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 2gyb_1_H DATA FIRST_RESID 2 DATA SEQUENCE MQDPIADMLT RIRNGQAANK AAVTMPSSKL KVAIANVLKE EGFIEDFKVE DATA SEQUENCE GDTKPELELT LKYFQGKAVV ESIQRVSRPG LRIYKRKDEL PKVMAGLGIA DATA SEQUENCE VVSTSKGVMT DRAARQAGLG GEIICYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.295 176.300 -0.008 0.000 1.140 2 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 2 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 3 Q N 0.234 120.028 119.800 -0.009 0.000 2.002 3 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 3 Q C -0.344 175.648 176.000 -0.015 0.000 0.988 3 Q CA 2.050 57.846 55.803 -0.011 0.000 0.843 3 Q CB -0.021 28.710 28.738 -0.012 0.000 0.908 3 Q HN 0.592 nan 8.270 nan 0.000 0.420 4 D N -1.235 119.155 120.400 -0.018 0.000 2.363 4 D HA 0.190 4.830 4.640 0.000 0.000 0.258 4 D C -2.210 174.076 176.300 -0.023 0.000 1.259 4 D CA -2.006 51.980 54.000 -0.023 0.000 0.921 4 D CB 1.340 42.122 40.800 -0.030 0.000 1.201 4 D HN -0.222 nan 8.370 nan 0.000 0.524 5 P HA -0.202 nan 4.420 nan 0.000 0.216 5 P C 1.518 178.802 177.300 -0.027 0.000 1.154 5 P CA 0.765 63.854 63.100 -0.019 0.000 0.865 5 P CB 0.219 31.910 31.700 -0.015 0.000 0.789 6 I N -0.574 119.975 120.570 -0.034 0.000 2.163 6 I HA -0.220 3.950 4.170 0.000 0.000 0.243 6 I C 2.242 178.330 176.117 -0.049 0.000 1.085 6 I CA 1.854 63.127 61.300 -0.045 0.000 1.347 6 I CB -1.991 35.977 38.000 -0.053 0.000 1.044 6 I HN -0.074 nan 8.210 nan 0.000 0.408 7 A N 0.608 123.400 122.820 -0.046 0.000 1.933 7 A HA -0.281 4.039 4.320 0.000 0.000 0.218 7 A C 2.112 179.675 177.584 -0.035 0.000 1.175 7 A CA 2.175 54.185 52.037 -0.044 0.000 0.628 7 A CB -0.852 18.125 19.000 -0.040 0.000 0.814 7 A HN 0.467 nan 8.150 nan 0.000 0.444 8 D N -0.728 119.655 120.400 -0.028 0.000 2.087 8 D HA -0.234 4.406 4.640 0.000 0.000 0.192 8 D C 1.997 178.284 176.300 -0.021 0.000 0.993 8 D CA 1.971 55.958 54.000 -0.020 0.000 0.828 8 D CB -0.272 40.519 40.800 -0.015 0.000 0.968 8 D HN 0.407 nan 8.370 nan 0.000 0.448 9 M N -0.048 119.537 119.600 -0.026 0.000 2.073 9 M HA -0.203 4.277 4.480 0.000 0.000 0.258 9 M C 2.298 178.577 176.300 -0.035 0.000 1.070 9 M CA 1.545 56.828 55.300 -0.028 0.000 1.103 9 M CB -0.360 32.218 32.600 -0.036 0.000 1.321 9 M HN 0.313 nan 8.290 nan 0.000 0.405 10 L N -0.280 120.915 121.223 -0.047 0.000 2.013 10 L HA -0.252 4.088 4.340 0.000 0.000 0.212 10 L C 2.048 178.893 176.870 -0.042 0.000 1.073 10 L CA 2.182 56.988 54.840 -0.057 0.000 0.753 10 L CB -0.566 41.453 42.059 -0.068 0.000 0.890 10 L HN 0.399 nan 8.230 nan 0.000 0.432 11 T N -0.463 114.073 114.554 -0.031 0.000 2.777 11 T HA -0.141 4.209 4.350 0.000 0.000 0.266 11 T C 1.842 176.537 174.700 -0.009 0.000 1.040 11 T CA 1.315 63.403 62.100 -0.019 0.000 1.141 11 T CB -0.206 68.653 68.868 -0.015 0.000 0.868 11 T HN 0.399 nan 8.240 nan 0.000 0.444 12 R N 0.452 120.947 120.500 -0.008 0.000 2.241 12 R HA 0.042 4.382 4.340 0.000 0.000 0.224 12 R C 1.770 178.074 176.300 0.008 0.000 1.101 12 R CA 0.712 56.814 56.100 0.002 0.000 0.995 12 R CB -0.201 30.101 30.300 0.003 0.000 0.870 12 R HN 0.355 nan 8.270 nan 0.000 0.463 13 I N -0.139 120.429 120.570 -0.004 0.000 2.731 13 I HA -0.069 4.101 4.170 0.000 0.000 0.260 13 I C 2.328 178.446 176.117 0.002 0.000 1.138 13 I CA 0.740 62.038 61.300 -0.003 0.000 1.461 13 I CB -0.857 37.126 38.000 -0.028 0.000 1.128 13 I HN 0.099 nan 8.210 nan 0.000 0.438 14 R N 1.404 121.899 120.500 -0.008 0.000 2.193 14 R HA -0.164 4.176 4.340 0.000 0.000 0.229 14 R C 1.987 178.301 176.300 0.023 0.000 1.110 14 R CA 1.188 57.287 56.100 -0.002 0.000 0.988 14 R CB -0.088 30.205 30.300 -0.013 0.000 0.871 14 R HN 0.346 nan 8.270 nan 0.000 0.458 15 N N 0.009 118.724 118.700 0.025 0.000 2.220 15 N HA -0.068 4.672 4.740 0.000 0.000 0.182 15 N C 1.757 177.301 175.510 0.057 0.000 1.023 15 N CA 1.415 54.486 53.050 0.034 0.000 0.856 15 N CB -0.297 38.204 38.487 0.023 0.000 0.997 15 N HN 0.288 nan 8.380 nan 0.000 0.429 16 G N 1.329 110.167 108.800 0.064 0.000 2.442 16 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 16 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 16 G C 1.516 176.522 174.900 0.178 0.000 1.141 16 G CA 1.257 46.416 45.100 0.098 0.000 0.763 16 G HN 0.679 nan 8.290 nan 0.000 0.554 17 Q N -0.031 119.880 119.800 0.184 0.000 2.167 17 Q HA 0.245 4.585 4.340 0.000 0.000 0.202 17 Q C 2.577 