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 1wvt_1_C DATA FIRST_RESID 23 DATA SEQUENCE DSEIVKALGD LDELNSVLGV VSSLYPELSE VIQKLQNDIF SISSEIAGFD DATA SEQUENCE XNFSDEKVKG IEELITNYSK ELEPLRNFVL PGGHIASSFL HLARAVCRRA DATA SEQUENCE ERSVVTLLKE SKAKEVHAKY LNRLSSLLFV LALVVNKRTN NPNVIW 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.296 176.300 -0.006 0.000 2.045 23 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 23 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 24 S N 1.571 117.269 115.700 -0.004 0.000 2.447 24 S HA -0.138 4.332 4.470 0.000 0.000 0.233 24 S C 1.216 175.814 174.600 -0.004 0.000 1.006 24 S CA 0.850 59.048 58.200 -0.003 0.000 0.957 24 S CB -0.013 63.186 63.200 -0.002 0.000 0.773 24 S HN 0.539 nan 8.310 nan 0.000 0.507 25 E N 1.044 121.242 120.200 -0.004 0.000 2.107 25 E HA 0.054 4.404 4.350 0.000 0.000 0.191 25 E C 1.937 178.534 176.600 -0.006 0.000 0.982 25 E CA 1.076 57.474 56.400 -0.003 0.000 0.809 25 E CB -0.302 29.397 29.700 -0.001 0.000 0.756 25 E HN 0.552 nan 8.360 nan 0.000 0.459 26 I N 1.410 121.975 120.570 -0.009 0.000 2.202 26 I HA -0.229 3.941 4.170 0.000 0.000 0.242 26 I C 2.659 178.765 176.117 -0.018 0.000 1.091 26 I CA 0.960 62.251 61.300 -0.015 0.000 1.368 26 I CB -0.341 37.649 38.000 -0.015 0.000 1.058 26 I HN 0.063 nan 8.210 nan 0.000 0.410 27 V N -1.121 118.785 119.914 -0.013 0.000 2.490 27 V HA -0.250 3.870 4.120 0.000 0.000 0.250 27 V C 2.401 178.489 176.094 -0.011 0.000 1.061 27 V CA 1.698 63.991 62.300 -0.012 0.000 1.064 27 V CB -0.879 30.940 31.823 -0.006 0.000 0.670 27 V HN 0.391 nan 8.190 nan 0.000 0.461 28 K N 1.000 121.395 120.400 -0.008 0.000 2.001 28 K HA -0.084 4.236 4.320 0.000 0.000 0.208 28 K C 2.341 178.936 176.600 -0.009 0.000 1.048 28 K CA 1.626 57.910 56.287 -0.005 0.000 0.932 28 K CB -0.561 31.938 32.500 -0.002 0.000 0.715 28 K HN 0.539 nan 8.250 nan 0.000 0.437 29 A N 1.835 124.647 122.820 -0.014 0.000 1.892 29 A HA -0.186 4.134 4.320 0.000 0.000 0.218 29 A C 2.220 179.784 177.584 -0.035 0.000 1.188 29 A CA 1.642 53.665 52.037 -0.022 0.000 0.631 29 A CB -0.821 18.163 19.000 -0.027 0.000 0.822 29 A HN 0.354 nan 8.150 nan 0.000 0.447 30 L N -0.871 120.327 121.223 -0.041 0.000 2.079 30 L HA -0.156 4.184 4.340 0.000 0.000 0.210 30 L C 2.833 179.684 176.870 -0.030 0.000 1.081 30 L CA 1.152 55.960 54.840 -0.052 0.000 0.752 30 L CB -0.897 41.132 42.059 -0.051 0.000 0.896 30 L HN 0.523 nan 8.230 nan 0.000 0.433 31 G N -0.472 108.318 108.800 -0.016 0.000 2.402 31 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 31 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 31 G C 1.147 176.048 174.900 0.001 0.000 1.162 31 G CA 0.728 45.826 45.100 -0.004 0.000 0.777 31 G HN 0.294 nan 8.290 nan 0.000 0.539 32 D N 0.478 120.877 120.400 -0.001 0.000 2.144 32 D HA -0.040 4.600 4.640 0.000 0.000 0.200 32 D C 2.613 178.918 176.300 0.008 0.000 0.978 32 D CA 0.366 54.370 54.000 0.007 0.000 0.833 32 D CB -0.159 40.645 40.800 0.007 0.000 0.961 32 D HN 0.285 nan 8.370 nan 0.000 0.470 33 L N 0.564 121.783 121.223 -0.006 0.000 2.093 33 L HA -0.170 4.170 4.340 0.000 0.000 0.208 33 L C 2.174 179.049 176.870 0.009 0.000 1.085 33 L CA 1.049 55.883 54.840 -0.009 0.000 0.755 33 L CB -0.242 41.786 42.059 -0.051 0.000 0.904 33 L HN -0.048 nan 8.230 nan 0.000 0.435 34 D N 0.146 120.551 120.400 0.009 0.000 2.117 34 D HA -0.197 4.444 4.640 0.000 0.000 0.198 34 D C 2.019 178.335 176.300 0.027 0.000 0.982 34 D CA 1.300 55.315 54.000 0.026 0.000 0.828 34 D CB 0.161 40.974 40.800 0.021 0.000 0.967 34 D HN 0.276 nan 8.370 nan 0.000 0.464 35 E N -0.565 119.649 120.200 0.024 0.000 2.077 35 E HA -0.148 4.202 4.350 0.000 0.000 0.193 35 E C 2.104 178.725 176.600 0.034 0.000 0.989 35 E CA 0.612 57.029 56.400 0.028 0.000 0.800 35 E CB -0.154 29.564 29.700 0.030 0.000 0.746 35 E HN 0.258 nan 8.360 nan 0.000 0.452 36 L N 1.767 123.013 121.223 0.037 0.000 2.012 36 L HA -0.181 4.159 4.340 0.000 0.000 0.210 36 L C 1.786 178.682 176.870 0.045 0.000 1.073 36 L CA 1.782 56.650 54.840 0.046 0.000 0.748 36 L CB -0.559 41.528 42.059 0.048 0.000 0.891 36 L HN -0.004 nan 8.230 nan 0.000 0.431 37 N N -0.723 118.004 118.700 0.044 0.000 2.223 37 N HA -0.137 4.603 4.740 0.000 0.000 0.185 37 N C 1.867 177.393 175.510 0.026 0.000 1.016 37 N CA 1.366 54.444 53.050 0.046 0.000 0.863 37 N CB -0.114 38.410 38.487 0.062 0.000 0.983 37 N HN 0.444 nan 8.380 nan 0.000 0.429 38 S N -0.629 115.083 115.700 0.019 0.000 2.371 38 S HA -0.005 4.465 4.470 0.000 0.000 0.224 38 S C 2.099 176.686 174.600 -0.021 0.000 1.029 38 S CA 0.554 58.753 58.200 -0.002 0.000 0.978 38 S CB -0.052 63.149 63.200 0.002 0.000 0.833 38 S HN 0.100 nan 8.310 nan 0.000 0.466 39 V N 2.294 122.208 119.914 0.001 0.000 2.427 39 V HA -0.102 4.018 4.120 0.000 0.000 0.248 39 V C 2.131 178.216 176.094 -0.016 0.000 1.051 39 V CA 1.267 63.563 62.300 -0.006 0.000 1.048 39 V CB -0.710 31.156 31.823 0.072 0.000 0.666 39 V HN 0.416 nan 8.190 nan 0.000 0.456 40 L N 0.424 121.654 121.223 