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 3feu_1_A DATA FIRST_RESID 0 DATA SEQUENCE ADPKEGVQYE VLSTSLENDG XAPVTEVFAL SCGHCRNXEN FLPVISQEAG DATA SEQUENCE TDIGKXHITF NQSAHIASXF YYAAEXQVDG APDHAFXEDL FAATQXGEGT DATA SEQUENCE TLTEQQEAYS KAFTSRGLVS PYDFNEEQRD TLIKKVDNAK XLSEKSGISS DATA SEQUENCE VPTFVVNGKY NVLIGGHDDP KQIADTIRYL LEK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.514 177.584 -0.117 0.000 1.274 0 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 0 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 1 D N 2.700 123.014 120.400 -0.142 0.000 2.458 1 D HA 0.392 5.032 4.640 -0.001 0.000 0.243 1 D C -2.456 173.641 176.300 -0.338 0.000 1.146 1 D CA -0.425 53.393 54.000 -0.303 0.000 0.877 1 D CB 0.666 41.335 40.800 -0.218 0.000 1.176 1 D HN 0.162 nan 8.370 nan 0.000 0.461 2 P HA 0.084 nan 4.420 nan 0.000 0.266 2 P C -0.613 176.624 177.300 -0.105 0.000 1.195 2 P CA 0.061 63.016 63.100 -0.241 0.000 0.768 2 P CB 0.560 32.162 31.700 -0.164 0.000 0.838 3 K N 1.322 121.669 120.400 -0.087 0.000 2.270 3 K HA 0.238 4.557 4.320 -0.001 0.000 0.255 3 K C -0.230 176.092 176.600 -0.463 0.000 0.936 3 K CA -0.712 55.477 56.287 -0.162 0.000 0.809 3 K CB 1.367 33.787 32.500 -0.133 0.000 1.131 3 K HN 0.360 nan 8.250 nan 0.000 0.427 4 E N 1.044 120.871 120.200 -0.622 0.000 2.465 4 E HA 0.038 4.387 4.350 -0.001 0.000 0.260 4 E C 0.596 176.964 176.600 -0.388 0.000 0.980 4 E CA 1.319 57.236 56.400 -0.806 0.000 0.927 4 E CB 0.201 29.682 29.700 -0.364 0.000 0.934 4 E HN 0.761 nan 8.360 nan 0.000 0.459 5 G N 2.313 110.920 108.800 -0.322 0.000 2.225 5 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 5 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 5 G C 0.637 175.459 174.900 -0.130 0.000 0.988 5 G CA 0.338 45.344 45.100 -0.157 0.000 0.625 5 G HN 0.470 nan 8.290 nan 0.000 0.527 6 V N -0.883 118.926 119.914 -0.175 0.000 3.001 6 V HA 0.207 4.326 4.120 -0.001 0.000 0.228 6 V C 2.170 178.189 176.094 -0.124 0.000 1.204 6 V CA 1.913 64.133 62.300 -0.133 0.000 1.247 6 V CB -0.105 31.634 31.823 -0.141 0.000 1.093 6 V HN 0.207 nan 8.190 nan 0.000 0.504 7 Q N -0.419 119.302 119.800 -0.132 0.000 2.398 7 Q HA 0.215 4.554 4.340 -0.001 0.000 0.204 7 Q C -0.138 176.052 176.000 0.316 0.000 0.932 7 Q CA 0.531 56.329 55.803 -0.009 0.000 0.916 7 Q CB 0.475 29.217 28.738 0.006 0.000 1.024 7 Q HN 0.848 nan 8.270 nan 0.000 0.504 8 Y N -2.580 117.782 120.300 0.104 0.000 2.702 8 Y HA 0.511 5.060 4.550 -0.001 0.000 0.336 8 Y C -1.652 174.325 175.900 0.129 0.000 1.203 8 Y CA -1.685 56.498 58.100 0.139 0.000 1.072 8 Y CB 0.648 39.187 38.460 0.131 0.000 1.327 8 Y HN -0.044 nan 8.280 nan 0.000 0.456 9 E N 0.799 121.199 120.200 0.332 0.000 2.369 9 E HA 0.691 5.040 4.350 -0.001 0.000 0.270 9 E C -1.816 175.046 176.600 0.435 0.000 0.909 9 E CA -1.374 55.168 56.400 0.237 0.000 0.775 9 E CB 2.893 32.672 29.700 0.131 0.000 1.270 9 E HN 0.512 nan 8.360 nan 0.000 0.445 10 V N 2.857 122.978 119.914 0.344 0.000 2.408 10 V HA 0.127 4.246 4.120 -0.001 0.000 0.267 10 V C 0.483 176.654 176.094 0.129 0.000 1.047 10 V CA -0.536 61.925 62.300 0.269 0.000 0.937 10 V CB 0.416 32.373 31.823 0.223 0.000 0.999 10 V HN 0.575 nan 8.190 nan 0.000 0.472 11 L N 4.564 125.832 121.223 0.075 0.000 2.559 11 L HA -0.002 4.337 4.340 -0.001 0.000 0.282 11 L C 1.840 178.726 176.870 0.027 0.000 1.232 11 L CA 0.296 55.165 54.840 0.048 0.000 0.885 11 L CB 0.793 42.868 42.059 0.025 0.000 1.131 11 L HN 0.925 nan 8.230 nan 0.000 0.498 12 S N 0.261 115.981 115.700 0.033 0.000 2.383 12 S HA -0.080 4.389 4.470 -0.001 0.000 0.227 12 S C 0.827 175.435 174.600 0.012 0.000 1.026 12 S CA 0.664 58.879 58.200 0.024 0.000 0.981 12 S CB -0.222 62.993 63.200 0.026 0.000 0.818 12 S HN 0.706 nan 8.310 nan 0.000 0.472 13 T N 2.708 117.268 114.554 0.010 0.000 2.770 13 T HA 0.492 4.841 4.350 -0.001 0.000 0.297 13 T C -0.337 174.359 174.700 -0.007 0.000 0.997 13 T CA -0.380 61.721 62.100 0.002 0.000 0.949 13 T CB 1.399 70.271 68.868 0.007 0.000 0.941 13 T HN 0.299 nan 8.240 nan 0.000 0.457 14 S N 2.445 118.132 115.700 -0.022 0.000 2.562 14 S HA 0.179 4.649 4.470 -0.001 0.000 0.281 14 S C 0.647 175.232 174.600 -0.026 0.000 1.333 14 S CA -0.559 57.617 58.200 -0.041 0.000 1.052 14 S CB 0.073 63.238 63.200 -0.059 0.000 0.884 14 S HN 0.492 nan 8.310 nan 0.000 0.506 15 L N 4.649 125.856 121.223 -0.025 0.000 2.872 15 L HA 0.278 4.618 4.340 -0.001 0.000 0.245 15 L C 1.935 178.796 176.870 -0.015 0.000 1.211 15 L CA 0.215 55.048 54.840 -0.012 0.000 1.013 15 L CB -0.229 41.832 42.059 0.003 0.000 1.326 15 L HN 0.874 nan 8.230 nan 0.000 0.525 16 E N -1.121 119.060 120.200 -0.031 0.000 2.265 16 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 16 E C 0.476 177.068 176.600 -0.013 0.000 0.996 16 E CA 1.038 57.420 56.400 -0.030 0.000 0.832 16 E CB -0.044 29.626 29.700 -0.050 0.000 0.756 16 E HN 0.418 nan 8.360 nan 0.000 0.491 17 N N 0.732 119.425 118.700 -0.011 0.000 2.214 17 N HA 0.038 4.778 4.740 -0.001 0.000 0.214 17 N C -0.194 175.315 175.510 -0.002 0.000 1.132 17 N CA 0.105 53.151 53.050 -0.006 0.000 0.856 17 N CB 0.782 39.264 38.487 -0.008 0.000 1.020 17 N HN 0.170 nan 8.380 nan 0.000 0.509 18 D N 0.420 120.820 120.400 0.001 0.000 2.368 18 D HA 0.188 4.827 4.640 -0.001 0.000 0.218 18 D C 1.210 177.517 176.300 0.010 0.000 1.112 18 D CA 0.182 54.184 54.000 0.004 0.000 0.834 18 D CB 0.884 41.686 40.800 0.003 0.000 0.953 18 D HN 0.250 nan 8.370 nan 0.000 0.505 22 P HA -0.054 nan 4.420 nan 0.000 0.217 22 P C 0.220 177.561 177.300 0.069 0.000 1.148 22 P CA 1.399 64.531 63.100 0.053 0.000 0.828 22 P CB 0.147 31.870 31.700 0.039 0.000 0.783 23 V N -0.654 