 C HA 0.151 4.611 4.460 -0.000 0.000 0.343 82 C C 2.070 177.222 174.990 0.269 0.000 1.190 82 C CA -0.537 58.617 59.018 0.228 0.000 1.704 82 C CB -1.328 26.535 27.740 0.206 0.000 2.293 82 C HN 0.581 nan 8.230 nan 0.000 0.523 83 Y N 4.949 125.343 120.300 0.158 0.000 2.165 83 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 83 Y C 1.795 177.769 175.900 0.124 0.000 1.155 83 Y CA 2.543 60.725 58.100 0.137 0.000 1.164 83 Y CB -0.889 37.648 38.460 0.129 0.000 0.978 83 Y HN 0.850 nan 8.280 nan 0.000 0.513 84 Y N -0.470 119.789 120.300 -0.067 0.000 2.114 84 Y HA -0.278 4.272 4.550 -0.001 0.000 0.284 84 Y C 2.578 178.408 175.900 -0.117 0.000 1.143 84 Y CA 2.182 60.184 58.100 -0.164 0.000 1.135 84 Y CB -0.832 37.622 38.460 -0.010 0.000 0.980 84 Y HN 0.214 nan 8.280 nan 0.000 0.499 85 C N -0.388 119.050 119.300 0.230 0.000 2.485 85 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 85 C C 2.731 177.801 174.990 0.133 0.000 1.356 85 C CA 0.457 59.676 59.018 0.334 0.000 1.747 85 C CB -1.264 26.753 27.740 0.462 0.000 2.001 85 C HN 0.563 nan 8.230 nan 0.000 0.501 86 L N 0.508 121.767 121.223 0.060 0.000 2.093 86 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 86 L C 2.692 179.516 176.870 -0.077 0.000 1.085 86 L CA 1.552 56.408 54.840 0.027 0.000 0.755 86 L CB -1.026 41.089 42.059 0.093 0.000 0.904 86 L HN 0.345 nan 8.230 nan 0.000 0.435 87 T N -0.143 114.280 114.554 -0.218 0.000 2.674 87 T HA -0.181 4.168 4.350 -0.000 0.000 0.265 87 T C 1.960 176.312 174.700 -0.581 0.000 1.039 87 T CA 1.538 63.424 62.100 -0.356 0.000 1.150 87 T CB -0.206 68.313 68.868 -0.581 0.000 0.864 87 T HN 0.450 nan 8.240 nan 0.000 0.427 88 A N 0.940 123.251 122.820 -0.848 0.000 1.898 88 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 88 A C 2.077 179.158 177.584 -0.838 0.000 1.183 88 A CA 1.038 52.272 52.037 -1.338 0.000 0.622 88 A CB -0.549 17.693 19.000 -1.263 0.000 0.824 88 A HN 0.564 nan 8.150 nan 0.000 0.444 89 H N -0.958 117.959 119.070 -0.255 0.000 2.520 89 H HA 0.050 4.606 4.556 -0.001 0.000 0.279 89 H C 2.397 177.657 175.328 -0.114 0.000 0.990 89 H CA 0.732 56.705 56.048 -0.125 0.000 1.288 89 H CB -0.428 29.273 29.762 -0.101 0.000 1.446 89 H HN 0.498 nan 8.280 nan 0.000 0.538 90 G N 1.282 110.057 108.800 -0.042 0.000 2.491 90 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 90 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 90 G C 1.967 176.846 174.900 -0.035 0.000 1.180 90 G CA 1.432 46.515 45.100 -0.029 0.000 0.774 90 G HN 0.465 nan 8.290 nan 0.000 0.562 91 A N 0.997 123.762 122.820 -0.092 0.000 1.933 91 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 91 A C 2.810 180.390 177.584 -0.006 0.000 1.175 91 A CA 2.325 54.341 52.037 -0.036 0.000 0.628 91 A CB -0.725 18.262 19.000 -0.022 0.000 0.814 91 A HN 0.860 nan 8.150 nan 0.000 0.444 92 A N -0.712 122.091 122.820 -0.028 0.000 1.898 92 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 92 A C 2.226 179.832 177.584 0.036 0.000 1.181 92 A CA 1.651 53.705 52.037 0.029 0.000 0.620 92 A CB -0.838 18.204 19.000 0.070 0.000 0.819 92 A HN 0.352 nan 8.150 nan 0.000 0.442 93 V N 0.193 120.123 119.914 