178.758 176.000 0.302 0.000 0.970 17 Q CA 1.315 57.318 55.803 0.334 0.000 0.855 17 Q CB -0.405 28.414 28.738 0.134 0.000 0.911 17 Q HN 0.342 nan 8.270 nan 0.000 0.438 18 A N 1.566 124.476 122.820 0.149 0.000 1.933 18 A HA 0.070 4.390 4.320 0.000 0.000 0.218 18 A C 2.251 179.870 177.584 0.059 0.000 1.175 18 A CA 1.490 53.583 52.037 0.093 0.000 0.628 18 A CB -0.609 18.425 19.000 0.057 0.000 0.814 18 A HN 0.537 nan 8.150 nan 0.000 0.444 19 A N -1.127 121.725 122.820 0.053 0.000 2.275 19 A HA 0.262 4.582 4.320 0.000 0.000 0.212 19 A C 0.550 178.109 177.584 -0.043 0.000 1.201 19 A CA 0.245 52.287 52.037 0.008 0.000 0.843 19 A CB -0.349 18.661 19.000 0.016 0.000 0.873 19 A HN 0.491 nan 8.150 nan 0.000 0.492 20 N N 0.239 118.903 118.700 -0.059 0.000 2.727 20 N HA -0.132 4.608 4.740 0.000 0.000 0.251 20 N C -0.791 174.610 175.510 -0.182 0.000 1.040 20 N CA 1.088 53.898 53.050 -0.399 0.000 0.712 20 N CB -1.078 37.082 38.487 -0.545 0.000 0.912 20 N HN 0.664 nan 8.380 nan 0.000 0.545 21 K N 0.111 120.559 120.400 0.081 0.000 2.174 21 K HA 0.483 4.803 4.320 0.000 0.000 0.275 21 K C 1.354 178.061 176.600 0.178 0.000 1.015 21 K CA 0.176 56.520 56.287 0.094 0.000 0.933 21 K CB 0.850 33.407 32.500 0.094 0.000 1.025 21 K HN 0.212 nan 8.250 nan 0.000 0.463 22 A N 2.495 125.385 122.820 0.117 0.000 1.858 22 A HA -0.007 4.313 4.320 0.000 0.000 0.216 22 A C 0.783 178.445 177.584 0.130 0.000 1.190 22 A CA 1.803 53.921 52.037 0.136 0.000 0.617 22 A CB -0.173 18.875 19.000 0.081 0.000 0.827 22 A HN 0.732 nan 8.150 nan 0.000 0.443 23 A N -2.088 120.790 122.820 0.096 0.000 2.515 23 A HA 0.650 4.970 4.320 0.000 0.000 0.296 23 A C -1.112 176.515 177.584 0.072 0.000 1.094 23 A CA -0.400 51.687 52.037 0.083 0.000 0.718 23 A CB 1.583 20.623 19.000 0.067 0.000 1.307 23 A HN 0.612 nan 8.150 nan 0.000 0.408 24 V N 0.863 120.816 119.914 0.066 0.000 2.841 24 V HA 0.633 4.753 4.120 0.000 0.000 0.310 24 V C 0.341 176.464 176.094 0.049 0.000 1.090 24 V CA -0.197 62.135 62.300 0.054 0.000 0.930 24 V CB 2.131 33.984 31.823 0.051 0.000 1.014 24 V HN 1.218 nan 8.190 nan 0.000 0.425 25 T N 1.558 116.136 114.554 0.040 0.000 2.874 25 T HA 0.816 5.166 4.350 0.000 0.000 0.281 25 T C -0.427 174.292 174.700 0.031 0.000 0.994 25 T CA -0.621 61.502 62.100 0.038 0.000 1.015 25 T CB 1.707 70.594 68.868 0.031 0.000 1.028 25 T HN 0.601 nan 8.240 nan 0.000 0.523 26 M N 2.434 122.053 119.600 0.032 0.000 2.342 26 M HA 0.301 4.781 4.480 0.000 0.000 0.276 26 M C -3.043 173.272 176.300 0.025 0.000 1.054 26 M CA -1.845 53.469 55.300 0.023 0.000 0.930 26 M CB 2.240 34.850 32.600 0.016 0.000 1.929 26 M HN 0.529 nan 8.290 nan 0.000 0.492 27 P HA 0.059 nan 4.420 nan 0.000 0.260 27 P C -0.274 177.039 177.300 0.021 0.000 1.185 27 P CA 0.467 63.578 63.100 0.018 0.000 0.763 27 P CB 0.129 31.836 31.700 0.011 0.000 0.776 28 S N 2.212 117.930 115.700 0.031 0.000 2.569 28 S HA 0.267 4.737 4.470 0.000 0.000 0.274 28 S C 0.533 175.148 174.600 0.026 0.000 1.353 28 S CA 0.253 58.477 58.200 0.039 0.000 1.023 28 S CB 0.044 63.272 63.200 0.047 0.000 0.876 28 S HN 0.713 nan 8.310 nan 0.000 0.540 29 S N -0.261 115.456 115.700 0.028 0.000 2.658 29 S HA 0.165 4.635 4.470 0.000 0.000 0.312 29 S C 0.290 174.901 174.600 0.018 0.000 1.006 29 S CA -0.767 57.444 58.200 0.017 0.000 0.855 29 S CB 0.589 63.792 63.200 0.005 0.000 1.053 29 S HN 0.762 nan 8.310 nan 0.000 0.455 30 K N 3.117 123.529 120.400 0.020 0.000 2.089 30 K HA -0.138 4.182 4.320 0.000 0.000 0.210 30 K C 1.726 178.331 176.600 0.007 0.000 1.048 30 K CA 1.789 58.089 56.287 0.021 0.000 0.926 30 K CB -0.178 32.333 32.500 0.018 0.000 0.714 30 K HN 0.602 nan 8.250 nan 0.000 0.448 31 L N 1.258 122.479 121.223 -0.002 0.000 2.017 31 L HA -0.180 4.160 4.340 0.000 0.000 0.208 31 L C 1.974 178.825 176.870 -0.033 0.000 1.073 31 L CA 1.821 56.652 54.840 -0.015 0.000 0.745 31 L CB -0.772 41.278 42.059 -0.014 0.000 0.894 31 L HN 0.203 nan 8.230 nan 0.000 0.432 32 K N -0.228 120.153 120.400 -0.032 0.000 2.032 32 K HA -0.134 4.186 4.320 0.000 0.000 0.209 32 K C 2.123 178.665 176.600 -0.097 0.000 1.048 32 K CA 1.428 57.682 56.287 -0.055 0.000 0.927 32 K CB -0.979 31.501 32.500 -0.033 0.000 0.712 32 K HN 0.272 nan 8.250 nan 0.000 0.441 33 V N 1.837 121.714 119.914 -0.061 0.000 2.332 33 V HA -0.258 3.862 4.120 0.000 0.000 0.248 33 V C 2.548 178.559 176.094 -0.138 0.000 1.055 33 V CA 1.988 64.232 62.300 -0.093 0.000 1.038 33 V CB -0.982 30.894 31.823 0.089 0.000 0.651 33 V HN 0.315 nan 8.190 nan 0.000 0.450 34 A N -0.093 122.690 122.820 -0.061 0.000 1.948 34 A HA -0.206 4.114 4.320 0.000 0.000 0.220 34 A C 2.181 179.714 177.584 -0.084 0.000 1.177 34 A CA 2.150 54.158 52.037 -0.048 0.000 0.636 34 A CB -0.535 18.451 19.000 -0.024 0.000 0.815 34 A HN 0.551 nan 8.150 nan 0.000 0.449 35 I N -0.543 119.962 120.570 -0.108 0.000 2.193 35 I HA -0.202 3.968 4.170 0.000 0.000 0.240 35 I C 2.918 178.936 176.117 -0.166 0.000 1.084 35 I CA 0.972 62.204 61.300 -0.112 0.000 1.365 35 I CB -0.516 37.421 38.000 -0.106 0.000 1.064 35 I HN 0.319 nan 8.210 nan 0.000 0.410 36 A N 0.956 123.602 122.820 -0.289 0.000 2.084 36 A HA -0.251 4.069 4.320 0.000 0.000 0.221 36 A C 1.931 179.250 177.584 -0.441 0.000 1.161 36 A CA 2.076 53.840 52.037 -0.455 0.000 0.653 36 A CB -1.176 17.308 19.000 -0.860 0.000 0.802 36 A HN 0.576 nan 8.150 nan 0.000 0.457 37 N N -0.803 117.712 118.700 -0.309 0.000 2.188 37 N HA -0.091 4.649 4.740 0.000 0.000 0.184 37 N C 1.577 177.068 175.510 -0.031 0.000 1.018 37 N CA 1.110 54.093 53.050 -0.112 0.000 0.858 37 N CB -0.120 38.349 38.487 -0.029 0.000 0.989 37 N HN 0.328 nan 8.380 nan 0.000 0.426 38 V N 1.506 121.404 119.914 -0.027 0.000 2.719 38 V HA -0.044 4.076 4.120 0.000 0.000 0.252 38 V C 1.830 177.977 176.094 0.088 0.000 1.065 38 V CA 0.831 63.148 62.300 0.029 0.000 1.086 38 V CB -0.267 31.579 31.823 0.039 0.000 0.700 38 V HN 0.255 nan 8.190 nan 0.000 0.467 39 L N 1.132 122.406 121.223 0.085 0.000 2.093 39 L HA -0.140 4.200 4.340 0.000 0.000 0.208 39 L C 2.572 179.521 176.870 0.131 0.000 1.085 39 L CA 2.622 57.590 54.840 0.214 0.000 0.755 39 L CB -1.414 40.699 42.059 0.089 0.000 0.904 39 L HN 0.579 nan 8.230 nan 0.000 0.435 40 K N -0.984 119.447 120.400 0.051 0.000 2.116 40 K HA -0.080 4.240 4.320 0.000 0.000 0.203 40 K C 1.655 178.258 176.600 0.006 0.000 1.052 40 K CA 0.617 56.934 56.287 0.049 0.000 0.952 40 K CB -0.115 32.453 32.500 0.114 0.000 0.729 40 K HN 0.101 nan 8.250 nan 0.000 0.446 41 E N 1.529 121.731 120.200 0.003 0.000 2.047 41 E HA -0.128 4.222 4.350 0.000 0.000 0.191 41 E C 2.040 178.586 176.600 -0.090 0.000 0.987 41 E CA 1.013 57.399 56.400 -0.024 0.000 0.799 41 E CB -0.066 29.632 29.700 -0.004 0.000 0.752 41 E HN 0.384 nan 8.360 nan 0.000 0.449 42 E N -0.265 119.857 120.200 -0.130 0.000 2.110 42 E HA -0.092 4.258 4.350 0.000 0.000 0.193 42 E C 1.197 177.505 176.600 -0.487 0.000 0.988 42 E CA 1.148 57.360 56.400 -0.313 0.000 0.804 42 E CB -0.011 29.452 29.700 -0.396 0.000 0.745 42 E HN 0.414 nan 8.360 nan 0.000 0.458 43 G N -0.056 108.497 108.800 -0.412 0.000 2.155 43 G HA2 -0.191 3.769 3.960 0.000 0.000 0.135 43 G HA3 -0.191 3.769 3.960 0.000 0.000 0.135 43 G C 0.388 175.082 174.900 -0.343 0.000 1.023 43 G CA 0.028 44.924 45.100 -0.340 0.000 0.688 43 G HN 0.154 nan 8.290 nan 0.000 0.499 44 F N 0.614 120.534 119.950 -0.050 0.000 2.569 44 F HA 0.440 4.967 4.527 0.000 0.000 0.295 44 F C 1.632 177.385 175.800 -0.078 0.000 1.115 44 F CA 0.628 58.589 58.000 -0.064 0.000 1.450 44 F CB 0.218 39.183 39.000 -0.057 0.000 1.107 44 F HN 0.455 nan 8.300 nan 0.000 0.563 45 I N -3.798 116.830 120.570 0.097 0.000 2.994 45 I HA 0.376 4.546 4.170 0.000 0.000 0.306 45 I C 0.880 177.020 176.117 0.039 0.000 1.195 45 I CA -0.824 60.504 61.300 0.048 0.000 1.001 45 I CB 2.078 40.114 38.000 0.059 0.000 1.244 45 I HN -0.125 nan 8.210 nan 0.000 0.437 46 E N 1.901 122.126 120.200 0.041 0.000 2.051 46 E HA -0.133 4.217 4.350 0.000 0.000 0.192 46 E C 0.044 176.692 176.600 0.080 0.000 0.991 46 E CA 2.147 58.576 56.400 0.048 0.000 0.799 46 E CB 0.330 30.061 29.700 0.053 0.000 0.748 46 E HN 0.878 nan 8.360 nan 0.000 0.449 47 D N -3.262 117.215 120.400 0.128 0.000 3.547 47 D HA 0.172 4.812 4.640 0.000 0.000 0.364 47 D C -1.750 174.762 176.300 0.353 0.000 1.541 47 D CA 0.031 54.170 54.000 0.232 0.000 0.860 47 D CB 0.047 40.923 40.800 0.128 0.000 1.458 47 D HN 0.065 nan 8.370 nan 0.000 0.531 48 F N -1.068 118.890 119.950 0.013 0.000 2.817 48 F HA 0.759 5.286 4.527 0.000 0.000 0.317 48 F C -1.876 173.931 175.800 0.012 0.000 1.168 48 F CA -0.938 57.070 58.000 0.013 0.000 0.911 48 F CB 0.884 39.892 39.000 0.013 0.000 1.337 48 F HN 0.488 nan 8.300 nan 0.000 0.464 49 K N 0.785 121.117 120.400 -0.113 0.000 2.557 49 K HA 0.623 4.943 4.320 0.000 0.000 0.261 49 K C -2.251 