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 1lhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNPGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.575 176.600 -0.042 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.375 32.500 -0.209 0.000 1.064 2 V N 4.313 124.192 119.914 -0.058 0.000 2.311 2 V HA 0.405 4.527 4.120 0.004 0.000 0.275 2 V C -0.380 175.725 176.094 0.018 0.000 1.022 2 V CA -0.531 61.792 62.300 0.038 0.000 0.830 2 V CB 0.158 32.004 31.823 0.038 0.000 1.012 2 V HN 0.585 nan 8.190 nan 0.000 0.452 3 F N 2.842 122.800 119.950 0.013 0.000 2.444 3 F HA 0.280 4.809 4.527 0.003 0.000 0.331 3 F C 1.267 177.039 175.800 -0.047 0.000 1.167 3 F CA -0.029 57.941 58.000 -0.049 0.000 1.262 3 F CB 0.700 39.620 39.000 -0.134 0.000 1.196 3 F HN 0.439 nan 8.300 nan 0.000 0.583 4 E N 1.697 121.962 120.200 0.110 0.000 2.319 4 E HA 0.160 4.513 4.350 0.004 0.000 0.268 4 E C 0.892 177.442 176.600 -0.084 0.000 1.050 4 E CA -0.538 55.886 56.400 0.040 0.000 0.878 4 E CB 1.063 30.774 29.700 0.018 0.000 1.066 4 E HN 0.603 nan 8.360 nan 0.000 0.406 5 R N 1.365 121.788 120.500 -0.128 0.000 2.122 5 R HA -0.208 4.134 4.340 0.004 0.000 0.236 5 R C 1.902 178.096 176.300 -0.177 0.000 1.129 5 R CA 2.531 58.469 56.100 -0.270 0.000 0.925 5 R CB -0.474 29.807 30.300 -0.031 0.000 0.850 5 R HN 0.626 nan 8.270 nan 0.000 0.431 6 c N 0.509 119.070 118.600 -0.065 0.000 2.435 6 c HA -0.035 4.537 4.570 0.004 0.000 0.279 6 c C 2.542 176.616 174.090 -0.027 0.000 1.321 6 c CA 0.686 56.993 56.329 -0.036 0.000 1.752 6 c CB -0.903 41.602 42.510 -0.010 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.678 120.880 120.200 0.003 0.000 2.085 7 E HA -0.250 4.102 4.350 0.004 0.000 0.194 7 E C 2.044 178.691 176.600 0.078 0.000 0.994 7 E CA 1.173 57.617 56.400 0.073 0.000 0.801 7 E CB -0.173 29.608 29.700 0.135 0.000 0.743 7 E HN 0.554 nan 8.360 nan 0.000 0.453 8 L N 0.718 121.919 121.223 -0.035 0.000 2.056 8 L HA -0.055 4.287 4.340 0.004 0.000 0.207 8 L C 2.266 178.987 176.870 -0.248 0.000 1.078 8 L CA 2.048 56.676 54.840 -0.352 0.000 0.749 8 L CB -0.612 41.058 42.059 -0.648 0.000 0.901 8 L HN 0.147 nan 8.230 nan 0.000 0.433 9 A N -0.199 122.526 122.820 -0.158 0.000 1.883 9 A HA -0.233 4.089 4.320 0.004 0.000 0.217 9 A C 2.420 179.972 177.584 -0.052 0.000 1.186 9 A CA 1.937 53.928 52.037 -0.078 0.000 0.624 9 A CB -0.568 18.413 19.000 -0.033 0.000 0.822 9 A HN 0.517 nan 8.150 nan 0.000 0.444 10 R N -1.020 119.458 120.500 -0.038 0.000 2.092 10 R HA -0.074 4.269 4.340 0.004 0.000 0.231 10 R C 2.283 178.566 176.300 -0.029 0.000 1.119 10 R CA 1.721 57.810 56.100 -0.018 0.000 0.970 10 R CB -0.750 29.550 30.300 -0.001 0.000 0.864 10 R HN 0.557 nan 8.270 nan 0.000 0.440 11 T N 1.893 116.421 114.554 -0.043 0.000 2.674 11 T HA -0.100 4.252 4.350 0.004 0.000 0.265 11 T C 1.939 176.580 174.700 -0.099 0.000 1.039 11 T CA 1.084 63.151 62.100 -0.054 0.000 1.150 11 T CB -0.220 68.613 68.868 -0.058 0.000 0.864 11 T HN 0.124 nan 8.240 nan 0.000 0.427 12 L N 0.627 121.764 121.223 -0.144 0.000 2.079 12 L HA -0.150 4.192 4.340 0.004 0.000 0.210 12 L C 2.709 179.514 176.870 -0.107 0.000 1.081 12 L CA 1.452 56.202 54.840 -0.150 0.000 0.752 12 L CB -0.521 41.452 42.059 -0.143 0.000 0.896 12 L HN 0.254 nan 8.230 nan 0.000 0.433 13 K N 0.425 120.790 120.400 -0.058 0.000 2.032 13 K HA -0.227 4.095 4.320 0.004 0.000 0.209 13 K C 2.302 178.884 176.600 -0.030 0.000 1.048 13 K CA 1.441 57.713 56.287 -0.025 0.000 0.927 13 K CB -0.045 32.453 32.500 -0.003 0.000 0.712 13 K HN 0.040 nan 8.250 nan 0.000 0.441 14 R N 0.181 120.660 120.500 -0.034 0.000 2.120 14 R HA -0.024 4.318 4.340 0.004 0.000 0.234 14 R C 1.700 177.974 176.300 -0.042 0.000 1.123 14 R CA 1.140 57.223 56.100 -0.028 0.000 0.975 14 R CB -0.051 30.237 30.300 -0.020 0.000 0.866 14 R HN 0.229 nan 8.270 nan 0.000 0.446 15 L N -0.488 120.692 121.223 -0.072 0.000 2.627 15 L HA 0.194 4.536 4.340 0.004 0.000 0.233 15 L C 0.861 177.657 176.870 -0.123 0.000 1.144 15 L CA 0.372 55.151 54.840 -0.101 0.000 0.892 15 L CB 0.299 42.279 42.059 -0.131 0.000 1.039 15 L HN 0.470 nan 8.230 nan 0.000 0.442 16 G N -0.218 108.534 108.800 -0.081 0.000 2.182 16 G HA2 -0.278 3.684 3.960 0.004 0.000 0.248 16 G HA3 -0.278 3.684 3.960 0.004 0.000 0.248 16 G C 0.746 175.615 174.900 -0.052 0.000 1.042 16 G CA 0.182 45.258 45.100 -0.041 0.000 0.775 16 G HN 0.168 nan 8.290 nan 0.000 0.501 17 M N -0.070 119.453 119.600 -0.127 0.000 2.514 17 M HA 