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 2iqc_1_A DATA FIRST_RESID 159 DATA SEQUENCE EDSLMKTQAE LLLERLQEVX XXXXXRPARF LSSLWERLPQ NNFLKVIAVA DATA SEQUENCE LLQPXXXXXX XXXXXXXXXX XXXXGSQVLV HWLLGNSEVF AAFCRALPAG DATA SEQUENCE LLTLVTSRHP ALSPVYLGLL TDWGQRLHYD LQKGIWVGTE SQDVPWEELH DATA SEQUENCE NRFQSLCQAP PPLKDKVLTA LETCKAQDGD FEVPGLSIWT DLLLALRSG 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 159 E HA 0.000 nan 4.350 nan 0.000 0.291 159 E C 0.000 176.613 176.600 0.021 0.000 1.382 159 E CA 0.000 56.410 56.400 0.017 0.000 0.976 159 E CB 0.000 29.708 29.700 0.014 0.000 0.812 160 D N 0.764 121.177 120.400 0.020 0.000 2.363 160 D HA 0.257 4.888 4.640 -0.015 0.000 0.226 160 D C 1.867 178.183 176.300 0.026 0.000 1.020 160 D CA 1.825 55.840 54.000 0.024 0.000 0.892 160 D CB -0.277 40.536 40.800 0.020 0.000 0.900 160 D HN 0.333 nan 8.370 nan 0.000 0.531 161 S N -0.389 115.325 115.700 0.023 0.000 2.439 161 S HA 0.108 4.569 4.470 -0.015 0.000 0.224 161 S C 1.985 176.601 174.600 0.026 0.000 1.029 161 S CA -0.077 58.137 58.200 0.023 0.000 0.946 161 S CB 0.091 63.302 63.200 0.019 0.000 0.797 161 S HN 0.542 nan 8.310 nan 0.000 0.504 162 L N 0.793 122.032 121.223 0.027 0.000 2.056 162 L HA -0.004 4.328 4.340 -0.015 0.000 0.207 162 L C 2.396 179.290 176.870 0.039 0.000 1.078 162 L CA 1.435 56.293 54.840 0.030 0.000 0.749 162 L CB -0.243 41.833 42.059 0.028 0.000 0.901 162 L HN 0.370 nan 8.230 nan 0.000 0.433 163 M N -0.672 118.953 119.600 0.042 0.000 2.175 163 M HA -0.194 4.277 4.480 -0.015 0.000 0.264 163 M C 2.188 178.520 176.300 0.054 0.000 1.063 163 M CA 1.541 56.872 55.300 0.052 0.000 1.119 163 M CB -0.027 32.602 32.600 0.048 0.000 1.377 163 M HN -0.015 nan 8.290 nan 0.000 0.415 164 K N -0.702 119.725 120.400 0.044 0.000 2.026 164 K HA -0.109 4.202 4.320 -0.015 0.000 0.208 164 K C 1.896 178.522 176.600 0.044 0.000 1.048 164 K CA 2.029 58.342 56.287 0.043 0.000 0.929 164 K CB -0.721 31.799 32.500 0.035 0.000 0.713 164 K HN 0.386 nan 8.250 nan 0.000 0.439 165 T N 2.090 116.668 114.554 0.040 0.000 2.652 165 T HA -0.186 4.155 4.350 -0.015 0.000 0.267 165 T C 2.019 176.748 174.700 0.048 0.000 1.039 165 T CA 1.491 63.615 62.100 0.038 0.000 1.153 165 T CB -0.240 68.647 68.868 0.033 0.000 0.863 165 T HN 0.344 nan 8.240 nan 0.000 0.428 166 Q N 0.706 120.540 119.800 0.056 0.000 2.135 166 Q HA -0.071 4.260 4.340 -0.015 0.000 0.204 166 Q C 2.726 178.779 176.000 0.088 0.000 0.981 166 Q CA 1.441 57.287 55.803 0.073 0.000 0.856 166 Q CB -0.384 28.402 28.738 0.081 0.000 0.902 166 Q HN 0.573 nan 8.270 nan 0.000 0.425 167 A N 1.325 124.194 122.820 0.081 0.000 1.902 167 A HA -0.243 4.068 4.320 -0.015 0.000 0.217 167 A C 1.855 179.480 177.584 0.069 0.000 1.181 167 A CA 1.569 53.654 52.037 0.080 0.000 0.623 167 A CB -0.420 18.623 19.000 0.071 0.000 0.818 167 A HN 0.345 nan 8.150 nan 0.000 0.443 168 E N -0.034 120.200 120.200 0.057 0.000 2.038 168 E HA -0.186 4.155 4.350 -0.015 0.000 0.195 168 E C 1.949 178.577 176.600 0.047 0.000 1.000 168 E CA 1.432 57.859 56.400 0.046 0.000 0.803 168 E CB -0.373 29.349 29.700 0.037 0.000 0.750 168 E HN 0.631 nan 8.360 nan 0.000 0.448 169 L N 0.552 121.807 121.223 0.054 0.000 2.079 169 L HA -0.207 4.124 4.340 -0.015 0.000 0.210 169 L C 2.608 179.528 176.870 0.083 0.000 1.081 169 L CA 0.602 55.477 54.840 0.058 0.000 0.752 169 L CB -0.443 41.654 42.059 0.062 0.000 0.896 169 L HN 0.205 nan 8.230 nan 0.000 0.433 170 L N -0.311 120.979 121.223 0.112 0.000 2.072 170 L HA -0.137 4.195 4.340 -0.015 0.000 0.205 170 L C 2.319 179.255 176.870 0.111 0.000 1.079 170 L CA 1.525 56.463 54.840 0.165 0.000 0.752 170 L CB -0.249 41.920 42.059 0.184 0.000 0.906 170 L HN 0.058 nan 8.230 nan 0.000 0.436 171 L N -0.437 120.828 121.223 0.070 0.000 2.017 171 L HA -0.190 4.141 4.340 -0.015 0.000 0.208 171 L C 2.542 179.424 176.870 0.020 0.000 1.073 171 L CA 1.608 56.473 54.840 0.041 0.000 0.745 171 L CB -0.749 41.332 42.059 0.036 0.000 0.894 171 L HN 0.316 nan 8.230 nan 0.000 0.432 172 E N -0.093 120.117 120.200 0.017 0.000 2.097 172 E HA -0.289 4.052 4.350 -0.015 0.000 0.196 172 E C 2.221 178.801 176.600 -0.033 0.000 1.000 172 E CA 1.259 57.656 56.400 -0.004 0.000 0.804 172 E CB -0.141 29.559 29.700 -0.000 0.000 0.740 172 E HN 0.215 nan 8.360 nan 0.000 0.454 173 R N 0.636 121.112 120.500 -0.039 0.000 2.189 173 R HA -0.020 4.311 4.340 -0.015 0.000 0.218 173 R C 1.778 177.975 176.300 -0.172 0.000 1.074 173 R CA 0.765 56.786 56.100 -0.131 0.000 0.991 173 R CB 0.028 30.229 30.300 -0.166 0.000 0.883 173 R HN 0.173 nan 8.270 nan 0.000 0.457 174 L N -1.092 120.087 121.223 -0.073 0.000 2.354 174 L HA 0.144 4.476 4.340 -0.015 0.000 0.212 174 L C 1.389 178.229 176.870 -0.050 0.000 1.091 174 L CA 0.844 55.651 54.840 -0.054 0.000 0.828 174 L CB -0.145 41.921 42.059 0.012 0.000 0.973 174 L HN 0.264 nan 8.230 nan 0.000 0.461 175 Q N 1.340 121.117 119.800 -0.039 0.000 3.135 175 Q HA 0.413 4.744 4.340 -0.015 0.000 0.344 175 Q C 0.096 176.070 176.000 -0.042 0.000 1.321 175 Q CA 0.089 55.873 55.803 -0.032 0.000 1.050 175 Q CB -0.033 28.695 28.738 -0.017 0.000 1.498 175 Q HN 0.527 nan 8.270 nan 0.000 0.503 176 E N -1.688 118.477 120.200 -0.058 0.000 1.018 176 E HA 0.436 4.777 4.350 -0.015 0.000 0.173 176 E C -0.124 176.420 176.600 -0.094 0.000 2.316 176 E CA -0.075 56.283 56.400 -0.070 0.000 1.355 176 E CB -0.737 28.918 29.700 -0.075 0.000 0.989 176 E HN 1.751 nan 8.360 nan 0.000 0.803 185 P HA 0.406 nan 4.420 nan 0.000 0.259 185 P C 1.139 178.484 177.300 0.075 0.000 1.233 185 P CA 1.205 64.333 63.100 0.047 0.000 0.827 185 P CB 0.837 32.531 31.700 -0.010 0.000 1.154 186 A N 0.971 123.847 122.820 0.093 0.000 2.032 186 A HA -0.202 4.109 4.320 -0.015 0.000 0.221 186 A C 2.227 179.901 177.584 0.150 0.000 1.165 186 A CA 1.365 53.499 52.037 0.163 0.000 0.645 186 A CB -0.656 18.536 19.000 0.320 0.000 0.807 186 A HN 0.121 nan 8.150 nan 0.000 0.453 187 R N -2.470 118.118 120.500 0.147 0.000 