174.318 176.600 -0.052 0.000 0.932 49 K CA -1.134 55.024 56.287 -0.216 0.000 0.829 49 K CB 2.391 34.815 32.500 -0.126 0.000 1.358 49 K HN 0.907 nan 8.250 nan 0.000 0.430 50 V N 1.958 121.830 119.914 -0.070 0.000 2.439 50 V HA 0.213 4.333 4.120 0.000 0.000 0.271 50 V C -0.659 175.435 176.094 0.000 0.000 1.040 50 V CA 0.704 63.005 62.300 0.002 0.000 1.002 50 V CB 0.611 32.433 31.823 -0.002 0.000 1.000 50 V HN 0.914 nan 8.190 nan 0.000 0.477 51 E N 4.885 125.097 120.200 0.020 0.000 2.393 51 E HA 0.887 5.237 4.350 0.000 0.000 0.265 51 E C -0.366 176.244 176.600 0.018 0.000 0.941 51 E CA 0.072 56.480 56.400 0.014 0.000 0.801 51 E CB 2.153 31.864 29.700 0.019 0.000 1.313 51 E HN 1.278 nan 8.360 nan 0.000 0.435 52 G N 2.108 110.916 108.800 0.013 0.000 3.239 52 G HA2 -0.041 3.919 3.960 0.000 0.000 0.666 52 G HA3 -0.041 3.919 3.960 0.000 0.000 0.666 52 G C -0.134 174.771 174.900 0.009 0.000 1.313 52 G CA -0.157 44.950 45.100 0.013 0.000 1.001 52 G HN 0.471 nan 8.290 nan 0.000 0.573 53 D N 0.749 121.154 120.400 0.008 0.000 2.097 53 D HA -0.089 4.551 4.640 0.000 0.000 0.195 53 D C 2.015 178.318 176.300 0.006 0.000 0.989 53 D CA 2.190 56.194 54.000 0.006 0.000 0.827 53 D CB 0.359 41.163 40.800 0.006 0.000 0.966 53 D HN 0.570 nan 8.370 nan 0.000 0.456 54 T N -1.231 113.327 114.554 0.007 0.000 3.010 54 T HA 0.074 4.424 4.350 0.000 0.000 0.252 54 T C 0.109 174.814 174.700 0.008 0.000 0.963 54 T CA -0.193 61.911 62.100 0.007 0.000 0.952 54 T CB 0.490 69.361 68.868 0.006 0.000 1.182 54 T HN -0.143 nan 8.240 nan 0.000 0.495 55 K N 3.666 124.072 120.400 0.010 0.000 2.211 55 K HA 0.411 4.731 4.320 0.000 0.000 0.275 55 K C -2.730 173.880 176.600 0.015 0.000 1.024 55 K CA -2.175 54.120 56.287 0.012 0.000 0.887 55 K CB 1.479 33.986 32.500 0.011 0.000 1.084 55 K HN 0.255 nan 8.250 nan 0.000 0.463 56 P HA 0.029 nan 4.420 nan 0.000 0.271 56 P C -0.962 176.355 177.300 0.029 0.000 1.233 56 P CA 0.270 63.384 63.100 0.023 0.000 0.764 56 P CB 0.819 32.533 31.700 0.024 0.000 0.825 57 E N 2.298 122.519 120.200 0.035 0.000 2.378 57 E HA 0.552 4.902 4.350 0.000 0.000 0.265 57 E C -0.562 176.077 176.600 0.065 0.000 0.932 57 E CA -1.064 55.361 56.400 0.042 0.000 0.795 57 E CB 1.708 31.429 29.700 0.035 0.000 1.296 57 E HN 0.369 nan 8.360 nan 0.000 0.438 58 L N 2.111 123.382 121.223 0.079 0.000 2.457 58 L HA 0.274 4.614 4.340 0.000 0.000 0.252 58 L C -0.463 176.483 176.870 0.125 0.000 1.132 58 L CA -0.595 54.325 54.840 0.133 0.000 0.938 58 L CB 0.893 43.035 42.059 0.139 0.000 1.246 58 L HN 0.467 nan 8.230 nan 0.000 0.476 59 E N 2.704 122.968 120.200 0.106 0.000 2.271 59 E HA 0.055 4.405 4.350 0.000 0.000 0.255 59 E C -0.811 175.865 176.600 0.127 0.000 1.177 59 E CA -0.037 56.417 56.400 0.089 0.000 0.946 59 E CB 0.370 30.106 29.700 0.059 0.000 1.009 59 E HN 0.283 nan 8.360 nan 0.000 0.451 60 L N 4.800 126.091 121.223 0.114 0.000 2.265 60 L HA 0.323 4.663 4.340 0.000 0.000 0.288 60 L C -0.158 176.771 176.870 0.098 0.000 1.058 60 L CA 0.090 55.004 54.840 0.124 0.000 0.809 60 L CB 1.545 43.651 42.059 0.077 0.000 1.179 60 L HN 0.484 nan 8.230 nan 0.000 0.429 61 T N 6.112 120.729 114.554 0.106 0.000 2.891 61 T HA 0.453 4.803 4.350 0.000 0.000 0.315 61 T C -0.110 174.632 174.700 0.069 0.000 1.054 61 T CA -0.562 61.591 62.100 0.088 0.000 0.958 61 T CB -0.631 68.286 68.868 0.082 0.000 1.008 61 T HN 0.367 nan 8.240 nan 0.000 0.521 62 L N 5.196 126.455 121.223 0.060 0.000 2.436 62 L HA 0.515 4.855 4.340 0.000 0.000 0.265 62 L C 0.564 177.405 176.870 -0.047 0.000 1.168 62 L CA 0.099 54.917 54.840 -0.037 0.000 0.815 62 L CB 0.691 42.700 42.059 -0.083 0.000 1.109 62 L HN 0.624 nan 8.230 nan 0.000 0.462 63 K N 0.725 120.999 120.400 -0.209 0.000 2.385 63 K HA 0.738 5.058 4.320 0.000 0.000 0.248 63 K C -1.534 174.874 176.600 -0.320 0.000 0.955 63 K CA -0.871 55.367 56.287 -0.081 0.000 0.816 63 K CB 1.792 34.297 32.500 0.007 0.000 1.250 63 K HN 0.276 nan 8.250 nan 0.000 0.434 64 Y N 0.122 120.492 120.300 0.116 0.000 2.698 64 Y HA 0.680 5.230 4.550 -0.000 0.000 0.332 64 Y C -0.862 175.188 175.900 0.249 0.000 1.119 64 Y CA -1.105 57.081 58.100 0.144 0.000 1.109 64 Y CB 1.590 40.108 38.460 0.097 0.000 1.308 64 Y HN 0.656 nan 8.280 nan 0.000 0.499 65 F N 0.018 120.088 119.950 0.200 0.000 2.745 65 F HA 0.410 4.937 4.527 -0.000 0.000 0.316 65 F C -1.513 174.343 175.800 0.093 0.000 1.155 65 F CA -1.221 56.846 