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 1w2c_1_B DATA FIRST_RESID 197 DATA SEQUENCE SFKAAGTSGL ILKRCSEPER YCLARLMADA LRGCVPAFHG VVERDGESYL DATA SEQUENCE QLQDLLDGFD GPCVLDCKMG VRTYLEEELT KXXXXXKLRK DMYKKMLAVD DATA SEQUENCE PXXXXXXXXX XXAVTKPRYM QWREGISSST TLGFRIEGIK KADGSCSTDF DATA SEQUENCE KTTRSREQVL RVFEEFVQGD EEVLRRYLNR LQQIRDTLEV SEFFRRHEVI DATA SEQUENCE GSSLLFVHDH CHRAGVWLID FGKTTPLPDG QILDHRRPWE EGNREDGYLL DATA SEQUENCE GLDNLIGILA SLAER 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 197 S HA 0.000 nan 4.470 nan 0.000 0.327 197 S C 0.000 174.464 174.600 -0.226 0.000 1.055 197 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 197 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 198 F N 3.303 123.311 119.950 0.097 0.000 2.422 198 F HA 0.756 5.284 4.527 0.001 0.000 0.333 198 F C 0.435 176.275 175.800 0.066 0.000 1.095 198 F CA -0.437 57.619 58.000 0.093 0.000 1.038 198 F CB 1.292 40.325 39.000 0.054 0.000 1.156 198 F HN -0.099 nan 8.300 nan 0.000 0.483 199 K N 1.381 121.890 120.400 0.181 0.000 2.426 199 K HA 0.683 5.003 4.320 0.001 0.000 0.251 199 K C -0.772 175.838 176.600 0.017 0.000 0.941 199 K CA -0.967 55.344 56.287 0.040 0.000 0.808 199 K CB 2.321 34.742 32.500 -0.131 0.000 1.265 199 K HN 0.691 nan 8.250 nan 0.000 0.432 200 A N 1.452 124.272 122.820 0.001 0.000 2.511 200 A HA 0.421 4.741 4.320 0.001 0.000 0.242 200 A C 0.358 177.919 177.584 -0.037 0.000 1.069 200 A CA 0.258 52.293 52.037 -0.005 0.000 0.763 200 A CB 0.028 19.023 19.000 -0.007 0.000 1.001 200 A HN 0.764 nan 8.150 nan 0.000 0.498 201 A N 2.005 124.814 122.820 -0.019 0.000 2.249 201 A HA 0.580 4.900 4.320 0.001 0.000 0.281 201 A C 1.552 179.116 177.584 -0.033 0.000 1.127 201 A CA 0.158 52.177 52.037 -0.030 0.000 0.833 201 A CB -0.259 18.739 19.000 -0.003 0.000 1.140 201 A HN 1.486 nan 8.150 nan 0.000 0.502 202 G N -1.206 107.572 108.800 -0.035 0.000 2.396 202 G HA2 0.203 4.164 3.960 0.001 0.000 0.214 202 G HA3 0.203 4.164 3.960 0.001 0.000 0.214 202 G C 0.890 175.773 174.900 -0.029 0.000 1.166 202 G CA 1.430 46.511 45.100 -0.032 0.000 0.793 202 G HN 1.181 nan 8.290 nan 0.000 0.533 203 T N -0.431 114.103 114.554 -0.033 0.000 2.907 203 T HA 0.509 4.859 4.350 0.001 0.000 0.284 203 T C 0.531 175.214 174.700 -0.029 0.000 1.004 203 T CA 0.181 62.259 62.100 -0.037 0.000 1.063 203 T CB 1.608 70.442 68.868 -0.056 0.000 0.992 203 T HN 0.374 nan 8.240 nan 0.000 0.483 204 S N 1.563 117.247 115.700 -0.027 0.000 2.568 204 S HA 0.455 4.925 4.470 0.001 0.000 0.282 204 S C 1.593 176.180 174.600 -0.022 0.000 1.338 204 S CA 0.002 58.190 58.200 -0.019 0.000 1.045 204 S CB -0.141 63.049 63.200 -0.017 0.000 0.873 204 S HN 2.357 nan 8.310 nan 0.000 0.516 205 G N 1.323 110.117 108.800 -0.010 0.000 2.234 205 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 205 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 205 G C -0.082 174.822 174.900 0.007 0.000 0.987 205 G CA 0.425 45.522 45.100 -0.005 0.000 0.625 205 G HN 0.761 nan 8.290 nan 0.000 0.532 206 L N -0.263 120.964 121.223 0.007 0.000 2.303 206 L HA 0.942 5.282 4.340 0.001 0.000 0.266 206 L C 0.078 176.974 176.870 0.044 0.000 1.011 206 L CA -1.258 53.603 54.840 0.036 0.000 0.818 206 L CB 2.098 44.170 42.059 0.021 0.000 1.326 206 L HN 0.222 nan 8.230 nan 0.000 0.435 207 I N 0.551 121.171 120.570 0.083 0.000 2.918 207 I HA 0.392 4.562 4.170 0.001 0.000 0.301 207 I C -1.638 174.575 176.117 0.159 0.000 1.312 207 I CA -0.434 60.932 61.300 0.109 0.000 1.007 207 I CB 2.471 40.541 38.000 0.116 0.000 1.281 207 I HN 0.392 nan 8.210 nan 0.000 0.440 208 L N 5.804 127.120 121.223 0.155 0.000 2.317 208 L HA 0.585 4.925 4.340 0.001 0.000 0.281 208 L C -0.677 176.336 176.870 0.239 0.000 1.024 208 L CA -0.695 54.241 54.840 0.160 0.000 0.810 208 L CB 1.668 43.695 42.059 -0.053 0.000 1.240 208 L HN 0.474 nan 8.230 nan 0.000 0.427 209 K N 3.075 123.614 120.400 0.231 0.000 2.397 209 K HA 0.346 4.666 4.320 0.001 0.000 0.253 209 K C -0.498 176.124 176.600 0.037 0.000 0.932 209 K CA -0.859 55.407 56.287 -0.035 0.000 0.795 209 K CB 1.952 34.353 32.500 -0.166 0.000 1.159 209 K HN 0.502 nan 8.250 nan 0.000 0.424 210 R N 3.357 123.792 120.500 -0.109 0.000 2.504 210 R HA -0.053 4.287 4.340 0.001 0.000 0.291 210 R C -0.547 175.613 176.300 -0.234 0.000 0.974 210 R CA 0.083 55.987 56.100 -0.326 0.000 1.077 210 R CB 0.058 30.197 30.300 -0.269 0.000 0.926 210 R HN 0.651 nan 8.270 nan 0.000 0.407 211 C N 4.788 123.939 119.300 -0.249 0.000 2.585 211 C HA 0.373 4.833 4.460 0.001 0.000 0.406 211 C C 0.278 175.206 174.990 -0.103 0.000 1.312 211 C CA -0.114 58.833 59.018 -0.118 0.000 1.924 211 C CB -0.411 27.285 27.740 -0.073 0.000 2.578 211 C HN 0.841 nan 8.230 nan 0.000 0.580 212 S N 3.414 119.077 115.700 -0.062 0.000 2.513 212 S HA 0.393 4.863 4.470 0.001 0.000 0.299 212 S C 0.341 174.938 174.600 -0.005 0.000 1.087 212 S CA -0.411 57.768 58.200 -0.035 0.000 1.012 212 S CB 1.699 64.883 63.200 -0.026 0.000 1.044 212 S HN 0.841 nan 8.310 nan 0.000 0.485 213 E N 2.139 122.345 120.200 0.010 0.000 2.106 213 E HA 0.066 4.416 4.350 0.001 0.000 0.192 213 E C -1.186 175.460 176.600 0.078 0.000 0.984 213 E CA 1.455 57.877 56.400 0.037 0.000 0.806 213 E CB -1.448 28.270 29.700 0.030 0.000 0.750 213 E HN 0.567 nan 8.360 nan 0.000 0.458 214 P HA -0.153 nan 4.420 nan 0.000 0.215 214 P C 1.012 178.425 177.300 0.189 0.000 1.153 214 P CA 1.806 64.983 63.100 0.128 0.000 0.853 214 P CB -0.042 31.713 31.700 0.091 0.000 0.788 215 E N -0.365 119.899 120.200 0.108 0.000 2.072 215 E HA -0.214 4.136 4.350 0.001 0.000 0.191 215 E C 2.330 178.888 176.600 -0.070 0.000 0.985 215 E CA 0.768 57.214 56.400 0.078 0.000 0.801 215 E CB -0.235 29.491 29.700 0.043 0.000 0.750 215 E HN -0.081 nan 8.360 nan 0.000 0.452 216 R N -0.239 120.200 120.500 -0.103 0.000 2.081 216 R HA -0.205 4.136 4.340 0.001 0.000 0.235 216 R C 2.359 178.551 176.300 -0.180 0.000 1.131 216 R CA 1.673 57.619 56.100 -0.256 0.000 0.960 216 R CB -0.519 29.738 30.300 -0.072 0.000 0.856 216 R HN 0.374 nan 8.270 nan 0.000 0.436 217 Y N 0.419 120.661 120.300 -0.096 0.000 2.181 217 Y HA -0.260 4.290 4.550 0.001 0.000 0.288 217 Y C 2.292 178.156 175.900 -0.059 0.000 1.146 217 Y CA 1.693 59.776 58.100 -0.028 0.000 1.164 217 Y CB -0.627 37.856 38.460 0.037 0.000 0.982 217 Y HN 0.082 nan 8.280 nan 0.000 0.515 218 C N 0.418 119.608 119.300 -0.184 0.000 2.476 218 C HA -0.092 4.368 4.460 0.001 0.000 0.278 218 C C 2.779 177.377 174.990 -0.653 0.000 1.274 218 C CA 1.099 59.889 59.018 -0.382 0.000 1.713 218 C CB -1.358 26.308 27.740 -0.124 0.000 2.039 218 C HN 0.646 nan 8.230 nan 0.000 0.484 219 L N 1.062 121.938 121.223 -0.577 0.000 2.131 219 L HA -0.135 4.205 4.340 0.001 0.000 0.210 219 L C 2.843 179.471 176.870 -0.404 0.000 1.092 219 L CA 1.439 55.917 54.840 -0.603 0.000 0.759 219 L CB -0.700 40.883 42.059 -0.793 0.000 0.903 219 L HN 0.348 nan 8.230 nan 0.000 0.435 220 A N -0.059 122.553 122.820 -0.347 0.000 1.883 220 A HA -0.197 4.123 4.320 0.001 0.000 0.217 220 A C 2.369 179.853 177.584 -0.166 0.000 1.186 220 A CA 1.365 53.372 52.037 -0.049 0.000 0.624 220 A CB -0.382 18.634 19.000 0.025 0.000 0.822 220 A HN 0.234 nan 8.150 nan 0.000 0.444 221 R N -0.366 119.931 120.500 -0.339 0.000 2.081 221 R HA -0.038 4.302 4.340 0.001 0.000 0.235 221 R C 2.033 178.111 176.300 -0.371 0.000 1.131 221 R CA 1.252 57.162 56.100 -0.317 0.000 0.960 221 R CB -1.151 28.939 30.300 -0.350 0.000 0.856 221 R HN 0.600 nan 8.270 nan 0.000 0.436 222 L N 0.131 121.006 121.223 -0.581 0.000 2.201 222 L HA -0.094 4.246 4.340 0.001 0.000 0.212 222 L C 2.273 178.966 176.870 -0.296 0.000 1.105 222 L CA 0.699 55.186 54.840 -0.588 0.000 0.775 222 L CB -0.334 41.252 42.059 -0.788 0.000 0.913 222 L HN 0.053 nan 8.230 nan 0.000 0.440 223 M N -0.698 118.786 119.600 -0.194 0.000 2.358 223 M HA -0.084 4.397 4.480 0.001 0.000 0.264 223 M C 1.820 178.073 176.300 -0.078 0.000 1.064 223 M CA 1.153 56.396 55.300 -0.094 0.000 1.093 223 M CB -1.095 31.488 32.600 -0.028 0.000 1.401 223 M HN 0.247 nan 8.290 nan 0.000 0.440 224 A N -0.934 121.833 122.820 -0.090 0.000 2.535 224 A HA 0.219 4.539 4.320 0.001 0.000 0.273 224 A C 0.084 177.637 177.584 -0.051 0.000 1.267 224 A CA -0.355 51.650 52.037 -0.054 0.000 0.940 224 A CB -0.214 18.766 19.000 -0.033 0.000 1.101 224 A HN 0.343 nan 8.150 nan 0.000 0.521 225 D N -2.060 118.289 120.400 -0.085 0.000 2.340 225 D HA 0.620 5.261 4.640 0.001 0.000 0.243 225 D C 1.387 177.654 176.300 -0.055 0.000 0.988 225 D CA 0.191 54.154 54.000 -0.061 0.000 0.959 225 D CB 1.552 42.284 40.800 -0.113 0.000 1.226 225 D HN 0.005 nan 8.370 nan 0.000 0.509 226 A N 1.371 124.176 122.820 -0.024 0.000 2.009 226 