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 3met_1_B DATA FIRST_RESID 118 DATA SEQUENCE VLXTLLQQSA XTLPLWIGKP GDKPPPLCGA IPASGDYVAR PGDKVAARVK DATA SEQUENCE AVDGDEQWIL AEVVSYSHAT NKYEVDDIDE EGKERHTLSR RRVIPLPQWK DATA SEQUENCE ANPETDPEAL FQKEQLVLAL YPQTTCFYRA LIHAPPQRPQ DDYSVLFEDT DATA SEQUENCE SYADGYSPPL NVAQRYVVAC KEPK 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 118 V HA 0.000 nan 4.120 nan 0.000 0.244 118 V C 0.000 176.103 176.094 0.015 0.000 1.182 118 V CA 0.000 62.308 62.300 0.013 0.000 1.235 118 V CB 0.000 31.831 31.823 0.013 0.000 1.184 122 L N 1.694 122.942 121.223 0.042 0.000 2.046 122 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 122 L C 2.305 179.224 176.870 0.082 0.000 1.077 122 L CA 1.472 56.344 54.840 0.053 0.000 0.747 122 L CB -0.511 41.576 42.059 0.046 0.000 0.896 122 L HN 0.270 nan 8.230 nan 0.000 0.432 123 L N -0.986 120.286 121.223 0.082 0.000 2.093 123 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 123 L C 2.747 179.754 176.870 0.228 0.000 1.085 123 L CA 0.801 55.726 54.840 0.142 0.000 0.755 123 L CB -0.595 41.471 42.059 0.012 0.000 0.904 123 L HN 0.350 nan 8.230 nan 0.000 0.435 124 Q N 0.546 120.433 119.800 0.144 0.000 2.050 124 Q HA -0.259 4.079 4.340 -0.002 0.000 0.202 124 Q C 2.304 178.373 176.000 0.115 0.000 0.980 124 Q CA 2.639 58.526 55.803 0.142 0.000 0.840 124 Q CB -0.162 28.626 28.738 0.083 0.000 0.898 124 Q HN 0.615 nan 8.270 nan 0.000 0.424 125 Q N -0.047 119.805 119.800 0.087 0.000 2.167 125 Q HA -0.075 4.264 4.340 -0.002 0.000 0.202 125 Q C 2.078 178.115 176.000 0.062 0.000 0.970 125 Q CA 1.902 57.742 55.803 0.062 0.000 0.855 125 Q CB -1.022 27.746 28.738 0.049 0.000 0.911 125 Q HN 0.500 nan 8.270 nan 0.000 0.438 126 S N -0.404 115.351 115.700 0.092 0.000 2.382 126 S HA 0.232 4.701 4.470 -0.002 0.000 0.228 126 S C 1.396 175.997 174.600 0.003 0.000 1.027 126 S CA 0.839 59.083 58.200 0.073 0.000 0.991 126 S CB -0.603 62.681 63.200 0.139 0.000 0.823 126 S HN 1.046 nan 8.310 nan 0.000 0.469 130 L N 5.413 126.623 121.223 -0.022 0.000 2.660 130 L HA 0.348 4.687 4.340 -0.002 0.000 0.272 130 L C -2.148 174.733 176.870 0.019 0.000 1.194 130 L CA -1.048 53.772 54.840 -0.033 0.000 0.945 130 L CB 0.030 42.056 42.059 -0.055 0.000 1.212 130 L HN 0.093 nan 8.230 nan 0.000 0.490 131 P HA 0.074 nan 4.420 nan 0.000 0.271 131 P C -0.490 176.961 177.300 0.252 0.000 1.218 131 P CA -0.340 62.834 63.100 0.124 0.000 0.780 131 P CB 0.644 32.430 31.700 0.144 0.000 0.901 132 L N 2.404 123.756 121.223 0.215 0.000 2.426 132 L HA 0.168 4.507 4.340 -0.002 0.000 0.271 132 L C 0.962 178.035 176.870 0.339 0.000 1.169 132 L CA -0.270 54.706 54.840 0.227 0.000 0.836 132 L CB 0.262 42.380 42.059 0.097 0.000 1.112 132 L HN 0.455 nan 8.230 nan 0.000 0.465 133 W N 5.879 127.237 121.300 0.097 0.000 2.419 133 W HA 0.248 4.905 4.660 -0.004 0.000 0.312 133 W C -1.000 175.446 176.519 -0.122 0.000 1.323 133 W CA -0.741 56.504 57.345 -0.166 0.000 1.293 133 W CB 0.676 29.909 29.460 -0.379 0.000 1.324 133 W HN 0.316 nan 8.180 nan 0.000 0.512 134 I N 8.360 128.377 120.570 -0.920 0.000 2.503 134 I HA 0.138 4.306 4.170 -0.002 0.000 0.277 134 I C 1.083 176.446 176.117 -1.257 0.000 1.078 134 I CA -0.171 60.664 61.300 -0.775 0.000 1.184 134 I CB -0.005 37.748 38.000 -0.413 0.000 1.353 134 I HN 0.562 nan 8.210 nan 0.000 0.490 135 G N 6.153 114.127 108.800 -1.377 0.000 3.078 135 G HA2 0.178 4.136 3.960 -0.002 0.000 0.163 135 G HA3 0.178 4.136 3.960 -0.002 0.000 0.163 135 G C 0.127 174.761 174.900 -0.443 0.000 1.894 135 G CA 0.079 44.592 45.100 -0.978 0.000 0.951 135 G HN 0.607 nan 8.290 nan 0.000 0.446 136 K N -0.657 119.618 120.400 -0.209 0.000 2.557 136 K HA 0.404 4.723 4.320 -0.002 0.000 0.261 136 K C -3.306 173.245 176.600 -0.081 0.000 0.932 136 K CA -1.694 54.511 56.287 -0.138 0.000 0.829 136 K CB 2.017 34.459 32.500 -0.097 0.000 1.358 136 K HN 0.053 nan 8.250 nan 0.000 0.430 137 P HA -0.053 nan 4.420 nan 0.000 0.257 137 P C 0.703 177.985 177.300 -0.031 0.000 1.162 137 P CA 2.013 65.085 63.100 -0.047 0.000 0.762 137 P CB 0.263 31.937 31.700 -0.044 0.000 0.753 138 G N 0.876 109.664 108.800 -0.020 0.000 2.232 138 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.226 138 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.226 138 G C 0.225 175.125 174.900 -0.000 0.000 0.996 138 G CA 0.059 45.153 45.100 -0.011 0.000 0.626 138 G HN 0.856 nan 8.290 nan 0.000 0.509 139 D N 1.046 121.452 120.400 0.011 0.000 2.308 139 D HA 0.816 5.455 4.640 -0.002 0.000 0.251 139 D C 0.420 176.756 176.300 0.060 0.000 1.127 139 D CA 1.215 55.242 54.000 0.045 0.000 0.876 139 D CB 0.447 41.300 40.800 0.088 0.000 1.176 139 D HN 1.301 nan 8.370 nan 0.000 0.446 140 K N 2.126 122.545 120.400 0.031 0.000 2.202 140 K HA 0.634 4.953 4.320 -0.002 0.000 0.264 140 K C -2.175 174.410 176.600 -0.026 0.000 1.010 140 K CA -1.017 55.269 56.287 -0.001 0.000 0.940 140 K CB -0.022 32.455 32.500 -0.037 0.000 0.983 140 K HN 0.661 nan 8.250 nan 0.000 0.475 141 P HA 0.318 nan 4.420 nan 0.000 0.279 141 P C -2.600 174.382 177.300 -0.531 0.000 1.239 141 P CA -1.322 61.557 63.100 -0.369 0.000 0.789 141 P CB 0.523 32.059 31.700 -0.272 0.000 0.933 142 P HA 0.296 nan 4.420 nan 0.000 0.274 142 P C -2.618 174.425 177.300 -0.428 0.000 1.246 142 P CA -1.918 60.779 63.100 -0.670 0.000 0.795 142 P CB -1.099 30.017 31.700 -0.974 0.000 1.006 143 P HA 0.016 nan 4.420 nan 0.000 0.264 143 P C 0.600 177.841 177.300 -0.098 0.000 1.179 143 P CA 0.564 63.554 63.100 -0.182 0.000 0.763 143 P CB -0.028 31.567 31.700 -0.174 0.000 0.806 144 L N -1.525 119.640 121.223 -0.097 0.000 4.696 144 L HA -0.238 4.100 4.340 -0.002 0.000 0.425 144 L C 0.445 177.430 176.870 0.192 0.000 1.115 144 L CA -0.000 54.834 54.840 -0.010 0.000 0.996 144 L CB -2.338 39.673 42.059 -0.080 0.000 2.077 144 L HN 0.475 nan 