0.011 0.000 2.079 40 L HA -0.121 4.219 4.340 0.000 0.000 0.210 40 L C 2.611 179.477 176.870 -0.008 0.000 1.081 40 L CA 1.789 56.638 54.840 0.015 0.000 0.752 40 L CB -1.076 41.003 42.059 0.034 0.000 0.896 40 L HN 0.485 nan 8.230 nan 0.000 0.433 41 G N -0.741 108.045 108.800 -0.023 0.000 2.408 41 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 41 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 41 G C 1.609 176.467 174.900 -0.070 0.000 1.150 41 G CA 0.714 45.792 45.100 -0.036 0.000 0.776 41 G HN 0.179 nan 8.290 nan 0.000 0.542 42 V N 0.589 120.427 119.914 -0.126 0.000 2.295 42 V HA -0.188 3.932 4.120 0.000 0.000 0.246 42 V C 3.048 179.038 176.094 -0.172 0.000 1.049 42 V CA 1.600 63.756 62.300 -0.240 0.000 1.024 42 V CB -0.424 31.106 31.823 -0.489 0.000 0.648 42 V HN 0.253 nan 8.190 nan 0.000 0.447 43 V N -0.383 119.476 119.914 -0.091 0.000 2.287 43 V HA -0.298 3.822 4.120 0.000 0.000 0.248 43 V C 2.672 178.800 176.094 0.057 0.000 1.053 43 V CA 2.481 64.798 62.300 0.028 0.000 1.027 43 V CB -0.860 30.996 31.823 0.055 0.000 0.646 43 V HN 0.625 nan 8.190 nan 0.000 0.447 44 S N -0.281 115.433 115.700 0.024 0.000 2.359 44 S HA -0.220 4.250 4.470 0.000 0.000 0.224 44 S C 2.208 176.821 174.600 0.022 0.000 1.035 44 S CA 2.128 60.346 58.200 0.030 0.000 1.018 44 S CB -0.346 62.859 63.200 0.009 0.000 0.876 44 S HN 0.646 nan 8.310 nan 0.000 0.448 45 S N 1.314 117.011 115.700 -0.005 0.000 2.382 45 S HA 0.040 4.510 4.470 0.000 0.000 0.228 45 S C 1.747 176.362 174.600 0.024 0.000 1.027 45 S CA 1.308 59.503 58.200 -0.009 0.000 0.991 45 S CB -0.385 62.792 63.200 -0.038 0.000 0.823 45 S HN 0.472 nan 8.310 nan 0.000 0.469 46 L N -1.460 119.802 121.223 0.064 0.000 2.209 46 L HA 0.115 4.455 4.340 0.000 0.000 0.207 46 L C 0.609 177.626 176.870 0.245 0.000 1.094 46 L CA 0.836 55.770 54.840 0.157 0.000 0.790 46 L CB -0.017 42.172 42.059 0.217 0.000 0.932 46 L HN 0.275 nan 8.230 nan 0.000 0.447 47 Y N 0.374 120.707 120.300 0.054 0.000 2.658 47 Y HA 0.297 4.847 4.550 0.000 0.000 0.362 47 Y C -1.907 173.989 175.900 -0.007 0.000 1.017 47 Y CA -2.804 55.303 58.100 0.011 0.000 1.134 47 Y CB 0.532 38.965 38.460 -0.046 0.000 1.144 47 Y HN -0.079 nan 8.280 nan 0.000 0.655 48 P HA -0.223 nan 4.420 nan 0.000 0.217 48 P C 0.972 178.182 177.300 -0.150 0.000 1.148 48 P CA 1.681 64.707 63.100 -0.122 0.000 0.834 48 P CB 0.484 32.114 31.700 -0.116 0.000 0.783 49 E N -0.912 119.094 120.200 -0.324 0.000 2.209 49 E HA -0.117 4.233 4.350 0.000 0.000 0.196 49 E C 1.448 178.033 176.600 -0.025 0.000 0.993 49 E CA 0.837 57.105 56.400 -0.219 0.000 0.819 49 E CB -0.646 28.826 29.700 -0.380 0.000 0.745 49 E HN 0.294 nan 8.360 nan 0.000 0.477 50 L N -0.050 121.206 121.223 0.055 0.000 2.700 50 L HA 0.163 4.503 4.340 0.000 0.000 0.234 50 L C 1.592 178.499 176.870 0.062 0.000 1.156 50 L CA -0.181 54.724 54.840 0.108 0.000 0.946 50 L CB 0.247 42.400 42.059 0.157 0.000 1.216 50 L HN 0.058 nan 8.230 nan 0.000 0.493 51 S N 0.421 116.139 115.700 0.029 0.000 2.359 51 S HA -0.272 4.198 4.470 0.000 0.000 0.223 51 S C 1.865 176.482 174.600 0.028 0.000 1.039 51 S CA 1.880 60.092 58.200 0.019 0.000 1.042 51 S CB -0.023 63.176 63.200 -0.003 0.000 0.915 51 S HN 0.526 nan 8.310 nan 0.000 0.439 52 E N 0.368 120.587 120.200 0.032 0.000 2.058 52 E HA -0.163 4.187 4.350 0.000 0.000 0.194 52 E C 1.943 178.577 176.600 0.057 0.000 0.997 52 E CA 1.593 58.017 56.400 0.039 0.000 0.801 52 E CB -0.045 29.678 29.700 0.039 0.000 0.746 52 E HN 0.339 nan 8.360 nan 0.000 0.450 53 V N 1.004 120.965 119.914 0.078 0.000 2.379 53 V HA -0.223 3.897 4.120 0.000 0.000 0.245 53 V C 2.362 178.501 176.094 0.075 0.000 1.044 53 V CA 1.493 63.850 62.300 0.096 0.000 1.036 53 V CB -0.372 31.532 31.823 0.135 0.000 0.664 53 V HN 0.320 nan 8.190 nan 0.000 0.453 54 I N -0.249 120.353 120.570 0.054 0.000 2.315 54 I HA -0.259 3.911 4.170 0.000 0.000 0.248 54 I C 2.654 178.803 176.117 0.054 0.000 1.117 54 I CA 1.414 62.742 61.300 0.047 0.000 1.404 54 I CB -0.336 37.684 38.000 0.033 0.000 1.071 54 I HN 0.354 nan 8.210 nan 0.000 0.419 55 Q N 0.621 120.447 119.800 0.044 0.000 2.167 55 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 55 Q C 2.113 178.145 176.000 0.054 0.000 0.970 55 Q CA 1.198 57.022 55.803 0.035 0.000 0.855 55 Q CB -0.010 28.738 28.738 0.016 0.000 0.911 55 Q HN 0.477 nan 8.270 nan 0.000 0.438 56 K N 0.385 120.828 120.400 0.071 0.000 2.097 56 K HA -0.077 4.243 4.320 0.000 0.000 0.205 56 K C 2.010 178.693 176.600 0.139 0.000 1.050 56 K CA 0.868 57.211 56.287 0.094 0.000 0.938 56 K CB 0.005 32.563 32.500 0.097 0.000 0.718 56 K HN 0.159 nan 8.250 nan 0.000 0.442 57 L N 0.932 122.245 121.223 0.151 0.000 2.093 57 L HA -0.192 4.148 4.340 0.000 0.000 0.208 57 L C 2.457 179.437 176.870 0.185 0.000 1.085 57 L CA 1.256 56.226 54.840 0.217 0.000 0.755 57 L CB -0.439 41.721 42.059 0.169 0.000 0.904 57 L HN 0.232 nan 8.230 nan 0.000 0.435 58 Q N -0.227 119.645 119.800 0.120 0.000 2.119 58 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 