A HA -0.175 4.145 4.320 0.001 0.000 0.222 226 A C 1.951 179.501 177.584 -0.057 0.000 1.175 226 A CA 1.396 53.416 52.037 -0.028 0.000 0.651 226 A CB -0.869 18.127 19.000 -0.006 0.000 0.815 226 A HN 0.641 nan 8.150 nan 0.000 0.459 227 L N -1.128 120.040 121.223 -0.092 0.000 2.599 227 L HA 0.011 4.351 4.340 0.001 0.000 0.230 227 L C 2.317 179.120 176.870 -0.112 0.000 1.141 227 L CA 0.379 55.145 54.840 -0.124 0.000 0.877 227 L CB -0.372 41.572 42.059 -0.192 0.000 1.009 227 L HN 0.488 nan 8.230 nan 0.000 0.447 228 R N 1.011 121.452 120.500 -0.097 0.000 2.133 228 R HA -0.222 4.119 4.340 0.001 0.000 0.245 228 R C 2.071 178.368 176.300 -0.005 0.000 1.137 228 R CA 2.008 58.067 56.100 -0.069 0.000 0.947 228 R CB -0.534 29.737 30.300 -0.048 0.000 0.865 228 R HN 0.396 nan 8.270 nan 0.000 0.437 229 G N -0.942 107.863 108.800 0.008 0.000 2.598 229 G HA2 -0.169 3.792 3.960 0.001 0.000 0.215 229 G HA3 -0.169 3.792 3.960 0.001 0.000 0.215 229 G C 1.051 176.005 174.900 0.090 0.000 1.131 229 G CA 0.695 45.828 45.100 0.054 0.000 0.785 229 G HN 0.454 nan 8.290 nan 0.000 0.539 230 C N 0.322 119.652 119.300 0.051 0.000 2.906 230 C HA 0.503 4.963 4.460 0.001 0.000 0.274 230 C C 0.812 175.939 174.990 0.227 0.000 1.257 230 C CA -0.380 58.658 59.018 0.033 0.000 1.695 230 C CB -1.404 26.301 27.740 -0.057 0.000 1.958 230 C HN 0.293 nan 8.230 nan 0.000 0.619 231 V N -3.014 117.081 119.914 0.302 0.000 3.078 231 V HA 0.696 4.816 4.120 0.001 0.000 0.311 231 V C -3.128 173.096 176.094 0.216 0.000 1.138 231 V CA -2.551 59.925 62.300 0.293 0.000 1.007 231 V CB 1.488 33.379 31.823 0.113 0.000 1.045 231 V HN -0.176 nan 8.190 nan 0.000 0.432 232 P HA 0.260 nan 4.420 nan 0.000 0.265 232 P C 0.064 177.356 177.300 -0.012 0.000 1.193 232 P CA 0.534 63.598 63.100 -0.061 0.000 0.765 232 P CB 0.352 32.022 31.700 -0.050 0.000 0.823 233 A N 4.002 126.791 122.820 -0.051 0.000 2.567 233 A HA 0.121 4.442 4.320 0.001 0.000 0.240 233 A C -0.295 177.140 177.584 -0.248 0.000 1.053 233 A CA 0.272 52.212 52.037 -0.162 0.000 0.755 233 A CB -0.910 17.985 19.000 -0.176 0.000 0.978 233 A HN 0.516 nan 8.150 nan 0.000 0.507 234 F N 4.023 123.722 119.950 -0.419 0.000 2.388 234 F HA 0.454 4.981 4.527 0.001 0.000 0.358 234 F C 0.586 176.143 175.800 -0.404 0.000 1.122 234 F CA -0.931 56.875 58.000 -0.323 0.000 1.056 234 F CB 0.915 39.812 39.000 -0.172 0.000 1.155 234 F HN 0.662 nan 8.300 nan 0.000 0.461 235 H N 4.323 123.092 119.070 -0.501 0.000 2.586 235 H HA 0.424 4.981 4.556 0.001 0.000 0.273 235 H C 1.088 176.009 175.328 -0.677 0.000 0.997 235 H CA 0.584 56.345 56.048 -0.479 0.000 1.177 235 H CB 0.285 29.923 29.762 -0.208 0.000 1.471 235 H HN 0.831 nan 8.280 nan 0.000 0.538 236 G N 0.240 108.301 108.800 -1.232 0.000 2.343 236 G HA2 -0.087 3.873 3.960 0.001 0.000 0.562 236 G HA3 -0.087 3.873 3.960 0.001 0.000 0.562 236 G C -1.487 173.325 174.900 -0.146 0.000 1.269 236 G CA -0.533 44.135 45.100 -0.721 0.000 1.011 236 G HN 0.086 nan 8.290 nan 0.000 0.498 237 V N 0.390 120.344 119.914 0.066 0.000 2.459 237 V HA 0.747 4.867 4.120 0.001 0.000 0.295 237 V C 0.778 176.937 176.094 0.108 0.000 1.029 237 V CA -0.078 62.322 62.300 0.166 0.000 0.874 237 V CB 1.118 33.051 31.823 0.182 0.000 0.985 237 V HN 1.739 nan 8.190 nan 0.000 0.438 238 V N 1.471 121.469 119.914 0.140 0.000 2.815 238 V HA 0.761 4.881 4.120 0.001 0.000 0.314 238 V C -0.539 175.652 176.094 0.161 0.000 1.064 238 V CA -0.894 61.476 62.300 0.118 0.000 0.952 238 V CB 1.995 33.874 31.823 0.093 0.000 1.020 238 V HN 0.810 nan 8.190 nan 0.000 0.439 239 E N 2.729 123.001 120.200 0.121 0.000 2.089 239 E HA 0.435 4.786 4.350 0.001 0.000 0.284 239 E C -0.605 176.078 176.600 0.138 0.000 1.023 239 E CA -0.283 56.198 56.400 0.136 0.000 0.819 239 E CB 0.630 30.380 29.700 0.083 0.000 1.076 239 E HN 0.562 nan 8.360 nan 0.000 0.396 240 R N 4.305 124.938 120.500 0.220 0.000 2.272 240 R HA 0.172 4.512 4.340 0.001 0.000 0.323 240 R C -0.942 175.443 176.300 0.141 0.000 1.002 240 R CA -0.498 55.665 56.100 0.105 0.000 0.900 240 R CB 0.484 30.730 30.300 -0.090 0.000 1.151 240 R HN 0.642 nan 8.270 nan 0.000 0.507 241 D N 2.454 122.905 120.400 0.084 0.000 2.890 241 D HA -0.229 4.411 4.640 0.001 0.000 0.226 241 D C 0.939 177.292 176.300 0.089 0.000 1.207 241 D CA 1.625 55.664 54.000 0.064 0.000 0.764 241 D CB -0.817 40.004 40.800 0.035 0.000 0.948 241 D HN 0.928 nan 8.370 nan 0.000 0.404 242 G N -0.048 108.804 108.800 0.087 0.000 2.981 242 G HA2 -0.219 3.742 3.960 0.001 0.000 0.198 242 G HA3 -0.219 3.742 3.960 0.001 0.000 0.198 242 G C 0.014 174.959 174.900 0.076 0.000 1.806 242 G CA 0.208 45.355 45.100 0.078 0.000 1.374 242 G HN 0.535 nan 8.290 nan 0.000 0.555 243 E N 0.379 120.655 120.200 0.126 0.000 2.339 243 E HA 0.742 5.092 4.350 0.001 0.000 0.262 243 E C -0.418 176.174 176.600 -0.012 0.000 0.934 243 E CA -0.089 56.314 56.400 0.004 0.000 0.802 243 E CB 1.875 31.497 29.700 -0.130 0.000 1.275 243 E HN 0.416 nan 8.360 nan 0.000 0.427 244 S N 0.611 116.199 115.700 -0.188 0.000 2.585 244 S HA 0.545 5.016 4.470 0.001 0.000 0.277 244 S C -1.129 173.261 174.600 -0.351 0.000 1.241 244 S CA -0.469 57.668 58.200 -0.106 0.000 1.041 244 S CB 0.351 63.517 63.200 -0.057 0.000 0.987 244 S HN 0.354 nan 8.310 nan 0.000 0.512 245 Y N 0.374 120.702 120.300 0.046 0.000 2.433 245 Y HA 0.361 4.911 4.550 0.001 0.000 0.337 245 Y C -0.361 175.602 175.900 0.105 0.000 1.026 245 Y CA -0.971 57.159 58.100 0.051 0.000 1.037 245 Y CB 1.042 39.526 38.460 0.041 0.000 1.245 245 Y HN 0.470 nan 8.280 nan 0.000 0.443 246 L N 4.398 125.774 121.223 0.254 0.000 2.462 246 L HA 0.156 4.496 4.340 0.001 0.000 0.272 246 L C -0.032 177.029 176.870 0.318 0.000 1.166 246 L CA -0.134 54.910 54.840 0.340 0.000 0.880 246 L CB 0.279 42.478 42.059 0.234 0.000 1.142 246 L HN 0.607 nan 8.230 nan 0.000 0.473 247 Q N 4.660 124.639 119.800 0.298 0.000 2.360 247 Q HA 0.640 4.980 4.340 0.001 0.000 0.254 247 Q C -1.126 175.036 176.000 0.270 0.000 0.975 247 Q CA -0.410 55.527 55.803 0.223 0.000 0.912 247 Q CB 1.295 30.118 28.738 0.142 0.000 1.212 247 Q HN 0.555 nan 8.270 nan 0.000 0.452 248 L N 1.718 123.091 121.223 0.249 0.000 2.333 248 L HA 0.406 4.746 4.340 0.001 0.000 0.269 248 L C 0.101 177.079 176.870 0.181 0.000 1.010 248 L CA -1.247 53.719 54.840 0.209 0.000 0.818 248 L CB 2.119 44.292 42.059 0.191 0.000 1.306 248 L HN 0.701 nan 8.230 nan 0.000 0.430 249 Q N 1.541 121.416 119.800 0.125 0.000 2.286 249 Q HA -0.082 4.259 4.340 0.001 0.000 0.290 249 Q C -0.660 175.336 176.000 -0.008 0.000 1.049 249 Q CA -0.014 55.833 55.803 0.073 0.000 0.923 249 Q CB 0.731 29.470 28.738 0.002 0.000 1.183 249 Q HN 0.423 nan 8.270 nan 0.000 0.383 250 D N 4.780 125.171 120.400 -0.015 0.000 2.393 250 D HA 0.058 4.699 4.640 0.001 0.000 0.232 250 D C 0.840 177.066 176.300 -0.123 0.000 1.192 250 D CA 0.010 53.977 54.000 -0.055 0.000 0.882 250 D CB 0.489 41.276 40.800 -0.021 0.000 1.038 250 D HN 0.689 nan 8.370 nan 0.000 0.499 251 L N 3.345 124.420 121.223 -0.248 0.000 2.265 251 L HA -0.136 4.204 4.340 0.001 0.000 0.215 251 L C 2.010 178.804 176.870 -0.127 0.000 1.117 251 L CA 0.628 55.203 54.840 -0.442 0.000 0.782 251 L CB -0.176 41.441 42.059 -0.736 0.000 0.914 251 L HN 0.478 nan 8.230 nan 0.000 0.441 252 L N -0.824 120.372 121.223 -0.045 0.000 2.554 252 L HA -0.090 4.250 4.340 0.001 0.000 0.226 252 L C 1.864 178.867 176.870 0.221 0.000 1.137 252 L CA 0.237 55.133 54.840 0.093 0.000 0.863 252 L CB -0.543 41.510 42.059 -0.010 0.000 0.985 252 L HN 0.223 nan 8.230 nan 0.000 0.451 253 D N 1.325 121.797 120.400 0.120 0.000 2.104 253 D HA -0.176 4.464 4.640 0.001 0.000 0.194 253 D C 2.198 178.548 176.300 0.083 0.000 0.994 253 D CA 1.638 55.684 54.000 0.078 0.000 0.830 253 D CB 0.010 40.825 40.800 0.026 0.000 0.959 253 D HN 0.198 nan 8.370 nan 0.000 0.452 254 G N -1.678 107.155 108.800 0.056 0.000 2.498 254 G HA2 -0.073 3.887 3.960 0.001 0.000 0.219 254 G HA3 -0.073 3.887 3.960 0.001 0.000 0.219 254 G C 0.246 175.019 174.900 -0.211 0.000 1.119 254 G CA 0.205 45.221 45.100 -0.140 0.000 0.766 254 G HN 0.183 nan 8.290 nan 0.000 0.552 255 F N -0.606 119.359 119.950 0.025 0.000 2.440 255 F HA 0.447 4.974 4.527 0.001 0.000 0.328 255 F C -0.198 175.606 175.800 0.006 0.000 1.070 255 F CA -1.483 56.527 58.000 0.017 0.000 1.011 255 F CB 1.604 40.628 39.000 0.040 0.000 1.226 255 F HN -0.208 nan 8.300 nan 0.000 0.491 256 D N 1.089 121.594 120.400 0.175 0.000 2.485 256 D HA 0.383 5.023 4.640 0.001 0.000 0.229 256 D C 0.282 176.708 176.300 0.209 0.000 1.101 256 D CA 0.052 54.140 54.000 0.146 0.000 0.906 256 D CB 0.253 41.109 40.800 0.094 0.000 1.019 256 D HN 0.806 nan 8.370 nan 0.000 0.516 257 G N 4.452 113.342 108.800 0.151 0.000 