8.230 nan 0.000 0.792 145 C N 1.894 121.253 119.300 0.099 0.000 2.416 145 C HA 0.528 4.986 4.460 -0.002 0.000 0.355 145 C C 1.971 176.963 174.990 0.004 0.000 1.211 145 C CA 0.508 59.575 59.018 0.082 0.000 1.699 145 C CB -0.833 26.706 27.740 -0.336 0.000 2.310 145 C HN 0.856 nan 8.230 nan 0.000 0.539 146 G N 5.274 114.119 108.800 0.075 0.000 2.660 146 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.321 146 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.321 146 G C 1.196 176.032 174.900 -0.106 0.000 1.246 146 G CA 0.648 45.763 45.100 0.025 0.000 1.000 146 G HN 1.919 nan 8.290 nan 0.000 0.550 147 A N -0.205 122.412 122.820 -0.339 0.000 2.206 147 A HA 0.467 4.786 4.320 -0.002 0.000 0.211 147 A C 1.252 178.586 177.584 -0.416 0.000 1.158 147 A CA 0.861 52.426 52.037 -0.787 0.000 0.761 147 A CB -0.173 17.898 19.000 -1.548 0.000 0.801 147 A HN 0.640 nan 8.150 nan 0.000 0.473 148 I N 1.622 122.042 120.570 -0.249 0.000 2.517 148 I HA 0.146 4.315 4.170 -0.002 0.000 0.285 148 I C -2.386 173.643 176.117 -0.146 0.000 1.106 148 I CA -2.369 58.820 61.300 -0.185 0.000 1.402 148 I CB -0.100 37.791 38.000 -0.183 0.000 1.399 148 I HN 0.001 nan 8.210 nan 0.000 0.535 149 P HA 0.122 nan 4.420 nan 0.000 0.270 149 P C -0.172 177.050 177.300 -0.130 0.000 1.223 149 P CA -0.315 62.729 63.100 -0.093 0.000 0.785 149 P CB 0.599 32.265 31.700 -0.057 0.000 0.923 150 A N 2.149 124.875 122.820 -0.158 0.000 2.492 150 A HA 0.325 4.644 4.320 -0.002 0.000 0.236 150 A C 0.715 178.216 177.584 -0.139 0.000 1.078 150 A CA 0.107 51.982 52.037 -0.269 0.000 0.773 150 A CB -0.714 18.081 19.000 -0.341 0.000 1.023 150 A HN 0.644 nan 8.150 nan 0.000 0.504 151 S N 0.761 116.384 115.700 -0.128 0.000 2.580 151 S HA 0.323 4.792 4.470 -0.002 0.000 0.266 151 S C 1.463 176.095 174.600 0.054 0.000 1.354 151 S CA -0.156 58.037 58.200 -0.011 0.000 1.008 151 S CB 0.485 63.707 63.200 0.038 0.000 0.898 151 S HN 1.488 nan 8.310 nan 0.000 0.555 152 G N 0.373 109.200 108.800 0.045 0.000 2.491 152 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.218 152 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.218 152 G C 0.555 175.501 174.900 0.077 0.000 1.180 152 G CA 1.126 46.257 45.100 0.051 0.000 0.774 152 G HN 0.784 nan 8.290 nan 0.000 0.562 153 D N -1.303 119.145 120.400 0.079 0.000 2.895 153 D HA 0.229 4.868 4.640 -0.002 0.000 0.258 153 D C -0.700 175.640 176.300 0.065 0.000 1.311 153 D CA -0.819 53.218 54.000 0.062 0.000 0.843 153 D CB -0.297 40.523 40.800 0.033 0.000 1.055 153 D HN 0.216 nan 8.370 nan 0.000 0.486 154 Y N 0.193 120.483 120.300 -0.017 0.000 2.346 154 Y HA 0.371 4.920 4.550 -0.002 0.000 0.330 154 Y C -0.557 175.317 175.900 -0.044 0.000 1.178 154 Y CA -0.162 57.924 58.100 -0.025 0.000 1.331 154 Y CB 0.691 39.150 38.460 -0.002 0.000 1.253 154 Y HN -0.194 nan 8.280 nan 0.000 0.529 155 V N 6.300 125.688 119.914 -0.876 0.000 2.483 155 V HA 0.616 4.735 4.120 -0.002 0.000 0.297 155 V C -0.060 175.505 176.094 -0.881 0.000 1.027 155 V CA -0.985 60.893 62.300 -0.703 0.000 0.855 155 V CB 0.979 32.328 31.823 -0.790 0.000 0.995 155 V HN 1.041 nan 8.190 nan 0.000 0.424 156 A N 5.303 127.926 122.820 -0.327 0.000 2.425 156 A HA 0.639 4.957 4.320 -0.002 0.000 0.242 156 A C 0.313 177.893 177.584 -0.007 0.000 1.077 156 A CA -0.085 51.893 52.037 -0.099 0.000 0.781 156 A CB 0.264 19.305 19.000 0.069 0.000 1.020 156 A HN 0.865 nan 8.150 nan 0.000 0.494 157 R N 0.929 121.437 120.500 0.015 0.000 2.532 157 R HA 0.443 4.782 4.340 -0.002 0.000 0.272 157 R C -2.648 173.692 176.300 0.067 0.000 1.032 157 R CA -1.710 54.409 56.100 0.033 0.000 1.089 157 R CB 0.186 30.500 30.300 0.023 0.000 1.098 157 R HN 0.412 nan 8.270 nan 0.000 0.526 158 P HA -0.073 nan 4.420 nan 0.000 0.260 158 P C 0.473 177.805 177.300 0.053 0.000 1.172 158 P CA 1.452 64.595 63.100 0.073 0.000 0.760 158 P CB 0.488 32.225 31.700 0.062 0.000 0.773 159 G N 2.411 111.243 108.800 0.053 0.000 2.258 159 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.233 159 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.233 159 G C -0.020 174.903 174.900 0.039 0.000 1.006 159 G CA -0.285 44.840 45.100 0.042 0.000 0.620 159 G HN 0.500 nan 8.290 nan 0.000 0.511 160 D N 1.862 122.285 120.400 0.039 0.000 2.414 160 D HA 0.459 5.097 4.640 -0.002 0.000 0.242 160 D C 0.715 177.040 176.300 0.041 0.000 1.129 160 D CA 0.201 54.221 54.000 0.034 0.000 0.885 160 D CB 0.735 41.562 40.800 0.045 0.000 1.198 160 D HN 0.089 nan 8.370 nan 0.000 0.437 161 K N 0.757 121.187 120.400 0.051 0.000 2.218 161 K HA 0.460 4.778 4.320 -0.002 0.000 0.276 161 K C -0.050 176.594 176.600 0.073 0.000 1.022 161 K CA -0.621 55.718 56.287 0.087 0.000 0.946 161 K CB 1.243 33.824 32.500 0.135 0.000 1.000 161 K HN 0.345 nan 8.250 nan 0.000 0.468 162 V N -2.253 117.709 119.914 0.081 0.000 3.147 162 V HA 0.801 4.919 4.120 -0.002 0.000 0.306 162 V C -0.779 175.346 176.094 0.051 0.000 1.209 162 V CA -1.394 60.923 62.300 0.029 0.000 1.023 162 V CB 1.894 33.687 31.823 -0.049 0.000 1.059 162 V HN 0.706 nan 8.190 nan 0.000 0.435 163 A N 1.884 124.643 122.820 -0.100 0.000 2.320 163 A HA 0.934 5.253 4.320 -0.002 0.000 0.287 163 A C 0.281 177.990 177.584 0.207 0.000 1.181 163 A CA 0.080 52.016 52.037 -0.169 0.000 0.831 163 A CB 0.455 18.935 19.000 -0.867 0.000 1.102 163 A HN 2.368 nan 8.150 nan 0.000 0.513 164 A N 2.963 125.927 122.820 0.239 0.000 2.330 164 A HA 0.666 4.985 4.320 -0.002 0.000 0.313 164 A C 0.053 177.522 177.584 -0.192 0.000 1.124 164 A CA -0.689 51.384 52.037 0.059 0.000 0.774 164 A CB 0.700 19.688 19.000 -0.020 0.000 1.198 164 A HN 0.873 nan 8.150 nan 0.000 0.465 165 R N 2.916 123.008 120.500 -0.681 0.000 2.235 165 R HA 0.476 4.814 4.340 -0.002 0.000 0.338 165 R C -1.370 174.589 176.300 -0.570 0.000 1.087 165 R CA -0.104 55.340 56.100 -1.094 0.000 0.948 165 R CB 0.352 29.529 