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 2gcl_1_B DATA FIRST_RESID 238 DATA SEQUENCE AGDAIVSFQD VFFTTPRGRY DIDIYKNSIR LRGKTYEYKL QHRQIQRIVS DATA SEQUENCE LPKADDIHHX XVXAIEPPLR QGQTTYPFLV LQFQKDEETE VQLNLEDEDY DATA SEQUENCE EENYKDKLKK QYDAKTHIVL SHVLKGLTDR RVIVPGEYKS KYDQCAVSCS DATA SEQUENCE FKANEGYLYP LDNAFFFLTK PTLYIPFSDV SXVNISRAXX XXXXXRTFDL DATA SEQUENCE EVVLRSNRGS TTFANISKEE QQLLEQFLKS KNLRVKNE 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 238 A HA 0.000 nan 4.320 nan 0.000 0.244 238 A C 0.000 177.611 177.584 0.044 0.000 1.274 238 A CA 0.000 52.085 52.037 0.080 0.000 0.836 238 A CB 0.000 19.029 19.000 0.049 0.000 0.831 239 G N 1.387 110.212 108.800 0.043 0.000 2.527 239 G HA2 -0.140 3.860 3.960 0.066 0.000 0.219 239 G HA3 -0.140 3.860 3.960 0.066 0.000 0.219 239 G C 0.845 175.765 174.900 0.034 0.000 1.117 239 G CA 1.710 46.825 45.100 0.024 0.000 0.759 239 G HN 0.694 nan 8.290 nan 0.000 0.556 240 D N 0.413 120.866 120.400 0.088 0.000 2.346 240 D HA 0.323 5.003 4.640 0.066 0.000 0.206 240 D C 1.453 177.813 176.300 0.099 0.000 1.001 240 D CA 0.304 54.391 54.000 0.145 0.000 0.871 240 D CB -0.356 40.584 40.800 0.233 0.000 0.943 240 D HN 0.290 nan 8.370 nan 0.000 0.518 241 A N 0.562 123.307 122.820 -0.126 0.000 2.425 241 A HA 0.270 4.630 4.320 0.066 0.000 0.242 241 A C 1.388 178.796 177.584 -0.292 0.000 1.077 241 A CA -0.409 51.271 52.037 -0.595 0.000 0.781 241 A CB 0.062 18.674 19.000 -0.647 0.000 1.020 241 A HN 0.150 nan 8.150 nan 0.000 0.494 242 I N 0.525 120.923 120.570 -0.286 0.000 2.226 242 I HA -0.067 4.143 4.170 0.066 0.000 0.245 242 I C 0.602 176.635 176.117 -0.139 0.000 1.100 242 I CA 1.523 62.730 61.300 -0.156 0.000 1.374 242 I CB -0.106 37.827 38.000 -0.113 0.000 1.057 242 I HN 0.384 nan 8.210 nan 0.000 0.413 243 V N -1.095 118.724 119.914 -0.158 0.000 3.098 243 V HA 0.365 4.524 4.120 0.066 0.000 0.294 243 V C -1.426 174.569 176.094 -0.165 0.000 1.351 243 V CA -0.474 61.726 62.300 -0.167 0.000 0.999 243 V CB 2.426 34.161 31.823 -0.147 0.000 1.104 243 V HN -0.005 nan 8.190 nan 0.000 0.438 244 S N 4.577 120.133 115.700 -0.240 0.000 2.521 244 S HA 0.782 5.292 4.470 0.066 0.000 0.295 244 S C -1.313 173.124 174.600 -0.270 0.000 1.098 244 S CA -0.256 57.870 58.200 -0.123 0.000 0.999 244 S CB 1.326 64.489 63.200 -0.062 0.000 1.034 244 S HN 0.500 nan 8.310 nan 0.000 0.483 245 F N 2.704 122.696 119.950 0.071 0.000 2.361 245 F HA 0.384 4.947 4.527 0.061 0.000 0.364 245 F C 0.786 176.675 175.800 0.147 0.000 1.117 245 F CA -0.669 57.397 58.000 0.110 0.000 1.071 245 F CB 1.119 40.208 39.000 0.148 0.000 1.188 245 F HN 0.360 nan 8.300 nan 0.000 0.464 246 Q N 1.598 121.531 119.800 0.223 0.000 2.235 246 Q HA 0.195 4.575 4.340 0.066 0.000 0.250 246 Q C -0.313 175.816 176.000 0.215 0.000 0.909 246 Q CA -0.610 55.302 55.803 0.181 0.000 0.910 246 Q CB 1.294 30.092 28.738 0.100 0.000 1.223 246 Q HN 0.663 nan 8.270 nan 0.000 0.432 247 D N 0.561 121.081 120.400 0.199 0.000 2.723 247 D HA -0.152 4.527 4.640 0.066 0.000 0.236 247 D C -1.190 175.264 