58 Q C 2.083 178.148 176.000 0.109 0.000 0.972 58 Q CA 1.167 57.028 55.803 0.097 0.000 0.847 58 Q CB -0.134 28.637 28.738 0.054 0.000 0.903 58 Q HN 0.504 nan 8.270 nan 0.000 0.433 59 N N 0.703 119.461 118.700 0.096 0.000 2.069 59 N HA -0.164 4.576 4.740 0.000 0.000 0.191 59 N C 1.234 176.834 175.510 0.150 0.000 1.031 59 N CA 1.354 54.465 53.050 0.103 0.000 0.852 59 N CB -0.043 38.489 38.487 0.076 0.000 1.018 59 N HN 0.244 nan 8.380 nan 0.000 0.423 60 D N 1.046 121.536 120.400 0.151 0.000 2.144 60 D HA -0.093 4.547 4.640 0.000 0.000 0.199 60 D C 2.040 178.305 176.300 -0.059 0.000 0.984 60 D CA 0.592 54.670 54.000 0.130 0.000 0.834 60 D CB -0.221 40.633 40.800 0.089 0.000 0.955 60 D HN 0.358 nan 8.370 nan 0.000 0.465 61 I N 0.033 120.617 120.570 0.023 0.000 2.315 61 I HA -0.229 3.941 4.170 0.000 0.000 0.248 61 I C 2.190 178.276 176.117 -0.053 0.000 1.117 61 I CA 0.530 61.812 61.300 -0.030 0.000 1.404 61 I CB -0.141 37.898 38.000 0.065 0.000 1.071 61 I HN -0.109 nan 8.210 nan 0.000 0.419 62 F N 1.252 121.143 119.950 -0.098 0.000 2.146 62 F HA -0.196 4.331 4.527 0.000 0.000 0.298 62 F C 2.644 178.356 175.800 -0.146 0.000 1.096 62 F CA 1.563 59.500 58.000 -0.105 0.000 1.275 62 F CB -0.207 38.749 39.000 -0.074 0.000 1.008 62 F HN -0.098 nan 8.300 nan 0.000 0.480 63 S N 0.858 116.544 115.700 -0.024 0.000 2.368 63 S HA -0.174 4.296 4.470 0.000 0.000 0.225 63 S C 2.142 176.521 174.600 -0.368 0.000 1.030 63 S CA 1.635 59.768 58.200 -0.112 0.000 0.999 63 S CB -0.507 62.752 63.200 0.097 0.000 0.844 63 S HN 0.393 nan 8.310 nan 0.000 0.459 64 I N 1.231 121.443 120.570 -0.597 0.000 2.226 64 I HA -0.172 3.998 4.170 0.000 0.000 0.245 64 I C 2.397 178.144 176.117 -0.617 0.000 1.100 64 I CA 0.917 61.710 61.300 -0.846 0.000 1.374 64 I CB -0.372 37.105 38.000 -0.873 0.000 1.057 64 I HN 0.213 nan 8.210 nan 0.000 0.413 65 S N 0.281 115.702 115.700 -0.464 0.000 2.370 65 S HA -0.172 4.298 4.470 0.000 0.000 0.226 65 S C 2.180 176.558 174.600 -0.370 0.000 1.033 65 S CA 1.701 59.667 58.200 -0.389 0.000 1.011 65 S CB -0.208 62.769 63.200 -0.372 0.000 0.852 65 S HN 0.391 nan 8.310 nan 0.000 0.457 66 S N 1.378 116.798 115.700 -0.467 0.000 2.382 66 S HA -0.093 4.377 4.470 0.000 0.000 0.228 66 S C 1.839 176.446 174.600 0.012 0.000 1.027 66 S CA 0.890 58.910 58.200 -0.300 0.000 0.991 66 S CB -0.251 62.669 63.200 -0.466 0.000 0.823 66 S HN 0.555 nan 8.310 nan 0.000 0.469 67 E N 0.829 120.981 120.200 -0.081 0.000 2.072 67 E HA -0.040 4.310 4.350 0.000 0.000 0.191 67 E C 1.990 178.604 176.600 0.022 0.000 0.985 67 E CA 0.874 57.297 56.400 0.037 0.000 0.801 67 E CB -0.268 29.494 29.700 0.104 0.000 0.750 67 E HN 0.464 nan 8.360 nan 0.000 0.452 68 I N 1.297 121.808 120.570 -0.099 0.000 2.335 68 I HA -0.235 3.935 4.170 0.000 0.000 0.251 68 I C 2.294 178.393 176.117 -0.030 0.000 1.129 68 I CA 0.837 62.100 61.300 -0.061 0.000 1.402 68 I CB -0.197 37.721 38.000 -0.137 0.000 1.069 68 I HN 0.041 nan 8.210 nan 0.000 0.424 69 A N 0.059 122.871 122.820 -0.014 0.000 2.235 69 A HA 0.248 4.568 4.320 0.000 0.000 0.208 69 A C 1.802 179.382 177.584 -0.008 0.000 1.172 69 A CA 0.986 53.041 52.037 0.029 0.000 0.786 69 A CB -0.542 18.516 19.000 0.096 0.000 0.804 69 A HN 0.597 nan 8.150 nan 0.000 0.479 70 G N -2.652 106.126 108.800 -0.037 0.000 2.192 70 G HA2 -0.176 3.784 3.960 0.000 0.000 0.193 70 G HA3 -0.176 3.784 3.960 0.000 0.000 0.193 70 G C 0.069 174.792 174.900 -0.295 0.000 0.999 70 G CA -0.018 44.971 45.100 -0.185 0.000 0.659 70 G HN 0.281 nan 8.290 nan 0.000 0.503 71 F N 0.803 120.729 119.950 -0.041 0.000 2.251 71 F HA 0.773 5.300 4.527 0.000 0.000 0.302 71 F C 0.828 176.626 175.800 -0.002 0.000 1.143 71 F CA 0.181 58.166 58.000 -0.024 0.000 1.104 71 F CB 0.655 39.631 39.000 -0.040 0.000 1.516 71 F HN 0.067 nan 8.300 nan 0.000 0.511 75 F N 3.147 123.116 119.950 0.032 0.000 2.557 75 F HA 0.125 4.652 4.527 0.000 0.000 0.384 75 F C 0.837 176.643 175.800 0.011 0.000 1.057 75 F CA 0.571 58.585 58.000 0.024 0.000 1.169 75 F CB 0.388 39.425 39.000 0.062 0.000 1.070 75 F HN 0.130 nan 8.300 nan 0.000 0.554 76 S N 3.323 118.904 115.700 -0.198 0.000 2.726 76 S HA 0.333 4.803 4.470 0.000 0.000 0.308 76 S C 0.700 175.229 174.600 -0.118 0.000 1.115 76 S CA -0.832 57.312 58.200 -0.093 0.000 0.965 76 S CB 1.411 64.569 63.200 -0.070 0.000 1.145 76 S HN 0.580 nan 8.310 nan 0.000 0.532 77 D N 0.612 120.996 120.400 -0.025 0.000 2.265 77 D HA -0.129 4.511 4.640 0.000 0.000 0.208 77 D C 1.535 177.826 176.300 -0.015 0.000 0.977 77 D CA 1.406 55.411 54.000 0.009 0.000 0.871 77 D CB -0.242 40.569 40.800 0.018 0.000 0.925 77 D HN 0.768 nan 8.370 nan 0.000 0.485 78 E N 1.539 121.705 120.200 -0.056 0.000 2.209 78 E HA -0.197 4.153 4.350 0.000 0.000 0.196 78 E C 1.678 178.247 176.600 -0.053 0.000 0.993 78 E CA 1.157 57.526 56.400 -0.052 0.000 0.819 78 E CB 0.055 29.715 29.700 -0.068 0.000 0.745 78 E HN 0.003 nan 8.360 nan 0.000 0.477 79 K N -0.053 120.272 120.400 -0.124 0.000 2.025 79 K HA -0.044 4.276 4.320 