30.300 -1.871 0.000 1.099 165 R HN 0.476 nan 8.270 nan 0.000 0.483 166 V N 5.379 125.034 119.914 -0.432 0.000 2.394 166 V HA 0.195 4.314 4.120 -0.002 0.000 0.282 166 V C 0.145 176.093 176.094 -0.244 0.000 1.031 166 V CA -0.590 61.508 62.300 -0.336 0.000 0.881 166 V CB 1.447 33.011 31.823 -0.432 0.000 0.982 166 V HN 0.615 nan 8.190 nan 0.000 0.451 167 K N 4.309 124.605 120.400 -0.173 0.000 2.267 167 K HA 0.642 4.961 4.320 -0.002 0.000 0.282 167 K C 0.312 176.871 176.600 -0.068 0.000 1.078 167 K CA -0.338 55.879 56.287 -0.116 0.000 0.903 167 K CB 0.935 33.380 32.500 -0.092 0.000 1.111 167 K HN 0.846 nan 8.250 nan 0.000 0.475 168 A N 3.204 125.989 122.820 -0.058 0.000 2.366 168 A HA 0.012 4.331 4.320 -0.002 0.000 0.250 168 A C 1.297 178.872 177.584 -0.015 0.000 1.099 168 A CA -0.258 51.764 52.037 -0.026 0.000 0.794 168 A CB 0.625 19.611 19.000 -0.023 0.000 1.056 168 A HN 0.719 nan 8.150 nan 0.000 0.499 169 V N 0.393 120.305 119.914 -0.003 0.000 2.392 169 V HA -0.197 3.922 4.120 -0.002 0.000 0.249 169 V C 1.852 177.941 176.094 -0.008 0.000 1.059 169 V CA 3.000 65.299 62.300 -0.003 0.000 1.051 169 V CB -0.881 30.942 31.823 0.001 0.000 0.658 169 V HN 1.050 nan 8.190 nan 0.000 0.455 170 D N -0.927 119.468 120.400 -0.009 0.000 2.349 170 D HA 0.174 4.813 4.640 -0.002 0.000 0.224 170 D C 1.477 177.769 176.300 -0.014 0.000 1.029 170 D CA 0.984 54.978 54.000 -0.010 0.000 0.879 170 D CB -0.001 40.794 40.800 -0.008 0.000 0.906 170 D HN 0.694 nan 8.370 nan 0.000 0.528 171 G N 0.306 109.095 108.800 -0.019 0.000 2.176 171 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.232 171 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.232 171 G C -0.140 174.740 174.900 -0.032 0.000 0.986 171 G CA 0.026 45.111 45.100 -0.025 0.000 0.643 171 G HN 0.601 nan 8.290 nan 0.000 0.522 172 D N 1.317 121.699 120.400 -0.030 0.000 2.424 172 D HA 0.435 5.074 4.640 -0.002 0.000 0.244 172 D C 0.258 176.522 176.300 -0.060 0.000 1.134 172 D CA 0.247 54.228 54.000 -0.032 0.000 0.881 172 D CB 0.475 41.262 40.800 -0.022 0.000 1.191 172 D HN 0.189 nan 8.370 nan 0.000 0.445 173 E N 2.550 122.710 120.200 -0.067 0.000 2.151 173 E HA 0.284 4.633 4.350 -0.002 0.000 0.275 173 E C -0.817 175.710 176.600 -0.123 0.000 0.936 173 E CA -0.692 55.633 56.400 -0.125 0.000 0.777 173 E CB 1.783 31.405 29.700 -0.130 0.000 1.108 173 E HN 0.349 nan 8.360 nan 0.000 0.401 174 Q N 2.587 122.277 119.800 -0.184 0.000 2.285 174 Q HA 0.269 4.608 4.340 -0.002 0.000 0.269 174 Q C -1.900 173.987 176.000 -0.188 0.000 1.030 174 Q CA -0.496 55.221 55.803 -0.144 0.000 0.788 174 Q CB 0.846 29.522 28.738 -0.103 0.000 1.266 174 Q HN 0.424 nan 8.270 nan 0.000 0.438 175 W N 5.905 127.139 121.300 -0.109 0.000 2.356 175 W HA 0.430 5.089 4.660 -0.002 0.000 0.311 175 W C 0.319 176.866 176.519 0.047 0.000 1.328 175 W CA -0.340 56.974 57.345 -0.051 0.000 1.251 175 W CB 0.411 29.841 29.460 -0.051 0.000 1.280 175 W HN 0.580 nan 8.180 nan 0.000 0.524 176 I N 1.995 122.726 120.570 0.268 0.000 2.846 176 I HA 0.572 4.740 4.170 -0.002 0.000 0.307 176 I C -0.907 175.440 176.117 0.383 0.000 1.053 176 I CA -1.608 59.835 61.300 0.239 0.000 1.050 176 I CB 1.536 39.565 38.000 0.047 0.000 1.239 176 I HN 0.118 nan 8.210 nan 0.000 0.439 177 L N 4.614 126.043 121.223 0.342 0.000 2.360 177 L HA 0.733 5.071 4.340 -0.002 0.000 0.276 177 L C -0.044 176.937 176.870 0.185 0.000 1.121 177 L CA 0.558 55.608 54.840 0.350 0.000 0.845 177 L CB 0.232 42.382 42.059 0.153 0.000 1.143 177 L HN 0.927 nan 8.230 nan 0.000 0.452 178 A N 4.658 127.580 122.820 0.171 0.000 2.564 178 A HA 0.743 5.061 4.320 -0.002 0.000 0.288 178 A C -1.234 176.408 177.584 0.097 0.000 1.164 178 A CA -0.658 51.447 52.037 0.113 0.000 0.712 178 A CB 1.194 20.246 19.000 0.088 0.000 1.303 178 A HN 0.685 nan 8.150 nan 0.000 0.418 179 E N 0.461 120.709 120.200 0.079 0.000 2.234 179 E HA 0.549 4.898 4.350 -0.002 0.000 0.266 179 E C -1.372 175.261 176.600 0.055 0.000 0.877 179 E CA -0.621 55.818 56.400 0.065 0.000 0.758 179 E CB 1.824 31.565 29.700 0.068 0.000 1.170 179 E HN 0.457 nan 8.360 nan 0.000 0.415 180 V N 4.761 124.699 119.914 0.040 0.000 2.585 180 V HA -0.020 4.098 4.120 -0.002 0.000 0.296 180 V C 1.016 177.165 176.094 0.092 0.000 1.035 180 V CA 0.147 62.483 62.300 0.060 0.000 1.084 180 V CB 1.159 33.018 31.823 0.059 0.000 0.953 180 V HN 0.713 nan 8.190 nan 0.000 0.483 181 V N 3.228 123.211 119.914 0.115 0.000 2.627 181 V HA 0.157 4.275 4.120 -0.002 0.000 0.239 181 V C 0.763 176.927 176.094 0.116 0.000 1.077 181 V CA 1.338 63.697 62.300 0.098 0.000 1.103 181 V CB 0.777 32.648 31.823 0.080 0.000 0.802 181 V HN 0.968 nan 8.190 nan 0.000 0.482 182 S N -1.321 114.475 115.700 0.159 0.000 2.625 182 S HA 0.671 5.140 4.470 -0.002 0.000 0.271 182 S C -1.550 173.193 174.600 0.237 0.000 1.161 182 S CA -0.572 57.721 58.200 0.155 0.000 0.820 182 S CB 2.285 65.533 63.200 0.080 0.000 1.137 182 S HN 0.280 nan 8.310 nan 0.000 0.470 183 Y N 0.754 121.065 120.300 0.017 0.000 2.477 183 Y HA 0.723 5.272 4.550 -0.002 0.000 0.347 183 Y C -0.790 175.056 175.900 -0.090 0.000 0.981 183 Y CA -0.422 57.602 58.100 -0.127 0.000 1.033 183 Y CB 2.242 40.536 38.460 -0.277 0.000 1.245 183 Y HN 0.950 nan 8.280 nan 0.000 0.455 184 S N 4.752 119.899 115.700 -0.923 0.000 2.530 184 S HA 0.183 4.651 4.470 -0.002 0.000 0.322 184 S C 0.499 174.579 174.600 -0.866 0.000 1.085 184 S CA -0.531 57.291 58.200 -0.629 0.000 1.096 184 S CB 0.275 63.271 63.200 -0.340 0.000 0.988 184 S HN 1.031 nan 8.310 nan 0.000 0.466 185 H N 4.877 123.671 119.070 -0.460 0.000 2.421 185 H HA -0.079 4.476 4.556 -0.003 0.000 0.298 185 H C 1.889 177.121 175.328 -0.161 0.000 1.087 185 H CA 1.636 57.580 56.048 -0.173 0.000 1.330 185 H CB -0.048 29.725 29.762 0.019 0.000 1.388 185 H HN 0.786 nan 8.280 nan 0.000 0.526 186 A N 0.304 122.976 122.820 -0.247 