2.161 187 R HA 0.048 4.379 4.340 -0.015 0.000 0.213 187 R C 1.892 178.279 176.300 0.145 0.000 1.055 187 R CA 0.928 57.120 56.100 0.154 0.000 0.996 187 R CB -0.342 30.035 30.300 0.129 0.000 0.901 187 R HN 0.567 nan 8.270 nan 0.000 0.456 188 F N 1.907 121.830 119.950 -0.045 0.000 2.069 188 F HA -0.174 4.350 4.527 -0.004 0.000 0.298 188 F C 1.843 177.565 175.800 -0.131 0.000 1.113 188 F CA 1.461 59.415 58.000 -0.077 0.000 1.214 188 F CB -0.400 38.547 39.000 -0.088 0.000 0.978 188 F HN -0.125 nan 8.300 nan 0.000 0.474 189 L N -0.680 120.344 121.223 -0.333 0.000 2.042 189 L HA -0.260 4.071 4.340 -0.015 0.000 0.210 189 L C 2.546 179.188 176.870 -0.381 0.000 1.076 189 L CA 1.593 56.008 54.840 -0.708 0.000 0.749 189 L CB -1.005 40.128 42.059 -1.543 0.000 0.893 189 L HN 0.080 nan 8.230 nan 0.000 0.432 190 S N -0.502 115.200 115.700 0.005 0.000 2.382 190 S HA -0.197 4.264 4.470 -0.015 0.000 0.228 190 S C 2.180 176.920 174.600 0.232 0.000 1.027 190 S CA 1.625 60.063 58.200 0.397 0.000 0.991 190 S CB -0.259 63.203 63.200 0.437 0.000 0.823 190 S HN 0.624 nan 8.310 nan 0.000 0.469 191 S N 1.015 116.738 115.700 0.039 0.000 2.414 191 S HA 0.048 4.509 4.470 -0.015 0.000 0.227 191 S C 1.763 176.267 174.600 -0.161 0.000 1.022 191 S CA 0.395 58.581 58.200 -0.024 0.000 0.958 191 S CB -0.334 62.855 63.200 -0.017 0.000 0.797 191 S HN 0.229 nan 8.310 nan 0.000 0.493 192 L N 1.344 122.356 121.223 -0.352 0.000 2.046 192 L HA 0.093 4.424 4.340 -0.015 0.000 0.208 192 L C 2.305 178.831 176.870 -0.575 0.000 1.077 192 L CA 1.588 56.053 54.840 -0.625 0.000 0.747 192 L CB -1.213 40.276 42.059 -0.950 0.000 0.896 192 L HN 0.630 nan 8.230 nan 0.000 0.432 193 W N 0.568 121.717 121.300 -0.251 0.000 2.374 193 W HA -0.207 4.443 4.660 -0.016 0.000 0.288 193 W C 1.715 178.276 176.519 0.069 0.000 1.218 193 W CA 1.534 58.980 57.345 0.168 0.000 1.245 193 W CB 0.158 29.952 29.460 0.557 0.000 1.126 193 W HN 0.286 nan 8.180 nan 0.000 0.545 194 E N -0.348 119.837 120.200 -0.024 0.000 2.318 194 E HA -0.062 4.279 4.350 -0.015 0.000 0.193 194 E C 2.174 178.666 176.600 -0.179 0.000 0.998 194 E CA 0.641 56.969 56.400 -0.119 0.000 0.859 194 E CB 0.103 29.815 29.700 0.020 0.000 0.812 194 E HN 0.193 nan 8.360 nan 0.000 0.492 195 R N -0.309 120.069 120.500 -0.203 0.000 2.146 195 R HA 0.223 4.554 4.340 -0.015 0.000 0.206 195 R C 0.374 176.537 176.300 -0.230 0.000 1.049 195 R CA 0.081 56.063 56.100 -0.195 0.000 1.029 195 R CB 0.390 30.581 30.300 -0.182 0.000 0.949 195 R HN 0.019 nan 8.270 nan 0.000 0.471 196 L N 2.288 123.319 121.223 -0.320 0.000 2.399 196 L HA 0.321 4.652 4.340 -0.015 0.000 0.266 196 L C -2.102 174.645 176.870 -0.205 0.000 1.114 196 L CA -2.311 52.363 54.840 -0.276 0.000 0.804 196 L CB 0.684 42.494 42.059 -0.415 0.000 1.146 196 L HN -0.152 nan 8.230 nan 0.000 0.451 197 P HA 0.024 nan 4.420 nan 0.000 0.266 197 P C -0.235 177.033 177.300 -0.054 0.000 1.195 197 P CA -0.003 63.040 63.100 -0.096 0.000 0.768 197 P CB 0.525 32.198 31.700 -0.046 0.000 0.838 198 Q N 1.475 121.206 119.800 -0.114 0.000 2.172 198 Q HA -0.185 4.146 4.340 -0.015 0.000 0.200 198 Q C 1.817 177.895 176.000 0.130 0.000 0.964 198 Q CA 1.242 57.005 55.803 -0.066 0.000 0.855 198 Q CB -0.297 28.291 28.738 -0.250 0.000 0.918 198 Q HN 0.511 nan 8.270 nan 0.000 0.444 199 N N 1.372 120.113 118.700 0.068 0.000 2.013 199 N HA -0.241 4.490 4.740 -0.015 0.000 0.195 199 N C 1.570 177.144 175.510 0.106 0.000 1.051 199 N CA 1.652 54.746 53.050 0.074 0.000 0.851 199 N CB -0.274 38.231 38.487 0.030 0.000 1.044 199 N HN 0.194 nan 8.380 nan 0.000 0.422 200 N N -0.561 118.201 118.700 0.103 0.000 2.058 200 N HA -0.281 4.450 4.740 -0.015 0.000 0.200 200 N C 1.733 177.381 175.510 0.230 0.000 1.033 200 N CA 1.847 54.976 53.050 0.131 0.000 0.880 200 N CB -0.592 37.958 38.487 0.105 0.000 1.069 200 N HN 0.312 nan 8.380 nan 0.000 0.461 201 F N 1.639 121.636 119.950 0.079 0.000 2.161 201 F HA -0.049 4.468 4.527 -0.016 0.000 0.300 201 F C 2.336 178.276 175.800 0.234 0.000 1.089 201 F CA 0.892 58.975 58.000 0.138 0.000 1.282 201 F CB -0.594 38.499 39.000 0.155 0.000 1.010 201 F HN 0.097 nan 8.300 nan 0.000 0.485 202 L N -0.421 120.934 121.223 0.219 0.000 2.093 202 L HA -0.215 4.116 4.340 -0.015 0.000 0.208 202 L C 2.395 179.342 176.870 0.129 0.000 1.085 202 L CA 1.354 56.307 54.840 0.189 0.000 0.755 202 L CB -0.622 41.577 42.059 0.232 0.000 0.904 202 L HN 0.011 nan 8.230 nan 0.000 0.435 203 K N -0.359 120.095 120.400 0.089 0.000 2.057 203 K HA -0.111 4.200 4.320 -0.015 0.000 0.206 203 K C 2.070 178.723 176.600 0.088 0.000 1.050 203 K CA 1.089 57.410 56.287 0.057 0.000 0.935 203 K CB -0.265 32.261 32.500 0.044 0.000 0.715 203 K HN 0.045 nan 8.250 nan 0.000 0.439 204 V N 1.943 121.923 119.914 0.109 0.000 2.287 204 V HA -0.264 3.847 4.120 -0.015 0.000 0.248 204 V C 2.181 178.322 176.094 0.079 0.000 1.053 204 V CA 1.721 64.089 62.300 0.113 0.000 1.027 204 V CB -0.422 31.515 31.823 0.189 0.000 0.646 204 V HN 0.280 nan 8.190 nan 0.000 0.447 205 I N 0.340 120.915 120.570 0.009 0.000 2.208 205 I HA -0.281 3.880 4.170 -0.015 0.000 0.245 205 I C 2.661 178.865 176.117 0.146 0.000 1.097 205 I CA 1.486 62.781 61.300 -0.009 0.000 1.363 205 I CB -0.617 37.320 38.000 -0.106 0.000 1.051 205 I HN 0.307 nan 8.210 nan 0.000 0.413 206 A N 0.538 123.543 122.820 0.308 0.000 1.865 206 A HA -0.182 4.129 4.320 -0.015 0.000 0.217 206 A C 2.418 180.113 177.584 0.184 0.000 1.191 206 A CA 2.122 54.369 52.037 0.350 0.000 0.623 206 A CB -1.065 18.039 19.000 0.172 0.000 0.826 206 A HN 0.246 nan 8.150 nan 0.000 0.444 207 V N -0.135 119.852 119.914 0.121 0.000 2.343 207 V HA -0.238 3.873 4.120 -0.015 0.000 0.247 207 V C 3.011 179.158 176.094 0.088 0.000 1.051 207 V CA 1.892 64.246 62.300 0.090 0.000 1.036 207 V CB -1.325 30.541 31.823 0.072 0.000 0.654 207 V HN 0.624 nan 8.190 nan 0.000 0.451 208 A N -0.341 122.527 122.820 0.080 0.000 1.972 208 A HA -0.118 4.193 4.320 -0.015 0.000 0.219 208 A C 2.163 