0.000 0.000 0.207 79 K C 2.201 178.912 176.600 0.184 0.000 1.049 79 K CA 1.258 57.501 56.287 -0.074 0.000 0.933 79 K CB -0.678 31.518 32.500 -0.506 0.000 0.714 79 K HN 0.151 nan 8.250 nan 0.000 0.438 80 V N 2.197 122.226 119.914 0.191 0.000 2.343 80 V HA -0.232 3.888 4.120 0.000 0.000 0.247 80 V C 2.277 178.411 176.094 0.068 0.000 1.051 80 V CA 1.668 64.067 62.300 0.166 0.000 1.036 80 V CB -0.403 31.507 31.823 0.144 0.000 0.654 80 V HN 0.330 nan 8.190 nan 0.000 0.451 81 K N 0.323 120.752 120.400 0.048 0.000 2.147 81 K HA -0.124 4.196 4.320 0.000 0.000 0.205 81 K C 2.254 178.870 176.600 0.027 0.000 1.049 81 K CA 1.443 57.745 56.287 0.026 0.000 0.936 81 K CB -0.634 31.875 32.500 0.015 0.000 0.722 81 K HN 0.572 nan 8.250 nan 0.000 0.446 82 G N 1.877 110.702 108.800 0.041 0.000 2.422 82 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 82 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 82 G C 1.465 176.396 174.900 0.051 0.000 1.146 82 G CA 0.425 45.554 45.100 0.049 0.000 0.769 82 G HN 0.059 nan 8.290 nan 0.000 0.547 83 I N 1.253 121.844 120.570 0.036 0.000 2.202 83 I HA -0.072 4.098 4.170 0.000 0.000 0.242 83 I C 2.645 178.764 176.117 0.004 0.000 1.091 83 I CA 0.868 62.158 61.300 -0.016 0.000 1.368 83 I CB -1.098 36.805 38.000 -0.161 0.000 1.058 83 I HN 0.243 nan 8.210 nan 0.000 0.410 84 E N 0.718 120.919 120.200 0.002 0.000 2.070 84 E HA -0.290 4.060 4.350 0.000 0.000 0.197 84 E C 1.980 178.591 176.600 0.018 0.000 1.004 84 E CA 1.365 57.770 56.400 0.009 0.000 0.805 84 E CB -0.405 29.300 29.700 0.008 0.000 0.744 84 E HN 0.588 nan 8.360 nan 0.000 0.451 85 E N 0.844 121.055 120.200 0.018 0.000 2.077 85 E HA -0.171 4.179 4.350 0.000 0.000 0.193 85 E C 2.373 178.982 176.600 0.016 0.000 0.989 85 E CA 0.667 57.073 56.400 0.010 0.000 0.800 85 E CB -0.030 29.673 29.700 0.006 0.000 0.746 85 E HN 0.203 nan 8.360 nan 0.000 0.452 86 L N 0.620 121.874 121.223 0.052 0.000 2.027 86 L HA -0.180 4.160 4.340 0.000 0.000 0.206 86 L C 2.633 179.609 176.870 0.177 0.000 1.074 86 L CA 0.848 55.760 54.840 0.120 0.000 0.745 86 L CB -0.357 41.818 42.059 0.193 0.000 0.898 86 L HN 0.204 nan 8.230 nan 0.000 0.433 87 I N -0.438 120.202 120.570 0.117 0.000 2.151 87 I HA -0.356 3.814 4.170 0.000 0.000 0.243 87 I C 2.523 178.694 176.117 0.091 0.000 1.080 87 I CA 1.828 63.192 61.300 0.106 0.000 1.339 87 I CB -0.537 37.496 38.000 0.054 0.000 1.039 87 I HN 0.304 nan 8.210 nan 0.000 0.409 88 T N 0.639 115.221 114.554 0.047 0.000 2.708 88 T HA -0.129 4.222 4.350 0.000 0.000 0.266 88 T C 1.707 176.406 174.700 -0.002 0.000 1.037 88 T CA 1.411 63.523 62.100 0.021 0.000 1.146 88 T CB -0.295 68.576 68.868 0.004 0.000 0.865 88 T HN 0.320 nan 8.240 nan 0.000 0.435 89 N N 0.364 119.037 118.700 -0.047 0.000 2.188 89 N HA -0.060 4.680 4.740 0.000 0.000 0.184 89 N C 1.573 176.978 175.510 -0.175 0.000 1.018 89 N CA 1.120 54.087 53.050 -0.139 0.000 0.858 89 N CB -0.345 38.000 38.487 -0.236 0.000 0.989 89 N HN 0.437 nan 8.380 nan 0.000 0.426 90 Y N 1.206 121.504 120.300 -0.004 0.000 2.395 90 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 90 Y C 2.542 178.434 175.900 -0.013 0.000 1.123 90 Y CA 0.443 58.536 58.100 -0.011 0.000 1.227 90 Y CB -0.206 38.244 38.460 -0.017 0.000 1.012 90 Y HN -0.032 nan 8.280 nan 0.000 0.552 91 S N -0.259 115.516 115.700 0.125 0.000 2.447 91 S HA -0.143 4.327 4.470 0.000 0.000 0.233 91 S C 1.759 176.385 174.600 0.044 0.000 1.006 91 S CA 0.884 59.129 58.200 0.076 0.000 0.957 91 S CB -0.194 63.043 63.200 0.061 0.000 0.773 91 S HN 0.420 nan 8.310 nan 0.000 0.507 92 K N 0.830 121.245 120.400 0.024 0.000 2.442 92 K HA -0.023 4.297 4.320 0.000 0.000 0.198 92 K C 1.680 178.288 176.600 0.012 0.000 1.042 92 K CA 0.732 57.023 56.287 0.007 0.000 0.958 92 K CB 0.028 32.519 32.500 -0.016 0.000 0.766 92 K HN 0.434 nan 8.250 nan 0.000 0.474 93 E N -0.153 120.065 120.200 0.030 0.000 2.216 93 E HA 0.015 4.365 4.350 0.000 0.000 0.192 93 E C 0.109 176.724 176.600 0.024 0.000 0.973 93 E CA 0.033 56.452 56.400 0.031 0.000 0.851 93 E CB 0.434 30.169 29.700 0.058 0.000 0.804 93 E HN 0.010 nan 8.360 nan 0.000 0.477 94 L N 1.472 122.711 121.223 0.027 0.000 2.456 94 L HA 0.272 4.612 4.340 0.000 0.000 0.257 94 L C 0.460 177.340 176.870 0.017 0.000 1.162 94 L CA 0.495 55.345 54.840 0.016 0.000 0.808 94 L CB 0.424 42.492 42.059 0.016 0.000 1.136 94 L HN -0.025 nan 8.230 nan 0.000 0.466 95 E N 0.348 120.557 120.200 0.015 0.000 2.281 95 E HA 0.421 4.772 4.350 0.000 0.000 0.262 95 E C -2.183 174.429 176.600 0.021 0.000 0.933 95 E CA -1.816 54.593 56.400 0.016 0.000 0.809 95 E CB 0.806 30.514 29.700 0.013 0.000 1.242 95 E HN 0.396 nan 8.360 nan 0.000 0.418 96 P HA -0.128 nan 4.420 nan 0.000 0.261 96 P C -0.790 176.524 177.300 0.022 0.000 1.158 96 P CA 0.098 63.208 63.100 0.017 0.000 0.758 96 P CB 0.224 31.930 31.700 0.010 0.000 0.763 97 L N 4.797 126.033 121.223 0.022 0.000 2.617 97 L HA 0.054 4.394 4.340 0.000 0.000 0.282 97 L C 1.574 178.433 176.870 -0.018 0.000 1.174 97 L CA 0.638 