2.385 257 G HA2 -0.180 3.781 3.960 0.001 0.000 0.294 257 G HA3 -0.180 3.781 3.960 0.001 0.000 0.294 257 G C -2.369 172.576 174.900 0.076 0.000 1.070 257 G CA -0.468 44.693 45.100 0.103 0.000 1.172 257 G HN 0.450 nan 8.290 nan 0.000 0.516 258 P HA 0.422 nan 4.420 nan 0.000 0.275 258 P C 0.503 177.726 177.300 -0.129 0.000 1.227 258 P CA -0.322 62.728 63.100 -0.084 0.000 0.781 258 P CB 1.058 32.642 31.700 -0.195 0.000 0.906 259 C N 2.456 121.600 119.300 -0.261 0.000 2.463 259 C HA 0.566 5.026 4.460 0.001 0.000 0.380 259 C C 0.484 175.486 174.990 0.020 0.000 1.264 259 C CA -0.317 58.596 59.018 -0.175 0.000 2.161 259 C CB 0.616 28.082 27.740 -0.457 0.000 2.515 259 C HN 0.337 nan 8.230 nan 0.000 0.565 260 V N 3.825 123.867 119.914 0.214 0.000 2.686 260 V HA 0.576 4.696 4.120 0.001 0.000 0.306 260 V C -0.555 175.555 176.094 0.026 0.000 1.065 260 V CA -0.438 61.966 62.300 0.173 0.000 0.894 260 V CB 1.726 33.564 31.823 0.025 0.000 1.004 260 V HN 0.814 nan 8.190 nan 0.000 0.424 261 L N 3.563 124.695 121.223 -0.151 0.000 2.385 261 L HA 0.758 5.098 4.340 0.001 0.000 0.273 261 L C -1.327 175.435 176.870 -0.180 0.000 0.990 261 L CA -0.318 54.204 54.840 -0.531 0.000 0.821 261 L CB 2.041 43.213 42.059 -1.479 0.000 1.279 261 L HN 0.846 nan 8.230 nan 0.000 0.412 262 D N 4.236 124.526 120.400 -0.183 0.000 2.344 262 D HA 0.284 4.925 4.640 0.001 0.000 0.239 262 D C -1.352 174.904 176.300 -0.072 0.000 1.064 262 D CA -0.172 53.794 54.000 -0.057 0.000 0.829 262 D CB 1.667 42.444 40.800 -0.038 0.000 1.129 262 D HN 0.557 nan 8.370 nan 0.000 0.506 263 C N 5.827 125.145 119.300 0.030 0.000 2.316 263 C HA 0.504 4.965 4.460 0.001 0.000 0.324 263 C C -0.194 174.833 174.990 0.062 0.000 1.226 263 C CA -0.914 58.136 59.018 0.054 0.000 1.450 263 C CB -0.447 27.383 27.740 0.150 0.000 2.123 263 C HN 0.717 nan 8.230 nan 0.000 0.454 264 K N 6.269 126.697 120.400 0.047 0.000 2.339 264 K HA 0.372 4.692 4.320 0.001 0.000 0.286 264 K C -0.038 176.582 176.600 0.033 0.000 1.050 264 K CA -0.057 56.248 56.287 0.030 0.000 0.956 264 K CB 0.451 32.960 32.500 0.016 0.000 0.990 264 K HN 0.661 nan 8.250 nan 0.000 0.475 265 M N 2.698 122.285 119.600 -0.021 0.000 2.318 265 M HA 0.420 4.900 4.480 0.001 0.000 0.347 265 M C 0.286 176.536 176.300 -0.083 0.000 1.175 265 M CA -0.198 55.013 55.300 -0.148 0.000 1.075 265 M CB 0.651 32.943 32.600 -0.514 0.000 1.614 265 M HN 0.885 nan 8.290 nan 0.000 0.456 266 G N 1.072 109.821 108.800 -0.084 0.000 2.592 266 G HA2 0.027 3.988 3.960 0.001 0.000 0.685 266 G HA3 0.027 3.988 3.960 0.001 0.000 0.685 266 G C 0.070 174.949 174.900 -0.035 0.000 1.278 266 G CA -0.468 44.625 45.100 -0.011 0.000 0.822 266 G HN 0.873 nan 8.290 nan 0.000 0.652 267 V N -1.165 118.737 119.914 -0.020 0.000 2.809 267 V HA 0.342 4.462 4.120 0.001 0.000 0.256 267 V C 1.103 177.132 176.094 -0.108 0.000 1.080 267 V CA 2.161 64.440 62.300 -0.034 0.000 1.102 267 V CB -0.349 31.496 31.823 0.036 0.000 0.705 267 V HN 0.986 nan 8.190 nan 0.000 0.475 268 R N 0.453 120.822 120.500 -0.218 0.000 2.621 268 R HA 0.526 4.866 4.340 0.001 0.000 0.292 268 R C 0.341 176.402 176.300 -0.399 0.000 0.969 268 R CA 0.384 56.200 56.100 -0.474 0.000 0.887 268 R CB 2.009 31.771 30.300 -0.897 0.000 1.180 268 R HN 0.364 nan 8.270 nan 0.000 0.450 269 T N -0.171 114.150 114.554 -0.389 0.000 3.091 269 T HA 0.236 4.586 4.350 0.001 0.000 0.277 269 T C -0.450 174.208 174.700 -0.070 0.000 0.996 269 T CA -0.291 61.719 62.100 -0.151 0.000 0.897 269 T CB -0.283 68.578 68.868 -0.012 0.000 1.109 269 T HN 0.519 nan 8.240 nan 0.000 0.534 270 Y N -0.367 119.870 120.300 -0.105 0.000 2.581 270 Y HA 0.791 5.341 4.550 0.000 0.000 0.345 270 Y C -0.895 174.940 175.900 -0.107 0.000 1.036 270 Y CA -2.263 55.796 58.100 -0.069 0.000 1.042 270 Y CB 0.927 39.361 38.460 -0.043 0.000 1.289 270 Y HN -0.096 nan 8.280 nan 0.000 0.471 271 L N 2.147 123.414 121.223 0.074 0.000 2.453 271 L HA 0.273 4.613 4.340 0.001 0.000 0.261 271 L C 1.231 178.179 176.870 0.130 0.000 1.179 271 L CA -0.252 54.599 54.840 0.018 0.000 0.813 271 L CB 0.860 42.949 42.059 0.051 0.000 1.110 271 L HN 0.851 nan 8.230 nan 0.000 0.466 272 E N 0.501 120.752 120.200 0.086 0.000 2.204 272 E HA -0.202 4.148 4.350 0.001 0.000 0.195 272 E C 1.543 178.247 176.600 0.175 0.000 0.990 272 E CA 0.944 57.464 56.400 0.200 0.000 0.821 272 E CB 0.124 29.954 29.700 0.218 0.000 0.750 272 E HN 0.612 nan 8.360 nan 0.000 0.477 273 E N 0.750 121.021 120.200 0.118 0.000 2.147 273 E HA -0.236 4.114 4.350 0.001 0.000 0.199 273 E C 1.798 178.453 176.600 0.090 0.000 1.005 273 E CA 1.041 57.493 56.400 0.088 0.000 0.810 273 E CB 0.038 29.776 29.700 0.063 0.000 0.736 273 E HN 0.209 nan 8.360 nan 0.000 0.460 274 E N 0.143 120.412 120.200 0.116 0.000 2.268 274 E HA -0.122 4.229 4.350 0.001 0.000 0.195 274 E C 2.105 178.732 176.600 0.045 0.000 0.995 274 E CA 0.627 57.070 56.400 0.072 0.000 0.836 274 E CB -0.003 29.735 29.700 0.063 0.000 0.763 274 E HN 0.385 nan 8.360 nan 0.000 0.491 275 L N 0.325 121.603 121.223 0.091 0.000 2.127 275 L HA -0.060 4.280 4.340 0.001 0.000 0.203 275 L C 2.362 179.272 176.870 0.067 0.000 1.080 275 L CA 1.099 55.990 54.840 0.085 0.000 0.768 275 L CB -0.799 41.365 42.059 0.176 0.000 0.924 275 L HN 0.018 nan 8.230 nan 0.000 0.444 276 T N 0.144 114.742 114.554 0.074 0.000 2.714 276 T HA -0.217 4.134 4.350 0.001 0.000 0.268 276 T C 0.929 175.648 174.700 0.032 0.000 1.036 276 T CA 1.406 63.536 62.100 0.050 0.000 1.148 276 T CB -0.311 68.587 68.868 0.049 0.000 0.856 276 T HN 0.324 nan 8.240 nan 0.000 0.462 284 L N 4.124 125.324 121.223 -0.037 0.000 2.275 284 L HA 0.528 4.868 4.340 0.001 0.000 0.288 284 L C 0.188 177.029 176.870 -0.048 0.000 1.046 284 L CA -0.926 53.883 54.840 -0.052 0.000 0.805 284 L CB 1.163 43.183 42.059 -0.065 0.000 1.193 284 L HN 0.271 nan 8.230 nan 0.000 0.426 285 R N 3.306 123.774 120.500 -0.054 0.000 2.247 285 R HA 0.230 4.570 4.340 0.001 0.000 0.329 285 R C 0.477 176.751 176.300 -0.043 0.000 1.014 285 R CA -0.368 55.702 56.100 -0.052 0.000 0.907 285 R CB 1.326 31.586 30.300 -0.066 0.000 1.146 285 R HN 0.624 nan 8.270 nan 0.000 0.499 286 K N 0.857 121.243 120.400 -0.025 0.000 2.057 286 K HA -0.157 4.163 4.320 0.001 0.000 0.206 286 K C 1.120 177.737 176.600 0.028 0.000 1.050 286 K CA 1.806 58.102 56.287 0.015 0.000 0.935 286 K CB 0.202 32.709 32.500 0.012 0.000 0.715 286 K HN 0.468 nan 8.250 nan 0.000 0.439 287 D N 0.835 121.223 120.400 -0.020 0.000 2.263 287 D HA -0.188 4.452 4.640 0.001 0.000 0.208 287 D C 1.661 177.892 176.300 -0.114 0.000 0.971 287 D CA 1.251 55.222 54.000 -0.048 0.000 0.867 287 D CB -0.198 40.570 40.800 -0.052 0.000 0.929 287 D HN 0.188 nan 8.370 nan 0.000 0.492 288 M N -1.284 118.216 119.600 -0.167 0.000 2.447 288 M HA -0.002 4.479 4.480 0.001 0.000 0.264 288 M C 1.545 177.769 176.300 -0.128 0.000 1.095 288 M CA 0.283 55.356 55.300 -0.379 0.000 1.125 288 M CB -0.044 32.272 32.600 -0.473 0.000 1.389 288 M HN -0.077 nan 8.290 nan 0.000 0.459 289 Y N 1.483 121.703 120.300 -0.133 0.000 2.145 289 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 289 Y C 2.077 177.952 175.900 -0.043 0.000 1.145 289 Y CA 1.560 59.620 58.100 -0.067 0.000 1.148 289 Y CB -0.274 38.152 38.460 -0.056 0.000 0.981 289 Y HN 0.067 nan 8.280 nan 0.000 0.507 290 K N -0.015 120.366 120.400 -0.032 0.000 2.009 290 K HA -0.250 4.070 4.320 0.001 0.000 0.210 290 K C 2.140 178.709 176.600 -0.051 0.000 1.049 290 K CA 2.092 58.321 56.287 -0.097 0.000 0.929 290 K CB -0.189 32.280 32.500 -0.052 0.000 0.714 290 K HN 0.118 nan 8.250 nan 0.000 0.440 291 K N 0.541 120.936 120.400 -0.009 0.000 2.074 291 K HA -0.159 4.161 4.320 0.001 0.000 0.209 291 K C 2.042 178.783 176.600 0.234 0.000 1.048 291 K CA 1.653 58.007 56.287 0.110 0.000 0.926 291 K CB -0.057 32.515 32.500 0.119 0.000 0.713 291 K HN 0.178 nan 8.250 nan 0.000 0.444 292 M N -0.206 119.543 119.600 0.249 0.000 2.115 292 M HA -0.097 4.383 4.480 0.001 0.000 0.261 292 M C 1.870 178.199 176.300 0.048 0.000 1.079 292 M CA 1.302 56.744 55.300 0.236 0.000 1.143 292 M CB -0.135 32.571 32.600 0.176 0.000 1.332 292 M HN 0.123 nan 8.290 nan 0.000 0.421 293 L N 0.968 122.126 121.223 -0.107 0.000 2.197 293 L HA -0.167 4.174 4.340 0.001 0.000 0.215 293 L C 2.306 179.126 176.870 -0.083 0.000 1.095 293 L CA 2.129 56.858 54.840 -0.185 0.000 0.764 293 L CB -0.636 41.177 42.059 -0.411 0.000 0.897 293 L HN 0.473 nan 8.230 nan 0.000 0.436 294 A N -2.380 120.419 122.820 -0.034 0.000 2.132 294 A HA 0.087 4.407 4.320 0.001 0.000 0.213 294 A C 2.028 179.638 177.584 0.044 0.000 1.154 294 A CA 0.897 52.931 52.037 -0.004 0.000 0.753 294 A CB -0.358 18.637 19.000 -0.009 0.000 0.826 294 A HN 0.233 nan 8.150 nan 0.000 