0.128 4.610 4.480 0.004 0.000 0.258 17 M C 0.889 177.265 176.300 0.127 0.000 1.119 17 M CA 0.224 55.408 55.300 -0.193 0.000 1.111 17 M CB -0.387 31.859 32.600 -0.591 0.000 1.390 17 M HN 0.281 nan 8.290 nan 0.000 0.475 18 D N 1.214 121.686 120.400 0.120 0.000 2.349 18 D HA 0.296 4.939 4.640 0.004 0.000 0.266 18 D C 1.174 177.585 176.300 0.184 0.000 1.293 18 D CA 1.351 55.457 54.000 0.177 0.000 0.926 18 D CB 0.120 40.986 40.800 0.111 0.000 1.090 18 D HN 0.561 nan 8.370 nan 0.000 0.502 19 G N 3.519 112.452 108.800 0.221 0.000 2.157 19 G HA2 -0.331 3.631 3.960 0.004 0.000 0.248 19 G HA3 -0.331 3.631 3.960 0.004 0.000 0.248 19 G C 0.242 175.234 174.900 0.154 0.000 0.979 19 G CA 0.094 45.280 45.100 0.143 0.000 0.650 19 G HN 0.597 nan 8.290 nan 0.000 0.529 20 Y N 2.402 122.813 120.300 0.184 0.000 2.729 20 Y HA 0.331 4.884 4.550 0.004 0.000 0.331 20 Y C 1.560 177.540 175.900 0.134 0.000 1.208 20 Y CA 0.504 58.697 58.100 0.156 0.000 1.521 20 Y CB 0.346 38.905 38.460 0.165 0.000 1.233 20 Y HN 0.348 nan 8.280 nan 0.000 0.539 21 R N 4.151 124.343 120.500 -0.514 0.000 3.502 21 R HA -0.223 4.119 4.340 0.004 0.000 0.266 21 R C 1.014 177.232 176.300 -0.136 0.000 1.077 21 R CA 1.014 56.922 56.100 -0.321 0.000 0.718 21 R CB -2.161 27.983 30.300 -0.259 0.000 1.120 21 R HN 1.398 nan 8.270 nan 0.000 0.457 22 G N -0.639 108.106 108.800 -0.091 0.000 2.162 22 G HA2 -0.324 3.639 3.960 0.004 0.000 0.260 22 G HA3 -0.324 3.639 3.960 0.004 0.000 0.260 22 G C 0.240 175.104 174.900 -0.059 0.000 0.976 22 G CA 0.335 45.399 45.100 -0.060 0.000 0.655 22 G HN 0.423 nan 8.290 nan 0.000 0.533 23 I N 2.467 123.011 120.570 -0.042 0.000 2.312 23 I HA 0.413 4.585 4.170 0.004 0.000 0.290 23 I C 1.125 177.236 176.117 -0.011 0.000 1.008 23 I CA -0.294 60.910 61.300 -0.160 0.000 1.226 23 I CB 1.537 39.240 38.000 -0.494 0.000 1.371 23 I HN 0.307 nan 8.210 nan 0.000 0.468 24 S N 5.551 121.245 115.700 -0.011 0.000 2.584 24 S HA 0.089 4.561 4.470 0.004 0.000 0.270 24 S C 1.048 175.751 174.600 0.171 0.000 1.346 24 S CA -0.645 57.611 58.200 0.092 0.000 1.018 24 S CB 1.136 64.383 63.200 0.079 0.000 0.899 24 S HN 0.628 nan 8.310 nan 0.000 0.542 25 L N 2.563 123.926 121.223 0.233 0.000 2.043 25 L HA -0.056 4.287 4.340 0.004 0.000 0.212 25 L C 2.642 179.657 176.870 0.241 0.000 1.075 25 L CA 2.535 57.546 54.840 0.285 0.000 0.752 25 L CB -1.553 40.611 42.059 0.174 0.000 0.891 25 L HN 0.967 nan 8.230 nan 0.000 0.432 26 A N -0.821 122.108 122.820 0.181 0.000 1.978 26 A HA -0.225 4.097 4.320 0.004 0.000 0.220 26 A C 2.133 179.808 177.584 0.152 0.000 1.170 26 A CA 1.870 54.022 52.037 0.193 0.000 0.636 26 A CB -0.743 18.379 19.000 0.202 0.000 0.810 26 A HN 0.657 nan 8.150 nan 0.000 0.448 27 N N -1.073 117.695 118.700 0.112 0.000 2.135 27 N HA -0.161 4.581 4.740 0.004 0.000 0.186 27 N C 1.650 177.170 175.510 0.017 0.000 1.027 27 N CA 1.434 54.538 53.050 0.091 0.000 0.849 27 N CB -0.376 38.113 38.487 0.004 0.000 1.002 27 N HN 0.772 nan 8.380 nan 0.000 0.425 28 W N 1.445 122.758 121.300 0.022 0.000 2.358 28 W HA -0.030 4.631 4.660 0.003 0.000 0.303 28 W C 2.477 179.023 176.519 0.044 0.000 1.208 28 W CA 0.256 57.588 57.345 -0.022 0.000 1.274 28 W CB -0.195 29.242 29.460 -0.037 0.000 1.138 28 W HN 0.010 nan 8.180 nan 0.000 0.515 29 M N -0.662 119.088 119.600 0.251 0.000 2.065 29 M HA -0.231 4.251 4.480 0.004 0.000 0.259 29 M C 2.250 178.520 176.300 -0.049 0.000 1.069 29 M CA 1.432 56.819 55.300 0.145 0.000 1.110 29 M CB -2.030 30.666 32.600 0.160 0.000 1.328 29 M HN 0.216 nan 8.290 nan 0.000 0.405 30 c N 0.689 119.086 118.600 -0.339 0.000 2.413 30 c HA -0.188 4.384 4.570 0.004 0.000 0.276 30 c C 2.868 176.914 174.090 -0.074 0.000 1.236 30 c CA 1.138 57.084 56.329 -0.639 0.000 1.735 30 c CB -1.299 40.938 42.510 -0.456 0.000 2.031 30 c HN 0.548 nan 8.230 nan 0.000 0.474 31 L N 1.973 123.239 121.223 0.071 0.000 1.994 31 L HA 0.032 4.375 4.340 0.004 0.000 0.208 31 L C 2.658 179.577 176.870 0.082 0.000 1.071 31 L CA 2.727 57.625 54.840 0.097 0.000 0.745 31 L CB -1.004 41.026 42.059 -0.049 0.000 0.892 31 L HN 0.351 nan 8.230 nan 0.000 0.431 32 A N -0.634 122.271 122.820 0.140 0.000 1.933 32 A HA -0.229 4.093 4.320 0.004 0.000 0.218 32 A C 2.427 179.948 177.584 -0.105 0.000 1.175 32 A CA 1.862 53.934 52.037 0.058 0.000 0.628 32 A CB -0.688 18.366 19.000 0.089 0.000 0.814 32 A HN 0.460 nan 8.150 nan 0.000 0.444 33 K N -0.855 119.422 120.400 -0.205 0.000 2.002 33 K HA -0.194 4.128 4.320 0.004 