179.788 177.584 0.068 0.000 1.169 208 A CA 1.540 53.614 52.037 0.062 0.000 0.635 208 A CB -0.508 18.518 19.000 0.042 0.000 0.810 208 A HN 0.532 nan 8.150 nan 0.000 0.446 209 L N -0.926 120.346 121.223 0.082 0.000 2.376 209 L HA 0.026 4.357 4.340 -0.015 0.000 0.219 209 L C 1.348 178.376 176.870 0.265 0.000 1.133 209 L CA 0.457 55.373 54.840 0.127 0.000 0.816 209 L CB -0.110 41.996 42.059 0.078 0.000 0.933 209 L HN 0.346 nan 8.230 nan 0.000 0.449 210 L N -1.140 120.179 121.223 0.160 0.000 2.769 210 L HA 0.162 4.493 4.340 -0.015 0.000 0.240 210 L C 0.221 177.141 176.870 0.082 0.000 1.163 210 L CA -0.274 54.636 54.840 0.117 0.000 0.962 210 L CB 0.045 42.159 42.059 0.091 0.000 1.258 210 L HN 0.116 nan 8.230 nan 0.000 0.513 211 Q N 1.778 121.630 119.800 0.086 0.000 2.267 211 Q HA 0.338 4.669 4.340 -0.015 0.000 0.255 211 Q C -1.605 174.425 176.000 0.050 0.000 0.923 211 Q CA -1.624 54.215 55.803 0.060 0.000 0.925 211 Q CB 0.588 29.360 28.738 0.056 0.000 1.195 211 Q HN 0.030 nan 8.270 nan 0.000 0.417 234 S N 0.215 115.913 115.700 -0.003 0.000 1.728 234 S HA -0.420 4.041 4.470 -0.015 0.000 0.226 234 S C 2.385 176.951 174.600 -0.056 0.000 0.868 234 S CA 3.472 61.658 58.200 -0.023 0.000 1.531 234 S CB -1.558 61.655 63.200 0.021 0.000 2.005 234 S HN 2.546 nan 8.310 nan 0.000 0.534 235 Q N 1.224 121.019 119.800 -0.008 0.000 2.291 235 Q HA 0.166 4.498 4.340 -0.015 0.000 0.206 235 Q C 2.514 178.520 176.000 0.010 0.000 0.976 235 Q CA 2.185 57.986 55.803 -0.003 0.000 0.875 235 Q CB -1.074 27.679 28.738 0.024 0.000 0.927 235 Q HN 1.231 nan 8.270 nan 0.000 0.450 236 V N 0.253 120.172 119.914 0.008 0.000 2.453 236 V HA -0.170 3.941 4.120 -0.015 0.000 0.247 236 V C 2.398 178.544 176.094 0.086 0.000 1.048 236 V CA 1.434 63.756 62.300 0.037 0.000 1.049 236 V CB -0.451 31.377 31.823 0.008 0.000 0.672 236 V HN 0.643 nan 8.190 nan 0.000 0.457 237 L N -0.384 120.850 121.223 0.018 0.000 2.027 237 L HA -0.136 4.195 4.340 -0.015 0.000 0.206 237 L C 2.488 179.361 176.870 0.005 0.000 1.074 237 L CA 1.334 56.182 54.840 0.013 0.000 0.745 237 L CB -0.211 41.798 42.059 -0.082 0.000 0.898 237 L HN 0.196 nan 8.230 nan 0.000 0.433 238 V N -0.714 119.130 119.914 -0.117 0.000 2.295 238 V HA -0.362 3.750 4.120 -0.015 0.000 0.246 238 V C 2.369 178.389 176.094 -0.124 0.000 1.049 238 V CA 2.239 64.413 62.300 -0.211 0.000 1.024 238 V CB -0.764 30.912 31.823 -0.245 0.000 0.648 238 V HN 0.566 nan 8.190 nan 0.000 0.447 239 H N -1.757 117.261 119.070 -0.087 0.000 2.387 239 H HA -0.291 4.258 4.556 -0.012 0.000 0.299 239 H C 1.961 177.266 175.328 -0.038 0.000 1.099 239 H CA 2.524 58.535 56.048 -0.060 0.000 1.315 239 H CB -0.227 29.529 29.762 -0.010 0.000 1.380 239 H HN 0.581 nan 8.280 nan 0.000 0.513 240 W N 0.601 121.874 121.300 -0.045 0.000 2.409 240 W HA -0.082 4.570 4.660 -0.012 0.000 0.299 240 W C 1.719 178.117 176.519 -0.202 0.000 1.203 240 W CA 1.262 58.561 57.345 -0.076 0.000 1.298 240 W CB -0.350 29.096 29.460 -0.023 0.000 1.127 240 W HN 0.197 nan 8.180 nan 0.000 0.528 241 L N 0.350 121.456 121.223 -0.196 0.000 2.042 241 L HA -0.269 4.062 4.340 -0.015 0.000 0.210 241 L C 2.475 179.011 176.870 -0.556 0.000 1.076 241 L CA 1.426 55.984 54.840 -0.471 0.000 0.749 241 L CB -1.038 40.741 42.059 -0.468 0.000 0.893 241 L HN 0.062 nan 8.230 nan 0.000 0.432 242 L N -0.551 120.366 121.223 -0.510 0.000 2.083 242 L HA -0.146 4.186 4.340 -0.015 0.000 0.209 242 L C 2.527 179.153 176.870 -0.407 0.000 1.083 242 L CA 1.349 55.916 54.840 -0.454 0.000 0.752 242 L CB -0.975 40.841 42.059 -0.406 0.000 0.899 242 L HN 0.306 nan 8.230 nan 0.000 0.433 243 G N -0.895 107.627 108.800 -0.464 0.000 2.572 243 G HA2 -0.097 3.854 3.960 -0.015 0.000 0.216 243 G HA3 -0.097 3.854 3.960 -0.015 0.000 0.216 243 G C 0.662 175.304 174.900 -0.430 0.000 1.133 243 G CA 0.061 44.918 45.100 -0.406 0.000 0.791 243 G HN 0.341 nan 8.290 nan 0.000 0.538 244 N N 0.613 118.966 118.700 -0.578 0.000 2.746 244 N HA 0.117 4.849 4.740 -0.015 0.000 0.250 244 N C 1.041 176.307 175.510 -0.406 0.000 1.146 244 N CA 0.232 52.929 53.050 -0.588 0.000 0.828 244 N CB 1.679 39.547 38.487 -1.032 0.000 1.158 244 N HN 0.192 nan 8.380 nan 0.000 0.519 245 S N 0.482 116.044 115.700 -0.230 0.000 2.402 245 S HA -0.147 4.314 4.470 -0.015 0.000 0.229 245 S C 1.482 176.058 174.600 -0.041 0.000 1.021 245 S CA 0.853 58.996 58.200 -0.094 0.000 0.974 245 S CB 0.057 63.222 63.200 -0.059 0.000 0.800 245 S HN 0.532 nan 8.310 nan 0.000 0.484 246 E N 0.497 120.647 120.200 -0.083 0.000 2.110 246 E HA -0.091 4.250 4.350 -0.015 0.000 0.193 246 E C 1.846 178.396 176.600 -0.083 0.000 0.988 246 E CA 1.314 57.697 56.400 -0.028 0.000 0.804 246 E CB -0.073 29.631 29.700 0.007 0.000 0.745 246 E HN 0.511 nan 8.360 nan 0.000 0.458 247 V N 0.507 120.225 119.914 -0.327 0.000 2.407 247 V HA -0.179 3.932 4.120 -0.015 0.000 0.245 247 V C 1.991 177.946 176.094 -0.232 0.000 1.041 247 V CA 1.481 63.409 62.300 -0.620 0.000 1.040 247 V CB -0.503 30.632 31.823 -1.147 0.000 0.671 247 V HN 0.310 nan 8.190 nan 0.000 0.455 248 F N 1.531 121.302 119.950 -0.299 0.000 2.206 248 F HA 0.074 4.592 4.527 -0.014 0.000 0.298 248 F C 2.269 178.110 175.800 0.068 0.000 1.090 248 F CA 0.827 58.738 58.000 -0.147 0.000 1.323 248 F CB -0.534 38.326 39.000 -0.234 0.000 1.028 248 F HN 0.060 nan 8.300 nan 0.000 0.492 249 A N 0.541 123.375 122.820 0.023 0.000 1.917 249 A HA -0.147 4.165 4.320 -0.015 0.000 0.219 249 A C 2.434 180.095 177.584 0.128 0.000 1.182 249 A CA 2.055 54.162 52.037 0.117 0.000 0.633 249 A CB -1.544 17.582 19.000 0.210 0.000 0.819 249 A HN 0.470 nan 8.150 nan 0.000 0.448 250 A N -1.541 121.340 122.820 0.102 0.000 1.930 250 A HA 0.031 4.343 4.320 -0.015 0.000 0.217 250 A C 2.022 179.663 177.584 0.096 0.000 1.175 250 A CA 1.394 53.504 52.037 0.122 0.000 0.627 250 A CB -0.682 18.466 19.000 0.247 0.000 0.815 250 A HN 0.657 nan 8.150 nan 0.000 0.443 251 F N 0.533 120.432 119.950 -0.085 0.000 2.091 251 F HA -0.277 4.242 