58.000 0.111 0.000 0.937 65 F CB 1.441 40.484 39.000 0.070 0.000 1.361 65 F HN 0.541 nan 8.300 nan 0.000 0.472 66 Q N 2.050 121.472 119.800 -0.630 0.000 2.313 66 Q HA 0.566 4.906 4.340 0.000 0.000 0.266 66 Q C 0.390 176.345 176.000 -0.074 0.000 0.989 66 Q CA 0.458 56.048 55.803 -0.355 0.000 0.890 66 Q CB 0.997 29.430 28.738 -0.509 0.000 1.200 66 Q HN 1.269 nan 8.270 nan 0.000 0.396 67 G N 2.380 111.179 108.800 -0.003 0.000 3.662 67 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 67 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 67 G C -0.760 174.192 174.900 0.087 0.000 1.815 67 G CA -0.124 45.009 45.100 0.054 0.000 1.373 67 G HN 1.045 nan 8.290 nan 0.000 0.571 68 K N 0.818 121.297 120.400 0.131 0.000 2.221 68 K HA 0.866 5.186 4.320 0.000 0.000 0.243 68 K C 0.163 176.864 176.600 0.170 0.000 0.968 68 K CA -0.101 56.263 56.287 0.127 0.000 0.846 68 K CB 2.278 34.840 32.500 0.104 0.000 1.141 68 K HN 1.339 nan 8.250 nan 0.000 0.434 69 A N 1.499 124.414 122.820 0.158 0.000 2.386 69 A HA 0.194 4.514 4.320 0.000 0.000 0.248 69 A C 1.157 178.805 177.584 0.107 0.000 1.082 69 A CA -0.705 51.433 52.037 0.168 0.000 0.789 69 A CB 0.417 19.512 19.000 0.160 0.000 1.025 69 A HN 0.598 nan 8.150 nan 0.000 0.490 70 V N 1.103 121.050 119.914 0.054 0.000 2.688 70 V HA -0.134 3.986 4.120 0.000 0.000 0.256 70 V C 0.615 176.794 176.094 0.140 0.000 1.084 70 V CA 1.629 63.969 62.300 0.066 0.000 1.103 70 V CB -0.701 31.126 31.823 0.006 0.000 0.688 70 V HN 0.523 nan 8.190 nan 0.000 0.480 71 V N 0.259 120.213 119.914 0.066 0.000 2.380 71 V HA 0.287 4.407 4.120 0.000 0.000 0.268 71 V C 0.633 176.733 176.094 0.011 0.000 1.008 71 V CA -0.532 61.784 62.300 0.028 0.000 0.823 71 V CB 1.166 32.951 31.823 -0.063 0.000 1.053 71 V HN 0.302 nan 8.190 nan 0.000 0.446 72 E N 1.277 121.497 120.200 0.033 0.000 2.017 72 E HA -0.064 4.286 4.350 0.000 0.000 0.193 72 E C 1.181 177.784 176.600 0.006 0.000 0.997 72 E CA 1.228 57.646 56.400 0.031 0.000 0.804 72 E CB 0.045 29.768 29.700 0.039 0.000 0.757 72 E HN 0.574 nan 8.360 nan 0.000 0.448 73 S N -0.742 114.950 115.700 -0.014 0.000 2.568 73 S HA 0.679 5.149 4.470 0.000 0.000 0.302 73 S C -1.048 173.514 174.600 -0.063 0.000 1.082 73 S CA -0.793 57.392 58.200 -0.025 0.000 1.009 73 S CB 0.719 63.913 63.200 -0.011 0.000 1.069 73 S HN 0.238 nan 8.310 nan 0.000 0.500 74 I N 2.827 123.365 120.570 -0.054 0.000 2.740 74 I HA 0.296 4.466 4.170 0.000 0.000 0.281 74 I C -2.013 174.075 176.117 -0.048 0.000 1.427 74 I CA -0.025 61.227 61.300 -0.081 0.000 1.110 74 I CB 1.054 38.971 38.000 -0.139 0.000 1.416 74 I HN 0.765 nan 8.210 nan 0.000 0.429 75 Q N 6.297 126.082 119.800 -0.025 0.000 2.418 75 Q HA 0.551 4.891 4.340 0.000 0.000 0.282 75 Q C -1.244 174.727 176.000 -0.048 0.000 1.044 75 Q CA -1.065 54.724 55.803 -0.022 0.000 0.813 75 Q CB 2.937 31.681 28.738 0.010 0.000 1.428 75 Q HN 0.527 nan 8.270 nan 0.000 0.402 76 R N 0.655 121.113 120.500 -0.070 0.000 2.308 76 R HA 0.192 4.532 4.340 0.000 0.000 0.305 76 R C 0.316 176.553 176.300 -0.105 0.000 1.053 76 R CA -0.096 55.934 56.100 -0.117 0.000 0.957 76 R CB 1.439 31.679 30.300 -0.100 0.000 1.022 76 R HN 0.446 nan 8.270 nan 0.000 0.461 77 V N 1.633 121.436 119.914 -0.186 0.000 3.431 77 V HA 0.033 4.153 4.120 0.000 0.000 0.253 77 V C 0.360 176.378 176.094 -0.126 0.000 1.184 77 V CA 0.928 63.156 62.300 -0.121 0.000 1.104 77 V CB 0.880 32.613 31.823 -0.149 0.000 0.799 77 V HN 0.642 nan 8.190 nan 0.000 0.462 78 S N 2.280 117.880 115.700 -0.167 0.000 2.474 78 S HA 0.529 4.999 4.470 0.000 0.000 0.320 78 S C -0.228 174.299 174.600 -0.121 0.000 1.067 78 S CA -0.756 57.349 58.200 -0.158 0.000 1.127 78 S CB -0.089 62.997 63.200 -0.190 0.000 0.971 78 S HN 0.416 nan 8.310 nan 0.000 0.472 79 R N 4.245 124.686 120.500 -0.099 0.000 2.758 79 R HA 0.450 4.790 4.340 0.000 0.000 0.265 79 R C -1.754 174.505 176.300 -0.068 0.000 1.016 79 R CA -2.435 53.621 56.100 -0.073 0.000 1.040 79 R CB 0.107 30.373 30.300 -0.056 0.000 1.152 79 R HN 0.361 nan 8.270 nan 0.000 0.503 80 P HA -0.118 nan 4.420 nan 0.000 0.220 80 P C 1.106 178.385 177.300 -0.035 0.000 1.148 80 P CA 1.315 64.393 63.100 -0.038 0.000 0.803 80 P CB 0.161 31.846 31.700 -0.026 0.000 0.782 81 G N -0.318 108.461 108.800 -0.035 0.000 2.422 81 G HA2 -0.048 3.912 3.960 0.000 0.000 0.218 81 G HA3 -0.048 3.912 3.960 0.000 0.000 0.218 81 G C 0.479 175.357 174.900 -0.036 