0.469 295 V N -0.116 119.860 119.914 0.104 0.000 2.273 295 V HA -0.009 4.111 4.120 0.001 0.000 0.242 295 V C 0.665 176.853 176.094 0.156 0.000 1.035 295 V CA 1.613 64.000 62.300 0.144 0.000 1.013 295 V CB -0.367 31.597 31.823 0.235 0.000 0.652 295 V HN 0.527 nan 8.190 nan 0.000 0.452 296 D N -0.023 120.489 120.400 0.186 0.000 2.473 296 D HA 0.362 5.002 4.640 0.001 0.000 0.253 296 D C -2.767 173.529 176.300 -0.007 0.000 1.233 296 D CA -2.065 52.015 54.000 0.133 0.000 0.908 296 D CB 2.174 43.151 40.800 0.296 0.000 1.170 296 D HN 0.096 nan 8.370 nan 0.000 0.558 310 V N -0.516 119.312 119.914 -0.144 0.000 3.113 310 V HA 0.975 5.096 4.120 0.001 0.000 0.316 310 V C 0.373 176.442 176.094 -0.042 0.000 1.125 310 V CA -0.131 62.121 62.300 -0.079 0.000 1.026 310 V CB 1.434 33.273 31.823 0.026 0.000 1.080 310 V HN 1.832 nan 8.190 nan 0.000 0.444 311 T N -1.200 113.340 114.554 -0.023 0.000 2.904 311 T HA 0.306 4.656 4.350 0.001 0.000 0.290 311 T C 0.833 175.542 174.700 0.016 0.000 1.018 311 T CA 0.354 62.444 62.100 -0.017 0.000 1.075 311 T CB 1.239 70.091 68.868 -0.026 0.000 0.986 311 T HN 1.042 nan 8.240 nan 0.000 0.523 312 K N 1.724 122.126 120.400 0.003 0.000 2.026 312 K HA -0.036 4.284 4.320 0.001 0.000 0.208 312 K C -0.869 175.719 176.600 -0.019 0.000 1.048 312 K CA 1.230 57.537 56.287 0.033 0.000 0.929 312 K CB -1.173 31.339 32.500 0.020 0.000 0.713 312 K HN 0.454 nan 8.250 nan 0.000 0.439 313 P HA -0.170 nan 4.420 nan 0.000 0.215 313 P C 0.863 177.998 177.300 -0.274 0.000 1.153 313 P CA 1.260 64.082 63.100 -0.464 0.000 0.853 313 P CB -0.027 31.444 31.700 -0.383 0.000 0.788 314 R N -0.540 119.913 120.500 -0.079 0.000 2.073 314 R HA -0.193 4.147 4.340 0.001 0.000 0.234 314 R C 2.329 178.701 176.300 0.120 0.000 1.134 314 R CA 1.729 57.842 56.100 0.021 0.000 0.952 314 R CB -2.031 28.288 30.300 0.031 0.000 0.850 314 R HN 0.164 nan 8.270 nan 0.000 0.433 315 Y N 0.255 120.577 120.300 0.036 0.000 2.181 315 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 315 Y C 1.869 177.866 175.900 0.160 0.000 1.146 315 Y CA 2.184 60.359 58.100 0.124 0.000 1.164 315 Y CB -0.077 38.437 38.460 0.090 0.000 0.982 315 Y HN 0.011 nan 8.280 nan 0.000 0.515 316 M N -0.167 119.478 119.600 0.075 0.000 2.254 316 M HA -0.178 4.303 4.480 0.001 0.000 0.265 316 M C 2.044 178.368 176.300 0.039 0.000 1.066 316 M CA 1.451 56.763 55.300 0.021 0.000 1.123 316 M CB -0.899 31.816 32.600 0.192 0.000 1.388 316 M HN 0.407 nan 8.290 nan 0.000 0.425 317 Q N -0.440 119.392 119.800 0.053 0.000 2.084 317 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 317 Q C 2.017 178.076 176.000 0.099 0.000 0.978 317 Q CA 1.558 57.432 55.803 0.119 0.000 0.844 317 Q CB -0.247 28.562 28.738 0.119 0.000 0.898 317 Q HN 0.689 nan 8.270 nan 0.000 0.426 318 W N 1.542 122.794 121.300 -0.080 0.000 2.379 318 W HA -0.159 4.502 4.660 0.000 0.000 0.307 318 W C 1.472 177.905 176.519 -0.143 0.000 1.200 318 W CA 1.052 58.342 57.345 -0.091 0.000 1.297 318 W CB -0.149 29.265 29.460 -0.077 0.000 1.140 318 W HN 0.059 nan 8.180 nan 0.000 0.507 319 R N 0.590 120.888 120.500 -0.337 0.000 2.105 319 R HA -0.187 4.153 4.340 0.001 0.000 0.239 319 R C 2.049 178.152 176.300 -0.329 0.000 1.135 319 R CA 1.985 57.822 56.100 -0.438 0.000 0.967 319 R CB -0.533 29.524 30.300 -0.406 0.000 0.861 319 R HN 0.397 nan 8.270 nan 0.000 0.442 320 E N -0.933 119.145 120.200 -0.204 0.000 2.106 320 E HA -0.103 4.247 4.350 0.001 0.000 0.192 320 E C 1.956 178.449 176.600 -0.179 0.000 0.984 320 E CA 1.077 57.392 56.400 -0.142 0.000 0.806 320 E CB -0.085 29.590 29.700 -0.042 0.000 0.750 320 E HN 0.446 nan 8.360 nan 0.000 0.458 321 G N 1.296 109.966 108.800 -0.217 0.000 2.453 321 G HA2 -0.131 3.829 3.960 0.001 0.000 0.215 321 G HA3 -0.131 3.829 3.960 0.001 0.000 0.215 321 G C 1.660 176.367 174.900 -0.322 0.000 1.147 321 G CA 0.453 45.424 45.100 -0.215 0.000 0.802 321 G HN 0.307 nan 8.290 nan 0.000 0.535 322 I N 0.238 120.492 120.570 -0.528 0.000 2.876 322 I HA 0.189 4.359 4.170 0.001 0.000 0.264 322 I C 1.679 177.609 176.117 -0.312 0.000 1.204 322 I CA 0.444 61.441 61.300 -0.506 0.000 1.485 322 I CB -0.230 37.291 38.000 -0.798 0.000 1.103 322 I HN 0.148 nan 8.210 nan 0.000 0.446 323 S N 1.335 116.865 115.700 -0.283 0.000 2.623 323 S HA 0.263 4.733 4.470 0.001 0.000 0.278 323 S C 1.191 175.663 174.600 -0.214 0.000 1.148 323 S CA -0.004 58.071 58.200 -0.209 0.000 1.028 323 S CB 0.861 63.949 63.200 -0.186 0.000 1.145 323 S HN 0.397 nan 8.310 nan 0.000 0.523 324 S N -0.328 115.223 115.700 -0.249 0.000 2.593 324 S HA 0.104 4.575 4.470 0.001 0.000 0.217 324 S C 1.518 175.906 174.600 -0.354 0.000 0.966 324 S CA 0.255 58.256 58.200 -0.331 0.000 0.914 324 S CB -0.637 62.255 63.200 -0.515 0.000 0.776 324 S HN 0.520 nan 8.310 nan 0.000 0.523 325 S N 2.337 117.878 115.700 -0.266 0.000 2.348 325 S HA -0.101 4.370 4.470 0.001 0.000 0.221 325 S C 2.038 176.551 174.600 -0.145 0.000 1.033 325 S CA 1.902 59.977 58.200 -0.208 0.000 1.010 325 S CB -0.811 62.303 63.200 -0.144 0.000 0.891 325 S HN 0.695 nan 8.310 nan 0.000 0.442 326 T N 1.754 116.240 114.554 -0.114 0.000 2.737 326 T HA -0.095 4.255 4.350 0.001 0.000 0.265 326 T C 2.302 176.976 174.700 -0.044 0.000 1.038 326 T CA 1.835 63.904 62.100 -0.052 0.000 1.144 326 T CB -0.577 68.269 68.868 -0.037 0.000 0.866 326 T HN 0.742 nan 8.240 nan 0.000 0.434 327 T N -0.030 114.476 114.554 -0.080 0.000 3.009 327 T HA 0.227 4.578 4.350 0.001 0.000 0.258 327 T C 1.831 176.494 174.700 -0.063 0.000 1.063 327 T CA 0.432 62.498 62.100 -0.058 0.000 1.139 327 T CB -0.231 68.599 68.868 -0.064 0.000 0.890 327 T HN 0.275 nan 8.240 nan 0.000 0.471 328 L N 0.098 121.236 121.223 -0.141 0.000 2.609 328 L HA 0.455 4.796 4.340 0.001 0.000 0.230 328 L C 1.899 178.735 176.870 -0.057 0.000 1.087 328 L CA 0.363 55.122 54.840 -0.134 0.000 0.874 328 L CB -0.034 41.827 42.059 -0.329 0.000 1.114 328 L HN 0.564 nan 8.230 nan 0.000 0.488 329 G N 1.457 110.196 108.800 -0.101 0.000 2.137 329 G HA2 -0.300 3.660 3.960 0.001 0.000 0.237 329 G HA3 -0.300 3.660 3.960 0.001 0.000 0.237 329 G C -0.040 174.900 174.900 0.068 0.000 1.002 329 G CA 0.340 45.443 45.100 0.005 0.000 0.702 329 G HN 0.388 nan 8.290 nan 0.000 0.515 330 F N -1.944 117.961 119.950 -0.074 0.000 2.744 330 F HA 0.841 5.368 4.527 0.001 0.000 0.311 330 F C -0.823 174.936 175.800 -0.068 0.000 1.144 330 F CA -1.290 56.657 58.000 -0.088 0.000 0.938 330 F CB 0.782 39.731 39.000 -0.086 0.000 1.292 330 F HN 0.483 nan 8.300 nan 0.000 0.444 331 R N 2.067 122.574 120.500 0.012 0.000 2.626 331 R HA 0.728 5.068 4.340 0.001 0.000 0.274 331 R C -2.016 174.317 176.300 0.054 0.000 1.031 331 R CA -0.949 55.112 56.100 -0.064 0.000 0.898 331 R CB 1.952 32.176 30.300 -0.127 0.000 1.222 331 R HN 0.803 nan 8.270 nan 0.000 0.455 332 I N 3.272 123.827 120.570 -0.025 0.000 2.517 332 I HA 0.002 4.173 4.170 0.001 0.000 0.285 332 I C 0.983 176.995 176.117 -0.175 0.000 1.106 332 I CA 0.058 61.225 61.300 -0.223 0.000 1.402 332 I CB 1.025 38.701 38.000 -0.541 0.000 1.399 332 I HN 0.748 nan 8.210 nan 0.000 0.535 333 E N 4.535 124.655 120.200 -0.134 0.000 2.162 333 E HA 0.223 4.573 4.350 0.001 0.000 0.193 333 E C 0.812 177.463 176.600 0.085 0.000 0.953 333 E CA 0.215 56.615 56.400 -0.001 0.000 0.849 333 E CB 0.644 30.347 29.700 0.005 0.000 0.810 333 E HN 0.827 nan 8.360 nan 0.000 0.470 334 G N 0.350 109.112 108.800 -0.063 0.000 2.576 334 G HA2 0.583 4.543 3.960 0.001 0.000 0.290 334 G HA3 0.583 4.543 3.960 0.001 0.000 0.290 334 G C -1.517 173.310 174.900 -0.122 0.000 1.442 334 G CA -0.732 44.404 45.100 0.059 0.000 0.792 334 G HN -0.023 nan 8.290 nan 0.000 0.491 335 I N -0.009 120.576 120.570 0.024 0.000 2.686 335 I HA 0.440 4.610 4.170 0.001 0.000 0.295 335 I C -0.838 175.310 176.117 0.051 0.000 1.114 335 I CA -0.866 60.406 61.300 -0.046 0.000 1.038 335 I CB 2.836 40.827 38.000 -0.016 0.000 1.238 335 I HN 0.260 nan 8.210 nan 0.000 0.420 336 K N 5.431 125.862 120.400 0.051 0.000 2.463 336 K HA 0.541 4.862 4.320 0.001 0.000 0.255 336 K C -1.149 175.496 176.600 0.074 0.000 0.942 336 K CA -0.900 55.418 56.287 0.051 0.000 0.814 336 K CB 2.717 35.226 32.500 0.014 0.000 1.122 336 K HN 0.408 nan 8.250 nan 0.000 0.425 337 K N 0.669 121.109 120.400 0.067 0.000 2.095 337 K HA 0.359 4.679 4.320 0.001 0.000 0.252 337 K C 0.880 177.493 176.600 0.020 0.000 0.977 337 K CA -0.302 56.023 56.287 0.062 0.000 0.900 337 K CB 1.435 33.977 32.500 0.070 0.000 1.060 337 K HN 0.694 nan 8.250 nan 0.000 0.449 338 A N 1.335 124.154 122.820 -0.001 0.000 2.070 338 A HA -0.152 4.168 4.320 0.001 0.000 0.220 338 A C 1.289 178.873 177.584 -0.001 0.000 1.159 338 A CA 1.922 53.957 52.037 -0.004 0.000 0.656 338 A CB -0.455 18.543 