4.527 -0.014 0.000 0.299 251 F C 2.325 177.999 175.800 -0.209 0.000 1.103 251 F CA 2.018 59.939 58.000 -0.132 0.000 1.228 251 F CB -0.479 38.419 39.000 -0.171 0.000 0.984 251 F HN 0.285 nan 8.300 nan 0.000 0.477 252 C N 0.397 119.621 119.300 -0.126 0.000 2.448 252 C HA -0.026 4.425 4.460 -0.015 0.000 0.280 252 C C 2.742 177.759 174.990 0.044 0.000 1.398 252 C CA 0.594 59.534 59.018 -0.129 0.000 1.774 252 C CB -1.317 26.396 27.740 -0.046 0.000 1.888 252 C HN 0.429 nan 8.230 nan 0.000 0.519 253 R N 0.210 120.700 120.500 -0.017 0.000 2.156 253 R HA 0.083 4.414 4.340 -0.015 0.000 0.207 253 R C 2.259 178.482 176.300 -0.129 0.000 1.040 253 R CA 1.126 57.146 56.100 -0.133 0.000 1.013 253 R CB -0.198 29.950 30.300 -0.253 0.000 0.931 253 R HN 0.471 nan 8.270 nan 0.000 0.465 254 A N 0.645 123.386 122.820 -0.131 0.000 1.984 254 A HA 0.150 4.462 4.320 -0.015 0.000 0.214 254 A C 0.931 178.410 177.584 -0.174 0.000 1.173 254 A CA 0.380 52.342 52.037 -0.124 0.000 0.673 254 A CB 0.139 19.090 19.000 -0.082 0.000 0.830 254 A HN 0.053 nan 8.150 nan 0.000 0.453 255 L N 0.330 121.382 121.223 -0.285 0.000 2.344 255 L HA 0.403 4.734 4.340 -0.015 0.000 0.272 255 L C -2.393 174.346 176.870 -0.218 0.000 1.035 255 L CA -2.319 52.328 54.840 -0.322 0.000 0.807 255 L CB 1.217 42.907 42.059 -0.616 0.000 1.237 255 L HN -0.019 nan 8.230 nan 0.000 0.442 256 P HA 0.062 nan 4.420 nan 0.000 0.269 256 P C 0.061 177.312 177.300 -0.081 0.000 1.215 256 P CA -0.187 62.856 63.100 -0.094 0.000 0.780 256 P CB 0.809 32.469 31.700 -0.067 0.000 0.898 257 A N 3.087 125.885 122.820 -0.036 0.000 1.884 257 A HA -0.202 4.109 4.320 -0.015 0.000 0.219 257 A C 2.309 179.894 177.584 0.001 0.000 1.197 257 A CA 2.535 54.572 52.037 0.001 0.000 0.637 257 A CB -1.958 17.040 19.000 -0.004 0.000 0.827 257 A HN 0.652 nan 8.150 nan 0.000 0.450 258 G N -0.831 107.963 108.800 -0.010 0.000 2.408 258 G HA2 -0.104 3.847 3.960 -0.015 0.000 0.217 258 G HA3 -0.104 3.847 3.960 -0.015 0.000 0.217 258 G C 1.572 176.469 174.900 -0.005 0.000 1.150 258 G CA 1.013 46.113 45.100 -0.000 0.000 0.776 258 G HN 0.510 nan 8.290 nan 0.000 0.542 259 L N -0.310 120.895 121.223 -0.031 0.000 2.046 259 L HA 0.094 4.425 4.340 -0.015 0.000 0.208 259 L C 2.689 179.540 176.870 -0.031 0.000 1.077 259 L CA 0.979 55.798 54.840 -0.034 0.000 0.747 259 L CB -0.152 41.862 42.059 -0.075 0.000 0.896 259 L HN 0.176 nan 8.230 nan 0.000 0.432 260 L N -0.915 120.254 121.223 -0.091 0.000 2.083 260 L HA -0.218 4.113 4.340 -0.015 0.000 0.209 260 L C 2.373 179.221 176.870 -0.037 0.000 1.083 260 L CA 2.010 56.755 54.840 -0.159 0.000 0.752 260 L CB -0.587 41.213 42.059 -0.433 0.000 0.899 260 L HN 0.272 nan 8.230 nan 0.000 0.433 261 T N -0.733 113.849 114.554 0.046 0.000 2.812 261 T HA -0.097 4.245 4.350 -0.015 0.000 0.264 261 T C 1.906 176.647 174.700 0.067 0.000 1.042 261 T CA 0.984 63.139 62.100 0.092 0.000 1.140 261 T CB -0.183 68.731 68.868 0.076 0.000 0.870 261 T HN 0.156 nan 8.240 nan 0.000 0.445 262 L N 0.738 121.990 121.223 0.049 0.000 1.989 262 L HA -0.118 4.213 4.340 -0.015 0.000 0.211 262 L C 2.694 179.607 176.870 0.072 0.000 1.071 262 L CA 1.124 55.993 54.840 0.049 0.000 0.749 262 L CB -0.833 41.252 42.059 0.043 0.000 0.890 262 L HN 0.116 nan 8.230 nan 0.000 0.431 263 V N -0.791 119.191 119.914 0.114 0.000 2.332 263 V HA -0.326 3.785 4.120 -0.015 0.000 0.248 263 V C 2.500 178.702 176.094 0.180 0.000 1.055 263 V CA 2.430 64.847 62.300 0.194 0.000 1.038 263 V CB -0.641 31.354 31.823 0.287 0.000 0.651 263 V HN 0.481 nan 8.190 nan 0.000 0.450 264 T N -0.868 113.769 114.554 0.139 0.000 2.985 264 T HA -0.086 4.256 4.350 -0.015 0.000 0.266 264 T C 2.096 176.850 174.700 0.091 0.000 1.076 264 T CA 1.373 63.557 62.100 0.141 0.000 1.135 264 T CB -0.081 68.895 68.868 0.180 0.000 0.890 264 T HN 0.537 nan 8.240 nan 0.000 0.480 265 S N 1.322 117.059 115.700 0.060 0.000 2.345 265 S HA -0.040 4.421 4.470 -0.015 0.000 0.220 265 S C 2.157 176.735 174.600 -0.036 0.000 1.031 265 S CA 0.900 59.111 58.200 0.018 0.000 0.996 265 S CB -0.146 63.063 63.200 0.014 0.000 0.882 265 S HN 0.467 nan 8.310 nan 0.000 0.445 266 R N 0.326 120.769 120.500 -0.094 0.000 2.081 266 R HA -0.014 4.317 4.340 -0.015 0.000 0.235 266 R C 0.158 176.199 176.300 -0.432 0.000 1.131 266 R CA 1.081 57.007 56.100 -0.291 0.000 0.960 266 R CB -0.231 29.792 30.300 -0.462 0.000 0.856 266 R HN 0.504 nan 8.270 nan 0.000 0.436 267 H N -0.192 118.879 119.070 0.003 0.000 2.572 267 H HA 0.175 4.722 4.556 -0.015 0.000 0.248 267 H C -1.935 173.380 175.328 -0.021 0.000 1.397 267 H CA -1.957 54.079 56.048 -0.020 0.000 1.319 267 H CB 1.290 31.025 29.762 -0.046 0.000 1.452 267 H HN 0.011 nan 8.280 nan 0.000 0.535 268 P HA -0.150 nan 4.420 nan 0.000 0.225 268 P C 1.330 178.639 177.300 0.016 0.000 1.148 268 P CA 0.862 63.980 63.100 0.030 0.000 0.779 268 P CB 0.351 32.057 31.700 0.010 0.000 0.780 269 A N -0.769 122.053 122.820 0.003 0.000 2.121 269 A HA -0.070 4.241 4.320 -0.015 0.000 0.218 269 A C 1.981 179.507 177.584 -0.097 0.000 1.154 269 A CA 0.973 52.982 52.037 -0.046 0.000 0.679 269 A CB -1.315 17.649 19.000 -0.059 0.000 0.795 269 A HN 0.178 nan 8.150 nan 0.000 0.458 270 L N -1.396 119.777 121.223 -0.083 0.000 2.446 270 L HA -0.015 4.316 4.340 -0.015 0.000 0.219 270 L C 2.665 179.584 176.870 0.083 0.000 1.116 270 L CA 0.724 55.477 54.840 -0.145 0.000 0.844 270 L CB -0.254 41.704 42.059 -0.169 0.000 0.970 270 L HN 0.441 nan 8.230 nan 0.000 0.457 271 S N 0.957 116.712 115.700 0.090 0.000 2.354 271 S HA -0.079 4.382 4.470 -0.015 0.000 0.219 271 S C -0.404 174.259 174.600 0.104 0.000 1.035 271 S CA 1.689 59.969 58.200 0.132 0.000 1.037 271 S CB -0.836 62.412 63.200 0.081 0.000 0.956 271 S HN 0.234 nan 8.310 nan 0.000 0.428 272 P HA 0.005 nan 4.420 nan 0.000 0.225 272 P C 1.346 178.657 177.300 0.018 0.000 1.148 272 P CA 0.777 63.881 63.100 0.007 0.000 0.779 272 P CB -0.121 31.567 31.700 -0.020 0.000 0.780 273 V N -1.037 118.920 119.914 