0.000 0.209 33 K C 1.785 178.012 176.600 -0.622 0.000 1.048 33 K CA 1.841 57.679 56.287 -0.748 0.000 0.930 33 K CB -0.384 31.720 32.500 -0.660 0.000 0.714 33 K HN 0.695 nan 8.250 nan 0.000 0.438 34 W N 1.385 122.591 121.300 -0.157 0.000 2.518 34 W HA 0.003 4.664 4.660 0.001 0.000 0.273 34 W C 2.272 178.758 176.519 -0.054 0.000 1.247 34 W CA -0.048 57.244 57.345 -0.088 0.000 1.288 34 W CB 0.208 29.632 29.460 -0.059 0.000 1.107 34 W HN 0.129 nan 8.180 nan 0.000 0.586 35 E N -0.283 119.988 120.200 0.119 0.000 2.051 35 E HA -0.100 4.253 4.350 0.004 0.000 0.189 35 E C 1.916 178.542 176.600 0.044 0.000 0.979 35 E CA 1.777 58.241 56.400 0.107 0.000 0.803 35 E CB -0.442 29.316 29.700 0.096 0.000 0.761 35 E HN 0.293 nan 8.360 nan 0.000 0.451 36 S N -2.164 113.512 115.700 -0.040 0.000 2.787 36 S HA 0.337 4.809 4.470 0.004 0.000 0.255 36 S C 1.220 175.744 174.600 -0.126 0.000 1.051 36 S CA 0.419 58.588 58.200 -0.052 0.000 1.124 36 S CB 1.004 64.185 63.200 -0.031 0.000 1.104 36 S HN 0.241 nan 8.310 nan 0.000 0.623 37 G N 1.487 110.116 108.800 -0.285 0.000 2.221 37 G HA2 -0.330 3.632 3.960 0.004 0.000 0.265 37 G HA3 -0.330 3.632 3.960 0.004 0.000 0.265 37 G C 0.250 174.978 174.900 -0.287 0.000 1.041 37 G CA 0.047 44.901 45.100 -0.410 0.000 0.807 37 G HN 0.981 nan 8.290 nan 0.000 0.502 38 Y N -3.034 117.217 120.300 -0.080 0.000 3.929 38 Y HA -0.249 4.304 4.550 0.005 0.000 0.225 38 Y C 1.002 176.918 175.900 0.027 0.000 1.200 38 Y CA 0.427 58.496 58.100 -0.051 0.000 1.791 38 Y CB -1.685 36.781 38.460 0.009 0.000 1.561 38 Y HN 0.554 nan 8.280 nan 0.000 0.657 39 N N 1.212 119.968 118.700 0.094 0.000 2.437 39 N HA 0.183 4.926 4.740 0.004 0.000 0.259 39 N C 0.881 176.430 175.510 0.066 0.000 0.983 39 N CA 0.310 53.409 53.050 0.082 0.000 0.937 39 N CB 1.302 39.810 38.487 0.035 0.000 1.122 39 N HN 0.233 nan 8.380 nan 0.000 0.499 40 T N 0.892 115.503 114.554 0.096 0.000 3.035 40 T HA -0.097 4.255 4.350 0.004 0.000 0.268 40 T C 1.340 176.084 174.700 0.073 0.000 1.109 40 T CA 0.768 62.914 62.100 0.077 0.000 1.119 40 T CB -0.071 68.864 68.868 0.113 0.000 0.900 40 T HN 0.685 nan 8.240 nan 0.000 0.503 41 R N 1.196 121.734 120.500 0.064 0.000 2.334 41 R HA 0.599 4.941 4.340 0.004 0.000 0.216 41 R C 0.889 177.231 176.300 0.069 0.000 0.905 41 R CA -0.012 56.130 56.100 0.069 0.000 1.064 41 R CB -0.231 30.100 30.300 0.050 0.000 1.046 41 R HN 0.298 nan 8.270 nan 0.000 0.508 42 A N 1.778 124.633 122.820 0.057 0.000 2.540 42 A HA 0.260 4.582 4.320 0.004 0.000 0.239 42 A C 0.167 177.775 177.584 0.041 0.000 1.061 42 A CA 0.637 52.700 52.037 0.043 0.000 0.758 42 A CB 0.144 19.164 19.000 0.034 0.000 0.991 42 A HN 0.553 nan 8.150 nan 0.000 0.502 43 T N -0.233 114.322 114.554 0.002 0.000 2.933 43 T HA 0.610 4.962 4.350 0.004 0.000 0.305 43 T C -0.937 173.730 174.700 -0.055 0.000 1.092 43 T CA -0.831 61.217 62.100 -0.086 0.000 1.008 43 T CB 1.492 70.278 68.868 -0.137 0.000 1.102 43 T HN 0.779 nan 8.240 nan 0.000 0.469 44 N N 1.195 119.846 118.700 -0.083 0.000 2.500 44 N HA 0.370 5.112 4.740 0.004 0.000 0.291 44 N C -1.715 173.802 175.510 0.011 0.000 1.092 44 N CA -0.744 52.303 53.050 -0.005 0.000 0.890 44 N CB 1.408 39.907 38.487 0.019 0.000 1.466 44 N HN 0.812 nan 8.380 nan 0.000 0.507 45 Y N 3.062 123.321 120.300 -0.069 0.000 2.299 45 Y HA 0.437 4.988 4.550 0.003 0.000 0.326 45 Y C -0.513 175.377 175.900 -0.017 0.000 1.164 45 Y CA -0.392 57.677 58.100 -0.053 0.000 1.234 45 Y CB 0.824 39.262 38.460 -0.038 0.000 1.219 45 Y HN 0.489 nan 8.280 nan 0.000 0.497 46 N N 8.457 126.736 118.700 -0.702 0.000 2.707 46 N HA 0.181 4.923 4.740 0.004 0.000 0.235 46 N C -2.369 172.633 175.510 -0.848 0.000 1.028 46 N CA -1.439 51.294 53.050 -0.528 0.000 0.906 46 N CB 1.516 39.840 38.487 -0.271 0.000 1.131 46 N HN 0.547 nan 8.380 nan 0.000 0.509 47 P HA -0.125 nan 4.420 nan 0.000 0.216 47 P C 1.544 178.735 177.300 -0.183 0.000 1.150 47 P CA 1.085 63.989 63.100 -0.326 0.000 0.843 47 P CB 0.349 32.031 31.700 -0.030 0.000 0.787 48 G N 0.622 109.326 108.800 -0.161 0.000 2.476 48 G HA2 -0.254 3.709 3.960 0.004 0.000 0.218 48 G HA3 -0.254 3.709 3.960 0.004 0.000 0.218 48 G C 1.020 175.870 174.900 -0.084 0.000 1.164 48 G CA 1.555 46.601 45.100 -0.090 0.000 0.768 48 G HN 0.387 nan 8.290 nan 0.000 0.560 49 D N -2.017 118.307 120.400 -0.126 0.000 2.527 49 D HA 0.077 4.719 4.640 0.004 0.000 0.224 49 D C 1.022 177.269 176.300 -0.090 0.000 1.217 49 D CA -0.445 53.504 54.000 -0.086 0.000 0.819 49 