19.000 -0.003 0.000 0.800 338 A HN 0.874 nan 8.150 nan 0.000 0.453 339 D N -1.759 118.644 120.400 0.005 0.000 2.352 339 D HA 0.234 4.875 4.640 0.001 0.000 0.232 339 D C 1.168 177.472 176.300 0.006 0.000 1.055 339 D CA 1.067 55.068 54.000 0.003 0.000 0.891 339 D CB -0.514 40.290 40.800 0.007 0.000 0.897 339 D HN 0.706 nan 8.370 nan 0.000 0.529 340 G N -0.526 108.279 108.800 0.009 0.000 2.234 340 G HA2 -0.274 3.686 3.960 0.001 0.000 0.235 340 G HA3 -0.274 3.686 3.960 0.001 0.000 0.235 340 G C 0.518 175.426 174.900 0.013 0.000 0.997 340 G CA 0.187 45.291 45.100 0.008 0.000 0.623 340 G HN 0.450 nan 8.290 nan 0.000 0.514 341 S N -0.396 115.316 115.700 0.020 0.000 2.569 341 S HA 0.449 4.920 4.470 0.001 0.000 0.274 341 S C 0.267 174.888 174.600 0.034 0.000 1.353 341 S CA 0.721 58.936 58.200 0.025 0.000 1.023 341 S CB 1.573 64.793 63.200 0.034 0.000 0.876 341 S HN 1.497 nan 8.310 nan 0.000 0.540 342 C N 2.160 121.480 119.300 0.033 0.000 2.811 342 C HA 0.745 5.205 4.460 0.001 0.000 0.352 342 C C -0.608 174.404 174.990 0.037 0.000 1.098 342 C CA -0.431 58.609 59.018 0.037 0.000 1.295 342 C CB 0.758 28.511 27.740 0.022 0.000 1.758 342 C HN 0.796 nan 8.230 nan 0.000 0.488 343 S N 2.397 118.139 115.700 0.070 0.000 2.572 343 S HA 0.700 5.170 4.470 0.001 0.000 0.274 343 S C 0.193 174.857 174.600 0.107 0.000 1.150 343 S CA 0.299 58.519 58.200 0.033 0.000 0.944 343 S CB 1.480 64.678 63.200 -0.002 0.000 1.071 343 S HN 1.235 nan 8.310 nan 0.000 0.479 344 T N 0.032 114.575 114.554 -0.018 0.000 3.200 344 T HA 0.250 4.601 4.350 0.001 0.000 0.284 344 T C -0.022 174.589 174.700 -0.148 0.000 1.009 344 T CA -0.262 61.874 62.100 0.062 0.000 0.907 344 T CB -0.066 68.839 68.868 0.061 0.000 1.120 344 T HN 0.474 nan 8.240 nan 0.000 0.534 345 D N 1.048 121.112 120.400 -0.560 0.000 2.688 345 D HA 0.198 4.838 4.640 0.001 0.000 0.228 345 D C -0.519 175.277 176.300 -0.841 0.000 1.116 345 D CA -0.850 52.813 54.000 -0.562 0.000 1.023 345 D CB -0.821 39.697 40.800 -0.470 0.000 1.100 345 D HN 0.388 nan 8.370 nan 0.000 0.487 346 F N 0.303 120.222 119.950 -0.052 0.000 2.825 346 F HA 0.221 4.748 4.527 0.000 0.000 0.322 346 F C 1.716 177.469 175.800 -0.079 0.000 1.127 346 F CA -0.562 57.396 58.000 -0.071 0.000 1.164 346 F CB 0.533 39.479 39.000 -0.091 0.000 1.101 346 F HN -0.029 nan 8.300 nan 0.000 0.529 347 K N 0.082 120.495 120.400 0.022 0.000 2.209 347 K HA -0.058 4.262 4.320 0.001 0.000 0.204 347 K C 1.411 177.965 176.600 -0.077 0.000 1.048 347 K CA 1.538 57.811 56.287 -0.025 0.000 0.940 347 K CB -1.037 31.449 32.500 -0.023 0.000 0.729 347 K HN 0.346 nan 8.250 nan 0.000 0.451 348 T N -2.156 112.364 114.554 -0.057 0.000 3.266 348 T HA 0.164 4.514 4.350 0.001 0.000 0.278 348 T C 0.158 174.829 174.700 -0.049 0.000 1.010 348 T CA -0.552 61.499 62.100 -0.082 0.000 0.909 348 T CB -0.038 68.789 68.868 -0.068 0.000 1.122 348 T HN -0.216 nan 8.240 nan 0.000 0.536 349 T N 2.448 116.995 114.554 -0.012 0.000 2.739 349 T HA 0.388 4.738 4.350 0.001 0.000 0.298 349 T C 0.830 175.494 174.700 -0.059 0.000 0.929 349 T CA -0.412 61.694 62.100 0.010 0.000 1.014 349 T CB 1.358 70.284 68.868 0.097 0.000 0.914 349 T HN 0.421 nan 8.240 nan 0.000 0.509 350 R N 2.499 122.959 120.500 -0.067 0.000 2.306 350 R HA 0.175 4.516 4.340 0.001 0.000 0.183 350 R C 1.190 177.435 176.300 -0.091 0.000 0.937 350 R CA 0.095 56.131 56.100 -0.107 0.000 1.118 350 R CB 0.214 30.453 30.300 -0.103 0.000 1.224 350 R HN 0.596 nan 8.270 nan 0.000 0.597 351 S N 0.155 115.827 115.700 -0.047 0.000 2.585 351 S HA 0.103 4.573 4.470 0.001 0.000 0.273 351 S C 0.904 175.503 174.600 -0.002 0.000 1.339 351 S CA -0.543 57.641 58.200 -0.025 0.000 1.028 351 S CB 1.512 64.706 63.200 -0.009 0.000 0.906 351 S HN 0.373 nan 8.310 nan 0.000 0.528 352 R N 0.797 121.303 120.500 0.011 0.000 2.113 352 R HA -0.189 4.152 4.340 0.001 0.000 0.244 352 R C 2.136 178.473 176.300 0.061 0.000 1.142 352 R CA 2.247 58.376 56.100 0.048 0.000 0.953 352 R CB -0.496 29.828 30.300 0.040 0.000 0.860 352 R HN 0.890 nan 8.270 nan 0.000 0.438 353 E N 0.261 120.486 120.200 0.042 0.000 2.150 353 E HA -0.163 4.188 4.350 0.001 0.000 0.193 353 E C 1.890 178.522 176.600 0.054 0.000 0.985 353 E CA 1.284 57.711 56.400 0.045 0.000 0.814 353 E CB 0.116 29.834 29.700 0.031 0.000 0.752 353 E HN 0.348 nan 8.360 nan 0.000 0.466 354 Q N -0.612 119.215 119.800 0.045 0.000 2.084 354 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 354 Q C 2.199 178.243 176.000 0.074 0.000 0.978 354 Q CA 1.650 57.483 55.803 0.050 0.000 0.844 354 Q CB 0.036 28.792 28.738 0.031 0.000 0.898 354 Q HN 0.219 nan 8.270 nan 0.000 0.426 355 V N 1.219 121.188 119.914 0.093 0.000 2.358 355 V HA -0.250 3.870 4.120 0.001 0.000 0.246 355 V C 2.188 178.420 176.094 0.230 0.000 1.047 355 V CA 1.468 63.867 62.300 0.165 0.000 1.035 355 V CB -0.520 31.462 31.823 0.265 0.000 0.658 355 V HN 0.377 nan 8.190 nan 0.000 0.452 356 L N -0.136 121.191 121.223 0.173 0.000 2.042 356 L HA -0.205 4.135 4.340 0.001 0.000 0.210 356 L C 2.795 179.757 176.870 0.153 0.000 1.076 356 L CA 1.785 56.719 54.840 0.156 0.000 0.749 356 L CB -0.309 41.800 42.059 0.083 0.000 0.893 356 L HN 0.191 nan 8.230 nan 0.000 0.432 357 R N -0.932 119.634 120.500 0.110 0.000 2.096 357 R HA -0.129 4.211 4.340 0.001 0.000 0.235 357 R C 2.116 178.473 176.300 0.094 0.000 1.127 357 R CA 1.497 57.653 56.100 0.094 0.000 0.968 357 R CB -0.454 29.890 30.300 0.074 0.000 0.861 357 R HN 0.327 nan 8.270 nan 0.000 0.440 358 V N 0.399 120.350 119.914 0.061 0.000 2.295 358 V HA -0.238 3.882 4.120 0.001 0.000 0.246 358 V C 1.912 177.953 176.094 -0.087 0.000 1.049 358 V CA 1.773 64.044 62.300 -0.048 0.000 1.024 358 V CB -0.503 31.179 31.823 -0.236 0.000 0.648 358 V HN 0.156 nan 8.190 nan 0.000 0.447 359 F N 0.445 120.368 119.950 -0.046 0.000 2.186 359 F HA -0.124 4.404 4.527 0.000 0.000 0.299 359 F C 2.487 178.339 175.800 0.086 0.000 1.090 359 F CA 1.828 59.824 58.000 -0.007 0.000 1.307 359 F CB -0.370 38.572 39.000 -0.097 0.000 1.019 359 F HN 0.194 nan 8.300 nan 0.000 0.489 360 E N 0.476 120.816 120.200 0.233 0.000 2.070 360 E HA -0.325 4.025 4.350 0.001 0.000 0.197 360 E C 2.091 178.773 176.600 0.137 0.000 1.004 360 E CA 1.739 58.230 56.400 0.150 0.000 0.805 360 E CB -0.109 29.654 29.700 0.105 0.000 0.744 360 E HN 0.384 nan 8.360 nan 0.000 0.451 361 E N -0.339 119.944 120.200 0.140 0.000 2.106 361 E HA -0.172 4.179 4.350 0.001 0.000 0.192 361 E C 1.691 178.406 176.600 0.191 0.000 0.984 361 E CA 1.055 57.537 56.400 0.137 0.000 0.806 361 E CB -0.417 29.359 29.700 0.127 0.000 0.750 361 E HN 0.366 nan 8.360 nan 0.000 0.458 362 F N 0.598 120.574 119.950 0.044 0.000 2.102 362 F HA -0.155 4.373 4.527 0.000 0.000 0.298 362 F C 2.046 177.966 175.800 0.200 0.000 1.105 362 F CA 1.750 59.804 58.000 0.090 0.000 1.239 362 F CB -0.562 38.422 39.000 -0.027 0.000 0.991 362 F HN 0.069 nan 8.300 nan 0.000 0.474 363 V N -1.335 118.598 119.914 0.032 0.000 3.306 363 V HA 0.009 4.129 4.120 0.001 0.000 0.264 363 V C 0.846 176.895 176.094 -0.075 0.000 1.149 363 V CA 0.871 63.062 62.300 -0.182 0.000 1.143 363 V CB -0.968 30.799 31.823 -0.093 0.000 0.767 363 V HN 0.570 nan 8.190 nan 0.000 0.476 364 Q N 0.611 120.421 119.800 0.016 0.000 2.453 364 Q HA -0.247 4.093 4.340 0.001 0.000 0.294 364 Q C 1.183 177.195 176.000 0.019 0.000 1.295 364 Q CA 0.682 56.504 55.803 0.032 0.000 0.853 364 Q CB -2.222 26.542 28.738 0.044 0.000 1.193 364 Q HN 1.477 nan 8.270 nan 0.000 0.461 365 G N 0.367 109.174 108.800 0.011 0.000 2.155 365 G HA2 -0.322 3.638 3.960 0.001 0.000 0.257 365 G HA3 -0.322 3.638 3.960 0.001 0.000 0.257 365 G C -0.202 174.689 174.900 -0.015 0.000 0.983 365 G CA 0.270 45.371 45.100 0.003 0.000 0.676 365 G HN 0.541 nan 8.290 nan 0.000 0.528 366 D N 0.663 121.044 120.400 -0.033 0.000 2.402 366 D HA 0.301 4.941 4.640 0.001 0.000 0.235 366 D C 1.486 177.732 176.300 -0.090 0.000 1.226 366 D CA -0.167 53.803 54.000 -0.050 0.000 0.918 366 D CB 0.203 40.988 40.800 -0.025 0.000 1.043 366 D HN 0.555 nan 8.370 nan 0.000 0.506 367 E N 2.186 122.332 120.200 -0.090 0.000 2.110 367 E HA -0.218 4.132 4.350 0.001 0.000 0.193 367 E C 1.433 177.969 176.600 -0.107 0.000 0.988 367 E CA 0.862 57.212 56.400 -0.084 0.000 0.804 367 E CB 0.261 29.916 29.700 -0.075 0.000 0.745 367 E HN 0.605 nan 8.360 nan 0.000 0.458 368 E N 0.504 120.611 120.200 -0.155 0.000 2.077 368 E HA -0.170 4.180 4.350 0.001 0.000 0.193 368 E C 2.050 178.564 176.600 -0.144 0.000 0.989 368 E CA 0.949 57.255 56.400 -0.156 0.000 0.800 368 E CB 0.173 29.735 29.700 -0.231 0.000 0.746 368 E HN 0.030 nan 8.360 nan 0.000 0.452 369 V N 1.027 120.838 119.914 -0.172 0.000 2.295 369 V HA -0.233 3.887 4.120 0.001 0.000 