0.000 1.927 186 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 186 A C 2.501 179.936 177.584 -0.249 0.000 1.185 186 A CA 2.931 54.828 52.037 -0.233 0.000 0.639 186 A CB -0.911 18.012 19.000 -0.129 0.000 0.820 186 A HN 0.692 nan 8.150 nan 0.000 0.451 187 T N -6.108 108.288 114.554 -0.263 0.000 2.975 187 T HA 0.203 4.552 4.350 -0.002 0.000 0.257 187 T C 0.597 175.168 174.700 -0.215 0.000 1.003 187 T CA 0.765 62.741 62.100 -0.207 0.000 0.932 187 T CB -0.024 68.742 68.868 -0.169 0.000 1.087 187 T HN 0.515 nan 8.240 nan 0.000 0.512 188 N N 0.995 119.499 118.700 -0.326 0.000 2.754 188 N HA -0.152 4.587 4.740 -0.002 0.000 0.248 188 N C -0.966 174.435 175.510 -0.183 0.000 1.093 188 N CA 0.729 53.643 53.050 -0.226 0.000 0.699 188 N CB -1.449 37.017 38.487 -0.034 0.000 1.016 188 N HN 0.706 nan 8.380 nan 0.000 0.552 189 K N 0.015 120.207 120.400 -0.347 0.000 2.328 189 K HA 0.441 4.760 4.320 -0.002 0.000 0.246 189 K C -0.742 175.732 176.600 -0.209 0.000 0.955 189 K CA -0.681 55.513 56.287 -0.155 0.000 0.817 189 K CB 1.126 33.579 32.500 -0.077 0.000 1.208 189 K HN 0.040 nan 8.250 nan 0.000 0.432 190 Y N 0.968 121.318 120.300 0.083 0.000 2.403 190 Y HA 0.216 4.764 4.550 -0.003 0.000 0.323 190 Y C 0.221 176.155 175.900 0.056 0.000 1.226 190 Y CA -0.441 57.729 58.100 0.117 0.000 1.235 190 Y CB 1.252 39.804 38.460 0.152 0.000 1.248 190 Y HN 0.418 nan 8.280 nan 0.000 0.489 191 E N 1.527 121.872 120.200 0.242 0.000 2.175 191 E HA 0.533 4.882 4.350 -0.002 0.000 0.278 191 E C -1.232 175.474 176.600 0.175 0.000 0.969 191 E CA -0.837 55.661 56.400 0.162 0.000 0.796 191 E CB 1.785 31.542 29.700 0.095 0.000 1.104 191 E HN 0.439 nan 8.360 nan 0.000 0.395 192 V N -0.540 119.461 119.914 0.145 0.000 2.914 192 V HA 0.562 4.680 4.120 -0.002 0.000 0.314 192 V C -0.973 175.199 176.094 0.131 0.000 1.084 192 V CA -1.021 61.347 62.300 0.115 0.000 0.963 192 V CB 2.283 34.150 31.823 0.073 0.000 1.025 192 V HN 0.444 nan 8.190 nan 0.000 0.432 193 D N 2.042 122.508 120.400 0.109 0.000 2.256 193 D HA 0.318 4.956 4.640 -0.002 0.000 0.240 193 D C -0.588 175.789 176.300 0.129 0.000 1.062 193 D CA 0.104 54.170 54.000 0.111 0.000 0.832 193 D CB 1.682 42.524 40.800 0.070 0.000 1.135 193 D HN 0.810 nan 8.370 nan 0.000 0.484 194 D N 2.015 122.520 120.400 0.175 0.000 2.531 194 D HA -0.122 4.517 4.640 -0.002 0.000 0.239 194 D C 1.193 177.547 176.300 0.089 0.000 1.144 194 D CA -0.128 53.953 54.000 0.134 0.000 0.869 194 D CB 0.752 41.651 40.800 0.166 0.000 1.160 194 D HN 0.258 nan 8.370 nan 0.000 0.484 195 I N 3.429 124.045 120.570 0.076 0.000 2.700 195 I HA -0.236 3.933 4.170 -0.002 0.000 0.261 195 I C 1.658 177.802 176.117 0.046 0.000 1.219 195 I CA 1.084 62.421 61.300 0.062 0.000 1.463 195 I CB -0.162 37.876 38.000 0.062 0.000 1.092 195 I HN 0.461 nan 8.210 nan 0.000 0.452 196 D N 1.346 121.771 120.400 0.042 0.000 2.347 196 D HA -0.043 4.596 4.640 -0.002 0.000 0.215 196 D C 1.319 177.638 176.300 0.032 0.000 0.976 196 D CA 1.190 55.208 54.000 0.031 0.000 0.884 196 D CB -0.441 40.375 40.800 0.026 0.000 0.915 196 D HN 0.419 nan 8.370 nan 0.000 0.526 197 E N -2.173 118.051 120.200 0.039 0.000 3.370 197 E HA -0.230 4.119 4.350 -0.002 0.000 0.291 197 E C 0.391 177.006 176.600 0.024 0.000 0.916 197 E CA 1.797 58.216 56.400 0.032 0.000 0.981 197 E CB -2.622 27.094 29.700 0.028 0.000 1.498 197 E HN 1.079 nan 8.360 nan 0.000 0.452 198 E N -0.952 119.264 120.200 0.026 0.000 2.266 198 E HA 0.732 5.081 4.350 -0.002 0.000 0.277 198 E C 1.826 178.435 176.600 0.015 0.000 1.018 198 E CA 0.698 57.110 56.400 0.019 0.000 0.840 198 E CB 0.401 30.112 29.700 0.020 0.000 1.082 198 E HN 2.070 nan 8.360 nan 0.000 0.395 199 G N 1.990 110.795 108.800 0.007 0.000 2.622 199 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.307 199 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.307 199 G C 0.072 174.966 174.900 -0.010 0.000 1.226 199 G CA 0.383 45.484 45.100 0.001 0.000 0.997 199 G HN 0.777 nan 8.290 nan 0.000 0.551 200 K N 2.768 123.155 120.400 -0.021 0.000 2.231 200 K HA 0.231 4.550 4.320 -0.002 0.000 0.275 200 K C 1.329 177.877 176.600 -0.087 0.000 1.105 200 K CA 0.321 56.575 56.287 -0.056 0.000 0.931 200 K CB 1.286 33.745 32.500 -0.069 0.000 1.296 200 K HN 0.797 nan 8.250 nan 0.000 0.446 201 E N 1.995 122.155 120.200 -0.067 0.000 2.474 201 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 201 E C 0.172 176.710 176.600 -0.103 0.000 1.041 201 E CA 0.111 56.493 56.400 -0.028 0.000 0.874 201 E CB 0.415 30.128 29.700 0.022 0.000 0.914 201 E HN 0.232 nan 8.360 nan 0.000 0.498 202 R N 0.731 121.089 120.500 -0.236 0.000 2.404 202 R HA 0.220 4.559 4.340 -0.002 0.000 0.291 202 R C -0.759 175.246 176.300 -0.492 0.000 1.025 202 R CA -0.295 55.681 56.100 -0.205 0.000 0.991 202 R CB 0.693 30.934 30.300 -0.098 0.000 1.053 202 R HN 0.114 nan 8.270 nan 0.000 0.479 203 H N 1.925 121.004 119.070 0.016 0.000 2.782 203 H HA 0.203 4.757 4.556 -0.002 0.000 0.347 203 H C -0.862 174.481 175.328 0.025 0.000 1.038 203 H CA -0.736 55.318 56.048 0.010 0.000 1.255 203 H CB 2.294 32.055 29.762 -0.002 0.000 1.623 203 H HN 0.539 nan 8.280 nan 0.000 0.525 204 T N 5.495 120.118 114.554 0.114 0.000 2.771 204 T HA 0.499 4.847 4.350 -0.002 0.000 0.291 204 T C 0.477 175.230 174.700 0.088 0.000 0.954 204 T CA -0.614 61.537 62.100 0.085 0.000 1.045 204 T CB 0.213 69.102 68.868 0.034 0.000 0.917 204 T HN 0.428 nan 8.240 nan 0.000 0.484 205 L N 0.272 121.560 121.223 0.109 0.000 2.568 205 L HA 0.794 5.132 4.340 -0.002 0.000 0.257 205 L C -0.035 176.913 176.870 0.130 0.000 1.024 205 L CA -1.350 53.541 54.840 0.085 0.000 0.854 205 L CB 1.774 43.859 42.059 0.043 0.000 1.460 205 L HN 0.580 nan 8.230 nan 0.000 0.409 206 S N 0.205 115.958 115.700 0.089 0.000 2.573 206 S HA 0.146 4.615 4.470 -0.002 0.000 0.277 206 S C 0.954 175.685 174.600 