D CB -0.214 40.545 40.800 -0.068 0.000 1.061 49 D HN 0.297 nan 8.370 nan 0.000 0.515 50 R N -0.072 120.339 120.500 -0.148 0.000 3.951 50 R HA -0.146 4.196 4.340 0.004 0.000 0.352 50 R C 0.006 176.323 176.300 0.029 0.000 1.178 50 R CA 1.030 57.115 56.100 -0.024 0.000 0.949 50 R CB -2.691 27.666 30.300 0.095 0.000 1.452 50 R HN 0.503 nan 8.270 nan 0.000 0.540 51 S N -1.019 114.618 115.700 -0.105 0.000 2.722 51 S HA 0.723 5.195 4.470 0.004 0.000 0.292 51 S C 0.165 174.769 174.600 0.006 0.000 1.135 51 S CA -0.551 57.645 58.200 -0.006 0.000 1.003 51 S CB 2.652 65.824 63.200 -0.047 0.000 1.067 51 S HN 0.093 nan 8.310 nan 0.000 0.546 52 T N 1.358 115.969 114.554 0.095 0.000 2.893 52 T HA 0.480 4.832 4.350 0.004 0.000 0.293 52 T C -1.705 172.952 174.700 -0.072 0.000 1.027 52 T CA -0.726 61.357 62.100 -0.027 0.000 0.988 52 T CB 1.398 70.177 68.868 -0.149 0.000 1.043 52 T HN 0.626 nan 8.240 nan 0.000 0.461 53 D N 1.713 122.030 120.400 -0.137 0.000 2.198 53 D HA 0.394 5.037 4.640 0.004 0.000 0.245 53 D C -0.911 175.306 176.300 -0.139 0.000 1.079 53 D CA 0.013 54.028 54.000 0.025 0.000 0.854 53 D CB 1.183 42.044 40.800 0.102 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.253 120.663 120.300 0.184 0.000 2.409 54 Y HA 0.492 5.045 4.550 0.005 0.000 0.343 54 Y C 1.140 177.130 175.900 0.149 0.000 0.973 54 Y CA -0.325 57.866 58.100 0.151 0.000 1.064 54 Y CB 2.216 40.762 38.460 0.143 0.000 1.207 54 Y HN 0.651 nan 8.280 nan 0.000 0.452 55 G N 1.917 110.870 108.800 0.255 0.000 2.642 55 G HA2 -0.313 3.649 3.960 0.004 0.000 0.231 55 G HA3 -0.313 3.649 3.960 0.004 0.000 0.231 55 G C 0.629 175.570 174.900 0.068 0.000 1.338 55 G CA 0.034 45.226 45.100 0.155 0.000 0.883 55 G HN 0.864 nan 8.290 nan 0.000 0.570 56 I N -0.487 120.046 120.570 -0.062 0.000 2.454 56 I HA 0.059 4.231 4.170 0.004 0.000 0.254 56 I C 1.984 177.913 176.117 -0.312 0.000 1.156 56 I CA 1.682 62.828 61.300 -0.257 0.000 1.433 56 I CB -0.141 37.572 38.000 -0.479 0.000 1.082 56 I HN 0.393 nan 8.210 nan 0.000 0.432 57 F N 0.275 120.255 119.950 0.051 0.000 2.664 57 F HA 0.198 4.728 4.527 0.004 0.000 0.303 57 F C 0.575 176.479 175.800 0.173 0.000 1.092 57 F CA -0.475 57.525 58.000 -0.001 0.000 1.305 57 F CB 0.258 39.246 39.000 -0.020 0.000 1.054 57 F HN -0.047 nan 8.300 nan 0.000 0.565 58 Q N 1.394 121.394 119.800 0.333 0.000 2.443 58 Q HA -0.204 4.138 4.340 0.004 0.000 0.337 58 Q C -0.286 176.013 176.000 0.499 0.000 1.401 58 Q CA 0.666 56.680 55.803 0.351 0.000 0.943 58 Q CB -1.838 27.071 28.738 0.286 0.000 1.177 58 Q HN 0.527 nan 8.270 nan 0.000 0.394 59 I N 1.062 121.930 120.570 0.496 0.000 2.496 59 I HA 0.062 4.234 4.170 0.004 0.000 0.285 59 I C 1.302 177.698 176.117 0.466 0.000 1.080 59 I CA 0.010 61.585 61.300 0.457 0.000 1.404 59 I CB 0.533 38.758 38.000 0.375 0.000 1.403 59 I HN 0.162 nan 8.210 nan 0.000 0.539 60 N N 3.933 122.924 118.700 0.484 0.000 2.514 60 N HA 0.004 4.746 4.740 0.004 0.000 0.277 60 N C 1.051 176.796 175.510 0.391 0.000 1.126 60 N CA -0.086 53.219 53.050 0.424 0.000 0.978 60 N CB 1.267 39.969 38.487 0.358 0.000 1.106 60 N HN 0.717 nan 8.380 nan 0.000 0.461 61 S N 3.403 119.280 115.700 0.295 0.000 2.481 61 S HA -0.110 4.362 4.470 0.004 0.000 0.231 61 S C 1.733 176.306 174.600 -0.045 0.000 0.996 61 S CA 0.417 58.731 58.200 0.190 0.000 0.942 61 S CB -0.022 63.349 63.200 0.287 0.000 0.768 61 S HN 0.701 nan 8.310 nan 0.000 0.520 62 R N -0.041 120.325 120.500 -0.223 0.000 2.115 62 R HA -0.035 4.307 4.340 0.004 0.000 0.230 62 R C 1.069 176.856 176.300 -0.855 0.000 1.111 62 R CA 1.596 57.329 56.100 -0.611 0.000 0.976 62 R CB -0.138 29.609 30.300 -0.922 0.000 0.870 62 R HN 0.653 nan 8.270 nan 0.000 0.445 63 Y N -3.722 116.371 120.300 -0.344 0.000 2.512 63 Y HA 0.153 4.705 4.550 0.003 0.000 0.268 63 Y C 1.131 176.545 175.900 -0.810 0.000 1.102 63 Y CA -0.584 57.069 58.100 -0.746 0.000 1.261 63 Y CB 0.157 37.750 38.460 -1.445 0.000 1.250 63 Y HN 0.010 nan 8.280 nan 0.000 0.506 64 W N -0.023 121.348 121.300 0.119 0.000 2.735 64 W HA 0.278 4.940 4.660 0.003 0.000 0.264 64 W C 0.521 177.048 176.519 0.014 0.000 1.233 64 W CA -0.110 57.269 57.345 0.056 0.000 1.408 64 W CB 0.229 29.736 29.460 0.079 0.000 1.038 64 W HN -0.013 nan 8.180 nan 0.000 0.603 65 c N -0.485 118.227 118.600 0.187 0.000 3.080 65 c HA 0.661 5.233 4.570 0.004 0.000 0.307 65 c C -0.528 173.570 174.090 0.014 0.000 1.311 65 c CA -1.372 55.003 56.329 0.076 0.000 1.533 65 c CB 0.951 43.479 42.510 0.030 