0.027 0.000 2.295 93 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 93 V C 2.661 178.770 176.094 0.024 0.000 1.049 93 V CA 2.208 64.522 62.300 0.023 0.000 1.024 93 V CB -0.768 31.064 31.823 0.015 0.000 0.648 93 V HN 0.529 nan 8.190 nan 0.000 0.447 94 R N -0.409 120.105 120.500 0.024 0.000 2.096 94 R HA -0.241 4.099 4.340 -0.000 0.000 0.235 94 R C 2.347 178.664 176.300 0.028 0.000 1.127 94 R CA 1.901 58.017 56.100 0.027 0.000 0.968 94 R CB -0.315 30.003 30.300 0.029 0.000 0.861 94 R HN 0.540 nan 8.270 nan 0.000 0.440 95 Q N 1.053 120.872 119.800 0.031 0.000 1.990 95 Q HA -0.082 4.257 4.340 -0.000 0.000 0.200 95 Q C 2.057 178.075 176.000 0.030 0.000 0.980 95 Q CA 1.369 57.192 55.803 0.033 0.000 0.832 95 Q CB -0.115 28.648 28.738 0.041 0.000 0.897 95 Q HN 0.276 nan 8.270 nan 0.000 0.427 96 L N 0.260 121.502 121.223 0.032 0.000 2.046 96 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 96 L C 2.533 179.418 176.870 0.024 0.000 1.077 96 L CA 1.442 56.299 54.840 0.029 0.000 0.747 96 L CB -0.548 41.529 42.059 0.031 0.000 0.896 96 L HN 0.366 nan 8.230 nan 0.000 0.432 97 S N -0.789 114.925 115.700 0.023 0.000 2.461 97 S HA 0.053 4.522 4.470 -0.000 0.000 0.228 97 S C 1.678 176.290 174.600 0.020 0.000 1.005 97 S CA 0.445 58.657 58.200 0.021 0.000 0.942 97 S CB 0.037 63.250 63.200 0.022 0.000 0.776 97 S HN 0.524 nan 8.310 nan 0.000 0.514 98 G N 1.327 110.139 108.800 0.021 0.000 2.168 98 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.257 98 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.257 98 G C -0.273 174.639 174.900 0.020 0.000 0.997 98 G CA 0.382 45.494 45.100 0.020 0.000 0.708 98 G HN 0.737 nan 8.290 nan 0.000 0.520 99 D N -0.685 119.728 120.400 0.022 0.000 2.389 99 D HA 0.521 5.161 4.640 -0.000 0.000 0.256 99 D C -0.893 175.422 176.300 0.025 0.000 1.239 99 D CA -2.127 51.887 54.000 0.022 0.000 0.925 99 D CB 1.423 42.236 40.800 0.022 0.000 1.145 99 D HN 0.045 nan 8.370 nan 0.000 0.542 100 P HA -0.101 nan 4.420 nan 0.000 0.215 100 P C 1.200 178.518 177.300 0.029 0.000 1.153 100 P CA 1.493 64.610 63.100 0.028 0.000 0.853 100 P CB 0.283 31.999 31.700 0.027 0.000 0.788 101 A N -0.396 122.440 122.820 0.027 0.000 1.883 101 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 101 A C 2.170 179.773 177.584 0.032 0.000 1.186 101 A CA 1.781 53.834 52.037 0.027 0.000 0.624 101 A CB -1.748 17.266 19.000 0.024 0.000 0.822 101 A HN 0.185 nan 8.150 nan 0.000 0.444 102 L N 0.228 121.470 121.223 0.032 0.000 2.043 102 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 102 L C 2.393 179.287 176.870 0.039 0.000 1.075 102 L CA 2.521 57.383 54.840 0.037 0.000 0.752 102 L CB -1.090 40.989 42.059 0.033 0.000 0.891 102 L HN 0.318 nan 8.230 nan 0.000 0.432 103 G N -0.754 108.067 108.800 0.034 0.000 2.476 103 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 103 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 103 G C 0.890 175.814 174.900 0.039 0.000 1.164 103 G CA 0.542 45.661 45.100 0.033 0.000 0.768 103 G HN 0.448 nan 8.290 nan 0.000 0.560 110 F N 2.849 122.799 119.950 0.000 0.000 2.307 110 F HA 0.101 4.628 4.527 0.000 0.000 0.301 