0.246 369 V C 2.356 178.257 176.094 -0.322 0.000 1.049 369 V CA 1.525 63.633 62.300 -0.321 0.000 1.024 369 V CB -0.441 31.098 31.823 -0.474 0.000 0.648 369 V HN 0.370 nan 8.190 nan 0.000 0.447 370 L N 0.393 121.529 121.223 -0.143 0.000 2.046 370 L HA -0.135 4.205 4.340 0.001 0.000 0.208 370 L C 2.527 179.408 176.870 0.018 0.000 1.077 370 L CA 2.083 56.931 54.840 0.013 0.000 0.747 370 L CB -0.900 41.165 42.059 0.009 0.000 0.896 370 L HN 0.237 nan 8.230 nan 0.000 0.432 371 R N -0.680 119.798 120.500 -0.037 0.000 2.081 371 R HA -0.154 4.187 4.340 0.001 0.000 0.235 371 R C 2.419 178.708 176.300 -0.019 0.000 1.131 371 R CA 1.592 57.675 56.100 -0.028 0.000 0.960 371 R CB -0.152 30.119 30.300 -0.048 0.000 0.856 371 R HN 0.350 nan 8.270 nan 0.000 0.436 372 R N -0.930 119.537 120.500 -0.055 0.000 2.075 372 R HA -0.135 4.206 4.340 0.001 0.000 0.232 372 R C 2.216 178.533 176.300 0.028 0.000 1.126 372 R CA 1.495 57.562 56.100 -0.054 0.000 0.963 372 R CB -0.407 29.829 30.300 -0.108 0.000 0.858 372 R HN 0.260 nan 8.270 nan 0.000 0.435 373 Y N 1.133 121.450 120.300 0.028 0.000 2.128 373 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 373 Y C 2.213 178.118 175.900 0.007 0.000 1.154 373 Y CA 0.953 59.092 58.100 0.065 0.000 1.149 373 Y CB -0.686 37.889 38.460 0.192 0.000 0.976 373 Y HN 0.000 nan 8.280 nan 0.000 0.505 374 L N -0.285 121.032 121.223 0.157 0.000 2.083 374 L HA -0.248 4.092 4.340 0.001 0.000 0.209 374 L C 2.049 178.925 176.870 0.011 0.000 1.083 374 L CA 1.180 56.050 54.840 0.051 0.000 0.752 374 L CB -0.453 41.615 42.059 0.017 0.000 0.899 374 L HN 0.213 nan 8.230 nan 0.000 0.433 375 N N -0.273 118.430 118.700 0.006 0.000 2.188 375 N HA -0.183 4.558 4.740 0.001 0.000 0.184 375 N C 1.922 177.409 175.510 -0.038 0.000 1.018 375 N CA 0.852 53.889 53.050 -0.021 0.000 0.858 375 N CB -0.237 38.234 38.487 -0.027 0.000 0.989 375 N HN 0.158 nan 8.380 nan 0.000 0.426 376 R N 1.338 121.816 120.500 -0.037 0.000 2.075 376 R HA 0.121 4.461 4.340 0.001 0.000 0.232 376 R C 2.068 178.301 176.300 -0.112 0.000 1.126 376 R CA 0.920 56.965 56.100 -0.093 0.000 0.963 376 R CB -0.748 29.480 30.300 -0.119 0.000 0.858 376 R HN 0.188 nan 8.270 nan 0.000 0.435 377 L N 0.384 121.555 121.223 -0.086 0.000 2.083 377 L HA -0.178 4.162 4.340 0.001 0.000 0.209 377 L C 2.457 179.281 176.870 -0.076 0.000 1.083 377 L CA 1.206 55.987 54.840 -0.099 0.000 0.752 377 L CB -0.524 41.490 42.059 -0.074 0.000 0.899 377 L HN 0.290 nan 8.230 nan 0.000 0.433 378 Q N -0.266 119.500 119.800 -0.057 0.000 2.079 378 Q HA -0.237 4.104 4.340 0.001 0.000 0.200 378 Q C 2.155 178.124 176.000 -0.052 0.000 0.974 378 Q CA 1.363 57.139 55.803 -0.046 0.000 0.840 378 Q CB -0.289 28.428 28.738 -0.035 0.000 0.898 378 Q HN 0.517 nan 8.270 nan 0.000 0.430 379 Q N 0.657 120.419 119.800 -0.063 0.000 2.119 379 Q HA -0.103 4.238 4.340 0.001 0.000 0.201 379 Q C 2.090 178.038 176.000 -0.086 0.000 0.972 379 Q CA 0.871 56.632 55.803 -0.069 0.000 0.847 379 Q CB -0.086 28.608 28.738 -0.073 0.000 0.903 379 Q HN 0.401 nan 8.270 nan 0.000 0.433 380 I N 0.380 120.885 120.570 -0.108 0.000 2.252 380 I HA -0.272 3.898 4.170 0.001 0.000 0.245 380 I C 2.819 178.862 176.117 -0.123 0.000 1.102 380 I CA 1.182 62.405 61.300 -0.128 0.000 1.385 380 I CB -0.283 37.630 38.000 -0.146 0.000 1.064 380 I HN 0.186 nan 8.210 nan 0.000 0.414 381 R N 1.036 121.483 120.500 -0.088 0.000 2.073 381 R HA -0.196 4.145 4.340 0.001 0.000 0.234 381 R C 1.852 178.119 176.300 -0.055 0.000 1.134 381 R CA 2.019 58.080 56.100 -0.065 0.000 0.952 381 R CB -0.184 30.099 30.300 -0.028 0.000 0.850 381 R HN 0.270 nan 8.270 nan 0.000 0.433 382 D N -0.306 120.067 120.400 -0.045 0.000 2.149 382 D HA -0.132 4.509 4.640 0.001 0.000 0.198 382 D C 1.752 178.030 176.300 -0.037 0.000 0.990 382 D CA 1.848 55.831 54.000 -0.029 0.000 0.839 382 D CB -0.415 40.370 40.800 -0.026 0.000 0.948 382 D HN 0.317 nan 8.370 nan 0.000 0.460 383 T N 1.135 115.649 114.554 -0.066 0.000 2.777 383 T HA -0.046 4.305 4.350 0.001 0.000 0.266 383 T C 2.278 176.922 174.700 -0.095 0.000 1.040 383 T CA 0.447 62.503 62.100 -0.073 0.000 1.141 383 T CB -0.279 68.532 68.868 -0.095 0.000 0.868 383 T HN 0.115 nan 8.240 nan 0.000 0.444 384 L N 0.723 121.831 121.223 -0.191 0.000 2.042 384 L HA -0.123 4.217 4.340 0.001 0.000 0.210 384 L C 2.704 179.557 176.870 -0.027 0.000 1.076 384 L CA 1.465 56.091 54.840 -0.356 0.000 0.749 384 L CB -0.538 41.076 42.059 -0.742 0.000 0.893 384 L HN 0.319 nan 8.230 nan 0.000 0.432 385 E N -0.608 119.609 120.200 0.027 0.000 2.265 385 E HA -0.177 4.173 4.350 0.001 0.000 0.196 385 E C 1.937 178.608 176.600 0.118 0.000 0.996 385 E CA 1.439 57.912 56.400 0.121 0.000 0.832 385 E CB 0.115 29.863 29.700 0.081 0.000 0.756 385 E HN 0.531 nan 8.360 nan 0.000 0.491 386 V N -2.397 117.563 119.914 0.077 0.000 3.644 386 V HA 0.143 4.263 4.120 0.001 0.000 0.267 386 V C 0.891 177.040 176.094 0.091 0.000 1.277 386 V CA -0.258 62.086 62.300 0.073 0.000 1.096 386 V CB 0.739 32.586 31.823 0.040 0.000 0.828 386 V HN 0.003 nan 8.190 nan 0.000 0.446 387 S N 1.182 116.949 115.700 0.112 0.000 2.515 387 S HA 0.050 4.521 4.470 0.001 0.000 0.285 387 S C 1.110 175.826 174.600 0.193 0.000 1.265 387 S CA 0.296 58.580 58.200 0.140 0.000 1.079 387 S CB 0.436 63.727 63.200 0.152 0.000 0.877 387 S HN 0.658 nan 8.310 nan 0.000 0.493 388 E N 3.525 123.820 120.200 0.158 0.000 2.110 388 E HA -0.140 4.210 4.350 0.001 0.000 0.193 388 E C 1.324 178.053 176.600 0.216 0.000 0.988 388 E CA 1.289 57.780 56.400 0.152 0.000 0.804 388 E CB -0.153 29.618 29.700 0.117 0.000 0.745 388 E HN 0.920 nan 8.360 nan 0.000 0.458 389 F N 0.702 120.715 119.950 0.104 0.000 2.102 389 F HA -0.222 4.305 4.527 0.001 0.000 0.298 389 F C 2.054 178.017 175.800 0.271 0.000 1.105 389 F CA 1.251 59.324 58.000 0.123 0.000 1.239 389 F CB -0.222 38.722 39.000 -0.093 0.000 0.991 389 F HN -0.042 nan 8.300 nan 0.000 0.474 390 F N 2.440 122.522 119.950 0.220 0.000 2.186 390 F HA -0.128 4.400 4.527 0.000 0.000 0.299 390 F C 2.700 178.610 175.800 0.183 0.000 1.090 390 F CA 1.896 59.965 58.000 0.116 0.000 1.307 390 F CB -0.652 38.352 39.000 0.007 0.000 1.019 390 F HN 0.049 nan 8.300 nan 0.000 0.489 391 R N 0.075 120.667 120.500 0.152 0.000 2.148 391 R HA -0.050 4.291 4.340 0.001 0.000 0.227 391 R C 1.531 177.791 176.300 -0.068 0.000 1.103 391 R CA 1.320 57.444 56.100 0.040 0.000 0.983 391 R CB -0.595 29.749 30.300 0.074 0.000 0.874 391 R HN 0.232 nan 8.270 nan 0.000 0.451 392 R N 0.120 120.579 120.500 -0.069 0.000 2.432 392 R HA 0.180 4.520 4.340 0.001 0.000 0.260 392 R C -0.514 175.499 176.300 -0.479 0.000 0.935 392 R CA 0.011 55.982 56.100 -0.216 0.000 1.080 392 R CB 0.493 30.684 30.300 -0.182 0.000 1.155 392 R HN 0.321 nan 8.270 nan 0.000 0.531 393 H N -0.196 118.684 119.070 -0.317 0.000 2.690 393 H HA 0.212 4.768 4.556 0.001 0.000 0.368 393 H C -0.843 174.405 175.328 -0.133 0.000 1.150 393 H CA -0.663 55.207 56.048 -0.297 0.000 1.174 393 H CB 1.872 31.270 29.762 -0.607 0.000 1.684 393 H HN -0.085 nan 8.280 nan 0.000 0.538 394 E N 2.405 122.623 120.200 0.029 0.000 2.130 394 E HA 0.300 4.650 4.350 0.001 0.000 0.284 394 E C -1.045 175.652 176.600 0.161 0.000 1.018 394 E CA -0.549 55.889 56.400 0.064 0.000 0.817 394 E CB 0.623 30.326 29.700 0.006 0.000 1.078 394 E HN 0.326 nan 8.360 nan 0.000 0.396 395 V N 7.355 127.404 119.914 0.225 0.000 2.259 395 V HA 0.287 4.407 4.120 0.001 0.000 0.267 395 V C -0.126 176.126 176.094 0.262 0.000 1.051 395 V CA -0.555 61.924 62.300 0.298 0.000 0.830 395 V CB 0.301 32.335 31.823 0.351 0.000 1.080 395 V HN 0.625 nan 8.190 nan 0.000 0.467 396 I N 2.977 123.649 120.570 0.169 0.000 2.474 396 I HA 0.597 4.768 4.170 0.001 0.000 0.294 396 I C 1.161 177.324 176.117 0.076 0.000 1.005 396 I CA -0.025 61.321 61.300 0.076 0.000 1.113 396 I CB 1.354 39.341 38.000 -0.023 0.000 1.289 396 I HN 0.720 nan 8.210 nan 0.000 0.436 397 G N 4.314 113.142 108.800 0.047 0.000 2.162 397 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 397 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 397 G C 0.318 175.230 174.900 0.019 0.000 0.976 397 G CA 0.519 45.640 45.100 0.035 0.000 0.655 397 G HN 0.851 nan 8.290 nan 0.000 0.533 398 S N -0.827 114.897 115.700 0.040 0.000 2.652 398 S HA 0.832 5.303 4.470 0.001 0.000 0.270 398 S C 0.190 174.792 174.600 0.003 0.000 1.243 398 S CA 0.479 58.655 58.200 -0.041 0.000 0.999 398 S CB 2.219 65.396 63.200 -0.038 0.000 0.973 398 S HN 0.768 nan 8.310 nan 0.000 0.544 399 S N 0.243 115.917 115.700 -0.044 0.000 2.599 399 S HA 0.604 5.074 4.470 0.001 0.000 0.294 399 S C -0.897 173.717 174.600 0.023 0.000 1.094 399 S CA -0.817 57.384 58.200 0.002 0.000 0.931 399 S CB 0.930 64.129 