55.491 54.840 0.022 0.000 1.016 97 L CB -0.711 41.352 42.059 0.007 0.000 1.337 97 L HN 0.332 nan 8.230 nan 0.000 0.460 98 R N 2.005 122.511 120.500 0.010 0.000 2.092 98 R HA -0.061 4.279 4.340 0.000 0.000 0.226 98 R C 0.361 176.663 176.300 0.004 0.000 1.140 98 R CA 1.770 57.878 56.100 0.013 0.000 0.910 98 R CB 0.173 30.494 30.300 0.035 0.000 0.822 98 R HN 0.708 nan 8.270 nan 0.000 0.433 99 N N -1.686 117.044 118.700 0.050 0.000 2.776 99 N HA 0.223 4.963 4.740 0.000 0.000 0.319 99 N C -1.098 174.449 175.510 0.062 0.000 1.316 99 N CA -0.651 52.467 53.050 0.114 0.000 0.890 99 N CB 0.361 38.990 38.487 0.237 0.000 1.165 99 N HN -0.091 nan 8.380 nan 0.000 0.596 100 F N 0.502 120.549 119.950 0.161 0.000 2.396 100 F HA 0.339 4.866 4.527 0.000 0.000 0.343 100 F C 0.119 176.025 175.800 0.177 0.000 1.104 100 F CA -0.711 57.369 58.000 0.134 0.000 1.161 100 F CB 0.629 39.661 39.000 0.054 0.000 1.146 100 F HN -0.042 nan 8.300 nan 0.000 0.522 101 V N 5.112 125.239 119.914 0.356 0.000 2.439 101 V HA 0.339 4.459 4.120 0.000 0.000 0.282 101 V C 0.043 176.253 176.094 0.192 0.000 1.039 101 V CA -0.807 61.660 62.300 0.279 0.000 0.913 101 V CB 1.425 33.442 31.823 0.324 0.000 0.983 101 V HN 0.508 nan 8.190 nan 0.000 0.460 102 L N 6.007 127.278 121.223 0.080 0.000 2.317 102 L HA 0.473 4.813 4.340 0.000 0.000 0.281 102 L C -2.353 174.376 176.870 -0.235 0.000 1.024 102 L CA -1.965 52.857 54.840 -0.030 0.000 0.810 102 L CB 1.917 44.003 42.059 0.045 0.000 1.240 102 L HN 0.418 nan 8.230 nan 0.000 0.427 103 P HA 0.072 nan 4.420 nan 0.000 0.259 103 P C -0.053 177.099 177.300 -0.247 0.000 1.163 103 P CA 0.411 63.139 63.100 -0.619 0.000 0.760 103 P CB 0.465 31.948 31.700 -0.362 0.000 0.762 104 G N 0.735 109.447 108.800 -0.146 0.000 2.315 104 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 104 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 104 G C -0.319 174.577 174.900 -0.006 0.000 1.300 104 G CA 0.594 45.656 45.100 -0.063 0.000 0.843 104 G HN 0.804 nan 8.290 nan 0.000 0.527 105 G N -0.849 107.949 108.800 -0.003 0.000 2.603 105 G HA2 0.028 3.988 3.960 0.000 0.000 0.245 105 G HA3 0.028 3.988 3.960 0.000 0.000 0.245 105 G C 0.297 175.223 174.900 0.042 0.000 1.195 105 G CA 0.610 45.726 45.100 0.026 0.000 0.953 105 G HN 1.806 nan 8.290 nan 0.000 0.566 106 H N 1.042 120.099 119.070 -0.021 0.000 2.707 106 H HA 0.315 4.871 4.556 0.000 0.000 0.359 106 H C 1.895 177.225 175.328 0.002 0.000 1.113 106 H CA 0.459 56.503 56.048 -0.007 0.000 1.422 106 H CB 1.039 30.781 29.762 -0.033 0.000 1.443 106 H HN 0.537 nan 8.280 nan 0.000 0.591 107 I N 4.847 125.304 120.570 -0.189 0.000 2.151 107 I HA -0.275 3.895 4.170 0.000 0.000 0.243 107 I C 2.353 178.629 176.117 0.266 0.000 1.080 107 I CA 2.154 63.455 61.300 0.002 0.000 1.339 107 I CB -0.985 37.013 38.000 -0.003 0.000 1.039 107 I HN 0.758 nan 8.210 nan 0.000 0.409 108 A N -0.979 122.171 122.820 0.551 0.000 1.940 108 A HA -0.258 4.062 4.320 0.000 0.000 0.219 108 A C 2.531 180.230 177.584 0.190 0.000 1.176 108 A CA 2.212 54.494 52.037 0.407 0.000 0.631 108 A CB -1.315 17.859 19.000 0.291 0.000 0.814 108 A HN 0.549 nan 8.150 nan 0.000 0.446 109 S N -0.320 115.453 115.700 0.121 0.000 2.356 109 S HA -0.142 4.328 4.470 0.000 0.000 0.223 109 S C 2.209 176.875 174.600 0.110 0.000 1.032 109 S CA 1.968 60.172 58.200 0.008 0.000 1.005 109 S CB -0.443 62.762 63.200 0.009 0.000 0.867 109 S HN 0.588 nan 8.310 nan 0.000 0.449 110 S N 0.462 116.221 115.700 0.098 0.000 2.382 110 S HA 0.007 4.477 4.470 0.000 0.000 0.228 110 S C 1.430 176.009 174.600 -0.036 0.000 1.027 110 S CA 1.308 59.521 58.200 0.022 0.000 0.991 110 S CB -0.545 62.544 63.200 -0.186 0.000 0.823 110 S HN 0.642 nan 8.310 nan 0.000 0.469 111 F N 1.091 121.093 119.950 0.085 0.000 2.407 111 F HA 0.118 4.645 4.527 0.000 0.000 0.299 111 F C 1.893 177.714 175.800 0.035 0.000 1.097 111 F CA 0.415 58.452 58.000 0.061 0.000 1.422 111 F CB -0.222 38.810 39.000 0.052 0.000 1.067 111 F HN 0.122 nan 8.300 nan 0.000 0.539 112 L N -0.946 120.359 121.223 0.136 0.000 2.109 112 L HA -0.218 4.122 4.340 0.000 0.000 0.207 112 L C 2.536 179.386 176.870 -0.034 0.000 1.086 112 L CA 0.938 55.774 54.840 -0.006 0.000 0.760 112 L CB -0.651 41.318 42.059 -0.150 0.000 0.910 112 L HN 0.224 nan 8.230 nan 0.000 0.437 113 H N -0.470 118.620 119.070 0.034 0.000 2.353 113 H HA -0.174 4.382 4.556 0.000 0.000 0.300 113 H C 2.344 177.713 175.328 0.069 0.000 1.090 113 H CA 1.446 57.527 56.048 0.056 0.000 1.327 113 H CB -0.043 29.738 29.762 0.031 0.000 1.383 113 H HN 0.279 nan 8.280 nan 0.000 0.508 114 L N 0.470 121.805 121.223 0.187 0.000 2.012 114 L HA -0.192 4.148 4.340 0.000 0.000 0.210 114 L C 2.674 179.627 176.870 0.138 0.000 1.073 114 L CA 1.312 56.244 54.840 0.154 0.000 0.748 114 L CB -0.570 41.609 42.059 0.200 0.000 0.891 114 L HN 0.204 nan 8.230 nan 0.000 0.431 115 A N -0.134 122.768 122.820 0.136 0.000 1.908 115 A HA -0.296 4.024 4.320 0.000 0.000 0.218 115 A C 2.374 180.003 177.584 0.076 0.000 1.181 115 A CA 