0.072 0.000 2.379 273 V HA -0.203 3.908 4.120 -0.015 0.000 0.243 273 V C 2.533 178.758 176.094 0.220 0.000 1.035 273 V CA 1.236 63.609 62.300 0.122 0.000 1.035 273 V CB -1.507 30.368 31.823 0.087 0.000 0.673 273 V HN -0.049 nan 8.190 nan 0.000 0.457 274 Y N 1.188 121.593 120.300 0.174 0.000 2.040 274 Y HA -0.281 4.260 4.550 -0.014 0.000 0.275 274 Y C 2.279 178.080 175.900 -0.165 0.000 1.171 274 Y CA 1.644 59.742 58.100 -0.003 0.000 1.123 274 Y CB -0.816 37.687 38.460 0.071 0.000 0.963 274 Y HN 0.129 nan 8.280 nan 0.000 0.493 275 L N -0.672 120.449 121.223 -0.169 0.000 2.081 275 L HA -0.240 4.092 4.340 -0.015 0.000 0.212 275 L C 2.657 179.397 176.870 -0.217 0.000 1.080 275 L CA 1.451 56.154 54.840 -0.230 0.000 0.754 275 L CB -1.147 40.853 42.059 -0.098 0.000 0.893 275 L HN 0.394 nan 8.230 nan 0.000 0.433 276 G N -0.373 108.323 108.800 -0.173 0.000 2.403 276 G HA2 -0.146 3.805 3.960 -0.015 0.000 0.216 276 G HA3 -0.146 3.805 3.960 -0.015 0.000 0.216 276 G C 1.618 176.334 174.900 -0.307 0.000 1.154 276 G CA 0.303 45.294 45.100 -0.181 0.000 0.784 276 G HN 0.224 nan 8.290 nan 0.000 0.538 277 L N -0.058 120.882 121.223 -0.472 0.000 2.046 277 L HA 0.012 4.343 4.340 -0.015 0.000 0.208 277 L C 2.875 178.866 176.870 -1.466 0.000 1.077 277 L CA 0.548 54.777 54.840 -1.018 0.000 0.747 277 L CB -0.373 41.001 42.059 -1.141 0.000 0.896 277 L HN 0.167 nan 8.230 nan 0.000 0.432 278 L N -0.916 119.722 121.223 -0.975 0.000 2.017 278 L HA -0.217 4.114 4.340 -0.015 0.000 0.208 278 L C 2.645 179.550 176.870 0.058 0.000 1.073 278 L CA 1.605 56.150 54.840 -0.492 0.000 0.745 278 L CB -0.909 40.813 42.059 -0.563 0.000 0.894 278 L HN 0.278 nan 8.230 nan 0.000 0.432 279 T N -0.888 113.683 114.554 0.028 0.000 2.674 279 T HA -0.189 4.152 4.350 -0.015 0.000 0.265 279 T C 1.463 176.299 174.700 0.226 0.000 1.039 279 T CA 1.588 63.785 62.100 0.163 0.000 1.150 279 T CB -0.301 68.491 68.868 -0.126 0.000 0.864 279 T HN 0.311 nan 8.240 nan 0.000 0.427 280 D N 0.286 120.691 120.400 0.008 0.000 2.106 280 D HA -0.115 4.516 4.640 -0.015 0.000 0.191 280 D C 1.941 178.395 176.300 0.256 0.000 0.997 280 D CA 0.984 55.029 54.000 0.076 0.000 0.834 280 D CB -0.338 40.440 40.800 -0.036 0.000 0.956 280 D HN 0.474 nan 8.370 nan 0.000 0.448 281 W N 1.222 122.607 121.300 0.142 0.000 2.342 281 W HA 0.009 4.659 4.660 -0.015 0.000 0.297 281 W C 2.565 179.154 176.519 0.117 0.000 1.213 281 W CA 0.984 58.397 57.345 0.114 0.000 1.251 281 W CB -1.519 27.988 29.460 0.077 0.000 1.136 281 W HN 0.048 nan 8.180 nan 0.000 0.526 282 G N -0.003 109.028 108.800 0.385 0.000 2.402 282 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.216 282 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.216 282 G C 1.504 176.441 174.900 0.062 0.000 1.162 282 G CA 0.731 45.876 45.100 0.074 0.000 0.777 282 G HN 0.145 nan 8.290 nan 0.000 0.539 283 Q N 0.438 120.425 119.800 0.312 0.000 2.181 283 Q HA -0.062 4.269 4.340 -0.015 0.000 0.205 283 Q C 2.505 178.637 176.000 0.220 0.000 0.980 283 Q CA 0.736 56.702 55.803 0.271 0.000 0.862 283 Q CB -0.286 28.628 28.738 0.293 0.000 0.905 283 Q HN 0.502 nan 8.270 nan 0.000 0.429 284 R N -0.077 120.561 120.500 0.231 0.000 2.357 284 R HA 0.063 4.394 4.340 -0.015 0.000 0.202 284 R C 0.638 177.080 176.300 0.237 0.000 1.047 284 R CA 0.316 56.548 56.100 0.219 0.000 1.034 284 R CB -0.047 30.381 30.300 0.213 0.000 0.875 284 R HN 0.164 nan 8.270 nan 0.000 0.473 285 L N 0.411 121.781 121.223 0.245 0.000 2.334 285 L HA 0.381 4.713 4.340 -0.015 0.000 0.270 285 L C -0.081 177.062 176.870 0.455 0.000 1.018 285 L CA -1.046 53.968 54.840 0.291 0.000 0.811 285 L CB 1.585 43.809 42.059 0.274 0.000 1.271 285 L HN 0.192 nan 8.230 nan 0.000 0.443 286 H N -1.100 118.196 119.070 0.376 0.000 2.949 286 H HA 0.365 4.912 4.556 -0.015 0.000 0.356 286 H C -1.451 173.834 175.328 -0.071 0.000 1.212 286 H CA -0.854 55.365 56.048 0.285 0.000 1.136 286 H CB 1.245 31.070 29.762 0.104 0.000 1.869 286 H HN 0.382 nan 8.280 nan 0.000 0.556 287 Y N 1.535 121.437 120.300 -0.664 0.000 2.425 287 Y HA 0.188 4.729 4.550 -0.015 0.000 0.347 287 Y C -0.326 175.277 175.900 -0.495 0.000 0.976 287 Y CA -0.880 56.549 58.100 -1.117 0.000 1.190 287 Y CB 0.534 38.104 38.460 -1.483 0.000 1.136 287 Y HN 0.757 nan 8.280 nan 0.000 0.517 288 D N 6.952 126.744 120.400 -1.013 0.000 2.374 288 D HA -0.003 4.628 4.640 -0.015 0.000 0.240 288 D C 1.047 176.808 176.300 -0.898 0.000 1.229 288 D CA 0.066 53.661 54.000 -0.675 0.000 0.895 288 D CB 0.845 41.365 40.800 -0.466 0.000 1.046 288 D HN 0.671 nan 8.370 nan 0.000 0.498 289 L N 4.051 124.907 121.223 -0.612 0.000 2.127 289 L HA -0.239 4.092 4.340 -0.015 0.000 0.211 289 L C 2.374 179.076 176.870 -0.280 0.000 1.089 289 L CA 2.157 56.759 54.840 -0.397 0.000 0.757 289 L CB -1.056 40.901 42.059 -0.170 0.000 0.899 289 L HN 0.637 nan 8.230 nan 0.000 0.434 290 Q N -0.262 119.392 119.800 -0.243 0.000 2.163 290 Q HA -0.176 4.155 4.340 -0.015 0.000 0.198 290 Q C 2.168 178.057 176.000 -0.186 0.000 0.954 290 Q CA 1.428 57.128 55.803 -0.171 0.000 0.851 290 Q CB -0.449 28.213 28.738 -0.126 0.000 0.928 290 Q HN 0.538 nan 8.270 nan 0.000 0.459 291 K N -0.854 119.400 120.400 -0.244 0.000 2.418 291 K HA 0.293 4.604 4.320 -0.015 0.000 0.195 291 K C 1.232 177.670 176.600 -0.270 0.000 1.035 291 K CA 0.336 56.488 56.287 -0.226 0.000 1.003 291 K CB 0.324 32.696 32.500 -0.214 0.000 0.793 291 K HN 0.574 nan 8.250 nan 0.000 0.494 292 G N 2.419 110.989 108.800 -0.383 0.000 2.225 292 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.267 292 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.267 292 G C 0.089 174.776 174.900 -0.355 0.000 1.024 292 G CA 0.920 45.825 45.100 -0.325 0.000 0.784 292 G HN 0.446 nan 8.290 nan 0.000 0.507 293 I N -5.583 114.659 120.570 -0.547 0.000 3.145 293 I HA 0.803 4.964 4.170 -0.015 0.000 0.313 293 I C -0.113 175.655 176.117 -0.582 0.000 1.122 293 I CA -2.365 58.653 61.300 -0.470 0.000 0.987 293 I CB 1.118 38.953 