119.307 119.914 0.077 0.000 2.409 23 V HA 0.272 4.391 4.120 -0.001 0.000 0.290 23 V C -0.187 175.991 176.094 0.140 0.000 1.017 23 V CA -0.338 62.025 62.300 0.106 0.000 0.841 23 V CB 1.743 33.610 31.823 0.073 0.000 1.003 23 V HN -0.167 nan 8.190 nan 0.000 0.426 24 T N 4.147 118.802 114.554 0.169 0.000 2.786 24 T HA 0.311 4.660 4.350 -0.001 0.000 0.283 24 T C -0.307 174.495 174.700 0.171 0.000 0.992 24 T CA -0.374 61.821 62.100 0.158 0.000 0.954 24 T CB 1.536 70.478 68.868 0.122 0.000 0.934 24 T HN 0.748 nan 8.240 nan 0.000 0.440 25 E N 3.417 123.693 120.200 0.127 0.000 2.180 25 E HA 0.288 4.637 4.350 -0.001 0.000 0.283 25 E C -0.778 175.810 176.600 -0.021 0.000 1.061 25 E CA -0.400 55.936 56.400 -0.107 0.000 0.861 25 E CB 0.614 30.229 29.700 -0.140 0.000 1.056 25 E HN 0.301 nan 8.360 nan 0.000 0.407 26 V N 7.282 127.144 119.914 -0.087 0.000 2.383 26 V HA 0.387 4.506 4.120 -0.001 0.000 0.275 26 V C -0.123 175.962 176.094 -0.014 0.000 1.036 26 V CA -0.224 62.066 62.300 -0.016 0.000 0.889 26 V CB -0.105 31.689 31.823 -0.049 0.000 0.985 26 V HN 0.564 nan 8.190 nan 0.000 0.459 27 F N 2.743 122.514 119.950 -0.298 0.000 2.754 27 F HA 0.994 5.520 4.527 -0.001 0.000 0.320 27 F C -0.502 175.005 175.800 -0.488 0.000 1.156 27 F CA -1.217 56.601 58.000 -0.303 0.000 0.950 27 F CB 1.791 40.646 39.000 -0.242 0.000 1.388 27 F HN 0.552 nan 8.300 nan 0.000 0.485 28 A N 1.350 123.845 122.820 -0.541 0.000 2.422 28 A HA 0.604 4.923 4.320 -0.001 0.000 0.302 28 A C -0.232 177.293 177.584 -0.099 0.000 1.041 28 A CA -0.823 50.740 52.037 -0.790 0.000 0.708 28 A CB 1.353 20.151 19.000 -0.337 0.000 1.257 28 A HN 1.004 nan 8.150 nan 0.000 0.414 29 L N 1.657 122.878 121.223 -0.003 0.000 2.353 29 L HA -0.129 4.210 4.340 -0.001 0.000 0.220 29 L C 2.428 179.514 176.870 0.361 0.000 1.133 29 L CA 1.695 56.681 54.840 0.244 0.000 0.798 29 L CB -0.094 42.090 42.059 0.207 0.000 0.922 29 L HN 0.903 nan 8.230 nan 0.000 0.445 30 S N -2.102 113.752 115.700 0.257 0.000 2.528 30 S HA -0.057 4.412 4.470 -0.001 0.000 0.219 30 S C 0.818 175.540 174.600 0.203 0.000 0.985 30 S CA -0.488 57.845 58.200 0.221 0.000 0.914 30 S CB -0.452 62.858 63.200 0.183 0.000 0.776 30 S HN 0.393 nan 8.310 nan 0.000 0.526 31 C N 2.802 122.237 119.300 0.225 0.000 2.303 31 C HA 0.738 5.197 4.460 -0.001 0.000 0.341 31 C C 2.027 177.084 174.990 0.111 0.000 1.244 31 C CA -0.370 58.749 59.018 0.167 0.000 1.765 31 C CB -0.546 27.291 27.740 0.163 0.000 2.379 31 C HN 0.594 nan 8.230 nan 0.000 0.530 32 G N 2.946 111.790 108.800 0.074 0.000 2.450 32 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 32 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 32 G C 1.514 176.424 174.900 0.017 0.000 1.130 32 G CA 1.184 46.288 45.100 0.007 0.000 0.760 32 G HN 0.922 nan 8.290 nan 0.000 0.557 33 H N 0.378 119.426 119.070 -0.037 0.000 2.353 33 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 33 H C 2.510 177.802 175.328 -0.059 0.000 1.090 33 H CA 1.111 57.145 56.048 -0.023 0.000 1.327 33 H CB -0.685 29.085 29.762 0.014 0.000 1.383 33 H HN 0.287 nan 8.280 nan 0.000 0.508 34 C N 0.272 119.566 119.300 -0.010 0.000 2.440 34 C HA -0.037 4.422 4.460 -0.001 0.000 0.278 34 C C 2.896 177.642 174.990 -0.407 0.000 1.295 34 C CA 0.925 59.892 59.018 -0.084 0.000 1.738 34 C CB -0.788 27.062 27.740 0.183 0.000 1.987 34 C HN 0.571 nan 8.230 nan 0.000 0.492 35 R N 1.488 121.507 120.500 -0.802 0.000 2.091 35 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 35 R C 1.230 177.179 176.300 -0.584 0.000 1.136 35 R CA 1.185 56.464 56.100 -1.367 0.000 0.959 35 R CB -0.335 29.400 30.300 -0.941 0.000 0.856 35 R HN 0.654 nan 8.270 nan 0.000 0.437 39 N N 0.138 118.676 118.700 -0.271 0.000 2.309 39 N HA -0.053 4.686 4.740 -0.001 0.000 0.182 39 N C 1.150 176.433 175.510 -0.380 0.000 1.018 39 N CA 1.172 54.052 53.050 -0.283 0.000 0.876 39 N CB -0.033 38.126 38.487 -0.547 0.000 0.972 39 N HN -0.007 nan 8.380 nan 0.000 0.434 40 F N 0.003 119.985 119.950 0.054 0.000 2.749 40 F HA 0.286 4.813 4.527 -0.001 0.000 0.300 40 F C 1.480 177.303 175.800 0.039 0.000 1.103 40 F CA -0.117 57.912 58.000 0.047 0.000 1.342 40 F CB -0.191 38.837 39.000 0.047 0.000 1.098 40 F HN -0.028 nan 8.300 nan 0.000 0.586 41 L N 0.579 121.901 121.223 0.166 0.000 2.046 41 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 41 L C -0.290 176.631 176.870 0.085 0.000 1.077 41 L CA 1.398 56.312 54.840 0.122 0.000 0.747 41 L CB -1.789 40.325 42.059 0.090 0.000 0.896 41 L HN 0.056 nan 8.230 nan 0.000 0.432 42 P HA -0.138 nan 4.420 nan 0.000 0.215 42 P C 1.945 179.278 177.300 0.055 0.000 1.153 42 P CA 1.196 64.336 63.100 0.068 0.000 0.853 42 P CB 0.071 31.813 31.700 0.069 0.000 0.788 43 V N -0.645 119.316 119.914 0.079 0.000 2.453 43 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 43 V C 2.338 178.445 176.094 0.021 0.000 1.048 43 V CA 1.476 63.814 62.300 0.063 0.000 1.049 43 V CB -0.996 30.889 31.823 0.103 0.000 0.672 43 V HN 0.049 nan 8.190 nan 0.000 0.457 44 I N -0.122 120.452 120.570 0.007 0.000 2.315 44 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 44 I C 2.683 178.748 176.117 -0.086 0.000 1.117 44 I CA 1.639 62.888 61.300 -0.085 0.000 1.404 44 I CB -0.378 37.515 38.000 -0.178 0.000 1.071 44 I HN 0.312 nan 8.210 nan 0.000 0.419 45 S N 0.124 115.801 115.700 -0.039 0.000 2.368 45 S HA -0.244 4.225 4.470 -0.001 0.000 0.224 45 S C 2.070 176.660 174.600 -0.017 0.000 1.029 45 S CA 1.465 59.649 58.200 -0.025 0.000 0.988 45 S CB -0.187 63.018 63.200 0.008 0.000 0.838 45 S HN 0.414 nan 8.310 nan 0.000 0.462 46 Q N 0.198 119.994 119.800 -0.006 0.000 2.020 46 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 