110 F C 1.616 177.421 175.800 0.008 0.000 1.076 110 F CA 0.771 58.773 58.000 0.003 0.000 1.383 110 F CB -0.105 38.894 39.000 -0.001 0.000 1.055 110 F HN 0.294 nan 8.300 nan 0.000 0.526 111 R N 0.865 120.929 120.500 -0.726 0.000 2.193 111 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 111 R C 2.325 178.541 176.300 -0.141 0.000 1.110 111 R CA 0.851 56.696 56.100 -0.424 0.000 0.988 111 R CB -0.575 29.429 30.300 -0.494 0.000 0.871 111 R HN 0.472 nan 8.270 nan 0.000 0.458 112 A N 1.063 123.820 122.820 -0.104 0.000 2.167 112 A HA 0.211 4.531 4.320 -0.000 0.000 0.214 112 A C 1.030 178.618 177.584 0.008 0.000 1.151 112 A CA 0.570 52.585 52.037 -0.037 0.000 0.735 112 A CB 0.016 18.998 19.000 -0.030 0.000 0.802 112 A HN 0.298 nan 8.150 nan 0.000 0.467 113 A N 0.037 122.882 122.820 0.042 0.000 2.316 113 A HA 0.462 4.782 4.320 -0.000 0.000 0.284 113 A C -0.365 177.257 177.584 0.063 0.000 1.115 113 A CA -0.297 51.778 52.037 0.063 0.000 0.812 113 A CB 0.203 19.259 19.000 0.093 0.000 1.064 113 A HN 0.176 nan 8.150 nan 0.000 0.489 114 D N 2.058 122.487 120.400 0.049 0.000 2.551 114 D HA 0.347 4.987 4.640 -0.000 0.000 0.223 114 D C -0.376 175.954 176.300 0.050 0.000 1.144 114 D CA 0.272 54.298 54.000 0.043 0.000 1.025 114 D CB -0.627 40.191 40.800 0.030 0.000 1.085 114 D HN 0.387 nan 8.370 nan 0.000 0.506 115 L N 1.607 122.871 121.223 0.069 0.000 2.357 115 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 115 L C 1.143 178.045 176.870 0.054 0.000 1.080 115 L CA -1.003 53.879 54.840 0.069 0.000 0.803 115 L CB 1.397 43.517 42.059 0.101 0.000 1.174 115 L HN 0.278 nan 8.230 nan 0.000 0.443 116 S N 1.434 117.158 115.700 0.040 0.000 2.580 116 S HA 0.119 4.589 4.470 -0.000 0.000 0.266 116 S C -1.882 172.739 174.600 0.036 0.000 1.354 116 S CA -0.902 57.314 58.200 0.026 0.000 1.008 116 S CB 0.548 63.752 63.200 0.008 0.000 0.898 116 S HN 0.433 nan 8.310 nan 0.000 0.555 117 P HA -0.153 nan 4.420 nan 0.000 0.216 117 P C 1.755 179.075 177.300 0.033 0.000 1.153 117 P CA 1.282 64.399 63.100 0.028 0.000 0.858 117 P CB -0.035 31.668 31.700 0.005 0.000 0.789 118 R N 0.109 120.604 120.500 -0.009 0.000 2.080 118 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 118 R C 2.199 178.583 176.300 0.139 0.000 1.137 118 R CA 1.939 58.023 56.100 -0.027 0.000 0.943 118 R CB -0.565 29.647 30.300 -0.145 0.000 0.846 118 R HN 0.227 nan 8.270 nan 0.000 0.431 119 Q N -0.766 119.091 119.800 0.096 0.000 2.079 119 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 119 Q C 2.077 178.114 176.000 0.062 0.000 0.974 119 Q CA 2.098 57.955 55.803 0.090 0.000 0.840 119 Q CB 0.004 28.774 28.738 0.054 0.000 0.898 119 Q HN 0.396 nan 8.270 nan 0.000 0.430 120 T N 1.386 115.992 114.554 0.087 0.000 2.684 120 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 120 T C 1.013 175.776 174.700 0.106 0.000 1.036 120 T CA 0.908 63.076 62.100 0.113 0.000 1.148 120 T CB -0.390 68.560 68.868 0.136 0.000 0.863 120 T HN 0.415 nan 8.240 nan 0.000 0.436 124 E N 0.635 120.813 120.200 -0.038 0.000 2.106 124 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 124 E C 1.749 178.405 176.600 0.093 0.000 0.984 