38.000 -0.276 0.000 1.236 293 I HN -0.064 nan 8.210 nan 0.000 0.453 294 W N 3.039 124.183 121.300 -0.261 0.000 2.287 294 W HA 0.594 5.245 4.660 -0.014 0.000 0.313 294 W C -0.312 176.126 176.519 -0.135 0.000 1.267 294 W CA -0.255 57.014 57.345 -0.127 0.000 1.201 294 W CB 1.488 30.969 29.460 0.034 0.000 1.196 294 W HN 0.437 nan 8.180 nan 0.000 0.536 295 V N 1.409 121.251 119.914 -0.121 0.000 2.925 295 V HA 0.964 5.075 4.120 -0.015 0.000 0.311 295 V C 0.104 176.094 176.094 -0.173 0.000 1.104 295 V CA -1.046 61.154 62.300 -0.168 0.000 0.954 295 V CB 1.062 32.742 31.823 -0.239 0.000 1.022 295 V HN 0.665 nan 8.190 nan 0.000 0.427 296 G N 0.500 109.302 108.800 0.003 0.000 2.510 296 G HA2 0.519 4.470 3.960 -0.015 0.000 0.280 296 G HA3 0.519 4.470 3.960 -0.015 0.000 0.280 296 G C 0.210 175.202 174.900 0.154 0.000 1.386 296 G CA 0.393 45.552 45.100 0.098 0.000 1.047 296 G HN 1.043 nan 8.290 nan 0.000 0.527 297 T N -1.310 113.335 114.554 0.151 0.000 3.029 297 T HA 0.236 4.577 4.350 -0.015 0.000 0.256 297 T C 0.431 175.176 174.700 0.075 0.000 0.914 297 T CA 0.061 62.242 62.100 0.133 0.000 0.880 297 T CB 0.022 68.975 68.868 0.142 0.000 1.246 297 T HN 0.491 nan 8.240 nan 0.000 0.523 298 E N 0.875 121.114 120.200 0.066 0.000 2.222 298 E HA 0.429 4.770 4.350 -0.015 0.000 0.272 298 E C 0.488 177.102 176.600 0.022 0.000 0.982 298 E CA -0.372 56.053 56.400 0.042 0.000 0.842 298 E CB 1.655 31.382 29.700 0.045 0.000 1.144 298 E HN 0.000 nan 8.360 nan 0.000 0.397 299 S N 1.511 117.218 115.700 0.011 0.000 2.392 299 S HA -0.282 4.179 4.470 -0.015 0.000 0.232 299 S C 1.755 176.341 174.600 -0.023 0.000 1.041 299 S CA 1.950 60.148 58.200 -0.003 0.000 1.026 299 S CB -0.226 62.972 63.200 -0.003 0.000 0.845 299 S HN 0.615 nan 8.310 nan 0.000 0.465 300 Q N 0.790 120.573 119.800 -0.029 0.000 2.432 300 Q HA 0.087 4.418 4.340 -0.015 0.000 0.205 300 Q C -0.615 175.313 176.000 -0.119 0.000 0.945 300 Q CA 0.260 56.020 55.803 -0.071 0.000 0.924 300 Q CB -0.230 28.476 28.738 -0.053 0.000 1.016 300 Q HN 0.228 nan 8.270 nan 0.000 0.503 301 D N 2.207 122.570 120.400 -0.062 0.000 2.488 301 D HA -0.005 4.627 4.640 -0.015 0.000 0.238 301 D C -0.248 175.993 176.300 -0.098 0.000 1.138 301 D CA 0.152 54.120 54.000 -0.054 0.000 0.873 301 D CB 1.407 42.224 40.800 0.030 0.000 1.183 301 D HN 0.184 nan 8.370 nan 0.000 0.458 302 V N 2.746 122.578 119.914 -0.136 0.000 2.555 302 V HA 0.304 4.415 4.120 -0.015 0.000 0.286 302 V C -2.346 173.750 176.094 0.005 0.000 1.044 302 V CA -1.339 60.883 62.300 -0.131 0.000 1.026 302 V CB 0.868 32.534 31.823 -0.261 0.000 0.981 302 V HN 0.364 nan 8.190 nan 0.000 0.480 303 P HA 0.044 nan 4.420 nan 0.000 0.270 303 P C 0.536 177.930 177.300 0.157 0.000 1.223 303 P CA -0.162 62.990 63.100 0.088 0.000 0.785 303 P CB 0.333 32.068 31.700 0.059 0.000 0.923 304 W N 2.735 124.075 121.300 0.066 0.000 2.338 304 W HA -0.186 4.466 4.660 -0.014 0.000 0.304 304 W C 1.249 177.841 176.519 0.122 0.000 1.212 304 W CA 1.569 58.975 57.345 0.102 0.000 1.264 304 W CB -0.250 29.289 29.460 0.131 0.000 1.142 304 W HN 0.380 nan 8.180 nan 0.000 0.512 305 E N 0.870 121.111 120.200 0.069 0.000 2.077 305 E HA -0.255 4.086 4.350 -0.015 0.000 0.193 305 E C 2.011 178.588 176.600 -0.039 0.000 0.989 305 E CA 1.743 58.141 56.400 -0.004 0.000 0.800 305 E CB -0.466 29.293 29.700 0.098 0.000 0.746 305 E HN 0.528 nan 8.360 nan 0.000 0.452 306 E N 0.052 120.240 120.200 -0.021 0.000 2.072 306 E HA -0.127 4.214 4.350 -0.015 0.000 0.191 306 E C 2.426 178.994 176.600 -0.054 0.000 0.985 306 E CA 0.570 56.952 56.400 -0.030 0.000 0.801 306 E CB -0.015 29.666 29.700 -0.033 0.000 0.750 306 E HN 0.197 nan 8.360 nan 0.000 0.452 307 L N 0.565 121.747 121.223 -0.068 0.000 2.027 307 L HA -0.202 4.129 4.340 -0.015 0.000 0.206 307 L C 2.859 179.676 176.870 -0.087 0.000 1.074 307 L CA 1.453 56.264 54.840 -0.048 0.000 0.745 307 L CB -0.678 41.370 42.059 -0.018 0.000 0.898 307 L HN 0.403 nan 8.230 nan 0.000 0.433 308 H N 0.656 119.471 119.070 -0.425 0.000 2.289 308 H HA -0.200 4.347 4.556 -0.015 0.000 0.296 308 H C 1.932 177.176 175.328 -0.141 0.000 1.091 308 H CA 2.215 58.011 56.048 -0.419 0.000 1.274 308 H CB 0.126 29.468 29.762 -0.700 0.000 1.364 308 H HN 0.343 nan 8.280 nan 0.000 0.490 309 N N 0.847 119.456 118.700 -0.152 0.000 2.104 309 N HA -0.128 4.603 4.740 -0.015 0.000 0.190 309 N C 2.220 177.658 175.510 -0.120 0.000 1.024 309 N CA 1.028 54.010 53.050 -0.112 0.000 0.853 309 N CB -0.457 38.023 38.487 -0.011 0.000 1.008 309 N HN 0.453 nan 8.380 nan 0.000 0.424 310 R N -0.538 119.886 120.500 -0.128 0.000 2.096 310 R HA 0.006 4.337 4.340 -0.015 0.000 0.235 310 R C 1.896 178.039 176.300 -0.263 0.000 1.127 310 R CA 0.904 56.904 56.100 -0.168 0.000 0.968 310 R CB -0.326 29.859 30.300 -0.192 0.000 0.861 310 R HN 0.256 nan 8.270 nan 0.000 0.440 311 F N 0.722 120.581 119.950 -0.151 0.000 2.234 311 F HA -0.082 4.436 4.527 -0.014 0.000 0.296 311 F C 2.852 178.554 175.800 -0.163 0.000 1.089 311 F CA 0.835 58.744 58.000 -0.152 0.000 1.343 311 F CB -0.051 38.855 39.000 -0.157 0.000 1.040 311 F HN 0.031 nan 8.300 nan 0.000 0.498 312 Q N -0.146 119.597 119.800 -0.095 0.000 2.061 312 Q HA -0.242 4.089 4.340 -0.015 0.000 0.204 312 Q C 2.468 178.444 176.000 -0.040 0.000 0.984 312 Q CA 1.994 57.721 55.803 -0.126 0.000 0.846 312 Q CB -0.298 28.288 28.738 -0.253 0.000 0.902 312 Q HN 0.324 nan 8.270 nan 0.000 0.421 313 S N 0.046 115.724 115.700 -0.038 0.000 2.359 313 S HA -0.146 4.315 4.470 -0.015 0.000 0.224 313 S C 1.963 176.577 174.600 0.025 0.000 1.035 313 S CA 1.174 59.373 58.200 -0.002 0.000 1.018 313 S CB -0.321 62.879 63.200 0.000 0.000 0.876 313 S HN 0.445 nan 8.310 nan 0.000 0.448 314 L N 0.584 121.827 121.223 0.034 0.000 2.191 314 L HA -0.105 4.226 4.340 -0.015 0.000 0.212 314 L C 2.554 179.462 176.870 0.064 0.000 1.103 314 L CA 0.865 55.742 54.840 0.062 0.000 0.769 314 L CB -0.503 41.589 42.059 0.055 0.000 0.908 314 L HN 0.472 nan 8.230 nan 