46 Q C 2.102 178.095 176.000 -0.011 0.000 0.982 46 Q CA 1.499 57.300 55.803 -0.002 0.000 0.838 46 Q CB -0.263 28.480 28.738 0.008 0.000 0.899 46 Q HN 0.444 nan 8.270 nan 0.000 0.423 47 E N 0.122 120.311 120.200 -0.019 0.000 2.058 47 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 47 E C 1.732 178.312 176.600 -0.033 0.000 0.997 47 E CA 1.341 57.726 56.400 -0.025 0.000 0.801 47 E CB -0.260 29.419 29.700 -0.035 0.000 0.746 47 E HN 0.445 nan 8.360 nan 0.000 0.450 48 A N -0.415 122.374 122.820 -0.051 0.000 2.014 48 A HA 0.118 4.438 4.320 -0.001 0.000 0.218 48 A C 1.640 179.204 177.584 -0.033 0.000 1.163 48 A CA 1.479 53.482 52.037 -0.056 0.000 0.652 48 A CB -0.307 18.638 19.000 -0.091 0.000 0.808 48 A HN 0.328 nan 8.150 nan 0.000 0.449 49 G N -0.903 107.883 108.800 -0.024 0.000 2.204 49 G HA2 0.009 3.969 3.960 -0.001 0.000 0.244 49 G HA3 0.009 3.969 3.960 -0.001 0.000 0.244 49 G C 0.257 175.153 174.900 -0.007 0.000 1.062 49 G CA 0.931 46.024 45.100 -0.012 0.000 0.798 49 G HN 2.053 nan 8.290 nan 0.000 0.496 50 T N -3.066 111.484 114.554 -0.007 0.000 2.786 50 T HA 0.556 4.905 4.350 -0.001 0.000 0.316 50 T C -0.988 173.718 174.700 0.009 0.000 1.503 50 T CA -0.304 61.797 62.100 0.003 0.000 1.019 50 T CB 2.201 71.072 68.868 0.004 0.000 1.415 50 T HN -0.016 nan 8.240 nan 0.000 0.496 51 D N 0.636 121.049 120.400 0.021 0.000 2.360 51 D HA 0.452 5.091 4.640 -0.001 0.000 0.242 51 D C -0.079 176.246 176.300 0.042 0.000 1.184 51 D CA -0.133 53.886 54.000 0.031 0.000 0.930 51 D CB 0.774 41.596 40.800 0.036 0.000 1.161 51 D HN 0.579 nan 8.370 nan 0.000 0.447 52 I N 0.962 121.565 120.570 0.056 0.000 2.382 52 I HA 0.288 4.457 4.170 -0.001 0.000 0.286 52 I C 1.058 177.228 176.117 0.090 0.000 1.002 52 I CA -0.668 60.685 61.300 0.088 0.000 1.135 52 I CB 1.646 39.718 38.000 0.119 0.000 1.288 52 I HN 0.203 nan 8.210 nan 0.000 0.448 53 G N 5.557 114.416 108.800 0.099 0.000 2.684 53 G HA2 0.389 4.348 3.960 -0.001 0.000 0.255 53 G HA3 0.389 4.348 3.960 -0.001 0.000 0.255 53 G C -0.355 174.607 174.900 0.104 0.000 1.219 53 G CA -0.300 44.862 45.100 0.104 0.000 0.901 53 G HN 0.558 nan 8.290 nan 0.000 0.548 57 I N 3.744 123.974 120.570 -0.567 0.000 2.886 57 I HA 0.286 4.455 4.170 -0.001 0.000 0.299 57 I C 0.100 175.992 176.117 -0.375 0.000 1.044 57 I CA 0.091 61.130 61.300 -0.436 0.000 1.310 57 I CB 1.046 38.661 38.000 -0.643 0.000 1.441 57 I HN 0.706 nan 8.210 nan 0.000 0.578 58 T N 2.327 116.658 114.554 -0.372 0.000 2.881 58 T HA 0.428 4.777 4.350 -0.001 0.000 0.291 58 T C -0.105 174.430 174.700 -0.276 0.000 0.990 58 T CA -0.486 61.469 62.100 -0.240 0.000 0.976 58 T CB 0.886 69.754 68.868 0.001 0.000 0.970 58 T HN 0.377 nan 8.240 nan 0.000 0.438 59 F N 1.942 121.919 119.950 0.045 0.000 2.717 59 F HA 0.344 4.870 4.527 -0.001 0.000 0.297 59 F C 0.863 176.682 175.800 0.032 0.000 1.113 59 F CA -0.595 57.422 58.000 0.029 0.000 1.319 59 F CB 0.116 39.127 39.000 0.019 0.000 1.097 59 F HN 0.749 nan 8.300 nan 0.000 0.595 60 N N -2.215 116.602 118.700 0.196 0.000 2.934 60 N HA 0.163 4.902 4.740 -0.001 0.000 0.253 60 N C 0.089 175.656 175.510 0.095 0.000 1.466 60 N CA -0.582 52.544 53.050 0.126 0.000 0.858 60 N CB 0.492 39.052 38.487 0.121 0.000 1.459 60 N HN -0.361 nan 8.380 nan 0.000 0.532 61 Q N -0.272 119.565 119.800 0.063 0.000 2.224 61 Q HA 0.071 4.410 4.340 -0.001 0.000 0.203 61 Q C 1.462 177.520 176.000 0.096 0.000 0.970 61 Q CA 1.212 57.041 55.803 0.045 0.000 0.865 61 Q CB -0.556 28.184 28.738 0.004 0.000 0.922 61 Q HN 0.703 nan 8.270 nan 0.000 0.445 62 S N -0.137 115.623 115.700 0.099 0.000 2.368 62 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 62 S C 1.812 176.493 174.600 0.134 0.000 1.030 62 S CA 1.031 59.298 58.200 0.113 0.000 0.999 62 S CB -0.194 63.071 63.200 0.108 0.000 0.844 62 S HN 0.496 nan 8.310 nan 0.000 0.459 63 A N 0.369 123.272 122.820 0.139 0.000 2.131 63 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 63 A C 1.872 179.523 177.584 0.111 0.000 1.158 63 A CA 1.465 53.587 52.037 0.142 0.000 0.665 63 A CB -1.026 18.058 19.000 0.140 0.000 0.795 63 A HN 0.793 nan 8.150 nan 0.000 0.460 64 H N -0.350 118.723 119.070 0.005 0.000 2.387 64 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 64 H C 1.727 177.013 175.328 -0.070 0.000 1.090 64 H CA 1.628 57.654 56.048 -0.036 0.000 1.332 64 H CB 0.102 29.847 29.762 -0.029 0.000 1.386 64 H HN 0.389 nan 8.280 nan 0.000 0.516 65 I N 1.183 121.760 120.570 0.012 0.000 2.179 65 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 65 I C 2.964 179.041 176.117 -0.066 0.000 1.088 65 I CA 1.193 62.453 61.300 -0.065 0.000 1.357 65 I CB -1.726 36.315 38.000 0.067 0.000 1.051 65 I HN 0.233 nan 8.210 nan 0.000 0.409 66 A N 0.101 122.926 122.820 0.007 0.000 1.883 66 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 66 A C 1.954 179.360 177.584 -0.297 0.000 1.186 66 A CA 1.526 53.564 52.037 0.001 0.000 0.624 66 A CB -0.886 18.183 19.000 0.116 0.000 0.822 66 A HN 0.448 nan 8.150 nan 0.000 0.444 70 Y N 0.397 120.666 120.300 -0.051 0.000 2.145 70 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 70 Y C 2.221 177.979 175.900 -0.238 0.000 1.145 70 Y CA 2.243 60.221 58.100 -0.203 0.000 1.148 70 Y CB -0.624 37.638 38.460 -0.330 0.000 0.981 70 Y HN 0.158 nan 8.280 nan 0.000 0.507 71 Y N -0.266 119.916 120.300 -0.198 0.000 2.373 71 Y HA -0.010 4.539 4.550 -0.001 0.000 0.293 71 Y C 2.601 178.445 175.900 -0.094 0.000 1.129 71 Y CA 0.862 58.839 58.100 -0.204 0.000 1.226 71 Y CB -0.979 37.444 38.460 -0.062 0.000 1.000 71 Y HN 0.250 nan 8.280 nan 0.000 0.549 72 A N 0.050 122.941 122.820 0.120 0.000 1.933 72 