124 E CA 1.617 58.075 56.400 0.096 0.000 0.806 124 E CB -0.023 29.770 29.700 0.156 0.000 0.750 124 E HN 0.376 nan 8.360 nan 0.000 0.458 125 F N 1.809 121.732 119.950 -0.044 0.000 2.102 125 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 125 F C 2.334 178.092 175.800 -0.070 0.000 1.105 125 F CA 1.571 59.538 58.000 -0.055 0.000 1.239 125 F CB -0.400 38.551 39.000 -0.081 0.000 0.991 125 F HN -0.018 nan 8.300 nan 0.000 0.474 126 A N -0.149 122.653 122.820 -0.029 0.000 1.917 126 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 126 A C 2.334 179.831 177.584 -0.146 0.000 1.182 126 A CA 2.161 54.125 52.037 -0.121 0.000 0.633 126 A CB -1.465 17.480 19.000 -0.091 0.000 0.819 126 A HN 0.297 nan 8.150 nan 0.000 0.448 127 V N 0.036 119.894 119.914 -0.094 0.000 2.287 127 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 127 V C 2.564 178.609 176.094 -0.082 0.000 1.053 127 V CA 2.523 64.802 62.300 -0.035 0.000 1.027 127 V CB -0.641 31.228 31.823 0.077 0.000 0.646 127 V HN 0.696 nan 8.190 nan 0.000 0.447 128 K N -0.483 119.838 120.400 -0.131 0.000 2.057 128 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 128 K C 2.113 178.564 176.600 -0.248 0.000 1.049 128 K CA 1.505 57.691 56.287 -0.170 0.000 0.931 128 K CB -0.248 32.146 32.500 -0.176 0.000 0.714 128 K HN 0.306 nan 8.250 nan 0.000 0.440 129 L N 0.973 121.954 121.223 -0.404 0.000 2.191 129 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 129 L C 1.845 178.602 176.870 -0.188 0.000 1.103 129 L CA 1.786 56.409 54.840 -0.362 0.000 0.769 129 L CB -0.430 41.340 42.059 -0.482 0.000 0.908 129 L HN 0.191 nan 8.230 nan 0.000 0.438 130 T N -1.190 113.278 114.554 -0.143 0.000 2.894 130 T HA -0.066 4.283 4.350 -0.000 0.000 0.258 130 T C 1.623 176.288 174.700 -0.058 0.000 1.043 130 T CA 1.422 63.475 62.100 -0.077 0.000 1.141 130 T CB 0.004 68.841 68.868 -0.051 0.000 0.873 130 T HN 0.430 nan 8.240 nan 0.000 0.449 131 E N 1.137 121.300 120.200 -0.060 0.000 2.190 131 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 131 E C 0.581 177.156 176.600 -0.042 0.000 0.978 131 E CA 0.552 56.929 56.400 -0.039 0.000 0.839 131 E CB 0.291 29.975 29.700 -0.026 0.000 0.787 131 E HN 0.650 nan 8.360 nan 0.000 0.473 132 E N 0.062 120.225 120.200 -0.062 0.000 3.428 132 E HA 0.118 4.468 4.350 -0.000 0.000 0.286 132 E C -2.457 174.099 176.600 -0.074 0.000 1.204 132 E CA -1.146 55.222 56.400 -0.054 0.000 1.015 132 E CB 0.880 30.556 29.700 -0.039 0.000 1.370 132 E HN -0.054 nan 8.360 nan 0.000 0.391 133 P HA -0.176 nan 4.420 nan 0.000 0.222 133 P C 1.319 178.583 177.300 -0.060 0.000 1.147 133 P CA 1.246 64.293 63.100 -0.089 0.000 0.790 133 P CB 0.295 31.947 31.700 -0.079 0.000 0.780 134 A N 0.747 123.542 122.820 -0.042 0.000 2.019 134 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 134 A C 2.017 179.588 177.584 -0.022 0.000 1.164 134 A CA 1.355 53.376 52.037 -0.026 0.000 0.644 134 A CB -0.844 18.145 19.000 -0.018 0.000 0.805 134 A HN 0.216 nan 8.150 nan 0.000 0.449 135 K N -0.382 120.001 120.400 -0.029 0.000 2.372 135 K HA 0.250 4.570 4.320 -0.000 0.000 0.200 135 K C -0.387 176.204 176.600 -0.015 0.000 1.022 135 