0.000 1.970 65 c HN 0.157 nan 8.230 nan 0.000 0.467 66 N N 0.945 119.637 118.700 -0.012 0.000 2.426 66 N HA 0.468 5.210 4.740 0.004 0.000 0.275 66 N C 0.090 175.574 175.510 -0.044 0.000 1.019 66 N CA -0.052 52.988 53.050 -0.016 0.000 0.941 66 N CB 1.039 39.527 38.487 0.001 0.000 1.123 66 N HN 0.868 nan 8.380 nan 0.000 0.486 67 D N 1.872 122.268 120.400 -0.008 0.000 2.500 67 D HA 0.196 4.838 4.640 0.004 0.000 0.217 67 D C 1.196 177.518 176.300 0.038 0.000 1.159 67 D CA 0.302 54.309 54.000 0.013 0.000 0.828 67 D CB -0.348 40.511 40.800 0.099 0.000 1.039 67 D HN 0.680 nan 8.370 nan 0.000 0.512 68 G N 2.190 111.004 108.800 0.024 0.000 2.412 68 G HA2 -0.466 3.497 3.960 0.004 0.000 0.252 68 G HA3 -0.466 3.497 3.960 0.004 0.000 0.252 68 G C 1.073 175.990 174.900 0.029 0.000 1.038 68 G CA 0.995 46.108 45.100 0.021 0.000 0.628 68 G HN 0.629 nan 8.290 nan 0.000 0.531 69 K N 0.187 120.617 120.400 0.050 0.000 2.374 69 K HA 0.347 4.669 4.320 0.004 0.000 0.196 69 K C 0.123 176.762 176.600 0.065 0.000 1.023 69 K CA 0.617 56.936 56.287 0.054 0.000 1.103 69 K CB 0.314 32.851 32.500 0.062 0.000 0.848 69 K HN 0.249 nan 8.250 nan 0.000 0.528 70 T N 4.378 118.965 114.554 0.054 0.000 2.767 70 T HA 0.283 4.635 4.350 0.004 0.000 0.288 70 T C -2.550 172.147 174.700 -0.004 0.000 0.963 70 T CA -1.563 60.557 62.100 0.034 0.000 1.019 70 T CB 1.367 70.245 68.868 0.016 0.000 0.923 70 T HN 0.121 nan 8.240 nan 0.000 0.468 71 P HA 0.290 nan 4.420 nan 0.000 0.275 71 P C 0.927 178.198 177.300 -0.049 0.000 1.227 71 P CA 0.005 63.093 63.100 -0.019 0.000 0.781 71 P CB 0.413 32.107 31.700 -0.009 0.000 0.906 72 G N 1.413 110.186 108.800 -0.045 0.000 2.258 72 G HA2 -0.119 3.843 3.960 0.004 0.000 0.274 72 G HA3 -0.119 3.843 3.960 0.004 0.000 0.274 72 G C 0.448 175.292 174.900 -0.093 0.000 1.021 72 G CA 0.224 45.290 45.100 -0.056 0.000 0.798 72 G HN 0.894 nan 8.290 nan 0.000 0.507 73 A N -1.283 121.474 122.820 -0.105 0.000 2.271 73 A HA 0.921 5.243 4.320 0.004 0.000 0.288 73 A C 0.736 178.249 177.584 -0.119 0.000 1.094 73 A CA 0.204 52.144 52.037 -0.161 0.000 0.828 73 A CB 1.284 20.195 19.000 -0.148 0.000 1.091 73 A HN 1.810 nan 8.150 nan 0.000 0.493 74 V N -1.313 118.507 119.914 -0.156 0.000 3.158 74 V HA 0.763 4.886 4.120 0.004 0.000 0.315 74 V C -0.344 175.688 176.094 -0.103 0.000 1.148 74 V CA -0.814 61.424 62.300 -0.104 0.000 1.042 74 V CB 2.016 33.781 31.823 -0.097 0.000 1.101 74 V HN 0.848 nan 8.190 nan 0.000 0.448 75 N N 0.081 118.747 118.700 -0.055 0.000 2.733 75 N HA 0.500 5.243 4.740 0.004 0.000 0.271 75 N C 0.601 176.067 175.510 -0.074 0.000 1.720 75 N CA 0.207 53.244 53.050 -0.021 0.000 0.803 75 N CB 0.917 39.427 38.487 0.038 0.000 1.208 75 N HN 1.008 nan 8.380 nan 0.000 0.498 76 A N 0.050 122.792 122.820 -0.130 0.000 1.978 76 A HA -0.140 4.182 4.320 0.004 0.000 0.220 76 A C 1.893 179.280 177.584 -0.329 0.000 1.170 76 A CA 1.426 53.350 52.037 -0.189 0.000 0.636 76 A CB -0.641 18.292 19.000 -0.112 0.000 0.810 76 A HN 0.649 nan 8.150 nan 0.000 0.448 77 c N -1.766 116.800 118.600 -0.057 0.000 2.562 77 c HA 0.199 4.772 4.570 0.004 0.000 0.266 77 c C 0.652 174.676 174.090 -0.110 0.000 1.382 77 c CA 0.239 56.529 56.329 -0.066 0.000 1.742 77 c CB -2.113 40.458 42.510 0.102 0.000 1.812 77 c HN 0.805 nan 8.230 nan 0.000 0.559 78 H N -1.004 118.118 119.070 0.087 0.000 2.748 78 H HA -0.135 4.423 4.556 0.004 0.000 0.322 78 H C -0.421 174.931 175.328 0.039 0.000 1.208 78 H CA 0.157 56.235 56.048 0.050 0.000 1.151 78 H CB -1.756 28.031 29.762 0.042 0.000 1.505 78 H HN 0.467 nan 8.280 nan 0.000 0.429 79 L N -0.310 120.980 121.223 0.112 0.000 2.415 79 L HA 0.454 4.796 4.340 0.004 0.000 0.256 79 L C 0.279 177.163 176.870 0.023 0.000 1.010 79 L CA -0.982 53.897 54.840 0.064 0.000 0.826 79 L CB 2.176 44.266 42.059 0.051 0.000 1.405 79 L HN 0.208 nan 8.230 nan 0.000 0.410 80 S N -0.532 115.167 115.700 -0.002 0.000 2.565 80 S HA 0.085 4.557 4.470 0.004 0.000 0.276 80 S C 1.069 175.604 174.600 -0.108 0.000 1.326 80 S CA -0.648 57.526 58.200 -0.044 0.000 1.045 80 S CB 1.022 64.201 63.200 -0.035 0.000 0.918 80 S HN 0.696 nan 8.310 nan 0.000 0.505 81 c N 3.485 121.948 118.600 -0.228 0.000 2.410 81 c HA -0.032 4.540 4.570 0.004 0.000 0.281 81 c C 3.051 176.908 174.090 -0.388 0.000 1.318 81 c CA 1.058 57.085 56.329 -0.502 0.000 1.776 81 c CB -1.888 39.917 42.510 -1.176 0.000 1.942 81 c HN 1.010 nan 8.230 nan 0.000 0.508 82 S N 0.977 116.552 115.700 -0.208 0.000 2.402 82 S HA -0.183 4.289 4.470 0.004 0.000 0.233 82 S C 2.022 176.604 174.600 -0.030 0.000 1.030 82 S CA 1.548 59.703 58.200 -0.074 0.000 1.003 82 S CB -0.273 62.908 63.200 -0.031 0.000 0.813 82 S HN 0.661 nan 8.310 nan 0.000 0.477 83 A N 0.880 123.679 122.820 -0.036 0.000 2.076 83 A HA 0.069 4.391 4.320 0.004 0.000 0.220 83 A C 1.882 179.481 177.584 0.025 0.000 1.160 83 A CA 1.172 53.210 52.037 0.001 0.000 0.653 83 A CB -0.548 18.456 19.000 0.007 0.000 0.801 83 A HN 0.616 nan 8.150 nan 0.000 0.455 84 L N -0.976 120.262 121.223 0.026 0.000 2.612 84 L HA 0.175 4.517 4.340 0.004 0.000 0.230 84 L C 0.947 177.889 176.870 0.120 0.000 1.140 84 L CA 0.047 54.940 54.840 0.088 0.000 0.896 84 L CB -0.064 42.073 42.059 0.129 0.000 1.065 84 L HN 0.317 nan 8.230 nan 0.000 0.447 85 L N -1.021 120.260 121.223 0.097 0.000 2.857 85 L HA 0.219 4.562 4.340 0.004 0.000 0.249 85 L C 0.559 177.472 176.870 0.072 0.000 1.172 85 L CA -0.146 54.760 54.840 0.109 0.000 0.980 85 L CB 0.207 42.346 42.059 0.133 0.000 1.299 85 L HN 0.270 nan 8.230 nan 0.000 0.535 86 Q N 0.198 120.034 119.800 0.059 0.000 2.368 86 Q HA 0.026 4.368 4.340 0.004 0.000 0.237 86 Q C 0.197 176.228 176.000 0.052 0.000 0.987 86 Q CA -0.422 55.408 55.803 0.045 0.000 0.896 86 Q CB 1.266 30.027 28.738 0.037 0.000 1.241 86 Q HN 0.025 nan 8.270 nan 0.000 0.485 87 D N 0.259 120.679 120.400 0.033 0.000 2.178 87 D HA -0.107 4.535 4.640 0.004 0.000 0.202 87 D C 0.220 176.561 176.300 0.068 0.000 0.974 87 D CA 0.937 54.950 54.000 0.022 0.000 0.841 87 D CB 0.034 40.813 40.800 -0.034 0.000 0.953 87 D HN 0.375 nan 8.370 nan 0.000 0.478 88 N N 1.279 120.013 118.700 0.056 0.000 2.430 88 N HA 0.015 4.757 4.740 0.004 0.000 0.265 88 N C 0.867 176.424 175.510 0.077 0.000 1.100 88 N CA -0.095 52.998 53.050 0.071 0.000 0.961 88 N CB 0.892 39.403 38.487 0.039 0.000 1.075 88 N HN 0.113 nan 8.380 nan 0.000 0.478 89 I N 1.413 122.037 120.570 0.090 0.000 3.810 89 I HA 0.202 4.375 4.170 0.004 0.000 0.322 89 I C 1.525 177.648 176.117 0.011 0.000 1.288 89 I CA -0.315 61.006 61.300 0.035 0.000 1.143 89 I CB 0.019 37.995 38.000 -0.041 0.000 1.012 89 I HN 0.343 nan 8.210 nan 0.000 0.423 90 A N 2.019 124.845 122.820 0.010 0.000 1.892 90 A HA -0.223 4.099 4.320 0.004 0.000 0.218 90 A C 1.946 179.523 177.584 -0.011 0.000 1.188 90 A CA 2.295 54.324 52.037 -0.013 0.000 0.631 90 A CB -0.577 18.419 19.000 -0.007 0.000 0.822 90 A HN 0.523 nan 8.150 nan 0.000 0.447 91 D N -0.091 120.315 120.400 0.011 0.000 2.117 91 D HA -0.023 4.619 4.640 0.004 0.000 0.198 91 D C 2.267 178.587 176.300 0.032 0.000 0.982 91 D CA 1.432 55.443 54.000 0.018 0.000 0.828 91 D CB -0.476 40.341 40.800 0.028 0.000 0.967 91 D HN 0.438 nan 8.370 nan 0.000 0.464 92 A N 0.889 123.746 122.820 0.062 0.000 1.902 92 A HA -0.137 4.185 4.320 0.004 0.000 0.217 92 A C 2.563 180.228 177.584 0.134 0.000 1.181 92 A CA 1.158 53.277 52.037 0.136 0.000 0.623 92 A CB -0.757 18.335 19.000 0.153 0.000 0.818 92 A HN 0.135 nan 8.150 nan 0.000 0.443 93 V N -0.243 119.704 119.914 0.055 0.000 2.307 93 V HA -0.232 3.890 4.120 0.004 0.000 0.245 93 V C 3.062 179.019 176.094 -0.228 0.000 1.045 93 V CA 1.906 64.139 62.300 -0.112 0.000 1.024 93 V CB -1.140 30.593 31.823 -0.151 0.000 0.651 93 V HN 0.618 nan 8.190 nan 0.000 0.449 94 A N -1.319 121.417 122.820 -0.140 0.000 1.933 94 A HA -0.295 4.027 4.320 0.004 0.000 0.218 94 A C 2.397 179.907 177.584 -0.124 0.000 1.175 94 A CA 2.143 54.094 52.037 -0.143 0.000 0.628 94 A CB -1.096 17.862 19.000 -0.070 0.000 0.814 94 A HN 0.618 nan 8.150 nan 0.000 0.444 95 c N -0.997 117.560 118.600 -0.072 0.000 2.466 95 c HA 0.213 4.785 4.570 0.004 0.000 0.278 95 c C 3.174 177.180 174.090 -0.140 0.000 1.288 95 c CA 0.983 57.282 56.329 -0.049 0.000 1.722 95 c CB -1.263 41.268 42.510 0.035 0.000 2.017 95 c HN 0.683 nan 8.230 nan 0.000 0.488 96 A N 0.452 123.171 122.820 -0.167 0.000 1.940 96 A HA -0.204 4.118 4.320 0.004 0.000 0.219 96 A C 2.181 179.657 177.584 -0.180 0.000 1.176 96 A CA 1.936 53.845 52.037 -0.214 0.000 0.631 96 A CB -0.582 18.001 19.000 -0.695 0.000 0.814 96 A HN 0.770 nan 8.150 nan 0.000 0.446 97 K N -0.953 119.253 120.400 -0.324 0.000 2.057 97 K HA -0.173 4.150 4.320 0.004 0.000 0.207 97 K C 2.322 178.905 176.600 -0.028 0.000 1.049 97 K CA 1.534 57.636 56.287 -0.308 0.000 0.931 97 K CB -0.146 31.934 32.500 -0.700 0.000 0.714 97 K HN 0.380 nan 8.250 nan 0.000 0.440 98 R N 1.367 121.818 120.500 -0.082 0.000 2.081 98 R HA -0.111 4.231 4.340 