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 72 A C 2.446 180.288 177.584 0.430 0.000 1.175 72 A CA 1.849 54.061 52.037 0.292 0.000 0.628 72 A CB -1.101 17.929 19.000 0.049 0.000 0.814 72 A HN 0.387 nan 8.150 nan 0.000 0.444 73 A N -0.421 122.539 122.820 0.233 0.000 1.855 73 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 73 A C 1.517 179.002 177.584 -0.165 0.000 1.191 73 A CA 1.114 53.105 52.037 -0.077 0.000 0.613 73 A CB -0.479 18.052 19.000 -0.782 0.000 0.829 73 A HN 0.559 nan 8.150 nan 0.000 0.442 77 V N -2.243 117.729 119.914 0.096 0.000 3.001 77 V HA 0.649 4.768 4.120 -0.001 0.000 0.314 77 V C -0.693 175.435 176.094 0.056 0.000 1.099 77 V CA -0.982 61.369 62.300 0.086 0.000 0.989 77 V CB 2.322 34.219 31.823 0.124 0.000 1.040 77 V HN -0.075 nan 8.190 nan 0.000 0.434 78 D N 1.925 122.355 120.400 0.051 0.000 2.351 78 D HA 0.533 5.173 4.640 -0.001 0.000 0.251 78 D C 0.837 177.164 176.300 0.046 0.000 1.137 78 D CA 2.029 56.054 54.000 0.042 0.000 0.879 78 D CB 1.202 42.023 40.800 0.035 0.000 1.181 78 D HN 1.442 nan 8.370 nan 0.000 0.448 79 G N 1.581 110.408 108.800 0.045 0.000 2.569 79 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.259 79 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.259 79 G C -0.035 174.895 174.900 0.051 0.000 1.263 79 G CA -0.096 45.035 45.100 0.052 0.000 0.928 79 G HN 0.798 nan 8.290 nan 0.000 0.572 80 A N 0.799 123.654 122.820 0.058 0.000 2.286 80 A HA 0.791 5.111 4.320 -0.001 0.000 0.286 80 A C -1.792 175.806 177.584 0.022 0.000 1.097 80 A CA -0.471 51.597 52.037 0.053 0.000 0.821 80 A CB 0.209 19.265 19.000 0.092 0.000 1.076 80 A HN 0.704 nan 8.150 nan 0.000 0.490 81 P HA 0.112 nan 4.420 nan 0.000 0.266 81 P C -0.653 176.678 177.300 0.052 0.000 1.195 81 P CA 0.041 63.123 63.100 -0.029 0.000 0.768 81 P CB 0.333 31.822 31.700 -0.350 0.000 0.838 82 D N 0.955 121.440 120.400 0.141 0.000 2.363 82 D HA -0.087 4.552 4.640 -0.001 0.000 0.240 82 D C 1.354 177.755 176.300 0.169 0.000 1.236 82 D CA 0.035 54.117 54.000 0.138 0.000 0.927 82 D CB -0.054 40.826 40.800 0.133 0.000 1.150 82 D HN 0.424 nan 8.370 nan 0.000 0.458 83 H N 0.648 119.755 119.070 0.061 0.000 2.325 83 H HA -0.247 4.308 4.556 -0.001 0.000 0.293 83 H C 1.781 177.162 175.328 0.088 0.000 1.106 83 H CA 2.731 58.815 56.048 0.060 0.000 1.247 83 H CB -0.501 29.279 29.762 0.030 0.000 1.359 83 H HN 0.552 nan 8.280 nan 0.000 0.488 84 A N 1.301 124.313 122.820 0.319 0.000 1.929 84 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 84 A C 1.412 179.143 177.584 0.245 0.000 1.176 84 A CA 0.264 52.442 52.037 0.234 0.000 0.628 84 A CB -0.651 18.409 19.000 0.099 0.000 0.816 84 A HN 0.306 nan 8.150 nan 0.000 0.444 88 D N 1.155 121.662 120.400 0.177 0.000 2.123 88 D HA -0.105 4.534 4.640 -0.001 0.000 0.196 88 D C 1.867 178.221 176.300 0.090 0.000 0.992 88 D CA 1.870 55.945 54.000 0.125 0.000 0.833 88 D CB -0.004 40.882 40.800 0.143 0.000 0.954 88 D HN 0.280 nan 8.370 nan 0.000 0.455 89 L N -0.718 120.556 121.223 0.085 0.000 2.109 89 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 89 L C 1.989 178.870 176.870 0.018 0.000 1.086 89 L CA 0.554 55.414 54.840 0.033 0.000 0.760 89 L CB -0.290 41.742 42.059 -0.046 0.000 0.910 89 L HN 0.006 nan 8.230 nan 0.000 0.437 90 F N 0.268 120.259 119.950 0.068 0.000 2.113 90 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 90 F C 2.630 178.432 175.800 0.003 0.000 1.103 90 F CA 1.254 59.287 58.000 0.055 0.000 1.248 90 F CB -0.905 38.117 39.000 0.037 0.000 0.999 90 F HN -0.009 nan 8.300 nan 0.000 0.475 91 A N -0.027 122.904 122.820 0.185 0.000 1.877 91 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 91 A C 2.425 179.979 177.584 -0.050 0.000 1.186 91 A CA 1.943 54.018 52.037 0.063 0.000 0.620 91 A CB -1.382 17.645 19.000 0.046 0.000 0.822 91 A HN 0.315 nan 8.150 nan 0.000 0.443 92 A N -1.025 121.694 122.820 -0.168 0.000 1.902 92 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 92 A C 2.282 179.587 177.584 -0.465 0.000 1.181 92 A CA 2.323 54.085 52.037 -0.459 0.000 0.623 92 A CB -1.273 17.195 19.000 -0.885 0.000 0.818 92 A HN 0.444 nan 8.150 nan 0.000 0.443 93 T N -0.052 114.355 114.554 -0.245 0.000 2.867 93 T HA -0.018 4.331 4.350 -0.001 0.000 0.268 93 T C 1.075 175.803 174.700 0.045 0.000 1.057 93 T CA 1.213 63.313 62.100 -0.001 0.000 1.136 93 T CB -0.074 68.911 68.868 0.196 0.000 0.874 93 T HN 0.654 nan 8.240 nan 0.000 0.466 97 E N -0.379 119.831 120.200 0.016 0.000 2.150 97 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 97 E C 2.140 178.748 176.600 0.013 0.000 0.985 97 E CA 0.921 57.331 56.400 0.017 0.000 0.814 97 E CB 0.017 29.727 29.700 0.016 0.000 0.752 97 E HN 0.507 nan 8.360 nan 0.000 0.466 98 G N 1.129 109.934 108.800 0.009 0.000 3.124 98 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.212 98 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.212 98 G C 0.192 175.095 174.900 0.005 0.000 1.181 98 G CA -0.013 45.091 45.100 0.006 0.000 0.803 98 G HN 0.018 nan 8.290 nan 0.000 0.529 99 T N 0.801 115.359 114.554 0.005 0.000 2.859 99 T HA 0.495 4.844 4.350 -0.001 0.000 0.281 99 T C 0.501 175.206 174.700 0.008 0.000 1.005 99 T CA -0.387 61.714 62.100 0.001 0.000 1.025 99 T CB 1.747 70.611 68.868 -0.006 0.000 0.977 99 T HN 0.200 nan 8.240 nan 0.000 0.458 100 T N 0.670 115.228 114.554 0.008 0.000 2.874 100 T HA 0.417 4.766 4.350 -0.001 0.000 0.281 100 T C 1.621 176.335 174.700 0.023 0.000 0.994 100 T CA -0.902 61.207 62.100 0.015 0.000 1.015 100 T CB 0.471 69.346 68.868 0.012 0.000 1.028 100 T HN 0.412 nan 8.240 nan 0.000 0.523 101 L N 0.735 121.980 121.223 0.037 0.000 2.079 101 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 