0.000 0.438 315 C N -0.755 118.581 119.300 0.060 0.000 2.481 315 C HA -0.063 4.388 4.460 -0.015 0.000 0.275 315 C C 2.288 177.296 174.990 0.029 0.000 1.419 315 C CA 0.246 59.291 59.018 0.046 0.000 1.773 315 C CB -0.714 27.049 27.740 0.038 0.000 1.862 315 C HN 0.515 nan 8.230 nan 0.000 0.530 316 Q N 0.517 120.332 119.800 0.025 0.000 2.280 316 Q HA 0.308 4.640 4.340 -0.015 0.000 0.202 316 Q C 0.583 176.597 176.000 0.023 0.000 0.903 316 Q CA -0.218 55.598 55.803 0.021 0.000 0.948 316 Q CB 0.232 28.980 28.738 0.017 0.000 1.058 316 Q HN 0.607 nan 8.270 nan 0.000 0.493 317 A N 1.962 124.799 122.820 0.029 0.000 2.322 317 A HA 0.409 4.720 4.320 -0.015 0.000 0.269 317 A C -2.282 175.315 177.584 0.023 0.000 1.094 317 A CA -1.433 50.622 52.037 0.030 0.000 0.807 317 A CB -0.010 19.016 19.000 0.042 0.000 1.047 317 A HN -0.013 nan 8.150 nan 0.000 0.487 318 P HA 0.019 nan 4.420 nan 0.000 0.259 318 P C -1.784 175.523 177.300 0.012 0.000 1.163 318 P CA -0.393 62.714 63.100 0.012 0.000 0.760 318 P CB -0.030 31.675 31.700 0.008 0.000 0.762 319 P HA -0.286 nan 4.420 nan 0.000 0.226 319 P C -0.972 176.332 177.300 0.006 0.000 0.981 319 P CA 2.959 66.062 63.100 0.006 0.000 1.055 319 P CB -1.927 29.775 31.700 0.003 0.000 0.721 320 P HA -0.161 nan 4.420 nan 0.000 0.217 320 P C 1.618 178.924 177.300 0.010 0.000 1.148 320 P CA 1.360 64.463 63.100 0.004 0.000 0.828 320 P CB -0.339 31.362 31.700 0.002 0.000 0.783 321 L N 0.075 121.309 121.223 0.018 0.000 2.084 321 L HA 0.068 4.399 4.340 -0.015 0.000 0.202 321 L C 2.566 179.454 176.870 0.031 0.000 1.074 321 L CA 1.781 56.639 54.840 0.030 0.000 0.757 321 L CB -1.258 40.827 42.059 0.043 0.000 0.918 321 L HN -0.247 nan 8.230 nan 0.000 0.444 322 K N -0.492 119.924 120.400 0.027 0.000 2.127 322 K HA -0.231 4.080 4.320 -0.015 0.000 0.208 322 K C 1.517 178.126 176.600 0.016 0.000 1.047 322 K CA 1.985 58.288 56.287 0.025 0.000 0.927 322 K CB -0.116 32.396 32.500 0.019 0.000 0.716 322 K HN 0.471 nan 8.250 nan 0.000 0.450 323 D N -0.099 120.306 120.400 0.008 0.000 2.213 323 D HA -0.074 4.557 4.640 -0.015 0.000 0.205 323 D C 1.699 177.994 176.300 -0.009 0.000 0.961 323 D CA 0.862 54.861 54.000 -0.002 0.000 0.853 323 D CB 0.124 40.922 40.800 -0.005 0.000 0.967 323 D HN 0.215 nan 8.370 nan 0.000 0.496 324 K N 0.592 120.990 120.400 -0.003 0.000 2.097 324 K HA -0.039 4.272 4.320 -0.015 0.000 0.205 324 K C 2.168 178.762 176.600 -0.011 0.000 1.050 324 K CA 0.375 56.656 56.287 -0.010 0.000 0.938 324 K CB 0.178 32.677 32.500 -0.002 0.000 0.718 324 K HN -0.064 nan 8.250 nan 0.000 0.442 325 V N 1.548 121.470 119.914 0.013 0.000 2.307 325 V HA -0.239 3.872 4.120 -0.015 0.000 0.245 325 V C 2.157 178.248 176.094 -0.005 0.000 1.045 325 V CA 1.412 63.737 62.300 0.041 0.000 1.024 325 V CB -0.361 31.518 31.823 0.095 0.000 0.651 325 V HN 0.265 nan 8.190 nan 0.000 0.449 326 L N 0.065 121.279 121.223 -0.015 0.000 1.989 326 L HA -0.177 4.155 4.340 -0.015 0.000 0.211 326 L C 2.493 179.323 176.870 -0.067 0.000 1.071 326 L CA 2.616 57.432 54.840 -0.040 0.000 0.749 326 L CB -1.064 40.981 42.059 -0.023 0.000 0.890 326 L HN 0.342 nan 8.230 nan 0.000 0.431 327 T N -0.018 114.500 114.554 -0.060 0.000 2.720 327 T HA -0.207 4.134 4.350 -0.015 0.000 0.268 327 T C 1.894 176.524 174.700 -0.117 0.000 1.037 327 T CA 1.475 63.529 62.100 -0.076 0.000 1.144 327 T CB -0.601 68.231 68.868 -0.060 0.000 0.864 327 T HN 0.563 nan 8.240 nan 0.000 0.444 328 A N 1.001 123.745 122.820 -0.128 0.000 1.877 328 A HA -0.009 4.302 4.320 -0.015 0.000 0.216 328 A C 2.324 179.720 177.584 -0.314 0.000 1.186 328 A CA 1.279 53.197 52.037 -0.198 0.000 0.620 328 A CB -0.862 18.047 19.000 -0.151 0.000 0.822 328 A HN 0.468 nan 8.150 nan 0.000 0.443 329 L N -0.764 120.290 121.223 -0.282 0.000 2.017 329 L HA -0.206 4.125 4.340 -0.015 0.000 0.208 329 L C 2.679 179.413 176.870 -0.226 0.000 1.073 329 L CA 1.727 56.374 54.840 -0.321 0.000 0.745 329 L CB -0.543 41.359 42.059 -0.262 0.000 0.894 329 L HN 0.482 nan 8.230 nan 0.000 0.432 330 E N -0.738 119.369 120.200 -0.155 0.000 2.077 330 E HA -0.193 4.148 4.350 -0.015 0.000 0.193 330 E C 2.063 178.583 176.600 -0.133 0.000 0.989 330 E CA 1.721 58.056 56.400 -0.109 0.000 0.800 330 E CB -0.157 29.496 29.700 -0.079 0.000 0.746 330 E HN 0.461 nan 8.360 nan 0.000 0.452 331 T N 0.689 115.139 114.554 -0.173 0.000 2.652 331 T HA -0.203 4.139 4.350 -0.015 0.000 0.267 331 T C 2.119 176.679 174.700 -0.233 0.000 1.039 331 T CA 1.267 63.258 62.100 -0.180 0.000 1.153 331 T CB -0.459 68.298 68.868 -0.186 0.000 0.863 331 T HN 0.304 nan 8.240 nan 0.000 0.428 332 C N 1.163 120.221 119.300 -0.404 0.000 2.440 332 C HA 0.006 4.457 4.460 -0.015 0.000 0.278 332 C C 2.751 177.596 174.990 -0.241 0.000 1.295 332 C CA 0.463 59.149 59.018 -0.553 0.000 1.738 332 C CB -0.802 26.040 27.740 -1.497 0.000 1.987 332 C HN 0.617 nan 8.230 nan 0.000 0.492 333 K N 1.422 121.759 120.400 -0.105 0.000 2.026 333 K HA -0.134 4.177 4.320 -0.015 0.000 0.208 333 K C 2.137 178.756 176.600 0.031 0.000 1.048 333 K CA 1.683 58.019 56.287 0.082 0.000 0.929 333 K CB -0.334 32.212 32.500 0.077 0.000 0.713 333 K HN 0.373 nan 8.250 nan 0.000 0.439 334 A N 1.270 124.068 122.820 -0.037 0.000 1.883 334 A HA -0.235 4.077 4.320 -0.015 0.000 0.217 334 A C 2.062 179.620 177.584 -0.044 0.000 1.186 334 A CA 1.744 53.748 52.037 -0.054 0.000 0.624 334 A CB -0.675 18.285 19.000 -0.067 0.000 0.822 334 A HN 0.533 nan 8.150 nan 0.000 0.444 335 Q N -0.659 119.114 119.800 -0.045 0.000 2.135 335 Q HA -0.214 4.117 4.340 -0.015 0.000 0.204 335 Q C 1.135 177.161 176.000 0.044 0.000 0.981 335 Q CA 1.536 57.328 55.803 -0.018 0.000 0.856 335 Q CB -0.247 28.464 28.738 -0.046 0.000 0.902 335 Q HN 0.590 nan 8.270 nan 0.000 0.425 336 D N -1.512 118.950 120.400 0.103 0.000 2.347 336 D HA 0.012 4.644 4.640 -0.015 0.000 0.215 336 D C 0.977 177.401 176.300 0.208 0.000 0.976 336 D CA 1.119 55.248 54.000 0.217 0.000 0.884 336 D CB 0.462 41.457 40.800 0.324 0.000 