0.004 0.000 0.235 98 R C 1.878 178.107 176.300 -0.119 0.000 1.131 98 R CA 1.424 57.513 56.100 -0.017 0.000 0.960 98 R CB -0.775 29.536 30.300 0.019 0.000 0.856 98 R HN -0.037 nan 8.270 nan 0.000 0.436 99 V N 0.807 120.444 119.914 -0.462 0.000 2.287 99 V HA -0.248 3.874 4.120 0.004 0.000 0.248 99 V C 2.253 178.146 176.094 -0.335 0.000 1.053 99 V CA 1.917 63.665 62.300 -0.919 0.000 1.027 99 V CB -0.701 30.397 31.823 -1.209 0.000 0.646 99 V HN 0.488 nan 8.190 nan 0.000 0.447 100 V N -1.590 118.280 119.914 -0.073 0.000 3.510 100 V HA 0.007 4.129 4.120 0.004 0.000 0.270 100 V C 2.119 178.241 176.094 0.046 0.000 1.201 100 V CA 1.144 63.462 62.300 0.029 0.000 1.166 100 V CB -0.994 30.931 31.823 0.169 0.000 0.825 100 V HN 0.425 nan 8.190 nan 0.000 0.484 101 R N 0.382 120.925 120.500 0.071 0.000 2.276 101 R HA 0.094 4.436 4.340 0.004 0.000 0.203 101 R C 0.196 176.520 176.300 0.040 0.000 1.017 101 R CA 0.424 56.565 56.100 0.069 0.000 1.010 101 R CB -0.122 30.241 30.300 0.105 0.000 0.900 101 R HN 0.531 nan 8.270 nan 0.000 0.469 102 D N 0.044 120.468 120.400 0.040 0.000 2.354 102 D HA 0.069 4.711 4.640 0.004 0.000 0.247 102 D C -1.416 174.877 176.300 -0.012 0.000 1.138 102 D CA -2.008 52.014 54.000 0.036 0.000 0.958 102 D CB 0.811 41.665 40.800 0.089 0.000 1.144 102 D HN -0.199 nan 8.370 nan 0.000 0.458 103 P HA -0.173 nan 4.420 nan 0.000 0.216 103 P C 0.931 178.200 177.300 -0.052 0.000 1.150 103 P CA 1.386 64.465 63.100 -0.035 0.000 0.843 103 P CB 0.223 31.905 31.700 -0.030 0.000 0.787 104 Q N -0.930 118.834 119.800 -0.061 0.000 2.291 104 Q HA 0.022 4.364 4.340 0.004 0.000 0.206 104 Q C 1.465 177.395 176.000 -0.116 0.000 0.976 104 Q CA 0.813 56.569 55.803 -0.078 0.000 0.875 104 Q CB -0.567 28.120 28.738 -0.085 0.000 0.927 104 Q HN 0.270 nan 8.270 nan 0.000 0.450 105 G N 1.348 110.077 108.800 -0.118 0.000 2.566 105 G HA2 -0.376 3.586 3.960 0.004 0.000 0.280 105 G HA3 -0.376 3.586 3.960 0.004 0.000 0.280 105 G C 0.501 175.275 174.900 -0.209 0.000 1.225 105 G CA 0.171 45.178 45.100 -0.155 0.000 0.966 105 G HN 0.353 nan 8.290 nan 0.000 0.560 106 I N 1.611 121.960 120.570 -0.368 0.000 2.700 106 I HA 0.014 4.187 4.170 0.004 0.000 0.261 106 I C 2.616 178.520 176.117 -0.355 0.000 1.219 106 I CA 1.798 62.795 61.300 -0.505 0.000 1.463 106 I CB -0.247 37.027 38.000 -1.211 0.000 1.092 106 I HN 0.488 nan 8.210 nan 0.000 0.452 107 R N 0.222 120.552 120.500 -0.284 0.000 2.285 107 R HA -0.005 4.338 4.340 0.004 0.000 0.213 107 R C 2.209 178.531 176.300 0.036 0.000 1.068 107 R CA 0.784 56.879 56.100 -0.009 0.000 1.004 107 R CB -0.419 29.890 30.300 0.016 0.000 0.873 107 R HN 0.447 nan 8.270 nan 0.000 0.467 108 A N 0.520 123.293 122.820 -0.079 0.000 2.076 108 A HA -0.129 4.193 4.320 0.004 0.000 0.220 108 A C 0.321 177.803 177.584 -0.170 0.000 1.160 108 A CA 0.629 52.542 52.037 -0.205 0.000 0.653 108 A CB -0.138 18.590 19.000 -0.453 0.000 0.801 108 A HN 0.285 nan 8.150 nan 0.000 0.455 109 W N -0.485 120.834 121.300 0.031 0.000 2.316 109 W HA 0.362 5.024 4.660 0.003 0.000 0.308 109 W C 1.016 177.621 176.519 0.143 0.000 1.106 109 W CA -0.727 56.678 57.345 0.100 0.000 1.262 109 W CB 1.344 30.873 29.460 0.114 0.000 1.233 109 W HN 0.004 nan 8.180 nan 0.000 0.447 110 V N 4.867 124.956 119.914 0.291 0.000 2.626 110 V HA -0.254 3.868 4.120 0.004 0.000 0.252 110 V C 2.021 178.230 176.094 0.193 0.000 1.067 110 V CA 2.683 65.106 62.300 0.204 0.000 1.081 110 V CB -0.313 31.586 31.823 0.126 0.000 0.686 110 V HN 0.635 nan 8.190 nan 0.000 0.468 111 A N -1.093 121.867 122.820 0.233 0.000 1.972 111 A HA -0.269 4.053 4.320 0.004 0.000 0.219 111 A C 1.902 179.549 177.584 0.105 0.000 1.169 111 A CA 1.832 53.952 52.037 0.139 0.000 0.635 111 A CB -0.994 18.118 19.000 0.186 0.000 0.810 111 A HN 0.858 nan 8.150 nan 0.000 0.446 112 W N 0.758 122.097 121.300 0.065 0.000 2.358 112 W HA -0.178 4.484 4.660 0.004 0.000 0.303 112 W C 2.354 178.852 176.519 -0.035 0.000 1.208 112 W CA 1.986 59.331 57.345 -0.001 0.000 1.274 112 W CB -0.103 29.366 29.460 0.015 0.000 1.138 112 W HN 0.252 nan 8.180 nan 0.000 0.515 113 R N -0.104 120.472 120.500 0.127 0.000 2.073 113 R HA -0.165 4.177 4.340 0.004 0.000 0.234 113 R C 1.925 178.090 176.300 -0.224 0.000 1.134 113 R CA 1.690 57.746 56.100 -0.074 0.000 0.952 113 R CB -0.830 29.524 30.300 0.090 0.000 0.850 113 R HN 0.224 nan 8.270 nan 0.000 0.433 114 N N 0.425 119.028 118.700 -0.162 0.000 2.142 114 N HA -0.113 4.630 4.740 0.004 0.000 0.186 114 N