1.961 54.055 52.037 0.096 0.000 0.627 115 A CB -0.665 18.380 19.000 0.075 0.000 0.818 115 A HN 0.459 nan 8.150 nan 0.000 0.445 116 R N -0.492 120.054 120.500 0.076 0.000 2.083 116 R HA -0.133 4.207 4.340 0.000 0.000 0.237 116 R C 2.320 178.666 176.300 0.077 0.000 1.137 116 R CA 1.546 57.692 56.100 0.077 0.000 0.951 116 R CB -0.411 29.957 30.300 0.114 0.000 0.851 116 R HN 0.459 nan 8.270 nan 0.000 0.434 117 A N 0.070 122.945 122.820 0.091 0.000 1.898 117 A HA -0.088 4.232 4.320 0.000 0.000 0.216 117 A C 2.249 179.868 177.584 0.058 0.000 1.181 117 A CA 1.500 53.581 52.037 0.072 0.000 0.620 117 A CB -0.458 18.589 19.000 0.077 0.000 0.819 117 A HN 0.235 nan 8.150 nan 0.000 0.442 118 V N -1.047 118.906 119.914 0.065 0.000 2.427 118 V HA -0.274 3.846 4.120 0.000 0.000 0.248 118 V C 2.671 178.793 176.094 0.047 0.000 1.051 118 V CA 1.784 64.117 62.300 0.055 0.000 1.048 118 V CB -0.998 30.862 31.823 0.062 0.000 0.666 118 V HN 0.808 nan 8.190 nan 0.000 0.456 119 C N 0.503 119.833 119.300 0.051 0.000 2.425 119 C HA -0.161 4.299 4.460 0.000 0.000 0.277 119 C C 2.986 178.000 174.990 0.040 0.000 1.280 119 C CA 1.265 60.311 59.018 0.047 0.000 1.744 119 C CB -1.042 26.727 27.740 0.048 0.000 1.989 119 C HN 0.530 nan 8.230 nan 0.000 0.491 120 R N 0.071 120.593 120.500 0.036 0.000 2.092 120 R HA -0.109 4.231 4.340 0.000 0.000 0.231 120 R C 2.536 178.851 176.300 0.025 0.000 1.119 120 R CA 1.764 57.880 56.100 0.027 0.000 0.970 120 R CB -0.450 29.865 30.300 0.024 0.000 0.864 120 R HN 0.638 nan 8.270 nan 0.000 0.440 121 R N 0.794 121.311 120.500 0.027 0.000 2.081 121 R HA -0.095 4.245 4.340 0.000 0.000 0.235 121 R C 2.065 178.378 176.300 0.021 0.000 1.131 121 R CA 1.690 57.803 56.100 0.022 0.000 0.960 121 R CB -0.312 30.003 30.300 0.024 0.000 0.856 121 R HN 0.198 nan 8.270 nan 0.000 0.436 122 A N 0.674 123.509 122.820 0.024 0.000 1.969 122 A HA -0.171 4.149 4.320 0.000 0.000 0.218 122 A C 2.054 179.652 177.584 0.023 0.000 1.169 122 A CA 1.507 53.555 52.037 0.019 0.000 0.635 122 A CB -0.530 18.484 19.000 0.022 0.000 0.810 122 A HN 0.628 nan 8.150 nan 0.000 0.445 123 E N -0.147 120.071 120.200 0.030 0.000 2.072 123 E HA -0.187 4.163 4.350 0.000 0.000 0.191 123 E C 2.264 178.880 176.600 0.028 0.000 0.985 123 E CA 0.896 57.318 56.400 0.035 0.000 0.801 123 E CB -0.078 29.643 29.700 0.034 0.000 0.750 123 E HN 0.608 nan 8.360 nan 0.000 0.452 124 R N 0.049 120.562 120.500 0.021 0.000 2.081 124 R HA -0.072 4.268 4.340 0.000 0.000 0.235 124 R C 2.602 178.911 176.300 0.015 0.000 1.131 124 R CA 1.442 57.551 56.100 0.016 0.000 0.960 124 R CB -0.265 30.043 30.300 0.012 0.000 0.856 124 R HN 0.057 nan 8.270 nan 0.000 0.436 125 S N 0.618 116.326 115.700 0.013 0.000 2.356 125 S HA -0.096 4.374 4.470 0.000 0.000 0.223 125 S C 2.165 176.772 174.600 0.011 0.000 1.032 125 S CA 1.258 59.463 58.200 0.009 0.000 1.005 125 S CB -0.183 63.020 63.200 0.004 0.000 0.867 125 S HN 0.072 nan 8.310 nan 0.000 0.449 126 V N 1.491 121.414 119.914 0.016 0.000 2.427 126 V HA -0.113 4.007 4.120 0.000 0.000 0.248 126 V C 2.283 178.400 176.094 0.038 0.000 1.051 126 V CA 1.227 63.542 62.300 0.026 0.000 1.048 126 V CB -0.674 31.171 31.823 0.036 0.000 0.666 126 V HN 0.326 nan 8.190 nan 0.000 0.456 127 V N -0.274 119.661 119.914 0.034 0.000 2.407 127 V HA -0.270 3.850 4.120 0.000 0.000 0.248 127 V C 2.571 178.679 176.094 0.022 0.000 1.055 127 V CA 2.569 64.887 62.300 0.031 0.000 1.049 127 V CB -0.885 30.954 31.823 0.026 0.000 0.662 127 V HN 0.596 nan 8.190 nan 0.000 0.455 128 T N 0.372 114.936 114.554 0.017 0.000 2.759 128 T HA -0.131 4.219 4.350 0.000 0.000 0.269 128 T C 1.781 176.489 174.700 0.013 0.000 1.042 128 T CA 1.490 63.597 62.100 0.012 0.000 1.140 128 T CB -0.238 68.636 68.868 0.009 0.000 0.864 128 T HN 0.334 nan 8.240 nan 0.000 0.455 129 L N 0.282 121.515 121.223 0.016 0.000 2.179 129 L HA 0.061 4.401 4.340 0.000 0.000 0.208 129 L C 2.350 179.233 176.870 0.023 0.000 1.096 129 L CA 0.337 55.187 54.840 0.017 0.000 0.779 129 L CB -0.476 41.595 42.059 0.020 0.000 0.922 129 L HN 0.229 nan 8.230 nan 0.000 0.443 130 L N 0.559 121.799 121.223 0.029 0.000 2.083 130 L HA -0.187 4.153 4.340 0.000 0.000 0.209 130 L C 2.219 179.098 176.870 0.015 0.000 1.083 130 L CA 1.824 56.680 54.840 0.026 0.000 0.752 130 L CB -0.547 41.531 42.059 0.032 0.000 0.899 130 L HN 0.108 nan 8.230 nan 0.000 0.433 131 K N -0.414 119.994 120.400 0.013 0.000 2.555 131 K HA -0.038 4.282 4.320 0.000 0.000 0.193 131 K C 0.956 177.560 176.600 0.006 0.000 1.032 131 K CA 0.880 57.172 56.287 0.008 0.000 1.004 131 K CB 0.014 32.518 32.500 0.008 0.000 0.804 131 K HN 0.515 nan 8.250 nan 0.000 0.496 132 E N -0.295 119.908 120.200 0.006 0.000 2.583 132 E HA 0.064 4.414 4.350 0.000 0.000 0.213 132 E C -0.304 176.298 176.600 0.003 0.000 0.989 132 E CA -0.146 56.256 56.400 0.004 0.000 0.991 132 E CB 0.972 30.674 29.700 0.003 0.000 1.040 132 E HN 0.034 nan 8.360 nan 0.000 0.481 133 S N 0.714 116.417 115.700 0.005 0.000 3.672 133 S HA -0.189 4.281 4.470 