0.915 336 D HN 0.448 nan 8.370 nan 0.000 0.526 337 G N 0.388 109.181 108.800 -0.012 0.000 2.183 337 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.168 337 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.168 337 G C -0.095 174.520 174.900 -0.475 0.000 1.008 337 G CA -0.104 44.808 45.100 -0.314 0.000 0.677 337 G HN 0.085 nan 8.290 nan 0.000 0.498 338 D N -0.901 119.368 120.400 -0.219 0.000 2.689 338 D HA -0.156 4.475 4.640 -0.015 0.000 0.237 338 D C 0.509 176.689 176.300 -0.200 0.000 1.148 338 D CA 1.034 54.940 54.000 -0.156 0.000 0.656 338 D CB -1.458 39.258 40.800 -0.140 0.000 1.050 338 D HN 0.530 nan 8.370 nan 0.000 0.426 339 F N 0.106 120.077 119.950 0.036 0.000 2.450 339 F HA 0.134 4.652 4.527 -0.015 0.000 0.339 339 F C 2.081 177.897 175.800 0.027 0.000 1.146 339 F CA 0.136 58.155 58.000 0.031 0.000 1.267 339 F CB 0.673 39.695 39.000 0.037 0.000 1.178 339 F HN -0.161 nan 8.300 nan 0.000 0.585 340 E N 0.447 120.782 120.200 0.226 0.000 2.421 340 E HA 0.103 4.444 4.350 -0.015 0.000 0.209 340 E C 0.077 176.742 176.600 0.107 0.000 0.871 340 E CA 0.248 56.727 56.400 0.132 0.000 1.064 340 E CB 0.346 30.095 29.700 0.081 0.000 1.075 340 E HN 0.219 nan 8.360 nan 0.000 0.513 341 V N 5.836 125.820 119.914 0.116 0.000 2.599 341 V HA 0.021 4.132 4.120 -0.015 0.000 0.300 341 V C -1.946 174.137 176.094 -0.020 0.000 1.034 341 V CA -0.723 61.599 62.300 0.035 0.000 1.115 341 V CB 0.165 31.998 31.823 0.017 0.000 0.934 341 V HN 0.058 nan 8.190 nan 0.000 0.485 342 P HA 0.198 nan 4.420 nan 0.000 0.270 342 P C 0.832 177.920 177.300 -0.354 0.000 1.223 342 P CA 0.880 63.893 63.100 -0.146 0.000 0.785 342 P CB 0.672 32.290 31.700 -0.137 0.000 0.923 343 G N 0.152 108.575 108.800 -0.629 0.000 2.176 343 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.253 343 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.253 343 G C -0.251 174.342 174.900 -0.512 0.000 0.979 343 G CA 0.073 44.388 45.100 -1.309 0.000 0.641 343 G HN 0.485 nan 8.290 nan 0.000 0.530 344 L N -0.408 120.724 121.223 -0.152 0.000 2.354 344 L HA 0.802 5.133 4.340 -0.015 0.000 0.269 344 L C 0.757 177.731 176.870 0.173 0.000 1.005 344 L CA -0.708 54.076 54.840 -0.094 0.000 0.819 344 L CB 2.105 43.855 42.059 -0.515 0.000 1.311 344 L HN 0.448 nan 8.230 nan 0.000 0.423 345 S N 1.105 116.943 115.700 0.230 0.000 3.459 345 S HA -0.175 4.286 4.470 -0.015 0.000 0.622 345 S C 0.706 175.103 174.600 -0.338 0.000 0.790 345 S CA 0.442 58.692 58.200 0.084 0.000 1.329 345 S CB -0.457 62.881 63.200 0.231 0.000 1.315 345 S HN 0.727 nan 8.310 nan 0.000 0.683 346 I N 4.886 124.790 120.570 -1.110 0.000 2.394 346 I HA -0.127 4.034 4.170 -0.015 0.000 0.251 346 I C 1.593 177.189 176.117 -0.869 0.000 1.136 346 I CA 1.651 61.978 61.300 -1.622 0.000 1.425 346 I CB 0.000 36.846 38.000 -1.924 0.000 1.079 346 I HN 0.888 nan 8.210 nan 0.000 0.425 347 W N 0.336 121.487 121.300 -0.248 0.000 2.409 347 W HA -0.118 4.533 4.660 -0.015 0.000 0.299 347 W C 2.588 179.052 176.519 -0.091 0.000 1.203 347 W CA 1.064 58.303 57.345 -0.177 0.000 1.298 347 W CB -1.169 28.198 29.460 -0.156 0.000 1.127 347 W HN -0.069 nan 8.180 nan 0.000 0.528 348 T N 0.594 115.237 114.554 0.148 0.000 2.653 348 T HA -0.245 4.096 4.350 -0.015 0.000 0.268 348 T C 0.981 175.741 174.700 0.100 0.000 1.035 348 T CA 2.116 64.290 62.100 0.123 0.000 1.154 348 T CB -0.493 68.466 68.868 0.153 0.000 0.862 348 T HN 0.054 nan 8.240 nan 0.000 0.441 349 D N 0.392 120.838 120.400 0.077 0.000 2.162 349 D HA 0.116 4.747 4.640 -0.015 0.000 0.203 349 D C 2.141 178.635 176.300 0.323 0.000 0.967 349 D CA 0.402 54.504 54.000 0.169 0.000 0.840 349 D CB -0.339 40.554 40.800 0.155 0.000 0.972 349 D HN 0.276 nan 8.370 nan 0.000 0.482 350 L N 0.103 121.474 121.223 0.247 0.000 2.027 350 L HA -0.120 4.212 4.340 -0.015 0.000 0.206 350 L C 2.387 179.317 176.870 0.100 0.000 1.074 350 L CA 0.741 55.667 54.840 0.144 0.000 0.745 350 L CB -0.283 41.698 42.059 -0.130 0.000 0.898 350 L HN 0.049 nan 8.230 nan 0.000 0.433 351 L N -0.673 120.587 121.223 0.063 0.000 2.083 351 L HA -0.253 4.078 4.340 -0.015 0.000 0.209 351 L C 2.481 179.400 176.870 0.082 0.000 1.083 351 L CA 1.120 55.989 54.840 0.048 0.000 0.752 351 L CB -0.394 41.684 42.059 0.032 0.000 0.899 351 L HN 0.263 nan 8.230 nan 0.000 0.433 352 L N -0.593 120.695 121.223 0.109 0.000 2.042 352 L HA -0.228 4.103 4.340 -0.015 0.000 0.210 352 L C 2.817 179.774 176.870 0.145 0.000 1.076 352 L CA 1.260 56.168 54.840 0.113 0.000 0.749 352 L CB -0.758 41.367 42.059 0.110 0.000 0.893 352 L HN 0.269 nan 8.230 nan 0.000 0.432 353 A N -0.299 122.651 122.820 0.217 0.000 2.015 353 A HA -0.102 4.209 4.320 -0.015 0.000 0.219 353 A C 2.162 179.898 177.584 0.253 0.000 1.163 353 A CA 1.266 53.465 52.037 0.270 0.000 0.646 353 A CB -0.436 18.808 19.000 0.406 0.000 0.806 353 A HN 0.413 nan 8.150 nan 0.000 0.448 354 L N -1.636 119.687 121.223 0.167 0.000 2.477 354 L HA 0.134 4.466 4.340 -0.015 0.000 0.220 354 L C 0.867 177.777 176.870 0.066 0.000 1.106 354 L CA 0.128 55.023 54.840 0.092 0.000 0.851 354 L CB 0.018 42.091 42.059 0.024 0.000 0.994 354 L HN 0.179 nan 8.230 nan 0.000 0.462 355 R N -0.729 119.812 120.500 0.069 0.000 2.445 355 R HA 0.320 4.651 4.340 -0.015 0.000 0.308 355 R C -0.003 176.331 176.300 0.057 0.000 0.961 355 R CA -0.188 55.943 56.100 0.051 0.000 0.862 355 R CB 1.697 32.023 30.300 0.042 0.000 1.144 355 R HN -0.155 nan 8.270 nan 0.000 0.447 356 S N 1.599 117.327 115.700 0.047 0.000 2.526 356 S HA 0.295 4.756 4.470 -0.015 0.000 0.245 356 S C 0.373 174.995 174.600 0.036 0.000 1.103 356 S CA -0.056 58.171 58.200 0.046 0.000 1.095 356 S CB 0.832 64.058 63.200 0.043 0.000 0.826 356 S HN 1.046 nan 8.310 nan 0.000 0.468 357 G N 0.000 108.820 108.800 0.034 0.000 5.446 357 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 357 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 357 G CA 0.000 45.116 45.100 0.027 0.000 0.502 357 G HN 0.000 nan 8.290 nan 0.000 0.925