0.000 1.140 81 G CA 0.432 45.514 45.100 -0.029 0.000 0.775 81 G HN 0.336 nan 8.290 nan 0.000 0.545 82 L N 0.878 122.069 121.223 -0.053 0.000 2.595 82 L HA 0.493 4.833 4.340 0.000 0.000 0.259 82 L C -0.678 176.122 176.870 -0.117 0.000 1.033 82 L CA -0.963 53.837 54.840 -0.068 0.000 0.901 82 L CB 1.139 43.166 42.059 -0.053 0.000 1.151 82 L HN -0.140 nan 8.230 nan 0.000 0.453 83 R N 4.023 124.429 120.500 -0.156 0.000 2.641 83 R HA 0.593 4.933 4.340 0.000 0.000 0.269 83 R C -0.288 175.748 176.300 -0.440 0.000 1.074 83 R CA -0.232 55.687 56.100 -0.302 0.000 1.133 83 R CB 0.707 30.814 30.300 -0.323 0.000 1.029 83 R HN 0.797 nan 8.270 nan 0.000 0.488 84 I N -1.213 119.009 120.570 -0.580 0.000 2.647 84 I HA 0.525 4.695 4.170 0.000 0.000 0.295 84 I C -1.338 174.396 176.117 -0.639 0.000 1.078 84 I CA -1.176 59.837 61.300 -0.480 0.000 1.048 84 I CB 2.111 39.984 38.000 -0.211 0.000 1.239 84 I HN 0.253 nan 8.210 nan 0.000 0.421 85 Y N 3.368 123.665 120.300 -0.004 0.000 2.442 85 Y HA 0.567 5.117 4.550 0.000 0.000 0.344 85 Y C -0.546 175.358 175.900 0.006 0.000 0.976 85 Y CA -0.999 57.099 58.100 -0.004 0.000 1.040 85 Y CB 2.128 40.585 38.460 -0.004 0.000 1.228 85 Y HN 0.589 nan 8.280 nan 0.000 0.451 86 K N 2.324 122.825 120.400 0.167 0.000 2.318 86 K HA 0.815 5.135 4.320 0.000 0.000 0.249 86 K C -0.691 175.958 176.600 0.082 0.000 0.942 86 K CA -1.222 55.127 56.287 0.103 0.000 0.808 86 K CB 2.478 35.028 32.500 0.083 0.000 1.189 86 K HN 0.755 nan 8.250 nan 0.000 0.428 87 R N 1.116 121.652 120.500 0.060 0.000 2.546 87 R HA 0.265 4.605 4.340 0.000 0.000 0.266 87 R C 0.264 176.585 176.300 0.035 0.000 1.086 87 R CA -0.802 55.322 56.100 0.041 0.000 1.160 87 R CB 0.563 30.881 30.300 0.031 0.000 1.138 87 R HN 0.618 nan 8.270 nan 0.000 0.567 88 K N -0.017 120.399 120.400 0.025 0.000 2.173 88 K HA -0.187 4.133 4.320 0.000 0.000 0.207 88 K C 0.578 177.192 176.600 0.024 0.000 1.046 88 K CA 1.999 58.300 56.287 0.023 0.000 0.929 88 K CB -0.104 32.405 32.500 0.015 0.000 0.720 88 K HN 0.587 nan 8.250 nan 0.000 0.453 89 D N -0.212 120.202 120.400 0.023 0.000 2.349 89 D HA -0.045 4.595 4.640 0.000 0.000 0.214 89 D C 1.227 177.542 176.300 0.025 0.000 1.063 89 D CA 0.399 54.411 54.000 0.021 0.000 0.847 89 D CB 0.516 41.325 40.800 0.016 0.000 0.933 89 D HN 0.341 nan 8.370 nan 0.000 0.513 90 E N 0.313 120.533 120.200 0.033 0.000 2.400 90 E HA -0.011 4.339 4.350 0.000 0.000 0.195 90 E C 0.154 176.784 176.600 0.050 0.000 1.012 90 E CA -0.225 56.199 56.400 0.040 0.000 0.875 90 E CB 0.342 30.071 29.700 0.048 0.000 0.859 90 E HN -0.017 nan 8.360 nan 0.000 0.498 91 L N 4.316 125.570 121.223 0.052 0.000 2.745 91 L HA 0.007 4.347 4.340 0.000 0.000 0.273 91 L C -1.998 174.907 176.870 0.058 0.000 1.156 91 L CA -0.329 54.550 54.840 0.065 0.000 0.982 91 L CB -0.232 41.861 42.059 0.056 0.000 1.295 91 L HN 0.070 nan 8.230 nan 0.000 0.483 92 P HA 0.109 nan 4.420 nan 0.000 0.280 92 P C -0.800 176.509 177.300 0.014 0.000 1.244 92 P CA -0.668 62.446 63.100 0.023 0.000 0.784 92 P CB 0.931 32.625 31.700 -0.010 0.000 0.913 93 K N 2.757 123.152 120.400 -0.009 0.000 2.262 93 K HA 0.198 4.518 4.320 0.000 0.000 0.288 93 K C -0.149 176.429 176.600 -0.037 0.000 1.090 93 K CA -0.642 55.643 56.287 -0.004 0.000 0.918 93 K CB 0.145 32.644 32.500 -0.002 0.000 1.139 93 K HN 0.274 nan 8.250 nan 0.000 0.462 94 V N 5.154 125.050 119.914 -0.029 0.000 2.475 94 V HA -0.090 4.030 4.120 0.000 0.000 0.292 94 V C 1.232 177.308 176.094 -0.031 0.000 1.003 94 V CA 0.246 62.505 62.300 -0.067 0.000 1.120 94 V CB -0.601 31.222 31.823 0.000 0.000 0.937 94 V HN 0.935 nan 8.190 nan 0.000 0.476 95 M N 5.489 125.056 119.600 -0.054 0.000 2.573 95 M HA -0.270 4.210 4.480 0.000 0.000 0.184 95 M C 0.807 177.100 176.300 -0.011 0.000 0.953 95 M CA 0.720 56.004 55.300 -0.027 0.000 0.592 95 M CB -1.041 31.556 32.600 -0.006 0.000 1.151 95 M HN 1.724 nan 8.290 nan 0.000 0.850 96 A N 0.125 122.934 122.820 -0.018 0.000 2.765 96 A HA -0.058 4.262 4.320 0.000 0.000 0.286 96 A C 2.155 179.740 177.584 0.000 0.000 1.457 96 A CA 2.291 54.322 52.037 -0.009 0.000 0.899 96 A CB -2.346 16.650 19.000 -0.007 0.000 0.983 96 A HN 2.587 nan 8.150 nan 0.000 0.584 97 G N -2.879 105.924 108.800 0.006 0.000 2.232 97 G HA2 -0.309 3.651 3.960 0.000 0.000 0.226 97 G HA3 -0.309 3.651 3.960 0.000 0.000 0.226 97 G C 0.938 175.854 174.900 0.027 0.000 0.996 97 G CA 0.633 45.744 