0.000 0.000 0.319 133 S C 0.494 175.097 174.600 0.006 0.000 1.151 133 S CA 0.917 59.118 58.200 0.003 0.000 0.911 133 S CB -0.966 62.233 63.200 -0.002 0.000 0.939 133 S HN 0.327 nan 8.310 nan 0.000 0.524 134 K N 0.154 120.562 120.400 0.014 0.000 2.414 134 K HA 0.597 4.917 4.320 0.000 0.000 0.204 134 K C 0.166 176.794 176.600 0.047 0.000 1.026 134 K CA 0.602 56.901 56.287 0.019 0.000 1.108 134 K CB 1.150 33.656 32.500 0.010 0.000 0.855 134 K HN 0.470 nan 8.250 nan 0.000 0.517 135 A N 0.731 123.588 122.820 0.062 0.000 2.610 135 A HA 0.532 4.852 4.320 0.000 0.000 0.291 135 A C -1.550 176.051 177.584 0.028 0.000 1.086 135 A CA -0.920 51.206 52.037 0.148 0.000 0.677 135 A CB 1.168 20.268 19.000 0.168 0.000 1.278 135 A HN 0.067 nan 8.150 nan 0.000 0.414 136 K N 0.377 120.682 120.400 -0.158 0.000 2.123 136 K HA 0.395 4.715 4.320 0.000 0.000 0.259 136 K C 0.373 176.868 176.600 -0.175 0.000 0.960 136 K CA -0.502 55.584 56.287 -0.335 0.000 0.872 136 K CB 1.624 33.703 32.500 -0.701 0.000 1.079 136 K HN 0.751 nan 8.250 nan 0.000 0.440 137 E N 0.655 120.808 120.200 -0.078 0.000 2.160 137 E HA -0.208 4.142 4.350 0.000 0.000 0.195 137 E C 1.613 178.236 176.600 0.038 0.000 0.991 137 E CA 1.008 57.406 56.400 -0.003 0.000 0.810 137 E CB 0.096 29.799 29.700 0.004 0.000 0.742 137 E HN 0.372 nan 8.360 nan 0.000 0.466 138 V N 0.638 120.560 119.914 0.014 0.000 2.626 138 V HA -0.265 3.855 4.120 0.000 0.000 0.252 138 V C 1.630 177.890 176.094 0.276 0.000 1.067 138 V CA 1.902 64.289 62.300 0.144 0.000 1.081 138 V CB -0.344 31.581 31.823 0.169 0.000 0.686 138 V HN 0.354 nan 8.190 nan 0.000 0.468 139 H N -0.061 119.079 119.070 0.116 0.000 2.299 139 H HA -0.030 4.526 4.556 0.000 0.000 0.302 139 H C 2.375 177.762 175.328 0.100 0.000 1.078 139 H CA 1.222 57.290 56.048 0.032 0.000 1.323 139 H CB -0.152 29.576 29.762 -0.056 0.000 1.381 139 H HN 0.540 nan 8.280 nan 0.000 0.498 140 A N 1.201 124.148 122.820 0.213 0.000 1.930 140 A HA -0.187 4.133 4.320 0.000 0.000 0.217 140 A C 2.174 179.842 177.584 0.140 0.000 1.175 140 A CA 1.626 53.747 52.037 0.140 0.000 0.627 140 A CB -0.381 18.674 19.000 0.092 0.000 0.815 140 A HN 0.306 nan 8.150 nan 0.000 0.443 141 K N -1.796 118.696 120.400 0.153 0.000 2.057 141 K HA -0.185 4.135 4.320 0.000 0.000 0.206 141 K C 1.920 178.621 176.600 0.169 0.000 1.050 141 K CA 1.600 57.967 56.287 0.134 0.000 0.935 141 K CB -0.379 32.193 32.500 0.120 0.000 0.715 141 K HN 0.525 nan 8.250 nan 0.000 0.439 142 Y N 1.480 121.870 120.300 0.149 0.000 2.128 142 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 142 Y C 1.738 177.709 175.900 0.119 0.000 1.154 142 Y CA 1.713 59.919 58.100 0.177 0.000 1.149 142 Y CB -0.179 38.471 38.460 0.316 0.000 0.976 142 Y HN 0.004 nan 8.280 nan 0.000 0.505 143 L N 0.462 121.833 121.223 0.246 0.000 2.083 143 L HA -0.274 4.066 4.340 0.000 0.000 0.209 143 L C 2.569 179.454 176.870 0.025 0.000 1.083 143 L CA 1.561 56.475 54.840 0.123 0.000 0.752 143 L CB -0.815 41.324 42.059 0.135 0.000 0.899 143 L HN 0.408 nan 8.230 nan 0.000 0.433 144 N N 0.509 119.230 118.700 0.035 0.000 2.069 144 N HA -0.208 4.532 4.740 0.000 0.000 0.191 144 N C 1.973 177.468 175.510 -0.026 0.000 1.031 144 N CA 1.385 54.441 53.050 0.009 0.000 0.852 144 N CB 0.090 38.591 38.487 0.022 0.000 1.018 144 N HN 0.222 nan 8.380 nan 0.000 0.423 145 R N 0.623 121.088 120.500 -0.058 0.000 2.115 145 R HA -0.046 4.294 4.340 0.000 0.000 0.226 145 R C 2.127 178.353 176.300 -0.124 0.000 1.100 145 R CA 0.183 56.231 56.100 -0.086 0.000 0.980 145 R CB -1.111 29.128 30.300 -0.102 0.000 0.875 145 R HN 0.298 nan 8.270 nan 0.000 0.445 146 L N 1.625 122.728 121.223 -0.200 0.000 2.012 146 L HA -0.174 4.166 4.340 0.000 0.000 0.210 146 L C 2.156 178.991 176.870 -0.059 0.000 1.073 146 L CA 2.179 56.913 54.840 -0.176 0.000 0.748 146 L CB -0.888 41.054 42.059 -0.194 0.000 0.891 146 L HN 0.196 nan 8.230 nan 0.000 0.431 147 S N -1.789 113.895 115.700 -0.027 0.000 2.383 147 S HA -0.205 4.265 4.470 0.000 0.000 0.229 147 S C 2.019 176.635 174.600 0.027 0.000 1.030 147 S CA 1.458 59.663 58.200 0.009 0.000 1.002 147 S CB -1.029 62.178 63.200 0.013 0.000 0.829 147 S HN 0.520 nan 8.310 nan 0.000 0.467 148 S N 2.104 117.808 115.700 0.006 0.000 2.356 148 S HA 0.005 4.475 4.470 0.000 0.000 0.223 148 S C 1.780 176.421 174.600 0.069 0.000 1.032 148 S CA 1.226 59.445 58.200 0.032 0.000 1.005 148 S CB -0.650 62.550 63.200 -0.000 0.000 0.867 148 S HN 0.460 nan 8.310 nan 0.000 0.449 149 L N 1.989 123.222 121.223 0.016 0.000 2.083 149 L HA -0.002 4.338 4.340 0.000 0.000 0.209 149 L C 1.901 178.754 176.870 -0.028 0.000 1.083 149 L CA 1.567 56.408 54.840 0.002 0.000 0.752 149 L CB -0.653 41.391 42.059 -0.024 0.000 0.899 149 L HN 0.280 nan 8.230 nan 0.000 0.433 150 L N -1.627 119.585 121.223 -0.019 0.000 2.083 150 L HA -0.237 4.103 4.340 0.000 0.000 0.209 150 L C 2.475 179.292 176.870 -0.088 0.000 1.083 150 L CA 1.640 56.448 54.840 -0.054 0.000 0.752 150 L CB -0.731 41.319 42.059 -0.016 0.000 0.899 150 L HN 