101 L C 3.084 179.987 176.870 0.055 0.000 1.081 101 L CA 1.593 56.468 54.840 0.057 0.000 0.752 101 L CB -1.043 41.054 42.059 0.064 0.000 0.896 101 L HN 0.860 nan 8.230 nan 0.000 0.433 102 T N -0.965 113.609 114.554 0.033 0.000 2.708 102 T HA -0.204 4.146 4.350 -0.001 0.000 0.266 102 T C 1.725 176.432 174.700 0.011 0.000 1.037 102 T CA 1.392 63.505 62.100 0.022 0.000 1.146 102 T CB -0.161 68.712 68.868 0.009 0.000 0.865 102 T HN 0.402 nan 8.240 nan 0.000 0.435 103 E N 0.781 120.981 120.200 0.001 0.000 2.110 103 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 103 E C 2.411 178.988 176.600 -0.038 0.000 0.988 103 E CA 0.896 57.286 56.400 -0.016 0.000 0.804 103 E CB -0.123 29.567 29.700 -0.017 0.000 0.745 103 E HN 0.512 nan 8.360 nan 0.000 0.458 104 Q N 0.644 120.423 119.800 -0.035 0.000 2.030 104 Q HA -0.292 4.048 4.340 -0.001 0.000 0.204 104 Q C 2.292 178.256 176.000 -0.060 0.000 0.986 104 Q CA 1.878 57.623 55.803 -0.096 0.000 0.843 104 Q CB -0.016 28.711 28.738 -0.018 0.000 0.904 104 Q HN 0.077 nan 8.270 nan 0.000 0.420 105 Q N 0.867 120.723 119.800 0.093 0.000 2.112 105 Q HA -0.233 4.106 4.340 -0.001 0.000 0.206 105 Q C 1.524 177.564 176.000 0.068 0.000 0.987 105 Q CA 2.253 58.147 55.803 0.152 0.000 0.858 105 Q CB -0.135 28.680 28.738 0.128 0.000 0.905 105 Q HN 0.431 nan 8.270 nan 0.000 0.420 106 E N -0.658 119.552 120.200 0.016 0.000 2.070 106 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 106 E C 1.817 178.415 176.600 -0.003 0.000 1.004 106 E CA 1.393 57.794 56.400 0.002 0.000 0.805 106 E CB -0.290 29.403 29.700 -0.012 0.000 0.744 106 E HN 0.540 nan 8.360 nan 0.000 0.451 107 A N -0.012 122.770 122.820 -0.062 0.000 1.897 107 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 107 A C 1.800 179.336 177.584 -0.080 0.000 1.181 107 A CA 0.969 52.945 52.037 -0.101 0.000 0.620 107 A CB -0.663 18.226 19.000 -0.184 0.000 0.821 107 A HN 0.232 nan 8.150 nan 0.000 0.443 108 Y N 0.268 120.467 120.300 -0.168 0.000 2.053 108 Y HA -0.222 4.327 4.550 -0.001 0.000 0.277 108 Y C 3.207 179.132 175.900 0.041 0.000 1.159 108 Y CA 1.440 59.373 58.100 -0.279 0.000 1.125 108 Y CB -0.982 36.887 38.460 -0.986 0.000 0.969 108 Y HN 0.336 nan 8.280 nan 0.000 0.492 109 S N -0.361 115.462 115.700 0.206 0.000 2.370 109 S HA -0.200 4.269 4.470 -0.001 0.000 0.226 109 S C 2.186 176.941 174.600 0.258 0.000 1.033 109 S CA 1.332 59.673 58.200 0.235 0.000 1.011 109 S CB -0.192 63.078 63.200 0.116 0.000 0.852 109 S HN 0.309 nan 8.310 nan 0.000 0.457 110 K N 1.051 121.542 120.400 0.152 0.000 2.063 110 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 110 K C 2.341 179.002 176.600 0.101 0.000 1.048 110 K CA 1.235 57.582 56.287 0.101 0.000 0.928 110 K CB -0.811 31.714 32.500 0.042 0.000 0.713 110 K HN 0.459 nan 8.250 nan 0.000 0.442 111 A N 0.689 123.586 122.820 0.128 0.000 1.997 111 A HA -0.187 4.132 4.320 -0.001 0.000 0.221 111 A C 2.034 179.534 177.584 -0.140 0.000 1.172 111 A CA 1.549 53.605 52.037 0.033 0.000 0.645 111 A CB -0.667 18.428 19.000 0.158 0.000 0.813 111 A HN 0.222 nan 8.150 nan 0.000 0.454 112 F N 0.303 120.309 119.950 0.093 0.000 2.123 112 F HA -0.088 4.439 4.527 -0.001 0.000 0.289 112 F C 3.024 178.819 175.800 -0.008 0.000 1.099 112 F CA 1.804 59.849 58.000 0.075 0.000 1.234 112 F CB -0.891 38.218 39.000 0.182 0.000 1.034 112 F HN 0.310 nan 8.300 nan 0.000 0.479 113 T N -1.994 112.694 114.554 0.222 0.000 2.788 113 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 113 T C 2.086 176.807 174.700 0.036 0.000 1.044 113 T CA 1.330 63.502 62.100 0.120 0.000 1.139 113 T CB -1.097 67.835 68.868 0.107 0.000 0.867 113 T HN 0.308 nan 8.240 nan 0.000 0.454 114 S N 2.372 118.071 115.700 -0.001 0.000 2.442 114 S HA -0.101 4.368 4.470 -0.001 0.000 0.236 114 S C 1.797 176.342 174.600 -0.092 0.000 1.007 114 S CA 0.364 58.538 58.200 -0.044 0.000 0.965 114 S CB -0.569 62.598 63.200 -0.054 0.000 0.773 114 S HN 0.750 nan 8.310 nan 0.000 0.504 115 R N 0.629 121.038 120.500 -0.151 0.000 2.507 115 R HA 0.438 4.777 4.340 -0.001 0.000 0.298 115 R C 1.190 177.434 176.300 -0.092 0.000 0.999 115 R CA 0.174 56.166 56.100 -0.181 0.000 1.082 115 R CB -0.152 29.921 30.300 -0.377 0.000 1.246 115 R HN 0.423 nan 8.270 nan 0.000 0.553 116 G N 1.547 110.331 108.800 -0.028 0.000 2.160 116 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.251 116 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.251 116 G C 0.025 174.961 174.900 0.060 0.000 1.008 116 G CA 0.134 45.244 45.100 0.017 0.000 0.724 116 G HN 0.208 nan 8.290 nan 0.000 0.514 117 L N -0.817 120.467 121.223 0.102 0.000 2.365 117 L HA 0.714 5.053 4.340 -0.001 0.000 0.267 117 L C 0.802 177.843 176.870 0.285 0.000 1.033 117 L CA -1.490 53.477 54.840 0.211 0.000 0.802 117 L CB 1.578 43.807 42.059 0.284 0.000 1.267 117 L HN -0.095 nan 8.230 nan 0.000 0.457 118 V N 0.414 120.529 119.914 0.335 0.000 2.432 118 V HA 0.169 4.288 4.120 -0.001 0.000 0.275 118 V C 0.215 176.429 176.094 0.201 0.000 1.043 118 V CA -0.600 61.880 62.300 0.300 0.000 0.925 118 V CB 1.238 33.264 31.823 0.338 0.000 0.985 118 V HN 0.866 nan 8.190 nan 0.000 0.466 119 S N 7.076 122.767 115.700 -0.015 0.000 2.564 119 S HA 0.219 4.689 4.470 -0.001 0.000 0.278 119 S C -1.515 172.682 174.600 -0.672 0.000 1.333 119 S CA -1.037 56.905 58.200 -0.431 0.000 1.048 119 S CB 0.867 63.987 63.200 -0.133 0.000 0.900 119 S HN 0.650 nan 8.310 nan 0.000 0.505 120 P HA -0.193 nan 4.420 nan 0.000 0.218 120 P C 1.219 178.019 177.300 -0.833 0.000 1.148 120 P CA 1.204 63.295 63.100 -1.683 0.000 0.822 120 P CB -0.153 30.784 31.700 -1.273 0.000 0.784 121 Y N 1.677 121.665 