63.200 -0.001 0.000 1.093 399 S HN 0.665 nan 8.310 nan 0.000 0.488 400 L N 2.148 123.391 121.223 0.034 0.000 2.307 400 L HA 0.569 4.910 4.340 0.001 0.000 0.284 400 L C -1.106 175.775 176.870 0.019 0.000 1.023 400 L CA -0.730 54.100 54.840 -0.017 0.000 0.810 400 L CB 1.310 43.304 42.059 -0.109 0.000 1.231 400 L HN 0.407 nan 8.230 nan 0.000 0.423 401 L N 3.898 125.122 121.223 0.001 0.000 2.294 401 L HA 0.497 4.837 4.340 0.001 0.000 0.283 401 L C -0.995 175.931 176.870 0.093 0.000 1.015 401 L CA 0.123 55.024 54.840 0.100 0.000 0.831 401 L CB 0.678 42.810 42.059 0.122 0.000 1.217 401 L HN 0.192 nan 8.230 nan 0.000 0.420 402 F N 4.736 124.718 119.950 0.053 0.000 2.411 402 F HA 0.586 5.113 4.527 0.001 0.000 0.350 402 F C 0.066 176.063 175.800 0.330 0.000 1.114 402 F CA -0.485 57.589 58.000 0.124 0.000 1.135 402 F CB 1.439 40.370 39.000 -0.115 0.000 1.120 402 F HN 0.082 nan 8.300 nan 0.000 0.495 403 V N 4.072 124.334 119.914 0.579 0.000 2.577 403 V HA 0.447 4.568 4.120 0.001 0.000 0.303 403 V C -0.451 175.740 176.094 0.162 0.000 1.042 403 V CA -0.726 61.666 62.300 0.155 0.000 0.872 403 V CB 1.540 33.181 31.823 -0.304 0.000 0.998 403 V HN 0.881 nan 8.190 nan 0.000 0.423 404 H N 2.207 121.288 119.070 0.019 0.000 2.960 404 H HA 0.876 5.432 4.556 0.001 0.000 0.338 404 H C -1.820 173.537 175.328 0.049 0.000 1.261 404 H CA -0.796 55.276 56.048 0.040 0.000 1.136 404 H CB 2.844 32.564 29.762 -0.070 0.000 1.875 404 H HN 0.675 nan 8.280 nan 0.000 0.550 405 D N -1.374 119.168 120.400 0.236 0.000 2.652 405 D HA 0.038 4.678 4.640 0.001 0.000 0.285 405 D C 1.039 177.378 176.300 0.065 0.000 1.173 405 D CA -0.539 53.538 54.000 0.129 0.000 0.981 405 D CB 0.365 41.277 40.800 0.187 0.000 1.440 405 D HN 0.764 nan 8.370 nan 0.000 0.485 406 H N -1.011 118.049 119.070 -0.017 0.000 2.524 406 H HA 0.040 4.596 4.556 0.001 0.000 0.282 406 H C 0.618 175.725 175.328 -0.367 0.000 1.016 406 H CA 0.584 56.563 56.048 -0.115 0.000 1.270 406 H CB -0.644 29.074 29.762 -0.074 0.000 1.394 406 H HN 0.309 nan 8.280 nan 0.000 0.568 407 C N 2.092 120.898 119.300 -0.823 0.000 2.573 407 C HA 0.060 4.521 4.460 0.001 0.000 0.273 407 C C 0.473 175.145 174.990 -0.530 0.000 1.346 407 C CA 0.154 58.760 59.018 -0.687 0.000 1.702 407 C CB -1.758 25.696 27.740 -0.476 0.000 1.751 407 C HN 0.756 nan 8.230 nan 0.000 0.583 408 H N -1.349 117.690 119.070 -0.052 0.000 3.415 408 H HA -0.140 4.416 4.556 0.001 0.000 0.213 408 H C 0.409 175.720 175.328 -0.028 0.000 1.091 408 H CA 0.909 56.934 56.048 -0.038 0.000 1.182 408 H CB -1.700 28.029 29.762 -0.056 0.000 1.160 408 H HN 0.618 nan 8.280 nan 0.000 0.319 409 R N 1.058 121.594 120.500 0.060 0.000 2.537 409 R HA 0.565 4.905 4.340 0.001 0.000 0.280 409 R C 0.470 176.944 176.300 0.291 0.000 1.058 409 R CA 0.796 56.942 56.100 0.078 0.000 1.057 409 R CB 0.872 31.104 30.300 -0.114 0.000 0.973 409 R HN 0.330 nan 8.270 nan 0.000 0.438 410 A N 1.387 124.337 122.820 0.216 0.000 2.455 410 A HA 0.748 5.069 4.320 0.001 0.000 0.300 410 A C -0.684 177.053 177.584 0.256 0.000 1.040 410 A CA -0.485 51.648 52.037 0.160 0.000 0.697 410 A CB 2.227 21.011 19.000 -0.359 0.000 1.265 410 A HN 0.763 nan 8.150 nan 0.000 0.407 411 G N -0.346 108.695 108.800 0.401 0.000 2.660 411 G HA2 0.682 4.643 3.960 0.001 0.000 0.294 411 G HA3 0.682 4.643 3.960 0.001 0.000 0.294 411 G C -1.631 173.192 174.900 -0.128 0.000 1.369 411 G CA -0.590 44.492 45.100 -0.030 0.000 0.912 411 G HN 1.333 nan 8.290 nan 0.000 0.479 412 V N 0.394 119.879 119.914 -0.714 0.000 2.808 412 V HA 0.691 4.812 4.120 0.001 0.000 0.308 412 V C -1.099 174.604 176.094 -0.652 0.000 1.099 412 V CA -0.785 61.196 62.300 -0.532 0.000 0.920 412 V CB 1.991 33.420 31.823 -0.655 0.000 1.014 412 V HN 0.787 nan 8.190 nan 0.000 0.425 413 W N 2.881 124.108 121.300 -0.122 0.000 3.033 413 W HA 0.658 5.318 4.660 0.001 0.000 0.336 413 W C -1.323 175.165 176.519 -0.053 0.000 1.173 413 W CA -0.908 56.406 57.345 -0.052 0.000 1.185 413 W CB 2.222 31.687 29.460 0.008 0.000 1.425 413 W HN 0.364 nan 8.180 nan 0.000 0.536 414 L N 3.163 124.532 121.223 0.243 0.000 2.331 414 L HA 0.375 4.715 4.340 0.001 0.000 0.278 414 L C 0.368 177.343 176.870 0.175 0.000 1.106 414 L CA 0.016 54.978 54.840 0.203 0.000 0.824 414 L CB 0.286 42.531 42.059 0.309 0.000 1.142 414 L HN 0.218 nan 8.230 nan 0.000 0.443 415 I N -1.516 118.997 120.570 -0.094 0.000 3.174 415 I HA 0.708 4.878 4.170 0.001 0.000 0.313 415 I C -0.973 174.746 176.117 -0.664 0.000 1.155 415 I CA -1.094 60.056 61.300 -0.249 0.000 0.977 415 I CB 2.125 40.103 38.000 -0.036 0.000 1.248 415 I HN 0.463 nan 8.210 nan 0.000 0.453 416 D N 1.944 122.012 120.400 -0.552 0.000 4.161 416 D HA -0.191 4.449 4.640 0.001 0.000 0.246 416 D C -1.098 174.864 176.300 -0.564 0.000 1.064 416 D CA 0.652 54.438 54.000 -0.356 0.000 1.187 416 D CB -0.750 39.960 40.800 -0.150 0.000 0.871 416 D HN 0.574 nan 8.370 nan 0.000 0.413 417 F N 0.623 120.604 119.950 0.051 0.000 2.750 417 F HA 0.407 4.935 4.527 0.001 0.000 0.297 417 F C 2.182 178.026 175.800 0.073 0.000 1.138 417 F CA 0.015 58.058 58.000 0.072 0.000 1.346 417 F CB 0.701 39.725 39.000 0.040 0.000 0.965 417 F HN 0.341 nan 8.300 nan 0.000 0.514 418 G N -0.053 108.818 108.800 0.120 0.000 2.534 418 G HA2 -0.120 3.840 3.960 0.001 0.000 0.217 418 G HA3 -0.120 3.840 3.960 0.001 0.000 0.217 418 G C 1.479 176.439 174.900 0.099 0.000 1.128 418 G CA 0.379 45.534 45.100 0.091 0.000 0.784 418 G HN 0.154 nan 8.290 nan 0.000 0.542 419 K N 0.631 121.101 120.400 0.116 0.000 2.564 419 K HA 0.137 4.458 4.320 0.001 0.000 0.205 419 K C -0.372 176.319 176.600 0.152 0.000 1.053 419 K CA -0.031 56.320 56.287 0.107 0.000 1.072 419 K CB 1.087 33.632 32.500 0.074 0.000 0.822 419 K HN 0.025 nan 8.250 nan 0.000 0.497 420 T N 2.287 116.984 114.554 0.239 0.000 2.767 420 T HA 0.270 4.620 4.350 0.001 0.000 0.288 420 T C 0.114 174.992 174.700 0.298 0.000 0.963 420 T CA -0.171 62.114 62.100 0.309 0.000 1.019 420 T CB 1.410 70.571 68.868 0.488 0.000 0.923 420 T HN 0.264 nan 8.240 nan 0.000 0.468 421 T N 1.597 116.291 114.554 0.233 0.000 2.916 421 T HA 0.669 5.020 4.350 0.001 0.000 0.305 421 T C -3.213 171.515 174.700 0.048 0.000 1.119 421 T CA -2.344 59.842 62.100 0.144 0.000 1.008 421 T CB 2.023 70.909 68.868 0.030 0.000 1.129 421 T HN 0.174 nan 8.240 nan 0.000 0.480 422 P HA 0.336 nan 4.420 nan 0.000 0.275 422 P C -0.275 176.850 177.300 -0.291 0.000 1.228 422 P CA -0.661 62.169 63.100 -0.450 0.000 0.786 422 P CB 0.681 32.191 31.700 -0.317 0.000 0.927 423 L N 3.287 124.313 121.223 -0.329 0.000 2.421 423 L HA 0.371 4.711 4.340 0.001 0.000 0.263 423 L C -1.622 175.152 176.870 -0.160 0.000 1.122 423 L CA -1.918 52.803 54.840 -0.198 0.000 0.804 423 L CB 0.305 42.252 42.059 -0.186 0.000 1.150 423 L HN 0.258 nan 8.230 nan 0.000 0.457 424 P HA -0.007 nan 4.420 nan 0.000 0.271 424 P C -0.810 176.446 177.300 -0.073 0.000 1.233 424 P CA -0.449 62.603 63.100 -0.080 0.000 0.789 424 P CB 0.309 31.974 31.700 -0.058 0.000 0.951 425 D N 0.952 121.320 120.400 -0.054 0.000 3.659 425 D HA -0.019 4.621 4.640 0.001 0.000 0.218 425 D C 1.555 177.830 176.300 -0.042 0.000 1.220 425 D CA 2.246 56.221 54.000 -0.041 0.000 0.803 425 D CB -0.812 39.972 40.800 -0.027 0.000 1.180 425 D HN 0.707 nan 8.370 nan 0.000 0.610 426 G N 3.010 111.782 108.800 -0.045 0.000 2.225 426 G HA2 -0.331 3.629 3.960 0.001 0.000 0.267 426 G HA3 -0.331 3.629 3.960 0.001 0.000 0.267 426 G C 0.287 175.158 174.900 -0.049 0.000 1.024 426 G CA 0.232 45.308 45.100 -0.040 0.000 0.784 426 G HN 0.590 nan 8.290 nan 0.000 0.507 427 Q N -0.593 119.166 119.800 -0.068 0.000 2.222 427 Q HA 0.723 5.063 4.340 0.001 0.000 0.252 427 Q C 0.770 176.710 176.000 -0.100 0.000 0.926 427 Q CA -0.410 55.348 55.803 -0.076 0.000 0.899 427 Q CB 1.748 30.440 28.738 -0.077 0.000 1.250 427 Q HN 0.751 nan 8.270 nan 0.000 0.441 428 I N -1.585 118.925 120.570 -0.100 0.000 3.108 428 I HA 0.613 4.783 4.170 0.001 0.000 0.312 428 I C -1.301 174.710 176.117 -0.175 0.000 1.095 428 I CA -1.316 59.907 61.300 -0.129 0.000 1.000 428 I CB 1.577 39.527 38.000 -0.084 0.000 1.229 428 I HN 0.415 nan 8.210 nan 0.000 0.454 429 L N 1.618 122.668 121.223 -0.288 0.000 2.330 429 L HA 0.451 4.791 4.340 0.001 0.000 0.271 429 L C 0.026 176.670 176.870 -0.376 0.000 1.013 429 L CA -0.587 54.000 54.840 -0.421 0.000 0.816 429 L CB 1.798 43.392 42.059 -0.775 0.000 1.287 429 L HN 0.794 nan 8.230 nan 0.000 0.435 430 D N -1.662 118.595 120.400 -0.237 0.000 2.366 430 D HA -0.081 4.559 4.640 0.001 0.000 0.205 430 D C 0.816 177.161 176.300 0.075 0.000 1.022 430 D CA 0.231 54.200 54.000 -0.053 0.000 0.868 430 D CB 0.099 40.903 40.800 0.005 0.000 0.953 430 D HN 0.609 nan 8.370 nan 0.000 0.514 