0.326 nan 8.230 nan 0.000 0.433 151 F N 0.406 120.269 119.950 -0.144 0.000 2.075 151 F HA -0.229 4.298 4.527 0.000 0.000 0.297 151 F C 2.342 178.045 175.800 -0.162 0.000 1.113 151 F CA 1.658 59.555 58.000 -0.172 0.000 1.218 151 F CB -0.158 38.792 39.000 -0.083 0.000 0.984 151 F HN -0.271 nan 8.300 nan 0.000 0.472 152 V N 1.029 120.921 119.914 -0.036 0.000 2.332 152 V HA -0.336 3.784 4.120 0.000 0.000 0.248 152 V C 2.426 178.374 176.094 -0.243 0.000 1.055 152 V CA 2.009 64.242 62.300 -0.111 0.000 1.038 152 V CB -0.785 31.050 31.823 0.021 0.000 0.651 152 V HN 0.408 nan 8.190 nan 0.000 0.450 153 L N -0.105 120.950 121.223 -0.279 0.000 2.141 153 L HA -0.130 4.210 4.340 0.000 0.000 0.209 153 L C 2.691 179.343 176.870 -0.363 0.000 1.094 153 L CA 1.354 55.977 54.840 -0.360 0.000 0.763 153 L CB -0.755 41.094 42.059 -0.349 0.000 0.908 153 L HN 0.377 nan 8.230 nan 0.000 0.437 154 A N 0.218 122.788 122.820 -0.415 0.000 1.930 154 A HA -0.124 4.196 4.320 0.000 0.000 0.217 154 A C 2.223 179.586 177.584 -0.367 0.000 1.175 154 A CA 1.205 52.980 52.037 -0.438 0.000 0.627 154 A CB -0.518 18.029 19.000 -0.754 0.000 0.815 154 A HN 0.360 nan 8.150 nan 0.000 0.443 155 L N -0.690 120.282 121.223 -0.418 0.000 2.109 155 L HA -0.113 4.227 4.340 0.000 0.000 0.207 155 L C 2.462 179.212 176.870 -0.200 0.000 1.086 155 L CA 0.718 55.383 54.840 -0.293 0.000 0.760 155 L CB -0.555 41.317 42.059 -0.311 0.000 0.910 155 L HN 0.223 nan 8.230 nan 0.000 0.437 156 V N -0.535 119.251 119.914 -0.213 0.000 2.295 156 V HA -0.235 3.885 4.120 0.000 0.000 0.246 156 V C 2.471 178.437 176.094 -0.214 0.000 1.049 156 V CA 1.463 63.669 62.300 -0.157 0.000 1.024 156 V CB -0.168 31.568 31.823 -0.146 0.000 0.648 156 V HN 0.175 nan 8.190 nan 0.000 0.447 157 V N 0.603 120.304 119.914 -0.354 0.000 2.287 157 V HA -0.275 3.845 4.120 0.000 0.000 0.248 157 V C 2.357 178.244 176.094 -0.345 0.000 1.053 157 V CA 2.293 64.255 62.300 -0.563 0.000 1.027 157 V CB -0.884 30.501 31.823 -0.729 0.000 0.646 157 V HN 0.553 nan 8.190 nan 0.000 0.447 158 N N 0.026 118.602 118.700 -0.207 0.000 2.120 158 N HA -0.174 4.566 4.740 0.000 0.000 0.188 158 N C 1.859 177.332 175.510 -0.062 0.000 1.024 158 N CA 1.478 54.474 53.050 -0.089 0.000 0.852 158 N CB -0.332 38.123 38.487 -0.053 0.000 1.003 158 N HN 0.505 nan 8.380 nan 0.000 0.424 159 K N 1.014 121.371 120.400 -0.072 0.000 2.057 159 K HA -0.003 4.317 4.320 0.000 0.000 0.206 159 K C 1.882 178.472 176.600 -0.016 0.000 1.050 159 K CA 0.942 57.209 56.287 -0.034 0.000 0.935 159 K CB 0.119 32.602 32.500 -0.029 0.000 0.715 159 K HN 0.103 nan 8.250 nan 0.000 0.439 160 R N -0.354 120.129 120.500 -0.028 0.000 2.148 160 R HA -0.056 4.285 4.340 0.000 0.000 0.227 160 R C 1.804 178.128 176.300 0.039 0.000 1.103 160 R CA 1.662 57.773 56.100 0.019 0.000 0.983 160 R CB -0.116 30.218 30.300 0.057 0.000 0.874 160 R HN 0.345 nan 8.270 nan 0.000 0.451 161 T N -1.976 112.588 114.554 0.018 0.000 3.105 161 T HA 0.109 4.459 4.350 0.000 0.000 0.253 161 T C 0.133 174.873 174.700 0.066 0.000 1.047 161 T CA -0.489 61.654 62.100 0.071 0.000 0.944 161 T CB -0.018 68.916 68.868 0.110 0.000 1.016 161 T HN 0.109 nan 8.240 nan 0.000 0.544 162 N N 2.319 121.041 118.700 0.037 0.000 2.727 162 N HA -0.132 4.608 4.740 0.000 0.000 0.251 162 N C -1.336 174.195 175.510 0.036 0.000 1.040 162 N CA 0.492 53.561 53.050 0.032 0.000 0.712 162 N CB -1.612 36.896 38.487 0.035 0.000 0.912 162 N HN 0.598 nan 8.380 nan 0.000 0.545 163 N N 0.806 119.525 118.700 0.032 0.000 2.407 163 N HA 0.362 5.102 4.740 0.000 0.000 0.277 163 N C -2.552 172.970 175.510 0.019 0.000 0.995 163 N CA -1.051 52.021 53.050 0.035 0.000 0.903 163 N CB 1.835 40.358 38.487 0.060 0.000 1.218 163 N HN -0.021 nan 8.380 nan 0.000 0.487 164 P HA 0.109 nan 4.420 nan 0.000 0.271 164 P C -0.291 177.018 177.300 0.016 0.000 1.218 164 P CA -0.098 63.011 63.100 0.015 0.000 0.780 164 P CB 0.756 32.465 31.700 0.015 0.000 0.901 165 N N 0.672 119.383 118.700 0.018 0.000 2.483 165 N HA 0.184 4.924 4.740 0.000 0.000 0.269 165 N C -0.662 174.868 175.510 0.033 0.000 1.209 165 N CA -0.236 52.829 53.050 0.025 0.000 0.969 165 N CB 0.595 39.101 38.487 0.032 0.000 1.173 165 N HN 0.061 nan 8.380 nan 0.000 0.475 166 V N 2.591 122.524 119.914 0.031 0.000 2.383 166 V HA 0.371 4.491 4.120 0.000 0.000 0.275 166 V C 0.671 176.815 176.094 0.083 0.000 1.036 166 V CA -0.778 61.545 62.300 0.038 0.000 0.889 166 V CB 0.404 32.236 31.823 0.015 0.000 0.985 166 V HN 0.490 nan 8.190 nan 0.000 0.459 167 I N 0.920 121.549 120.570 0.099 0.000 2.577 167 I HA 0.631 4.801 4.170 0.000 0.000 0.305 167 I C -0.024 176.215 176.117 0.203 0.000 0.986 167 I CA -0.663 60.739 61.300 0.169 0.000 1.189 167 I CB 1.236 39.324 38.000 0.147 0.000 1.355 167 I HN 0.711 nan 8.210 nan 0.000 0.476 168 W N 0.000 121.355 121.300 0.092 0.000 2.388 168 W HA 0.000 4.660 4.660 0.000 0.000 0.303 168 W CA 0.000 57.373 57.345 0.047 0.000 1.226 168 W CB 0.000 29.478 29.460 0.030 0.000 1.126 168 W HN 0.000 nan 8.180 nan 0.000 0.535