45.100 0.018 0.000 0.626 97 G HN 1.191 nan 8.290 nan 0.000 0.509 98 L N 0.777 122.014 121.223 0.024 0.000 2.081 98 L HA 0.167 4.507 4.340 0.000 0.000 0.212 98 L C 1.911 178.822 176.870 0.069 0.000 1.080 98 L CA 1.597 56.456 54.840 0.032 0.000 0.754 98 L CB -0.876 41.199 42.059 0.027 0.000 0.893 98 L HN 0.517 nan 8.230 nan 0.000 0.433 99 G N -0.484 108.367 108.800 0.085 0.000 2.568 99 G HA2 0.616 4.576 3.960 0.000 0.000 0.313 99 G HA3 0.616 4.576 3.960 0.000 0.000 0.313 99 G C -1.031 173.958 174.900 0.149 0.000 1.227 99 G CA -0.427 44.766 45.100 0.155 0.000 0.979 99 G HN 0.057 nan 8.290 nan 0.000 0.486 100 I N -2.454 118.246 120.570 0.216 0.000 3.108 100 I HA 0.933 5.103 4.170 0.000 0.000 0.312 100 I C -0.120 176.094 176.117 0.161 0.000 1.095 100 I CA -1.898 59.507 61.300 0.175 0.000 1.000 100 I CB 2.110 40.228 38.000 0.197 0.000 1.229 100 I HN 0.744 nan 8.210 nan 0.000 0.454 101 A N 2.222 125.135 122.820 0.155 0.000 2.356 101 A HA 0.749 5.069 4.320 0.000 0.000 0.310 101 A C -1.052 176.566 177.584 0.056 0.000 1.075 101 A CA -0.798 51.329 52.037 0.150 0.000 0.746 101 A CB 1.548 20.739 19.000 0.317 0.000 1.221 101 A HN 1.099 nan 8.150 nan 0.000 0.443 102 V N 3.665 123.569 119.914 -0.016 0.000 2.432 102 V HA 0.615 4.735 4.120 0.000 0.000 0.275 102 V C -0.455 175.608 176.094 -0.051 0.000 1.043 102 V CA -0.094 62.191 62.300 -0.027 0.000 0.925 102 V CB 1.119 32.915 31.823 -0.045 0.000 0.985 102 V HN 1.091 nan 8.190 nan 0.000 0.466 103 V N 6.637 126.539 119.914 -0.019 0.000 2.769 103 V HA 0.746 4.866 4.120 0.000 0.000 0.312 103 V C -0.003 176.091 176.094 -0.001 0.000 1.061 103 V CA 0.054 62.346 62.300 -0.013 0.000 0.931 103 V CB 2.870 34.700 31.823 0.013 0.000 1.010 103 V HN 1.116 nan 8.190 nan 0.000 0.433 104 S N 3.730 119.435 115.700 0.009 0.000 2.423 104 S HA 0.655 5.125 4.470 0.000 0.000 0.317 104 S C -0.136 174.480 174.600 0.026 0.000 1.065 104 S CA -0.052 58.157 58.200 0.015 0.000 1.111 104 S CB 0.701 63.911 63.200 0.017 0.000 0.968 104 S HN 1.195 nan 8.310 nan 0.000 0.474 105 T N -0.571 113.992 114.554 0.015 0.000 2.927 105 T HA 0.522 4.872 4.350 0.000 0.000 0.286 105 T C 1.434 176.133 174.700 -0.001 0.000 1.040 105 T CA -0.191 61.913 62.100 0.008 0.000 1.010 105 T CB 0.970 69.843 68.868 0.008 0.000 1.177 105 T HN 0.636 nan 8.240 nan 0.000 0.546 106 S N 0.383 116.078 115.700 -0.009 0.000 2.399 106 S HA -0.113 4.357 4.470 0.000 0.000 0.231 106 S C 1.662 176.259 174.600 -0.005 0.000 1.022 106 S CA 0.409 58.602 58.200 -0.011 0.000 0.983 106 S CB -0.584 62.606 63.200 -0.017 0.000 0.803 106 S HN 0.627 nan 8.310 nan 0.000 0.480 107 K N 1.822 122.221 120.400 -0.002 0.000 2.283 107 K HA 0.245 4.565 4.320 0.000 0.000 0.202 107 K C 1.336 177.937 176.600 0.003 0.000 1.048 107 K CA 0.818 57.106 56.287 0.001 0.000 0.948 107 K CB -0.894 31.607 32.500 0.002 0.000 0.742 107 K HN 0.662 nan 8.250 nan 0.000 0.458 108 G N 0.073 108.874 108.800 0.003 0.000 2.381 108 G HA2 -0.170 3.790 3.960 0.000 0.000 0.672 108 G HA3 -0.170 3.790 3.960 0.000 0.000 0.672 108 G C -1.147 173.755 174.900 0.004 0.000 1.324 108 G CA -0.448 44.654 45.100 0.004 0.000 0.975 108 G HN -0.007 nan 8.290 nan 0.000 0.593 109 V N 1.522 121.437 119.914 0.001 0.000 2.485 109 V HA 0.634 4.754 4.120 0.000 0.000 0.287 109 V C 0.648 176.744 176.094 0.003 0.000 1.022 109 V CA 0.914 63.213 62.300 -0.002 0.000 1.067 109 V CB -0.249 31.567 31.823 -0.011 0.000 0.967 109 V HN 0.763 nan 8.190 nan 0.000 0.479 110 M N 4.981 124.585 119.600 0.006 0.000 2.843 110 M HA 0.389 4.869 4.480 0.000 0.000 0.273 110 M C -0.251 176.061 176.300 0.021 0.000 1.286 110 M CA -0.622 54.686 55.300 0.014 0.000 0.807 110 M CB 2.331 34.940 32.600 0.015 0.000 1.684 110 M HN 0.556 nan 8.290 nan 0.000 0.458 111 T N -1.230 113.343 114.554 0.031 0.000 2.880 111 T HA 0.194 4.544 4.350 0.000 0.000 0.279 111 T C 0.524 175.251 174.700 0.046 0.000 0.990 111 T CA -0.369 61.758 62.100 0.046 0.000 0.938 111 T CB 0.594 69.500 68.868 0.062 0.000 1.206 111 T HN 0.640 nan 8.240 nan 0.000 0.573 112 D N 0.703 121.139 120.400 0.060 0.000 2.092 112 D HA -0.092 4.548 4.640 0.000 0.000 0.193 112 D C 2.221 178.546 176.300 0.041 0.000 0.994 112 D CA 1.421 55.455 54.000 0.057 0.000 0.828 112 D CB -0.037 40.805 40.800 0.069 0.000 0.963 112 D HN 0.478 nan 8.370 nan 0.000 0.450 113 R N 0.813 121.336 120.500 0.037 0.000 2.081 113 R HA -0.027 4.313 4.340 0.000 0.000 