K CA -0.305 55.971 56.287 -0.019 0.000 1.125 135 K CB 0.336 32.824 32.500 -0.019 0.000 0.855 135 K HN 0.323 nan 8.250 nan 0.000 0.524 136 I N 2.985 123.540 120.570 -0.025 0.000 2.556 136 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 136 I C 0.550 176.688 176.117 0.035 0.000 1.114 136 I CA 0.123 61.421 61.300 -0.003 0.000 1.418 136 I CB 0.464 38.449 38.000 -0.024 0.000 1.394 136 I HN -0.167 nan 8.210 nan 0.000 0.552 137 V N 3.255 123.207 119.914 0.063 0.000 3.160 137 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 137 V C 0.863 177.004 176.094 0.078 0.000 1.181 137 V CA -0.786 61.550 62.300 0.059 0.000 1.047 137 V CB 1.797 33.645 31.823 0.042 0.000 1.068 137 V HN 0.645 nan 8.190 nan 0.000 0.441 138 E N 1.773 122.009 120.200 0.059 0.000 2.118 138 E HA -0.141 4.208 4.350 -0.000 0.000 0.195 138 E C 1.881 178.514 176.600 0.055 0.000 0.992 138 E CA 2.465 58.897 56.400 0.054 0.000 0.804 138 E CB -0.570 29.154 29.700 0.039 0.000 0.741 138 E HN 1.033 nan 8.360 nan 0.000 0.458 139 A N 0.709 123.562 122.820 0.055 0.000 2.024 139 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 139 A C 1.808 179.440 177.584 0.081 0.000 1.164 139 A CA 1.860 53.931 52.037 0.057 0.000 0.643 139 A CB -0.568 18.462 19.000 0.051 0.000 0.806 139 A HN 0.298 nan 8.150 nan 0.000 0.451 140 D N -0.473 119.999 120.400 0.120 0.000 2.117 140 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 140 D C 2.200 178.577 176.300 0.129 0.000 0.982 140 D CA 1.104 55.228 54.000 0.205 0.000 0.828 140 D CB -0.302 40.702 40.800 0.339 0.000 0.967 140 D HN 0.473 nan 8.370 nan 0.000 0.464 141 R N 0.804 121.342 120.500 0.063 0.000 2.092 141 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 141 R C 2.369 178.649 176.300 -0.033 0.000 1.119 141 R CA 0.962 57.021 56.100 -0.068 0.000 0.970 141 R CB -0.237 30.047 30.300 -0.028 0.000 0.864 141 R HN 0.063 nan 8.270 nan 0.000 0.440 142 A N 1.545 124.373 122.820 0.012 0.000 1.917 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 142 A C 2.388 179.987 177.584 0.024 0.000 1.182 142 A CA 1.921 53.969 52.037 0.019 0.000 0.633 142 A CB -0.677 18.340 19.000 0.027 0.000 0.819 142 A HN 0.407 nan 8.150 nan 0.000 0.448 143 A N -0.526 122.316 122.820 0.037 0.000 1.930 143 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 143 A C 2.168 179.787 177.584 0.059 0.000 1.175 143 A CA 1.410 53.478 52.037 0.051 0.000 0.627 143 A CB -0.545 18.500 19.000 0.076 0.000 0.815 143 A HN 0.480 nan 8.150 nan 0.000 0.443 144 L N -1.007 120.232 121.223 0.027 0.000 2.046 144 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 144 L C 2.874 179.842 176.870 0.163 0.000 1.077 144 L CA 1.409 56.311 54.840 0.103 0.000 0.747 144 L CB -0.480 41.498 42.059 -0.135 0.000 0.896 144 L HN 0.364 nan 8.230 nan 0.000 0.432 145 R N 0.274 120.812 120.500 0.065 0.000 2.091 145 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 145 R C 2.252 178.562 176.300 0.016 0.000 1.136 145 R CA 1.287 57.415 56.100 0.046 0.000 0.959 145 R CB -0.293 30.020 30.300 0.022 0.000 0.856 145 R HN 0.374 nan 8.270 nan 0.000 0.437 146 K N 0.278 120.688 120.400 0.017 0.000 2.211 146 K HA -0.090 4.229 