0.218 0.000 1.346 206 S CA 0.240 58.506 58.200 0.111 0.000 1.034 206 S CB 1.307 64.545 63.200 0.063 0.000 0.879 206 S HN 0.943 nan 8.310 nan 0.000 0.528 207 R N 2.061 122.716 120.500 0.259 0.000 2.117 207 R HA -0.169 4.169 4.340 -0.002 0.000 0.243 207 R C 2.411 178.880 176.300 0.282 0.000 1.143 207 R CA 1.928 58.260 56.100 0.388 0.000 0.968 207 R CB -0.317 30.147 30.300 0.274 0.000 0.863 207 R HN 0.890 nan 8.270 nan 0.000 0.444 208 R N -0.176 120.435 120.500 0.184 0.000 2.316 208 R HA -0.025 4.314 4.340 -0.002 0.000 0.202 208 R C 0.899 177.305 176.300 0.177 0.000 1.029 208 R CA 0.902 57.101 56.100 0.165 0.000 1.018 208 R CB -0.081 30.291 30.300 0.120 0.000 0.888 208 R HN 0.179 nan 8.270 nan 0.000 0.471 209 R N 0.985 121.554 120.500 0.114 0.000 2.426 209 R HA 0.234 4.573 4.340 -0.002 0.000 0.263 209 R C -0.744 175.590 176.300 0.058 0.000 0.961 209 R CA -0.087 55.990 56.100 -0.038 0.000 1.086 209 R CB 1.062 31.264 30.300 -0.163 0.000 1.186 209 R HN -0.029 nan 8.270 nan 0.000 0.537 210 V N 1.766 121.809 119.914 0.215 0.000 2.525 210 V HA 0.380 4.498 4.120 -0.002 0.000 0.299 210 V C -0.471 175.716 176.094 0.155 0.000 1.034 210 V CA -0.712 61.668 62.300 0.133 0.000 0.863 210 V CB 2.293 34.028 31.823 -0.147 0.000 0.999 210 V HN 0.112 nan 8.190 nan 0.000 0.423 211 I N 6.929 127.561 120.570 0.102 0.000 2.355 211 I HA 0.414 4.583 4.170 -0.002 0.000 0.288 211 I C -2.470 173.617 176.117 -0.051 0.000 0.999 211 I CA -2.130 59.149 61.300 -0.035 0.000 1.163 211 I CB 2.365 40.219 38.000 -0.244 0.000 1.316 211 I HN 0.402 nan 8.210 nan 0.000 0.454 212 P HA 0.155 nan 4.420 nan 0.000 0.271 212 P C -0.365 176.921 177.300 -0.023 0.000 1.216 212 P CA -0.148 62.961 63.100 0.014 0.000 0.771 212 P CB 0.498 32.252 31.700 0.090 0.000 0.864 213 L N 4.723 125.947 121.223 0.001 0.000 2.464 213 L HA 0.239 4.578 4.340 -0.002 0.000 0.264 213 L C -1.742 175.121 176.870 -0.012 0.000 1.199 213 L CA -1.920 52.932 54.840 0.020 0.000 0.818 213 L CB -0.391 41.718 42.059 0.083 0.000 1.102 213 L HN 0.219 nan 8.230 nan 0.000 0.473 214 P HA 0.018 nan 4.420 nan 0.000 0.269 214 P C -0.523 176.732 177.300 -0.075 0.000 1.209 214 P CA -0.005 63.092 63.100 -0.006 0.000 0.776 214 P CB 0.522 32.252 31.700 0.051 0.000 0.876 215 Q N 0.390 120.096 119.800 -0.157 0.000 2.356 215 Q HA 0.100 4.438 4.340 -0.002 0.000 0.205 215 Q C -0.170 175.428 176.000 -0.670 0.000 0.901 215 Q CA 0.589 56.103 55.803 -0.481 0.000 0.938 215 Q CB 0.459 28.730 28.738 -0.777 0.000 1.081 215 Q HN 0.581 nan 8.270 nan 0.000 0.517 216 W N 1.085 122.383 121.300 -0.002 0.000 3.032 216 W HA 0.400 5.059 4.660 -0.001 0.000 0.335 216 W C -0.430 176.110 176.519 0.035 0.000 1.154 216 W CA -0.997 56.380 57.345 0.053 0.000 1.204 216 W CB 1.094 30.631 29.460 0.129 0.000 1.416 216 W HN -0.241 nan 8.180 nan 0.000 0.521 217 K N 1.574 122.137 120.400 0.273 0.000 2.448 217 K HA 0.339 4.657 4.320 -0.002 0.000 0.278 217 K C 0.334 177.061 176.600 0.213 0.000 1.009 217 K CA -0.064 56.332 56.287 0.181 0.000 0.995 217 K CB 0.711 33.281 32.500 0.117 0.000 0.917 217 K HN 0.432 nan 8.250 nan 0.000 0.481 218 A N 3.031 125.928 122.820 0.129 0.000 2.409 218 A HA 0.061 4.380 4.320 -0.002 0.000 0.262 218 A C -0.059 177.557 177.584 0.054 0.000 1.113 218 A CA -0.460 51.634 52.037 0.094 0.000 0.790 218 A CB 0.109 19.128 19.000 0.031 0.000 1.046 218 A HN 0.722 nan 8.150 nan 0.000 0.496 219 N N 3.251 121.988 118.700 0.061 0.000 2.401 219 N HA 0.261 5.000 4.740 -0.002 0.000 0.255 219 N C -1.972 173.535 175.510 -0.006 0.000 1.110 219 N CA -2.163 50.898 53.050 0.018 0.000 0.949 219 N CB 1.043 39.534 38.487 0.007 0.000 1.110 219 N HN 0.187 nan 8.380 nan 0.000 0.490 220 P HA -0.150 nan 4.420 nan 0.000 0.216 220 P C 0.824 178.107 177.300 -0.029 0.000 1.150 220 P CA 1.122 64.199 63.100 -0.038 0.000 0.843 220 P CB 0.397 32.064 31.700 -0.055 0.000 0.787 221 E N -0.819 119.365 120.200 -0.027 0.000 2.072 221 E HA -0.137 4.211 4.350 -0.002 0.000 0.191 221 E C 1.775 178.360 176.600 -0.025 0.000 0.985 221 E CA 2.031 58.415 56.400 -0.026 0.000 0.801 221 E CB -0.557 29.126 29.700 -0.028 0.000 0.750 221 E HN 0.295 nan 8.360 nan 0.000 0.452 222 T N -3.568 110.973 114.554 -0.023 0.000 2.990 222 T HA 0.125 4.473 4.350 -0.002 0.000 0.249 222 T C 0.438 175.135 174.700 -0.005 0.000 1.039 222 T CA 0.082 62.168 62.100 -0.022 0.000 1.036 222 T CB 0.265 69.110 68.868 -0.039 0.000 0.994 222 T HN -0.093 nan 8.240 nan 0.000 0.489 223 D N 2.332 122.735 120.400 0.005 0.000 2.861 223 D HA 0.208 4.847 4.640 -0.002 0.000 0.357 223 D C -1.879 174.416 176.300 -0.008 0.000 1.250 223 D CA -1.221 52.786 54.000 0.013 0.000 0.802 223 D CB 1.546 42.381 40.800 0.058 0.000 1.141 223 D HN 0.244 nan 8.370 nan 0.000 0.489 224 P HA -0.214 nan 4.420 nan 0.000 0.217 224 P C 1.398 178.682 177.300 -0.028 0.000 1.148 224 P CA 1.298 64.384 63.100 -0.023 0.000 0.828 224 P CB 0.291 31.979 31.700 -0.020 0.000 0.783 225 E N 0.453 120.634 120.200 -0.032 0.000 2.478 225 E HA -0.055 4.294 4.350 -0.002 0.000 0.198 225 E C 1.411 177.966 176.600 -0.076 0.000 1.046 225 E CA 0.946 57.319 56.400 -0.045 0.000 0.870 225 E CB -0.866 28.810 29.700 -0.040 0.000 0.818 225 E HN 0.198 nan 8.360 nan 0.000 0.527 226 A N 1.109 123.883 122.820 -0.076 0.000 2.337 226 A HA 0.329 4.648 4.320 -0.002 0.000 0.227 226 A C 0.752 178.253 177.584 -0.137 0.000 1.259 226 A CA -0.302 51.664 52.037 -0.118 0.000 0.870 226 A CB -0.170 18.774 19.000 -0.092 0.000 0.927 226 A HN 0.153 nan 8.150 nan 0.000 0.497 227 L N -0.465 120.704 121.223 -0.089 0.000 2.331 227 L HA 0.517 4.855 4.340 -0.002 0.000 0.275 227 L C -0.512 176.352 176.870 -0.009 0.000 1.022 227 L CA -1.048 53.790 54.840 -0.003 0.000 0.812 227 L CB 1.253 43.334 42.059 0.037 0.000 1.257 227 L HN 0.198 nan 8.230 nan 0.000 0.435 228 F N 1.157 121.251 119.950 0.240 0.000 2.553 228 F HA 0.122 4.648 