C 1.547 176.850 175.510 -0.345 0.000 1.023 114 N CA 1.224 54.145 53.050 -0.215 0.000 0.852 114 N CB -0.041 38.341 38.487 -0.175 0.000 0.998 114 N HN 0.214 nan 8.380 nan 0.000 0.424 115 R N -0.920 119.310 120.500 -0.450 0.000 2.335 115 R HA 0.308 4.650 4.340 0.004 0.000 0.210 115 R C 1.057 177.056 176.300 -0.502 0.000 0.892 115 R CA 0.177 55.903 56.100 -0.624 0.000 1.048 115 R CB 0.169 29.799 30.300 -1.117 0.000 1.067 115 R HN 0.274 nan 8.270 nan 0.000 0.524 116 c N -0.079 118.151 118.600 -0.616 0.000 3.095 116 c HA 0.165 4.737 4.570 0.004 0.000 0.472 116 c C 1.197 174.773 174.090 -0.856 0.000 1.348 116 c CA -0.458 55.468 56.329 -0.672 0.000 2.206 116 c CB 0.175 42.159 42.510 -0.877 0.000 3.088 116 c HN 0.391 nan 8.230 nan 0.000 0.599 117 Q N 2.148 121.197 119.800 -1.253 0.000 2.300 117 Q HA 0.040 4.382 4.340 0.004 0.000 0.280 117 Q C -0.067 175.678 176.000 -0.425 0.000 1.033 117 Q CA 0.889 56.083 55.803 -1.015 0.000 0.903 117 Q CB -0.085 28.072 28.738 -0.968 0.000 1.195 117 Q HN 0.653 nan 8.270 nan 0.000 0.386 118 N N 1.545 120.102 118.700 -0.237 0.000 2.714 118 N HA -0.212 4.530 4.740 0.004 0.000 0.250 118 N C -1.105 174.341 175.510 -0.107 0.000 1.117 118 N CA 0.598 53.577 53.050 -0.119 0.000 0.719 118 N CB -0.285 38.145 38.487 -0.095 0.000 1.081 118 N HN 0.545 nan 8.380 nan 0.000 0.557 119 R N 0.402 120.833 120.500 -0.114 0.000 2.828 119 R HA 0.293 4.636 4.340 0.004 0.000 0.264 119 R C -0.494 175.806 176.300 -0.001 0.000 1.022 119 R CA -0.773 55.291 56.100 -0.061 0.000 1.021 119 R CB 0.596 30.862 30.300 -0.057 0.000 1.163 119 R HN 0.002 nan 8.270 nan 0.000 0.494 120 D N 1.765 122.177 120.400 0.019 0.000 2.374 120 D HA 0.049 4.691 4.640 0.004 0.000 0.240 120 D C 0.915 177.272 176.300 0.094 0.000 1.229 120 D CA -0.193 53.831 54.000 0.041 0.000 0.895 120 D CB 0.713 41.525 40.800 0.019 0.000 1.046 120 D HN 0.359 nan 8.370 nan 0.000 0.498 121 V N 1.947 121.950 119.914 0.147 0.000 3.596 121 V HA 0.172 4.294 4.120 0.004 0.000 0.289 121 V C 1.884 178.146 176.094 0.280 0.000 1.336 121 V CA -0.005 62.484 62.300 0.315 0.000 1.137 121 V CB -0.530 31.475 31.823 0.303 0.000 0.966 121 V HN 0.307 nan 8.190 nan 0.000 0.428 122 R N 1.850 122.431 120.500 0.135 0.000 2.127 122 R HA -0.233 4.109 4.340 0.004 0.000 0.238 122 R C 2.403 178.738 176.300 0.058 0.000 1.134 122 R CA 2.134 58.291 56.100 0.095 0.000 0.975 122 R CB -0.489 29.843 30.300 0.052 0.000 0.865 122 R HN 0.881 nan 8.270 nan 0.000 0.447 123 Q N -0.012 119.767 119.800 -0.035 0.000 2.133 123 Q HA -0.249 4.093 4.340 0.004 0.000 0.208 123 Q C 1.328 177.229 176.000 -0.164 0.000 0.991 123 Q CA 1.998 57.701 55.803 -0.167 0.000 0.867 123 Q CB -0.740 27.784 28.738 -0.356 0.000 0.911 123 Q HN 0.446 nan 8.270 nan 0.000 0.417 124 Y N 1.045 121.396 120.300 0.084 0.000 2.333 124 Y HA -0.078 4.474 4.550 0.003 0.000 0.290 124 Y C 2.220 178.159 175.900 0.066 0.000 1.144 124 Y CA 1.143 59.301 58.100 0.098 0.000 1.228 124 Y CB 0.128 38.671 38.460 0.138 0.000 0.985 124 Y HN 0.263 nan 8.280 nan 0.000 0.542 125 V N -1.869 118.150 119.914 0.175 0.000 3.477 125 V HA 0.133 4.255 4.120 0.004 0.000 0.297 125 V C 0.449 176.580 176.094 0.061 0.000 1.433 125 V CA -0.498 61.867 62.300 0.108 0.000 1.052 125 V CB -0.824 31.066 31.823 0.112 0.000 0.895 125 V HN 0.309 nan 8.190 nan 0.000 0.438 126 Q N 1.538 121.364 119.800 0.044 0.000 2.286 126 Q HA 0.406 4.748 4.340 0.004 0.000 0.290 126 Q C 1.018 177.029 176.000 0.017 0.000 1.049 126 Q CA 0.641 56.458 55.803 0.023 0.000 0.923 126 Q CB 0.457 29.198 28.738 0.006 0.000 1.183 126 Q HN 1.053 nan 8.270 nan 0.000 0.383 127 G N 2.222 111.032 108.800 0.016 0.000 2.166 127 G HA2 -0.316 3.646 3.960 0.004 0.000 0.260 127 G HA3 -0.316 3.646 3.960 0.004 0.000 0.260 127 G C 0.424 175.332 174.900 0.012 0.000 0.986 127 G CA 0.165 45.272 45.100 0.012 0.000 0.683 127 G HN 0.776 nan 8.290 nan 0.000 0.527 128 c N 0.103 118.712 118.600 0.016 0.000 2.618 128 c HA 0.535 5.107 4.570 0.004 0.000 0.264 128 c C 2.315 176.412 174.090 0.012 0.000 1.334 128 c CA 0.517 56.853 56.329 0.012 0.000 1.731 128 c CB -0.922 41.595 42.510 0.012 0.000 1.852 128 c HN 2.054 nan 8.230 nan 0.000 0.566 129 G N 1.289 110.098 108.800 0.015 0.000 2.176 129 G HA2 -0.162 3.800 3.960 0.004 0.000 0.252 129 G HA3 -0.162 3.800 3.960 0.004 0.000 0.252 129 G C 0.046 174.956 174.900 0.016 0.000 1.024 129 G CA 0.597 45.706 45.100 0.014 0.000 0.755 129 G HN 0.906 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556