120.300 -0.519 0.000 2.256 121 Y HA -0.173 4.376 4.550 -0.001 0.000 0.288 121 Y C 1.475 177.275 175.900 -0.167 0.000 1.155 121 Y CA 1.703 59.640 58.100 -0.271 0.000 1.203 121 Y CB -0.698 37.669 38.460 -0.154 0.000 0.980 121 Y HN -0.117 nan 8.280 nan 0.000 0.530 122 D N 0.135 120.485 120.400 -0.083 0.000 2.328 122 D HA -0.018 4.622 4.640 -0.001 0.000 0.226 122 D C -0.028 176.324 176.300 0.087 0.000 1.066 122 D CA 0.167 54.152 54.000 -0.026 0.000 0.861 122 D CB -0.337 40.520 40.800 0.095 0.000 0.912 122 D HN 0.109 nan 8.370 nan 0.000 0.521 123 F N 2.472 122.343 119.950 -0.132 0.000 2.589 123 F HA 0.011 4.537 4.527 -0.001 0.000 0.352 123 F C 1.487 177.220 175.800 -0.112 0.000 1.168 123 F CA -0.937 56.998 58.000 -0.109 0.000 1.353 123 F CB -0.061 38.867 39.000 -0.119 0.000 1.116 123 F HN -0.015 nan 8.300 nan 0.000 0.608 124 N N 0.257 118.994 118.700 0.062 0.000 2.448 124 N HA 0.092 4.832 4.740 -0.001 0.000 0.274 124 N C 0.687 176.179 175.510 -0.029 0.000 1.239 124 N CA -0.455 52.589 53.050 -0.010 0.000 0.982 124 N CB 0.014 38.481 38.487 -0.033 0.000 1.199 124 N HN 0.635 nan 8.380 nan 0.000 0.576 125 E N -0.801 119.376 120.200 -0.038 0.000 2.097 125 E HA -0.314 4.035 4.350 -0.001 0.000 0.196 125 E C 0.995 177.561 176.600 -0.058 0.000 1.000 125 E CA 1.455 57.830 56.400 -0.041 0.000 0.804 125 E CB 0.011 29.688 29.700 -0.038 0.000 0.740 125 E HN 0.663 nan 8.360 nan 0.000 0.454 126 E N 0.475 120.629 120.200 -0.076 0.000 2.107 126 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 126 E C 1.947 178.459 176.600 -0.147 0.000 0.982 126 E CA 1.342 57.686 56.400 -0.094 0.000 0.809 126 E CB -0.044 29.604 29.700 -0.087 0.000 0.756 126 E HN 0.356 nan 8.360 nan 0.000 0.459 127 Q N -0.180 119.482 119.800 -0.231 0.000 2.084 127 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 127 Q C 2.357 178.201 176.000 -0.261 0.000 0.978 127 Q CA 1.512 57.040 55.803 -0.458 0.000 0.844 127 Q CB -0.167 27.987 28.738 -0.973 0.000 0.898 127 Q HN 0.173 nan 8.270 nan 0.000 0.426 128 R N 0.595 121.060 120.500 -0.058 0.000 2.091 128 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 128 R C 1.725 178.021 176.300 -0.007 0.000 1.136 128 R CA 1.575 57.707 56.100 0.053 0.000 0.959 128 R CB -0.223 30.098 30.300 0.034 0.000 0.856 128 R HN 0.309 nan 8.270 nan 0.000 0.437 129 D N -0.479 119.895 120.400 -0.042 0.000 2.117 129 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 129 D C 1.818 178.086 176.300 -0.054 0.000 0.987 129 D CA 1.439 55.411 54.000 -0.046 0.000 0.829 129 D CB -0.379 40.391 40.800 -0.050 0.000 0.961 129 D HN 0.143 nan 8.370 nan 0.000 0.460 130 T N 1.001 115.509 114.554 -0.076 0.000 2.746 130 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 130 T C 1.890 176.558 174.700 -0.054 0.000 1.039 130 T CA 0.560 62.615 62.100 -0.076 0.000 1.142 130 T CB -0.330 68.473 68.868 -0.108 0.000 0.866 130 T HN 0.035 nan 8.240 nan 0.000 0.444 131 L N 1.073 122.280 121.223 -0.025 0.000 2.017 131 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 131 L C 2.084 178.933 176.870 -0.034 0.000 1.073 131 L CA 1.541 56.396 54.840 0.024 0.000 0.745 131 L CB -0.723 41.422 42.059 0.143 0.000 0.894 131 L HN 0.133 nan 8.230 nan 0.000 0.432 132 I N -0.055 120.494 120.570 -0.034 0.000 2.208 132 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 132 I C 2.556 178.635 176.117 -0.064 0.000 1.097 132 I CA 1.414 62.688 61.300 -0.043 0.000 1.363 132 I CB -1.021 36.963 38.000 -0.027 0.000 1.051 132 I HN 0.389 nan 8.210 nan 0.000 0.413 133 K N 0.484 120.844 120.400 -0.067 0.000 2.057 133 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 133 K C 2.121 178.643 176.600 -0.130 0.000 1.049 133 K CA 1.464 57.703 56.287 -0.079 0.000 0.931 133 K CB 0.043 32.505 32.500 -0.064 0.000 0.714 133 K HN 0.193 nan 8.250 nan 0.000 0.440 134 K N -0.094 120.204 120.400 -0.170 0.000 2.025 134 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 134 K C 1.941 178.202 176.600 -0.565 0.000 1.049 134 K CA 1.312 57.396 56.287 -0.338 0.000 0.933 134 K CB -0.010 32.327 32.500 -0.273 0.000 0.714 134 K HN -0.053 nan 8.250 nan 0.000 0.438 135 V N 1.978 121.662 119.914 -0.383 0.000 2.343 135 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 135 V C 1.510 177.503 176.094 -0.168 0.000 1.051 135 V CA 1.953 64.080 62.300 -0.288 0.000 1.036 135 V CB -0.438 31.286 31.823 -0.164 0.000 0.654 135 V HN 0.293 nan 8.190 nan 0.000 0.451 136 D N -0.140 120.192 120.400 -0.114 0.000 2.144 136 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 136 D C 2.057 178.309 176.300 -0.080 0.000 0.978 136 D CA 1.336 55.301 54.000 -0.059 0.000 0.833 136 D CB -0.442 40.333 40.800 -0.040 0.000 0.961 136 D HN 0.456 nan 8.370 nan 0.000 0.470 137 N N 0.615 119.241 118.700 -0.124 0.000 2.084 137 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 137 N C 1.624 177.075 175.510 -0.099 0.000 1.030 137 N CA 1.765 54.752 53.050 -0.106 0.000 0.849 137 N CB -0.178 38.237 38.487 -0.119 0.000 1.012 137 N HN 0.066 nan 8.380 nan 0.000 0.423 138 A N 0.634 123.353 122.820 -0.168 0.000 1.883 138 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 138 A C 1.479 179.050 177.584 -0.021 0.000 1.186 138 A CA 1.117 53.111 52.037 -0.072 0.000 0.624 138 A CB -0.691 18.273 19.000 -0.060 0.000 0.822 138 A HN 0.479 nan 8.150 nan 0.000 0.444 142 S N 0.629 116.327 115.700 -0.004 0.000 2.353 142 S HA -0.187 4.282 4.470 -0.001 0.000 0.222 142 S C 1.516 176.120 174.600 0.006 0.000 1.035 142 S CA 2.089 60.279 58.200 -0.016 0.000 1.025 142 S CB -0.126 63.043 63.200 -0.051 0.000 0.902 142 S HN 0.409 nan 8.310 nan 0.000 0.440 143 E N 0.694 120.899 120.200 0.008 0.000 2.106 143 