4.527 -0.002 0.000 0.356 228 F C 0.848 176.733 175.800 0.142 0.000 1.142 228 F CA 0.086 58.148 58.000 0.104 0.000 1.322 228 F CB 0.284 39.234 39.000 -0.084 0.000 1.126 228 F HN 0.403 nan 8.300 nan 0.000 0.599 229 Q N 1.231 121.179 119.800 0.247 0.000 2.240 229 Q HA 0.268 4.607 4.340 -0.002 0.000 0.260 229 Q C -0.398 175.656 176.000 0.089 0.000 1.018 229 Q CA -1.207 54.679 55.803 0.138 0.000 0.898 229 Q CB 1.351 30.133 28.738 0.074 0.000 1.301 229 Q HN 0.498 nan 8.270 nan 0.000 0.469 230 K N 1.238 121.661 120.400 0.038 0.000 2.489 230 K HA -0.116 4.203 4.320 -0.002 0.000 0.278 230 K C -0.200 176.389 176.600 -0.019 0.000 1.000 230 K CA 0.596 56.877 56.287 -0.011 0.000 1.012 230 K CB 0.298 32.766 32.500 -0.053 0.000 0.903 230 K HN 0.440 nan 8.250 nan 0.000 0.485 231 E N 0.033 120.209 120.200 -0.040 0.000 4.153 231 E HA -0.266 4.082 4.350 -0.002 0.000 0.376 231 E C -0.366 176.204 176.600 -0.050 0.000 0.598 231 E CA 1.023 57.390 56.400 -0.055 0.000 1.343 231 E CB -1.214 28.458 29.700 -0.047 0.000 1.793 231 E HN 0.855 nan 8.360 nan 0.000 0.392 232 Q N 1.012 120.792 119.800 -0.033 0.000 2.361 232 Q HA 0.273 4.612 4.340 -0.002 0.000 0.276 232 Q C -0.246 175.684 176.000 -0.117 0.000 1.022 232 Q CA -0.151 55.628 55.803 -0.040 0.000 0.898 232 Q CB 0.469 29.226 28.738 0.030 0.000 1.246 232 Q HN 0.165 nan 8.270 nan 0.000 0.410 233 L N 5.802 126.957 121.223 -0.114 0.000 2.305 233 L HA 0.537 4.876 4.340 -0.002 0.000 0.281 233 L C -1.052 175.664 176.870 -0.256 0.000 1.085 233 L CA -0.129 54.629 54.840 -0.138 0.000 0.813 233 L CB 1.283 43.301 42.059 -0.069 0.000 1.157 233 L HN 0.549 nan 8.230 nan 0.000 0.436 234 V N 2.637 122.364 119.914 -0.312 0.000 3.188 234 V HA 0.566 4.684 4.120 -0.002 0.000 0.305 234 V C -0.825 175.093 176.094 -0.293 0.000 1.232 234 V CA -1.108 60.915 62.300 -0.461 0.000 1.043 234 V CB 1.837 33.211 31.823 -0.749 0.000 1.068 234 V HN 0.641 nan 8.190 nan 0.000 0.439 235 L N 2.321 123.366 121.223 -0.298 0.000 2.275 235 L HA 0.869 5.207 4.340 -0.002 0.000 0.288 235 L C 0.315 177.211 176.870 0.044 0.000 1.046 235 L CA -0.235 54.523 54.840 -0.136 0.000 0.805 235 L CB 1.423 43.276 42.059 -0.343 0.000 1.193 235 L HN 1.076 nan 8.230 nan 0.000 0.426 236 A N 3.873 126.833 122.820 0.235 0.000 2.414 236 A HA 0.612 4.930 4.320 -0.002 0.000 0.306 236 A C -1.114 176.730 177.584 0.434 0.000 1.054 236 A CA -0.642 51.578 52.037 0.304 0.000 0.724 236 A CB 1.555 20.561 19.000 0.011 0.000 1.267 236 A HN 0.543 nan 8.150 nan 0.000 0.418 237 L N 2.199 123.483 121.223 0.102 0.000 2.418 237 L HA 0.252 4.591 4.340 -0.002 0.000 0.274 237 L C -0.363 176.569 176.870 0.104 0.000 1.135 237 L CA 0.223 54.886 54.840 -0.294 0.000 0.870 237 L CB -0.214 41.474 42.059 -0.617 0.000 1.154 237 L HN 0.639 nan 8.230 nan 0.000 0.462 238 Y N 7.673 127.969 120.300 -0.006 0.000 2.442 238 Y HA 0.267 4.816 4.550 -0.003 0.000 0.330 238 Y C -1.895 173.910 175.900 -0.160 0.000 1.129 238 Y CA -1.860 56.098 58.100 -0.236 0.000 1.365 238 Y CB 0.415 38.613 38.460 -0.437 0.000 1.233 238 Y HN 0.595 nan 8.280 nan 0.000 0.529 239 P HA -0.071 nan 4.420 nan 0.000 0.264 239 P C -0.721 176.505 177.300 -0.124 0.000 1.183 239 P CA 0.821 63.761 63.100 -0.266 0.000 0.763 239 P CB 0.465 31.970 31.700 -0.326 0.000 0.807 240 Q N -1.938 117.822 119.800 -0.067 0.000 2.424 240 Q HA -0.156 4.183 4.340 -0.002 0.000 0.234 240 Q C 0.341 176.342 176.000 0.002 0.000 0.748 240 Q CA 1.785 57.574 55.803 -0.023 0.000 1.286 240 Q CB -2.675 26.059 28.738 -0.006 0.000 1.494 240 Q HN 0.738 nan 8.270 nan 0.000 0.683 241 T N -4.377 110.176 114.554 -0.002 0.000 2.910 241 T HA 0.647 4.995 4.350 -0.002 0.000 0.287 241 T C 0.786 175.432 174.700 -0.091 0.000 1.050 241 T CA 0.103 62.205 62.100 0.004 0.000 1.011 241 T CB 2.102 71.031 68.868 0.102 0.000 1.195 241 T HN 0.138 nan 8.240 nan 0.000 0.540 242 T N -1.886 112.618 114.554 -0.085 0.000 3.215 242 T HA 0.383 4.732 4.350 -0.002 0.000 0.271 242 T C 0.149 174.757 174.700 -0.154 0.000 1.012 242 T CA -0.539 61.471 62.100 -0.151 0.000 0.899 242 T CB -1.112 67.712 68.868 -0.073 0.000 1.089 242 T HN 0.652 nan 8.240 nan 0.000 0.552 243 C N 1.214 120.434 119.300 -0.133 0.000 2.435 243 C HA 0.759 5.217 4.460 -0.002 0.000 0.333 243 C C -0.402 174.418 174.990 -0.283 0.000 1.202 243 C CA -1.112 57.810 59.018 -0.159 0.000 1.830 243 C CB 0.263 27.912 27.740 -0.152 0.000 2.326 243 C HN 0.569 nan 8.230 nan 0.000 0.507 244 F N 1.619 121.463 119.950 -0.176 0.000 2.399 244 F HA 0.619 5.145 4.527 -0.002 0.000 0.334 244 F C -0.014 175.618 175.800 -0.280 0.000 1.097 244 F CA -0.096 57.872 58.000 -0.054 0.000 1.076 244 F CB 0.732 39.721 39.000 -0.019 0.000 1.162 244 F HN 0.511 nan 8.300 nan 0.000 0.495 245 Y N 0.019 120.562 120.300 0.405 0.000 2.588 245 Y HA 0.496 5.045 4.550 -0.002 0.000 0.343 245 Y C -0.256 175.825 175.900 0.303 0.000 1.065 245 Y CA -1.630 56.674 58.100 0.340 0.000 1.038 245 Y CB 1.444 40.099 38.460 0.324 0.000 1.297 245 Y HN 0.345 nan 8.280 nan 0.000 0.467 246 R N 1.395 122.109 120.500 0.357 0.000 2.522 246 R HA 0.554 4.892 4.340 -0.002 0.000 0.284 246 R C -0.658 175.732 176.300 0.150 0.000 1.032 246 R CA 0.264 56.471 56.100 0.178 0.000 1.049 246 R CB 0.173 30.557 30.300 0.140 0.000 0.956 246 R HN 0.706 nan 8.270 nan 0.000 0.422 247 A N 3.297 126.094 122.820 -0.039 0.000 2.606 247 A HA 0.530 4.848 4.320 -0.002 0.000 0.293 247 A C -1.336 176.154 177.584 -0.158 0.000 1.082 247 A CA -0.805 51.121 52.037 -0.185 0.000 0.685 247 A CB 1.317 19.916 19.000 -0.669 0.000 1.284 247 A HN 0.532 nan 8.150 nan 0.000 0.408 248 L N 2.100 123.245 121.223 -0.130 0.000 2.309 248 L HA 0.420 4.758 4.340 -0.002 0.000 0.282 248 L C -0.329 176.450 176.870 -0.151 0.000 1.036 248 L CA -0.972 53.783 54.840 -0.141 0.000 0.806 248 L CB 1.337 43.299 42.059 -0.162 0.000 1.220 248 L HN 0.517 nan 8.230 nan 0.000 0.429 