431 H N -0.739 118.333 119.070 0.003 0.000 3.415 431 H HA -0.141 4.415 4.556 0.001 0.000 0.213 431 H C 0.859 176.276 175.328 0.149 0.000 1.091 431 H CA 1.332 57.419 56.048 0.065 0.000 1.182 431 H CB -1.125 28.672 29.762 0.058 0.000 1.160 431 H HN 0.376 nan 8.280 nan 0.000 0.319 432 R N 0.603 121.220 120.500 0.195 0.000 2.342 432 R HA 0.104 4.444 4.340 0.001 0.000 0.204 432 R C 1.184 177.551 176.300 0.111 0.000 0.882 432 R CA 0.226 56.420 56.100 0.158 0.000 1.041 432 R CB 0.802 31.184 30.300 0.136 0.000 1.188 432 R HN 0.271 nan 8.270 nan 0.000 0.598 433 R N 2.242 122.790 120.500 0.081 0.000 2.615 433 R HA 0.281 4.621 4.340 0.001 0.000 0.270 433 R C -2.538 173.809 176.300 0.079 0.000 1.081 433 R CA -1.659 54.478 56.100 0.060 0.000 1.154 433 R CB -0.500 29.818 30.300 0.031 0.000 1.063 433 R HN -0.270 nan 8.270 nan 0.000 0.519 434 P HA -0.110 nan 4.420 nan 0.000 0.266 434 P C -1.259 176.110 177.300 0.115 0.000 1.195 434 P CA -0.131 63.022 63.100 0.088 0.000 0.768 434 P CB 0.284 32.008 31.700 0.040 0.000 0.838 435 W N 4.099 125.399 121.300 0.001 0.000 2.304 435 W HA 0.189 4.850 4.660 0.000 0.000 0.313 435 W C -0.551 175.969 176.519 0.002 0.000 1.323 435 W CA 0.156 57.497 57.345 -0.007 0.000 1.223 435 W CB 0.401 29.851 29.460 -0.017 0.000 1.237 435 W HN 0.283 nan 8.180 nan 0.000 0.535 436 E N 5.069 124.765 120.200 -0.840 0.000 2.246 436 E HA 0.041 4.391 4.350 0.001 0.000 0.266 436 E C -1.039 174.975 176.600 -0.976 0.000 0.880 436 E CA -1.021 54.825 56.400 -0.923 0.000 0.762 436 E CB 1.728 31.186 29.700 -0.404 0.000 1.180 436 E HN 0.603 nan 8.360 nan 0.000 0.416 437 E N 0.765 120.345 120.200 -1.033 0.000 2.652 437 E HA 0.041 4.391 4.350 0.001 0.000 0.255 437 E C 0.799 177.335 176.600 -0.106 0.000 0.952 437 E CA 1.390 57.596 56.400 -0.323 0.000 0.947 437 E CB 0.060 29.694 29.700 -0.111 0.000 0.912 437 E HN 0.803 nan 8.360 nan 0.000 0.489 438 G N 4.298 113.135 108.800 0.062 0.000 2.376 438 G HA2 -0.317 3.644 3.960 0.001 0.000 0.208 438 G HA3 -0.317 3.644 3.960 0.001 0.000 0.208 438 G C 0.799 175.720 174.900 0.035 0.000 1.032 438 G CA 0.336 45.455 45.100 0.033 0.000 0.641 438 G HN 0.678 nan 8.290 nan 0.000 0.503 439 N N 1.114 119.825 118.700 0.018 0.000 2.422 439 N HA 0.104 4.844 4.740 0.001 0.000 0.181 439 N C 1.244 176.804 175.510 0.084 0.000 1.080 439 N CA 0.994 54.058 53.050 0.022 0.000 0.893 439 N CB -0.382 38.089 38.487 -0.025 0.000 0.973 439 N HN 0.697 nan 8.380 nan 0.000 0.456 440 R N -0.938 119.689 120.500 0.212 0.000 3.946 440 R HA -0.135 4.205 4.340 0.001 0.000 0.329 440 R C -0.866 175.506 176.300 0.119 0.000 1.209 440 R CA 0.963 57.166 56.100 0.171 0.000 0.909 440 R CB -1.567 28.760 30.300 0.046 0.000 1.355 440 R HN 0.390 nan 8.270 nan 0.000 0.539 441 E N 1.103 121.434 120.200 0.218 0.000 2.373 441 E HA -0.018 4.332 4.350 0.001 0.000 0.267 441 E C 0.783 177.461 176.600 0.129 0.000 1.032 441 E CA 0.544 57.011 56.400 0.113 0.000 0.889 441 E CB 0.675 30.447 29.700 0.121 0.000 0.984 441 E HN 0.242 nan 8.360 nan 0.000 0.425 442 D N 0.175 120.634 120.400 0.100 0.000 2.469 442 D HA 0.117 4.757 4.640 0.001 0.000 0.213 442 D C 1.141 177.537 176.300 0.161 0.000 1.135 442 D CA 0.282 54.342 54.000 0.100 0.000 0.834 442 D CB 0.238 41.136 40.800 0.163 0.000 1.009 442 D HN 0.599 nan 8.370 nan 0.000 0.507 443 G N 0.449 109.370 108.800 0.201 0.000 2.200 443 G HA2 -0.487 3.474 3.960 0.001 0.000 0.267 443 G HA3 -0.487 3.474 3.960 0.001 0.000 0.267 443 G C 0.715 175.760 174.900 0.240 0.000 0.993 443 G CA 0.847 46.064 45.100 0.195 0.000 0.701 443 G HN 0.381 nan 8.290 nan 0.000 0.524 444 Y N 0.288 120.728 120.300 0.234 0.000 2.069 444 Y HA -0.148 4.403 4.550 0.001 0.000 0.278 444 Y C 2.701 178.736 175.900 0.225 0.000 1.175 444 Y CA 2.481 60.729 58.100 0.246 0.000 1.134 444 Y CB -0.366 38.292 38.460 0.330 0.000 0.965 444 Y HN 0.314 nan 8.280 nan 0.000 0.498 445 L N -0.905 120.648 121.223 0.550 0.000 2.156 445 L HA -0.167 4.173 4.340 0.001 0.000 0.208 445 L C 2.383 179.382 176.870 0.216 0.000 1.095 445 L CA 0.850 55.919 54.840 0.381 0.000 0.770 445 L CB -0.585 41.699 42.059 0.376 0.000 0.914 445 L HN 0.343 nan 8.230 nan 0.000 0.439 446 L N 0.193 121.535 121.223 0.197 0.000 2.042 446 L HA -0.120 4.220 4.340 0.001 0.000 0.210 446 L C 2.279 179.229 176.870 0.132 0.000 1.076 446 L CA 2.235 57.159 54.840 0.141 0.000 0.749 446 L CB -0.980 41.156 42.059 0.129 0.000 0.893 446 L HN 0.119 nan 8.230 nan 0.000 0.432 447 G N -0.474 108.402 108.800 0.127 0.000 2.404 447 G HA2 -0.267 3.693 3.960 0.001 0.000 0.215 447 G HA3 -0.267 3.693 3.960 0.001 0.000 0.215 447 G C 1.541 176.476 174.900 0.058 0.000 1.174 447 G CA 0.867 46.077 45.100 0.184 0.000 0.780 447 G HN 0.403 nan 8.290 nan 0.000 0.537 448 L N 1.139 122.345 121.223 -0.028 0.000 2.046 448 L HA -0.020 4.321 4.340 0.001 0.000 0.208 448 L C 2.136 178.985 176.870 -0.036 0.000 1.077 448 L CA 2.063 56.867 54.840 -0.061 0.000 0.747 448 L CB -0.644 41.428 42.059 0.023 0.000 0.896 448 L HN 0.105 nan 8.230 nan 0.000 0.432 449 D N -0.305 120.112 120.400 0.029 0.000 2.116 449 D HA -0.197 4.444 4.640 0.001 0.000 0.193 449 D C 1.901 178.208 176.300 0.011 0.000 0.998 449 D CA 1.363 55.380 54.000 0.027 0.000 0.836 449 D CB -0.294 40.541 40.800 0.058 0.000 0.951 449 D HN 0.403 nan 8.370 nan 0.000 0.449 450 N N 0.236 118.967 118.700 0.052 0.000 2.216 450 N HA -0.092 4.649 4.740 0.001 0.000 0.183 450 N C 1.876 177.380 175.510 -0.010 0.000 1.017 450 N CA 0.190 53.296 53.050 0.093 0.000 0.861 450 N CB -0.324 38.317 38.487 0.256 0.000 0.986 450 N HN 0.128 nan 8.380 nan 0.000 0.428 451 L N 1.467 122.560 121.223 -0.217 0.000 2.046 451 L HA 0.011 4.351 4.340 0.001 0.000 0.208 451 L C 2.024 178.703 176.870 -0.318 0.000 1.077 451 L CA 1.149 55.691 54.840 -0.497 0.000 0.747 451 L CB -0.550 41.105 42.059 -0.674 0.000 0.896 451 L HN 0.082 nan 8.230 nan 0.000 0.432 452 I N -0.958 119.499 120.570 -0.188 0.000 2.226 452 I HA -0.243 3.927 4.170 0.001 0.000 0.245 452 I C 2.430 178.482 176.117 -0.108 0.000 1.100 452 I CA 1.350 62.572 61.300 -0.130 0.000 1.374 452 I CB -0.962 36.992 38.000 -0.076 0.000 1.057 452 I HN 0.397 nan 8.210 nan 0.000 0.413 453 G N 0.944 109.700 108.800 -0.075 0.000 2.440 453 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 453 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 453 G C 1.684 176.548 174.900 -0.060 0.000 1.154 453 G CA 0.741 45.814 45.100 -0.045 0.000 0.767 453 G HN 0.316 nan 8.290 nan 0.000 0.552 454 I N -0.202 120.314 120.570 -0.091 0.000 2.163 454 I HA -0.080 4.091 4.170 0.001 0.000 0.240 454 I C 2.553 178.578 176.117 -0.153 0.000 1.081 454 I CA 0.399 61.640 61.300 -0.098 0.000 1.353 454 I CB -0.185 37.763 38.000 -0.088 0.000 1.054 454 I HN 0.059 nan 8.210 nan 0.000 0.407 455 L N 0.763 121.831 121.223 -0.257 0.000 2.079 455 L HA -0.206 4.135 4.340 0.001 0.000 0.210 455 L C 2.604 179.409 176.870 -0.109 0.000 1.081 455 L CA 2.117 56.816 54.840 -0.235 0.000 0.752 455 L CB -1.139 40.745 42.059 -0.291 0.000 0.896 455 L HN 0.225 nan 8.230 nan 0.000 0.433 456 A N -1.865 120.903 122.820 -0.086 0.000 1.930 456 A HA -0.148 4.173 4.320 0.001 0.000 0.217 456 A C 2.495 180.057 177.584 -0.036 0.000 1.175 456 A CA 1.757 53.764 52.037 -0.049 0.000 0.627 456 A CB -0.647 18.329 19.000 -0.041 0.000 0.815 456 A HN 0.402 nan 8.150 nan 0.000 0.443 457 S N -0.361 115.318 115.700 -0.036 0.000 2.356 457 S HA -0.152 4.319 4.470 0.001 0.000 0.223 457 S C 1.880 176.471 174.600 -0.016 0.000 1.032 457 S CA 1.467 59.655 58.200 -0.020 0.000 1.005 457 S CB -0.464 62.728 63.200 -0.013 0.000 0.867 457 S HN 0.505 nan 8.310 nan 0.000 0.449 458 L N 2.171 123.379 121.223 -0.024 0.000 2.012 458 L HA -0.070 4.271 4.340 0.001 0.000 0.210 458 L C 2.344 179.209 176.870 -0.007 0.000 1.073 458 L CA 2.038 56.873 54.840 -0.009 0.000 0.748 458 L CB -1.094 40.958 42.059 -0.011 0.000 0.891 458 L HN 0.256 nan 8.230 nan 0.000 0.431 459 A N -1.097 121.712 122.820 -0.018 0.000 1.978 459 A HA -0.169 4.151 4.320 0.001 0.000 0.220 459 A C 2.042 179.618 177.584 -0.013 0.000 1.170 459 A CA 1.736 53.764 52.037 -0.015 0.000 0.636 459 A CB -0.498 18.490 19.000 -0.020 0.000 0.810 459 A HN 0.553 nan 8.150 nan 0.000 0.448 460 E N -0.377 119.816 120.200 -0.011 0.000 2.442 460 E HA 0.064 4.414 4.350 0.001 0.000 0.195 460 E C 0.901 177.499 176.600 -0.005 0.000 1.030 460 E CA 0.120 56.515 56.400 -0.009 0.000 0.869 460 E CB -0.109 29.586 29.700 -0.009 0.000 0.857 460 E HN 0.485 nan 8.360 nan 0.000 0.505 461 R N 0.000 120.499 120.500 -0.001 0.000 2.786 461 R HA 0.000 4.340 4.340 0.001 0.000 0.208 461 R CA 0.000 56.102 56.100 0.003 0.000 0.921 461 R CB 0.000 30.305 30.300 0.009 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535