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 143 E C 2.137 178.750 176.600 0.023 0.000 0.984 143 E CA 0.692 57.105 56.400 0.021 0.000 0.806 143 E CB -0.095 29.614 29.700 0.016 0.000 0.750 143 E HN 0.396 nan 8.360 nan 0.000 0.458 144 K N 1.155 121.564 120.400 0.015 0.000 2.057 144 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 144 K C 2.366 178.979 176.600 0.021 0.000 1.050 144 K CA 1.521 57.817 56.287 0.014 0.000 0.935 144 K CB -0.035 32.469 32.500 0.008 0.000 0.715 144 K HN 0.075 nan 8.250 nan 0.000 0.439 145 S N -0.621 115.093 115.700 0.024 0.000 2.423 145 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 145 S C 1.537 176.164 174.600 0.046 0.000 1.014 145 S CA 1.111 59.331 58.200 0.033 0.000 0.965 145 S CB -0.481 62.739 63.200 0.034 0.000 0.785 145 S HN 0.563 nan 8.310 nan 0.000 0.495 146 G N 1.022 109.853 108.800 0.053 0.000 2.180 146 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.263 146 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.263 146 G C 0.094 175.049 174.900 0.092 0.000 0.989 146 G CA 0.479 45.619 45.100 0.067 0.000 0.692 146 G HN 0.650 nan 8.290 nan 0.000 0.526 147 I N 1.379 122.011 120.570 0.102 0.000 2.618 147 I HA 0.239 4.408 4.170 -0.001 0.000 0.284 147 I C 1.595 177.845 176.117 0.223 0.000 1.146 147 I CA 0.970 62.346 61.300 0.127 0.000 1.425 147 I CB 1.211 39.270 38.000 0.099 0.000 1.383 147 I HN 0.290 nan 8.210 nan 0.000 0.562 148 S N 2.103 117.900 115.700 0.162 0.000 2.666 148 S HA 0.158 4.628 4.470 -0.001 0.000 0.239 148 S C 0.348 174.957 174.600 0.014 0.000 1.031 148 S CA -0.431 57.822 58.200 0.088 0.000 1.015 148 S CB 0.524 63.705 63.200 -0.032 0.000 0.981 148 S HN 0.541 nan 8.310 nan 0.000 0.547 149 S N 1.552 117.315 115.700 0.104 0.000 2.647 149 S HA 0.702 5.171 4.470 -0.001 0.000 0.300 149 S C -0.679 173.978 174.600 0.095 0.000 1.129 149 S CA -0.437 57.808 58.200 0.075 0.000 1.029 149 S CB 1.211 64.440 63.200 0.049 0.000 1.007 149 S HN 0.835 nan 8.310 nan 0.000 0.484 150 V N 2.963 122.937 119.914 0.101 0.000 2.914 150 V HA 0.851 4.970 4.120 -0.001 0.000 0.314 150 V C -2.673 173.403 176.094 -0.029 0.000 1.084 150 V CA -2.444 59.873 62.300 0.027 0.000 0.963 150 V CB 1.464 33.315 31.823 0.047 0.000 1.025 150 V HN 0.709 nan 8.190 nan 0.000 0.432 151 P HA 0.471 nan 4.420 nan 0.000 0.277 151 P C -0.477 176.658 177.300 -0.275 0.000 1.240 151 P CA 0.228 63.185 63.100 -0.238 0.000 0.798 151 P CB 1.673 33.170 31.700 -0.339 0.000 0.979 152 T N 0.376 114.713 114.554 -0.362 0.000 2.787 152 T HA 0.676 5.025 4.350 -0.001 0.000 0.297 152 T C -1.888 172.491 174.700 -0.535 0.000 1.221 152 T CA -0.442 61.470 62.100 -0.314 0.000 1.006 152 T CB 0.588 69.423 68.868 -0.055 0.000 1.328 152 T HN 0.124 nan 8.240 nan 0.000 0.509 153 F N 1.210 121.187 119.950 0.045 0.000 2.518 153 F HA 0.648 5.174 4.527 -0.001 0.000 0.323 153 F C -0.222 175.620 175.800 0.069 0.000 1.129 153 F CA -0.802 57.224 58.000 0.044 0.000 0.920 153 F CB 2.071 41.079 39.000 0.014 0.000 1.160 153 F HN 0.215 nan 8.300 nan 0.000 0.440 154 V N 4.290 124.334 119.914 0.217 0.000 2.427 154 V HA 0.560 4.680 4.120 -0.001 0.000 0.286 154 V C -0.488 175.708 176.094 0.170 0.000 1.034 154 V CA -0.800 61.603 62.300 0.172 0.000 0.893 154 V CB 1.783 33.674 31.823 0.114 0.000 0.982 154 V HN 0.494 nan 8.190 nan 0.000 0.452 155 V N 4.298 124.318 119.914 0.176 0.000 2.409 155 V HA 0.388 4.507 4.120 -0.001 0.000 0.291 155 V C 0.470 176.649 176.094 0.142 0.000 1.020 155 V CA -0.790 61.604 62.300 0.158 0.000 0.848 155 V CB 0.908 32.828 31.823 0.163 0.000 0.990 155 V HN 1.046 nan 8.190 nan 0.000 0.430 156 N N 3.720 122.473 118.700 0.089 0.000 2.710 156 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 156 N C 1.194 176.707 175.510 0.006 0.000 1.059 156 N CA 0.649 53.727 53.050 0.046 0.000 0.720 156 N CB -0.694 37.821 38.487 0.046 0.000 0.983 156 N HN 1.407 nan 8.380 nan 0.000 0.544 157 G N 0.035 108.847 108.800 0.021 0.000 2.186 157 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.266 157 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.266 157 G C 0.731 175.602 174.900 -0.048 0.000 0.982 157 G CA 1.528 46.629 45.100 0.002 0.000 0.670 157 G HN 0.752 nan 8.290 nan 0.000 0.533 158 K N -1.878 118.453 120.400 -0.114 0.000 2.511 158 K HA 0.405 4.724 4.320 -0.001 0.000 0.206 158 K C 0.155 176.531 176.600 -0.373 0.000 1.333 158 K CA -0.276 55.833 56.287 -0.298 0.000 0.957 158 K CB 0.596 32.816 32.500 -0.466 0.000 1.172 158 K HN 0.266 nan 8.250 nan 0.000 0.547 159 Y N 1.389 121.725 120.300 0.061 0.000 2.429 159 Y HA 0.373 4.923 4.550 -0.001 0.000 0.342 159 Y C -0.776 175.198 175.900 0.123 0.000 1.004 159 Y CA -1.290 56.871 58.100 0.101 0.000 1.075 159 Y CB 1.690 40.156 38.460 0.010 0.000 1.214 159 Y HN 0.037 nan 8.280 nan 0.000 0.455 160 N N 1.587 120.490 118.700 0.338 0.000 2.417 160 N HA 0.436 5.175 4.740 -0.001 0.000 0.274 160 N C -1.606 174.088 175.510 0.307 0.000 0.987 160 N CA -0.397 52.809 53.050 0.260 0.000 0.912 160 N CB 1.150 39.752 38.487 0.192 0.000 1.177 160 N HN 0.401 nan 8.380 nan 0.000 0.490 161 V N 4.790 124.875 119.914 0.286 0.000 2.508 161 V HA 0.110 4.229 4.120 -0.001 0.000 0.281 161 V C 0.588 176.849 176.094 0.278 0.000 1.041 161 V CA -0.200 62.281 62.300 0.301 0.000 1.016 161 V CB 0.821 32.789 31.823 0.242 0.000 0.984 161 V HN 0.548 nan 8.190 nan 0.000 0.478 162 L N 6.808 128.216 121.223 0.308 0.000 2.312 162 L HA 0.313 4.652 4.340 -0.001 0.000 0.287 162 L C 1.473 178.537 176.870 0.323 0.000 1.091 162 L CA -0.154 54.830 54.840 0.241 0.000 0.846 162 L CB 0.628 42.788 42.059 0.168 0.000 1.219 162 L HN 0.763 nan 8.230 nan 0.000 0.439 163 I N -0.228 120.496 120.570 