4.320 -0.000 0.000 0.204 146 K C 1.824 178.409 176.600 -0.025 0.000 1.047 146 K CA 1.303 57.590 56.287 -0.000 0.000 0.935 146 K CB -0.034 32.474 32.500 0.013 0.000 0.728 146 K HN 0.155 nan 8.250 nan 0.000 0.452 147 A N 0.218 123.024 122.820 -0.022 0.000 2.238 147 A HA 0.200 4.520 4.320 -0.000 0.000 0.208 147 A C 1.377 178.773 177.584 -0.312 0.000 1.177 147 A CA 0.857 52.829 52.037 -0.108 0.000 0.804 147 A CB -0.102 18.891 19.000 -0.011 0.000 0.823 147 A HN 0.415 nan 8.150 nan 0.000 0.482 148 G N -2.210 106.447 108.800 -0.238 0.000 2.184 148 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 148 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 148 G C -0.104 174.639 174.900 -0.262 0.000 0.995 148 G CA -0.173 44.769 45.100 -0.264 0.000 0.651 148 G HN 0.247 nan 8.290 nan 0.000 0.511 149 F N 2.788 122.711 119.950 -0.045 0.000 2.412 149 F HA 0.575 5.101 4.527 -0.001 0.000 0.348 149 F C 1.407 177.180 175.800 -0.045 0.000 1.102 149 F CA -0.077 57.892 58.000 -0.051 0.000 1.196 149 F CB 1.318 40.270 39.000 -0.079 0.000 1.144 149 F HN 0.261 nan 8.300 nan 0.000 0.541 150 S N 0.853 116.658 115.700 0.175 0.000 2.645 150 S HA 0.153 4.623 4.470 -0.000 0.000 0.266 150 S C 0.664 175.310 174.600 0.078 0.000 1.258 150 S CA -0.739 57.514 58.200 0.087 0.000 0.990 150 S CB 0.906 64.142 63.200 0.059 0.000 0.967 150 S HN 0.573 nan 8.310 nan 0.000 0.556 151 D N 0.454 120.883 120.400 0.048 0.000 2.178 151 D HA -0.068 4.571 4.640 -0.000 0.000 0.201 151 D C 1.942 178.290 176.300 0.079 0.000 0.980 151 D CA 0.991 55.021 54.000 0.050 0.000 0.842 151 D CB -0.251 40.572 40.800 0.040 0.000 0.948 151 D HN 0.520 nan 8.370 nan 0.000 0.472 152 R N 1.101 121.633 120.500 0.054 0.000 2.092 152 R HA -0.085 4.254 4.340 -0.000 0.000 0.231 152 R C 1.109 177.473 176.300 0.107 0.000 1.119 152 R CA 1.277 57.410 56.100 0.054 0.000 0.970 152 R CB -0.556 29.735 30.300 -0.016 0.000 0.864 152 R HN 0.060 nan 8.270 nan 0.000 0.440 153 D N 0.081 120.532 120.400 0.085 0.000 2.117 153 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 153 D C 1.957 178.212 176.300 -0.076 0.000 0.987 153 D CA 1.438 55.470 54.000 0.054 0.000 0.829 153 D CB -0.146 40.771 40.800 0.195 0.000 0.961 153 D HN 0.306 nan 8.370 nan 0.000 0.460 154 I N 0.354 120.879 120.570 -0.074 0.000 2.226 154 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 154 I C 2.513 178.581 176.117 -0.082 0.000 1.100 154 I CA 0.695 61.874 61.300 -0.202 0.000 1.374 154 I CB -0.195 37.702 38.000 -0.172 0.000 1.057 154 I HN 0.184 nan 8.210 nan 0.000 0.413 155 W N 2.758 123.995 121.300 -0.106 0.000 2.304 155 W HA -0.279 4.381 4.660 -0.000 0.000 0.315 155 W C 1.952 178.434 176.519 -0.061 0.000 1.233 155 W CA 2.049 59.358 57.345 -0.059 0.000 1.261 155 W CB -0.469 28.966 29.460 -0.043 0.000 1.150 155 W HN 0.243 nan 8.180 nan 0.000 0.494 156 D N 0.231 120.752 120.400 0.201 0.000 2.149 156 D HA -0.130 4.509 4.640 -0.000 0.000 0.201 156 D C 2.213 178.481 176.300 -0.052 0.000 0.972 156 D CA 1.652 55.714 54.000 0.103 0.000 0.835 156 D CB -0.578 40.276 40.800 0.089 0.000 0.966 156 D HN 0.258 nan 8.370 nan 0.000 0.476 157 I N 1.295 121.792 120.570 -0.121 0.000 2.179 157 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 157 I C 2.501 178.593 176.117 -0.042 0.000 1.088 157 I CA 1.160 62.377 61.300 -0.138 0.000 1.357 157 I CB -0.214 37.613 38.000 -0.288 0.000 1.051 157 I HN -0.085 nan 8.210 nan 0.000 0.409 158 A N -0.160 122.632 122.820 -0.047 0.000 1.902 158 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 158 A C 2.487 179.994 177.584 -0.129 0.000 1.181 158 A CA 2.140 54.174 52.037 -0.005 0.000 0.623 158 A CB -0.760 18.218 19.000 -0.036 0.000 0.818 158 A HN 0.367 nan 8.150 nan 0.000 0.443 159 S N -0.478 115.072 115.700 -0.250 0.000 2.368 159 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 159 S C 2.062 176.641 174.600 -0.035 0.000 1.030 159 S CA 1.816 59.891 58.200 -0.208 0.000 0.999 159 S CB -0.457 62.599 63.200 -0.240 0.000 0.844 159 S HN 0.724 nan 8.310 nan 0.000 0.459 160 T N 2.233 116.781 114.554 -0.010 0.000 2.737 160 T HA 0.015 4.364 4.350 -0.000 0.000 0.265 160 T C 2.167 176.999 174.700 0.219 0.000 1.038 160 T CA 1.192 63.349 62.100 0.094 0.000 1.144 160 T CB -0.501 68.385 68.868 0.030 0.000 0.866 160 T HN 0.442 nan 8.240 nan 0.000 0.434 161 A N 1.555 124.435 122.820 0.100 0.000 1.902 161 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 161 A C 2.657 180.301 177.584 0.101 0.000 1.181 161 A CA 1.820 53.911 52.037 0.090 0.000 0.623 161 A CB -1.173 17.831 19.000 0.006 0.000 0.818 161 A HN 0.495 nan 8.150 nan 0.000 0.443 162 A N -0.993 121.856 122.820 0.048 0.000 1.883 162 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 162 A C 2.078 179.693 177.584 0.051 0.000 1.186 162 A CA 1.755 53.802 52.037 0.017 0.000 0.624 162 A CB -0.844 18.133 19.000 -0.038 0.000 0.822 162 A HN 0.718 nan 8.150 nan 0.000 0.444 163 F N -0.625 119.280 119.950 -0.074 0.000 2.161 163 F HA -0.156 4.370 4.527 -0.000 0.000 0.300 163 F C 1.806 177.438 175.800 -0.280 0.000 1.089 163 F CA 1.675 59.568 58.000 -0.177 0.000 1.282 163 F CB -0.278 38.574 39.000 -0.247 0.000 1.010 163 F HN 0.208 nan 8.300 nan 0.000 0.485 164 F N 0.232 120.233 119.950 0.085 0.000 2.259 164 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 164 F C 1.706 177.475 175.800 -0.051 0.000 1.088 164 F CA 0.564 58.562 58.000 -0.003 0.000 1.358 164 F CB -0.933 38.087 39.000 0.034 0.000 1.040 164 F HN -0.162 nan 8.300 nan 0.000 0.505 168 N N 1.526 120.238 118.700 0.020 0.000 2.205 168 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 168 N C 1.747 177.284 175.510 0.045 0.000 1.015 168 N CA 1.067 54.169 53.050 0.087 0.000 0.862 168 N CB -0.047 38.503 38.487 0.106 0.000 0.986 168 N HN 0.309 nan 8.380 nan 0.000 0.429 169 R N 0.336 120.837 120.500 0.002 0.000 2.100 169 R HA 0.042 4.381 4.340 -0.000 0.000 0.220 169 R C 2.205 178.497 176.300 -0.014 0.000 1.091 169 R CA 0.519 56.619 56.100 -0.001 0.000 0.986 169 R CB -0.167 30.125 30.300 -0.013 0.000 0.888 169 R HN 0.050 nan 8.270 nan 0.000 0.444 170 V N 1.217 121.108 119.914 -0.038 0.000 2.295 170 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 170 V C 2.443 178.504 176.094 -0.055 0.000 1.049 170 V CA 2.105 64.376 62.300 -0.048 0.000 1.024 170 V CB -0.699 31.093 31.823 -0.052 0.000 0.648 170 V HN 0.391 nan 8.190 nan 0.000 0.447 171 A N -0.103 122.688 122.820 -0.048 0.000 1.902 171 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 171 A C 2.426 180.034 177.584 0.040 0.000 1.181 171 A CA 2.081 54.102 52.037 -0.026 0.000 0.623 171 A CB -0.792 18.220 19.000 0.020 0.000 0.818 171 A HN 0.565 nan 8.150 nan 0.000 0.443 172 A N -0.025 122.829 122.820 0.056 0.000 1.877 172 A HA 0.140 4.459 4.320 -0.000 0.000 0.216 172 A C 2.539 180.144 177.584 0.035 0.000 1.186 172 A CA 2.233 54.309 52.037 0.065 0.000 0.620 172 A CB -1.151 17.889 19.000 0.067 0.000 0.822 172 A HN 1.109 nan 8.150 nan 0.000 0.443 173 A N 0.312 123.140 122.820 0.013 0.000 1.940 173 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 173 A C 1.958 179.536 177.584 -0.009 0.000 1.176 173 A CA 1.655 53.692 52.037 -0.001 0.000 0.631 173 A CB -0.691 18.302 19.000 -0.013 0.000 0.814 173 A HN 1.112 nan 8.150 nan 0.000 0.446 174 I N -4.797 115.762 120.570 -0.018 0.000 3.976 174 I HA 0.267 4.437 4.170 -0.000 0.000 0.337 174 I C 0.074 176.189 176.117 -0.002 0.000 1.359 174 I CA -0.040 61.243 61.300 -0.027 0.000 1.098 174 I CB -0.222 37.740 38.000 -0.063 0.000 1.027 174 I HN 0.189 nan 8.210 nan 0.000 0.394 178 P HA 0.142 nan 4.420 nan 0.000 0.274 178 P C -0.557 176.687 177.300 -0.094 0.000 1.237 178 P CA -0.505 62.369 63.100 -0.376 0.000 0.793 178 P CB 0.637 31.828 31.700 -0.848 0.000 0.977 179 N N 0.845 119.525 118.700 -0.033 0.000 2.458 179 N HA -0.033 4.707 4.740 -0.000 0.000 0.258 179 N C 0.966 176.360 175.510 -0.193 0.000 1.219 179 N CA 0.261 53.214 53.050 -0.161 0.000 0.902 179 N CB -0.286 37.947 38.487 -0.424 0.000 1.076 179 N HN 0.470 nan 8.380 nan 0.000 0.455 180 D N 1.364 121.701 120.400 -0.105 0.000 2.221 180 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 180 D C 0.760 177.016 176.300 -0.073 0.000 0.982 180 D CA 1.316 55.309 54.000 -0.011 0.000 0.857 180 D CB 0.247 41.082 40.800 0.057 0.000 0.934 180 D HN 0.557 nan 8.370 nan 0.000 0.475 181 E N -1.229 118.859 120.200 -0.186 0.000 2.208 181 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 181 E C 1.503 178.002 176.600 -0.169 0.000 0.988 181 E CA 0.475 56.767 56.400 -0.179 0.000 0.828 181 E CB -0.243 29.308 29.700 -0.249 0.000 0.763 181 E HN 0.459 nan 8.360 nan 0.000 0.478 182 Y N 0.395 120.558 120.300 -0.229 0.000 2.207 182 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 182 Y C 2.237 178.034 175.900 -0.172 0.000 1.156 182 Y CA 1.402 59.351 58.100 -0.251 0.000 1.182 182 Y CB -0.453 37.766 38.460 -0.401 0.000 0.979 182 Y HN 0.265 nan 8.280 nan 0.000 0.521 183 H N -0.728 118.407 119.070 0.107 0.000 2.319 183 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 183 H C 1.415 176.772 175.328 0.049 0.000 1.092 183 H CA 0.963 57.051 56.048 0.067 0.000 1.302 183 H CB -0.674 29.126 29.762 0.062 0.000 1.373 183 H HN 0.288 nan 8.280 nan 0.000 0.497 187 R N 0.000 120.520 120.500 0.033 0.000 2.786 187 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 187 R CA 0.000 56.119 56.100 0.032 0.000 0.921 187 R CB 0.000 30.321 30.300 0.036 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535