249 I N 2.409 122.900 120.570 -0.132 0.000 2.668 249 I HA -0.104 4.064 4.170 -0.002 0.000 0.285 249 I C 1.023 177.147 176.117 0.012 0.000 1.168 249 I CA 0.580 61.848 61.300 -0.052 0.000 1.424 249 I CB 0.416 38.418 38.000 0.003 0.000 1.377 249 I HN 0.715 nan 8.210 nan 0.000 0.560 250 H N 5.821 124.865 119.070 -0.043 0.000 2.418 250 H HA 0.473 5.028 4.556 -0.002 0.000 0.300 250 H C 0.133 175.466 175.328 0.008 0.000 1.041 250 H CA 0.963 56.990 56.048 -0.036 0.000 1.364 250 H CB 0.743 30.478 29.762 -0.044 0.000 1.439 250 H HN 0.681 nan 8.280 nan 0.000 0.540 251 A N 0.933 123.788 122.820 0.057 0.000 2.465 251 A HA 0.434 4.753 4.320 -0.002 0.000 0.292 251 A C -2.866 174.788 177.584 0.117 0.000 1.041 251 A CA -1.496 50.546 52.037 0.009 0.000 0.718 251 A CB 1.263 20.246 19.000 -0.028 0.000 1.266 251 A HN 0.170 nan 8.150 nan 0.000 0.403 252 P HA 0.353 nan 4.420 nan 0.000 0.274 252 P C -2.671 174.546 177.300 -0.139 0.000 1.237 252 P CA -1.086 62.013 63.100 -0.001 0.000 0.793 252 P CB -0.135 31.591 31.700 0.045 0.000 0.977 253 P HA 0.127 nan 4.420 nan 0.000 0.269 253 P C 0.087 177.311 177.300 -0.127 0.000 1.215 253 P CA 0.247 63.223 63.100 -0.207 0.000 0.780 253 P CB 0.717 32.253 31.700 -0.273 0.000 0.898 254 Q N 0.509 120.261 119.800 -0.080 0.000 2.189 254 Q HA 0.182 4.521 4.340 -0.002 0.000 0.223 254 Q C 0.287 176.260 176.000 -0.045 0.000 0.828 254 Q CA 0.095 55.865 55.803 -0.055 0.000 0.967 254 Q CB 0.793 29.507 28.738 -0.039 0.000 1.139 254 Q HN 0.439 nan 8.270 nan 0.000 0.497 255 R N 0.440 120.911 120.500 -0.048 0.000 2.750 255 R HA 0.250 4.588 4.340 -0.002 0.000 0.281 255 R C -2.020 174.256 176.300 -0.040 0.000 0.972 255 R CA -2.014 54.064 56.100 -0.036 0.000 0.912 255 R CB 1.223 31.508 30.300 -0.026 0.000 1.187 255 R HN -0.216 nan 8.270 nan 0.000 0.464 256 P HA -0.280 nan 4.420 nan 0.000 0.217 256 P C 0.744 178.033 177.300 -0.017 0.000 1.151 256 P CA 1.478 64.566 63.100 -0.020 0.000 0.849 256 P CB 0.279 31.974 31.700 -0.009 0.000 0.787 257 Q N -1.007 118.784 119.800 -0.015 0.000 2.403 257 Q HA 0.034 4.373 4.340 -0.002 0.000 0.203 257 Q C -0.246 175.746 176.000 -0.013 0.000 0.932 257 Q CA 0.590 56.388 55.803 -0.008 0.000 0.945 257 Q CB -0.519 28.219 28.738 -0.001 0.000 1.045 257 Q HN 0.179 nan 8.270 nan 0.000 0.511 258 D N 2.183 122.564 120.400 -0.032 0.000 2.264 258 D HA 0.203 4.842 4.640 -0.002 0.000 0.249 258 D C -0.429 175.839 176.300 -0.053 0.000 1.070 258 D CA -0.250 53.729 54.000 -0.035 0.000 0.912 258 D CB 0.931 41.705 40.800 -0.044 0.000 1.193 258 D HN 0.017 nan 8.370 nan 0.000 0.427 259 D N 0.286 120.679 120.400 -0.012 0.000 2.360 259 D HA 0.061 4.699 4.640 -0.002 0.000 0.242 259 D C 0.014 176.306 176.300 -0.014 0.000 1.184 259 D CA 0.109 54.125 54.000 0.026 0.000 0.930 259 D CB 0.266 41.117 40.800 0.085 0.000 1.161 259 D HN 0.247 nan 8.370 nan 0.000 0.447 260 Y N -0.023 120.317 120.300 0.066 0.000 2.336 260 Y HA 0.141 4.689 4.550 -0.003 0.000 0.331 260 Y C 1.159 177.090 175.900 0.052 0.000 1.211 260 Y CA 0.203 58.340 58.100 0.062 0.000 1.346 260 Y CB 0.870 39.371 38.460 0.069 0.000 1.271 260 Y HN 0.042 nan 8.280 nan 0.000 0.538 261 S N 2.801 118.641 115.700 0.232 0.000 2.437 261 S HA 0.695 5.163 4.470 -0.002 0.000 0.305 261 S C -1.043 173.646 174.600 0.148 0.000 1.109 261 S CA -0.662 57.641 58.200 0.171 0.000 1.099 261 S CB -0.003 63.322 63.200 0.208 0.000 1.004 261 S HN 0.601 nan 8.310 nan 0.000 0.475 262 V N 3.804 123.737 119.914 0.032 0.000 2.962 262 V HA 0.700 4.819 4.120 -0.002 0.000 0.313 262 V C -1.232 174.777 176.094 -0.141 0.000 1.099 262 V CA -1.085 61.152 62.300 -0.104 0.000 0.971 262 V CB 1.728 33.362 31.823 -0.313 0.000 1.028 262 V HN 0.790 nan 8.190 nan 0.000 0.430 263 L N 3.394 124.525 121.223 -0.154 0.000 2.276 263 L HA 0.542 4.881 4.340 -0.002 0.000 0.286 263 L C -0.729 176.134 176.870 -0.012 0.000 1.024 263 L CA -0.182 54.621 54.840 -0.061 0.000 0.826 263 L CB 1.019 43.028 42.059 -0.082 0.000 1.211 263 L HN 0.583 nan 8.230 nan 0.000 0.422 264 F N 1.419 121.449 119.950 0.132 0.000 2.429 264 F HA 0.121 4.647 4.527 -0.002 0.000 0.348 264 F C 1.217 177.106 175.800 0.148 0.000 1.109 264 F CA -0.203 57.893 58.000 0.159 0.000 1.232 264 F CB 0.563 39.673 39.000 0.185 0.000 1.157 264 F HN 0.443 nan 8.300 nan 0.000 0.564 265 E N 2.177 122.534 120.200 0.262 0.000 2.417 265 E HA 0.016 4.364 4.350 -0.002 0.000 0.261 265 E C -0.832 175.781 176.600 0.022 0.000 1.000 265 E CA 0.467 56.853 56.400 -0.024 0.000 0.919 265 E CB 0.385 30.073 29.700 -0.019 0.000 0.955 265 E HN 0.345 nan 8.360 nan 0.000 0.455 266 D N 2.117 122.482 120.400 -0.059 0.000 2.452 266 D HA 0.001 4.640 4.640 -0.002 0.000 0.226 266 D C 0.331 176.664 176.300 0.054 0.000 1.366 266 D CA -0.317 53.705 54.000 0.036 0.000 0.986 266 D CB 0.898 41.798 40.800 0.166 0.000 1.420 266 D HN 0.385 nan 8.370 nan 0.000 0.583 267 T N -0.626 113.926 114.554 -0.002 0.000 3.163 267 T HA -0.074 4.275 4.350 -0.002 0.000 0.260 267 T C 1.549 176.251 174.700 0.003 0.000 1.156 267 T CA 0.903 62.999 62.100 -0.007 0.000 1.072 267 T CB -0.168 68.684 68.868 -0.028 0.000 0.937 267 T HN 0.224 nan 8.240 nan 0.000 0.528 268 S N -0.527 115.176 115.700 0.006 0.000 2.607 268 S HA 0.138 4.606 4.470 -0.002 0.000 0.224 268 S C -0.082 174.395 174.600 -0.205 0.000 0.969 268 S CA -0.613 57.526 58.200 -0.100 0.000 0.927 268 S CB -0.750 62.355 63.200 -0.157 0.000 0.772 268 S HN 0.624 nan 8.310 nan 0.000 0.533 269 Y N 0.263 120.549 120.300 -0.024 0.000 2.377 269 Y HA 0.681 5.230 4.550 -0.002 0.000 0.339 269 Y C 1.375 177.270 175.900 -0.008 0.000 1.011 269 Y CA -0.579 57.519 58.100 -0.004 0.000 1.093 269 Y CB 1.404 39.876 38.460 0.020 0.000 1.201 269 Y HN 0.076 nan 8.280 nan 0.000 0.455 270 A N 1.844 124.742 122.820 0.130 0.000 1.972 270 A HA -0.169 4.149 4.320 -0.002 0.000 0.219 270 A C 1.814 179.454 177.584 