0.235 113 R C 2.411 178.724 176.300 0.021 0.000 1.131 113 R CA 1.152 57.267 56.100 0.025 0.000 0.960 113 R CB -0.287 30.026 30.300 0.021 0.000 0.856 113 R HN 0.101 nan 8.270 nan 0.000 0.436 114 A N 1.293 124.127 122.820 0.023 0.000 1.902 114 A HA -0.086 4.234 4.320 0.000 0.000 0.217 114 A C 2.352 179.946 177.584 0.017 0.000 1.181 114 A CA 1.679 53.726 52.037 0.018 0.000 0.623 114 A CB -0.555 18.456 19.000 0.019 0.000 0.818 114 A HN 0.393 nan 8.150 nan 0.000 0.443 115 A N -0.539 122.294 122.820 0.022 0.000 1.929 115 A HA -0.031 4.289 4.320 0.000 0.000 0.216 115 A C 2.148 179.743 177.584 0.019 0.000 1.176 115 A CA 1.790 53.840 52.037 0.021 0.000 0.628 115 A CB -0.382 18.634 19.000 0.026 0.000 0.816 115 A HN 0.436 nan 8.150 nan 0.000 0.444 116 R N -0.134 120.378 120.500 0.021 0.000 2.081 116 R HA -0.174 4.166 4.340 0.000 0.000 0.235 116 R C 2.248 178.556 176.300 0.014 0.000 1.131 116 R CA 2.161 58.273 56.100 0.019 0.000 0.960 116 R CB -0.565 29.747 30.300 0.020 0.000 0.856 116 R HN 0.522 nan 8.270 nan 0.000 0.436 117 Q N -0.184 119.623 119.800 0.012 0.000 2.046 117 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 117 Q C 1.913 177.918 176.000 0.008 0.000 0.975 117 Q CA 2.296 58.104 55.803 0.009 0.000 0.836 117 Q CB -0.596 28.147 28.738 0.008 0.000 0.896 117 Q HN 0.371 nan 8.270 nan 0.000 0.428 118 A N -0.504 122.321 122.820 0.009 0.000 1.940 118 A HA 0.123 4.443 4.320 0.000 0.000 0.219 118 A C 1.553 179.141 177.584 0.006 0.000 1.176 118 A CA 1.595 53.636 52.037 0.007 0.000 0.631 118 A CB -1.032 17.972 19.000 0.008 0.000 0.814 118 A HN 0.943 nan 8.150 nan 0.000 0.446 119 G N -2.270 106.535 108.800 0.008 0.000 2.270 119 G HA2 0.032 3.992 3.960 0.000 0.000 0.224 119 G HA3 0.032 3.992 3.960 0.000 0.000 0.224 119 G C -0.470 174.434 174.900 0.007 0.000 1.079 119 G CA 0.183 45.287 45.100 0.008 0.000 0.807 119 G HN 0.689 nan 8.290 nan 0.000 0.492 120 L N -1.086 120.142 121.223 0.009 0.000 2.469 120 L HA 0.939 5.279 4.340 0.000 0.000 0.256 120 L C 0.584 177.463 176.870 0.015 0.000 1.006 120 L CA -0.050 54.794 54.840 0.008 0.000 0.832 120 L CB 1.851 43.912 42.059 0.003 0.000 1.421 120 L HN 0.520 nan 8.230 nan 0.000 0.410 121 G N -1.456 107.354 108.800 0.016 0.000 2.714 121 G HA2 0.858 4.818 3.960 0.000 0.000 0.292 121 G HA3 0.858 4.818 3.960 0.000 0.000 0.292 121 G C -0.891 174.030 174.900 0.034 0.000 1.308 121 G CA -0.187 44.931 45.100 0.031 0.000 0.964 121 G HN 0.930 nan 8.290 nan 0.000 0.484 122 G N -1.350 107.491 108.800 0.068 0.000 2.510 122 G HA2 0.455 4.415 3.960 0.000 0.000 0.277 122 G HA3 0.455 4.415 3.960 0.000 0.000 0.277 122 G C -1.286 173.743 174.900 0.215 0.000 1.223 122 G CA -0.538 44.625 45.100 0.105 0.000 0.887 122 G HN 0.684 nan 8.290 nan 0.000 0.485 123 E N 0.356 120.710 120.200 0.257 0.000 2.257 123 E HA 0.308 4.658 4.350 0.000 0.000 0.278 123 E C -0.030 176.575 176.600 0.010 0.000 1.049 123 E CA -0.407 56.101 56.400 0.180 0.000 0.876 123 E CB 0.401 30.215 29.700 0.189 0.000 1.035 123 E HN 0.269 nan 8.360 nan 0.000 0.419 124 I N 7.524 128.054 120.570 -0.067 0.000 2.453 124 I HA -0.045 4.125 4.170 0.000 0.000 0.300 124 I C 1.423 177.403 176.117 -0.227 0.000 1.159 124 I CA -0.109 61.100 61.300 -0.152 0.000 1.379 124 I CB -0.041 37.842 38.000 -0.196 0.000 1.460 124 I HN 0.721 nan 8.210 nan 0.000 0.601 125 I N 5.119 125.582 120.570 -0.177 0.000 2.069 125 I HA -0.255 3.915 4.170 0.000 0.000 0.237 125 I C 1.085 177.051 176.117 -0.252 0.000 1.053 125 I CA 1.418 62.615 61.300 -0.171 0.000 1.311 125 I CB -0.218 37.709 38.000 -0.121 0.000 1.030 125 I HN 0.746 nan 8.210 nan 0.000 0.398 126 C N -3.427 115.675 119.300 -0.329 0.000 3.259 126 C HA 0.527 4.987 4.460 0.000 0.000 0.344 126 C C -1.264 173.463 174.990 -0.438 0.000 1.401 126 C CA -1.442 57.339 59.018 -0.395 0.000 1.219 126 C CB 0.758 28.372 27.740 -0.210 0.000 1.521 126 C HN 0.226 nan 8.230 nan 0.000 0.455 127 Y N 0.759 121.013 120.300 -0.077 0.000 2.409 127 Y HA 0.779 5.329 4.550 -0.000 0.000 0.339 127 Y C 0.668 176.488 175.900 -0.132 0.000 1.033 127 Y CA -0.456 57.595 58.100 -0.082 0.000 1.094 127 Y CB 1.750 40.175 38.460 -0.057 0.000 1.210 127 Y HN 0.973 nan 8.280 nan 0.000 0.456 128 V N 0.000 119.913 119.914 -0.001 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.169 62.300 -0.219 0.000 1.235 128 V CB 0.000 31.463 31.823 -0.599 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556