0.255 0.000 2.546 163 I HA -0.015 4.154 4.170 -0.001 0.000 0.255 163 I C 2.023 178.297 176.117 0.261 0.000 1.163 163 I CA 1.343 62.810 61.300 0.279 0.000 1.457 163 I CB -0.272 37.837 38.000 0.182 0.000 1.092 163 I HN 0.609 nan 8.210 nan 0.000 0.434 164 G N 1.342 110.248 108.800 0.175 0.000 2.470 164 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.220 164 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.220 164 G C 1.524 176.460 174.900 0.059 0.000 1.121 164 G CA 0.607 45.772 45.100 0.107 0.000 0.766 164 G HN 0.578 nan 8.290 nan 0.000 0.553 165 G N -0.855 107.973 108.800 0.047 0.000 2.956 165 G HA2 0.285 4.244 3.960 -0.001 0.000 0.207 165 G HA3 0.285 4.244 3.960 -0.001 0.000 0.207 165 G C -0.011 174.622 174.900 -0.444 0.000 1.162 165 G CA -0.217 44.782 45.100 -0.168 0.000 0.796 165 G HN 0.522 nan 8.290 nan 0.000 0.527 166 H N -1.178 117.900 119.070 0.013 0.000 2.637 166 H HA 0.343 4.898 4.556 -0.001 0.000 0.363 166 H C -0.152 175.168 175.328 -0.014 0.000 1.131 166 H CA -0.882 55.164 56.048 -0.003 0.000 1.183 166 H CB 2.109 31.872 29.762 0.003 0.000 1.637 166 H HN -0.105 nan 8.280 nan 0.000 0.531 167 D N 0.691 121.127 120.400 0.061 0.000 2.289 167 D HA 0.007 4.646 4.640 -0.001 0.000 0.207 167 D C -0.062 176.236 176.300 -0.004 0.000 0.966 167 D CA 0.968 54.977 54.000 0.016 0.000 0.868 167 D CB 0.317 41.114 40.800 -0.005 0.000 0.943 167 D HN 0.712 nan 8.370 nan 0.000 0.514 168 D N -2.854 117.546 120.400 0.000 0.000 2.692 168 D HA 0.140 4.779 4.640 -0.001 0.000 0.290 168 D C -2.495 173.753 176.300 -0.087 0.000 1.281 168 D CA -1.258 52.697 54.000 -0.075 0.000 0.804 168 D CB 0.799 41.555 40.800 -0.074 0.000 1.331 168 D HN -0.346 nan 8.370 nan 0.000 0.432 169 P HA -0.093 nan 4.420 nan 0.000 0.217 169 P C 1.260 178.501 177.300 -0.099 0.000 1.150 169 P CA 1.483 64.501 63.100 -0.137 0.000 0.832 169 P CB 0.252 31.878 31.700 -0.123 0.000 0.787 170 K N 0.156 120.519 120.400 -0.062 0.000 2.074 170 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 170 K C 2.133 178.709 176.600 -0.040 0.000 1.048 170 K CA 1.617 57.878 56.287 -0.043 0.000 0.926 170 K CB -0.239 32.249 32.500 -0.021 0.000 0.713 170 K HN 0.155 nan 8.250 nan 0.000 0.444 171 Q N 0.137 119.931 119.800 -0.010 0.000 2.119 171 Q HA -0.124 4.216 4.340 -0.001 0.000 0.201 171 Q C 2.204 178.193 176.000 -0.017 0.000 0.972 171 Q CA 1.426 57.269 55.803 0.067 0.000 0.847 171 Q CB -0.089 28.751 28.738 0.170 0.000 0.903 171 Q HN 0.395 nan 8.270 nan 0.000 0.433 172 I N 0.876 121.310 120.570 -0.227 0.000 2.163 172 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 172 I C 2.457 178.369 176.117 -0.342 0.000 1.085 172 I CA 1.052 62.042 61.300 -0.516 0.000 1.347 172 I CB -0.437 37.304 38.000 -0.432 0.000 1.044 172 I HN 0.158 nan 8.210 nan 0.000 0.408 173 A N 0.367 123.045 122.820 -0.236 0.000 1.933 173 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 173 A C 1.921 179.441 177.584 -0.107 0.000 1.175 173 A CA 2.084 54.012 52.037 -0.182 0.000 0.628 173 A CB -0.540 18.384 19.000 -0.126 0.000 0.814 173 A HN 0.346 nan 8.150 nan 0.000 0.444 174 D N -0.747 119.614 120.400 -0.064 0.000 2.117 174 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 174 D C 2.037 178.349 176.300 0.020 0.000 0.982 174 D CA 1.754 55.748 54.000 -0.011 0.000 0.828 174 D CB -0.619 40.185 40.800 0.006 0.000 0.967 174 D HN 0.377 nan 8.370 nan 0.000 0.464 175 T N 1.016 115.581 114.554 0.017 0.000 2.708 175 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 175 T C 2.209 176.922 174.700 0.021 0.000 1.037 175 T CA 0.576 62.718 62.100 0.070 0.000 1.146 175 T CB -0.233 68.751 68.868 0.193 0.000 0.865 175 T HN 0.140 nan 8.240 nan 0.000 0.435 176 I N 0.777 121.310 120.570 -0.062 0.000 2.163 176 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 176 I C 2.797 178.890 176.117 -0.040 0.000 1.085 176 I CA 1.452 62.711 61.300 -0.069 0.000 1.347 176 I CB -0.355 37.563 38.000 -0.136 0.000 1.044 176 I HN 0.152 nan 8.210 nan 0.000 0.408 177 R N 0.207 120.694 120.500 -0.021 0.000 2.073 177 R HA -0.255 4.084 4.340 -0.001 0.000 0.234 177 R C 2.594 178.898 176.300 0.007 0.000 1.134 177 R CA 1.776 57.870 56.100 -0.009 0.000 0.952 177 R CB -0.581 29.720 30.300 0.002 0.000 0.850 177 R HN 0.334 nan 8.270 nan 0.000 0.433 178 Y N 1.351 121.598 120.300 -0.089 0.000 2.128 178 Y HA -0.231 4.318 4.550 -0.001 0.000 0.284 178 Y C 1.857 177.653 175.900 -0.172 0.000 1.154 178 Y CA 1.972 60.008 58.100 -0.106 0.000 1.149 178 Y CB -0.315 38.087 38.460 -0.097 0.000 0.976 178 Y HN 0.060 nan 8.280 nan 0.000 0.505 179 L N -0.520 120.590 121.223 -0.189 0.000 2.083 179 L HA -0.228 4.111 4.340 -0.001 0.000 0.209 179 L C 2.436 179.171 176.870 -0.225 0.000 1.083 179 L CA 1.094 55.696 54.840 -0.398 0.000 0.752 179 L CB -0.576 41.230 42.059 -0.421 0.000 0.899 179 L HN 0.292 nan 8.230 nan 0.000 0.433 180 L N -0.557 120.593 121.223 -0.121 0.000 2.141 180 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 180 L C 1.823 178.638 176.870 -0.093 0.000 1.094 180 L CA 1.044 55.845 54.840 -0.065 0.000 0.763 180 L CB -0.249 41.789 42.059 -0.035 0.000 0.908 180 L HN 0.269 nan 8.230 nan 0.000 0.437 181 E N -0.276 119.835 120.200 -0.149 0.000 2.445 181 E HA 0.032 4.381 4.350 -0.001 0.000 0.189 181 E C 0.244 176.726 176.600 -0.198 0.000 1.069 181 E CA -0.075 56.241 56.400 -0.141 0.000 0.871 181 E CB 0.343 29.977 29.700 -0.109 0.000 0.991 181 E HN 0.387 nan 8.360 nan 0.000 0.481 182 K N 0.000 120.263 120.400 -0.229 0.000 2.780 182 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 182 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 182 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543