0.094 0.000 1.169 270 A CA 2.154 54.239 52.037 0.080 0.000 0.635 270 A CB -1.347 17.689 19.000 0.059 0.000 0.810 270 A HN 1.000 nan 8.150 nan 0.000 0.446 271 D N -2.372 118.112 120.400 0.141 0.000 2.312 271 D HA 0.296 4.934 4.640 -0.002 0.000 0.211 271 D C 1.753 178.129 176.300 0.127 0.000 0.964 271 D CA 1.395 55.482 54.000 0.146 0.000 0.877 271 D CB -0.673 40.229 40.800 0.169 0.000 0.924 271 D HN 1.557 nan 8.370 nan 0.000 0.515 272 G N -1.664 107.166 108.800 0.049 0.000 2.175 272 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.244 272 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.244 272 G C 0.082 174.706 174.900 -0.460 0.000 0.982 272 G CA 0.418 45.401 45.100 -0.194 0.000 0.641 272 G HN 0.659 nan 8.290 nan 0.000 0.527 273 Y N 1.037 121.340 120.300 0.005 0.000 2.512 273 Y HA 0.633 5.182 4.550 -0.002 0.000 0.348 273 Y C 0.809 176.468 175.900 -0.401 0.000 0.990 273 Y CA -0.447 57.596 58.100 -0.096 0.000 1.033 273 Y CB 1.867 40.280 38.460 -0.079 0.000 1.259 273 Y HN 0.413 nan 8.280 nan 0.000 0.461 274 S N 3.279 118.859 115.700 -0.200 0.000 2.589 274 S HA 0.374 4.842 4.470 -0.002 0.000 0.265 274 S C -2.435 171.962 174.600 -0.338 0.000 1.342 274 S CA -1.074 56.849 58.200 -0.461 0.000 1.005 274 S CB 0.459 63.677 63.200 0.030 0.000 0.909 274 S HN 0.430 nan 8.310 nan 0.000 0.555 275 P HA 0.270 nan 4.420 nan 0.000 0.271 275 P C -2.760 174.456 177.300 -0.141 0.000 1.244 275 P CA -1.451 61.540 63.100 -0.181 0.000 0.793 275 P CB -1.278 30.364 31.700 -0.097 0.000 0.984 276 P HA 0.170 nan 4.420 nan 0.000 0.267 276 P C -0.491 176.769 177.300 -0.067 0.000 1.209 276 P CA 0.832 63.808 63.100 -0.207 0.000 0.763 276 P CB 0.196 31.662 31.700 -0.390 0.000 0.816 277 L N 3.675 124.899 121.223 0.001 0.000 2.354 277 L HA 0.435 4.773 4.340 -0.002 0.000 0.269 277 L C 0.297 177.206 176.870 0.064 0.000 1.005 277 L CA -0.957 53.906 54.840 0.038 0.000 0.819 277 L CB 1.815 43.929 42.059 0.091 0.000 1.311 277 L HN 0.223 nan 8.230 nan 0.000 0.423 278 N N 1.512 120.244 118.700 0.053 0.000 2.472 278 N HA 0.469 5.207 4.740 -0.002 0.000 0.277 278 N C -1.021 174.556 175.510 0.112 0.000 1.081 278 N CA -0.163 52.937 53.050 0.082 0.000 0.973 278 N CB 2.000 40.523 38.487 0.060 0.000 1.105 278 N HN 0.159 nan 8.380 nan 0.000 0.470 279 V N 1.003 121.018 119.914 0.169 0.000 2.623 279 V HA 0.551 4.670 4.120 -0.002 0.000 0.304 279 V C 0.189 176.449 176.094 0.276 0.000 1.054 279 V CA -1.279 61.152 62.300 0.218 0.000 0.882 279 V CB 1.592 33.549 31.823 0.223 0.000 1.002 279 V HN 0.759 nan 8.190 nan 0.000 0.424 280 A N 3.043 126.024 122.820 0.268 0.000 2.466 280 A HA 0.242 4.560 4.320 -0.002 0.000 0.238 280 A C 1.176 178.909 177.584 0.249 0.000 1.074 280 A CA 0.125 52.284 52.037 0.202 0.000 0.774 280 A CB 0.156 19.225 19.000 0.114 0.000 1.015 280 A HN 0.951 nan 8.150 nan 0.000 0.498 281 Q N -0.043 119.884 119.800 0.213 0.000 2.152 281 Q HA -0.251 4.087 4.340 -0.002 0.000 0.206 281 Q C 2.004 178.090 176.000 0.144 0.000 0.985 281 Q CA 1.975 57.958 55.803 0.299 0.000 0.863 281 Q CB -0.190 28.656 28.738 0.180 0.000 0.904 281 Q HN 0.744 nan 8.270 nan 0.000 0.422 282 R N 0.196 120.635 120.500 -0.101 0.000 2.127 282 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 282 R C 0.536 176.728 176.300 -0.180 0.000 1.134 282 R CA 1.477 57.385 56.100 -0.321 0.000 0.975 282 R CB -0.102 29.713 30.300 -0.809 0.000 0.865 282 R HN 0.280 nan 8.270 nan 0.000 0.447 283 Y N -1.308 119.122 120.300 0.218 0.000 2.681 283 Y HA 0.375 4.924 4.550 -0.002 0.000 0.267 283 Y C -0.571 175.505 175.900 0.294 0.000 1.166 283 Y CA -1.018 57.246 58.100 0.273 0.000 1.209 283 Y CB 0.672 39.210 38.460 0.130 0.000 1.161 283 Y HN -0.255 nan 8.280 nan 0.000 0.534 284 V N 1.873 121.968 119.914 0.301 0.000 2.444 284 V HA 0.656 4.774 4.120 -0.002 0.000 0.294 284 V C -0.156 175.990 176.094 0.087 0.000 1.022 284 V CA -1.056 61.294 62.300 0.083 0.000 0.850 284 V CB 1.530 33.218 31.823 -0.226 0.000 0.992 284 V HN 0.006 nan 8.190 nan 0.000 0.426 285 V N 1.907 121.773 119.914 -0.080 0.000 3.158 285 V HA 1.008 5.127 4.120 -0.002 0.000 0.311 285 V C 0.356 176.279 176.094 -0.286 0.000 1.181 285 V CA -1.041 61.218 62.300 -0.068 0.000 1.054 285 V CB 1.766 33.498 31.823 -0.151 0.000 1.085 285 V HN 1.140 nan 8.190 nan 0.000 0.446 286 A N 0.199 122.971 122.820 -0.080 0.000 2.565 286 A HA 0.220 4.539 4.320 -0.002 0.000 0.237 286 A C 0.549 177.960 177.584 -0.287 0.000 1.053 286 A CA 0.672 52.625 52.037 -0.141 0.000 0.755 286 A CB -0.370 18.625 19.000 -0.009 0.000 0.980 286 A HN 1.851 nan 8.150 nan 0.000 0.506 287 C N 4.618 123.763 119.300 -0.258 0.000 2.345 287 C HA 0.335 4.794 4.460 -0.002 0.000 0.349 287 C C 0.759 175.637 174.990 -0.187 0.000 1.130 287 C CA -0.761 58.106 59.018 -0.251 0.000 1.574 287 C CB -1.435 26.201 27.740 -0.173 0.000 2.108 287 C HN 0.622 nan 8.230 nan 0.000 0.516 288 K N 3.294 123.526 120.400 -0.279 0.000 2.684 288 K HA 0.221 4.540 4.320 -0.002 0.000 0.215 288 K C 0.022 176.690 176.600 0.113 0.000 1.073 288 K CA 0.192 56.429 56.287 -0.083 0.000 1.197 288 K CB -0.048 32.423 32.500 -0.049 0.000 0.955 288 K HN 0.718 nan 8.250 nan 0.000 0.473 289 E N 1.648 121.886 120.200 0.063 0.000 2.185 289 E HA 0.312 4.661 4.350 -0.002 0.000 0.261 289 E C -2.686 173.987 176.600 0.122 0.000 0.879 289 E CA -2.687 53.843 56.400 0.217 0.000 0.756 289 E CB 1.302 31.158 29.700 0.260 0.000 1.152 289 E HN -0.108 nan 8.360 nan 0.000 0.416 290 P HA 0.211 nan 4.420 nan 0.000 0.272 290 P C -0.416 176.930 177.300 0.077 0.000 1.223 290 P CA -0.251 62.896 63.100 0.078 0.000 0.784 290 P CB 0.372 32.113 31.700 0.068 0.000 0.923 291 K N 0.000 120.436 120.400 0.060 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 291 K CA 0.000 56.321 56.287 0.057 0.000 0.838 291 K CB 0.000 32.526 32.500 0.043 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543