176.300 0.256 0.000 1.138 247 D CA 0.327 54.441 54.000 0.191 0.000 0.676 247 D CB -0.772 40.111 40.800 0.140 0.000 1.069 247 D HN 0.264 nan 8.370 nan 0.000 0.430 248 V N 1.273 121.386 119.914 0.331 0.000 2.614 248 V HA 0.215 4.375 4.120 0.066 0.000 0.291 248 V C 0.768 177.073 176.094 0.352 0.000 1.049 248 V CA -0.380 62.102 62.300 0.303 0.000 1.038 248 V CB 0.868 32.892 31.823 0.335 0.000 0.980 248 V HN 0.243 nan 8.190 nan 0.000 0.481 249 F N 6.180 126.120 119.950 -0.017 0.000 2.375 249 F HA 0.535 5.101 4.527 0.065 0.000 0.362 249 F C -0.359 175.424 175.800 -0.027 0.000 1.129 249 F CA -1.037 56.979 58.000 0.025 0.000 1.154 249 F CB 0.126 39.082 39.000 -0.074 0.000 1.205 249 F HN 0.300 nan 8.300 nan 0.000 0.513 250 F N 3.626 123.292 119.950 -0.473 0.000 2.394 250 F HA 0.240 4.806 4.527 0.065 0.000 0.340 250 F C 1.586 176.906 175.800 -0.800 0.000 1.105 250 F CA -0.424 57.284 58.000 -0.486 0.000 1.124 250 F CB 1.478 40.318 39.000 -0.267 0.000 1.145 250 F HN 0.535 nan 8.300 nan 0.000 0.505 251 T N -2.898 111.384 114.554 -0.453 0.000 3.044 251 T HA 0.067 4.457 4.350 0.066 0.000 0.255 251 T C 0.660 175.261 174.700 -0.165 0.000 1.073 251 T CA 0.690 62.575 62.100 -0.359 0.000 1.125 251 T CB -0.111 68.638 68.868 -0.198 0.000 0.908 251 T HN 0.584 nan 8.240 nan 0.000 0.480 252 T N 1.698 116.182 114.554 -0.117 0.000 2.937 252 T HA 0.522 4.911 4.350 0.066 0.000 0.297 252 T C -3.427 171.137 174.700 -0.227 0.000 0.991 252 T CA -2.068 59.956 62.100 -0.126 0.000 0.990 252 T CB 2.327 71.199 68.868 0.007 0.000 0.991 252 T HN -0.125 nan 8.240 nan 0.000 0.440 253 P HA 0.191 nan 4.420 nan 0.000 0.269 253 P C -0.249 176.944 177.300 -0.179 0.000 1.209 253 P CA -0.469 62.269 63.100 -0.603 0.000 0.776 253 P CB 0.596 31.772 31.700 -0.873 0.000 0.876 254 R N 1.373 121.826 120.500 -0.078 0.000 2.449 254 R HA 0.465 4.845 4.340 0.066 0.000 0.296 254 R C 0.304 176.633 176.300 0.048 0.000 1.047 254 R CA 0.733 56.800 56.100 -0.056 0.000 1.018 254 R CB -0.463 29.837 30.300 -0.000 0.000 0.962 254 R HN 0.861 nan 8.270 nan 0.000 0.428 255 G N 3.148 111.949 108.800 0.003 0.000 2.350 255 G HA2 0.039 4.039 3.960 0.066 0.000 0.305 255 G HA3 0.039 4.039 3.960 0.066 0.000 0.305 255 G C -1.633 173.308 174.900 0.068 0.000 1.479 255 G CA -1.055 44.074 45.100 0.049 0.000 0.949 255 G HN 0.509 nan 8.290 nan 0.000 0.651 256 R N -0.047 120.425 120.500 -0.048 0.000 2.294 256 R HA 0.575 4.955 4.340 0.066 0.000 0.319 256 R C -1.414 174.774 176.300 -0.186 0.000 0.984 256 R CA -0.499 55.649 56.100 0.080 0.000 0.861 256 R CB 1.513 31.891 30.300 0.129 0.000 1.104 256 R HN 0.519 nan 8.270 nan 0.000 0.451 257 Y N 0.381 120.755 120.300 0.124 0.000 2.442 257 Y HA 0.175 4.765 4.550 0.066 0.000 0.344 257 Y C -0.230 175.764 175.900 0.157 0.000 0.976 257 Y CA -1.052 57.067 58.100 0.032 0.000 1.040 257 Y CB 2.046 40.323 38.460 -0.306 0.000 1.228 257 Y HN 0.483 nan 8.280 nan 0.000 0.451 258 D N 3.040 123.589 120.400 0.250 0.000 2.350 258 D HA 0.334 5.014 4.640 0.066 0.000 0.249 258 D C -0.499 175.977 176.300 0.292 0.000 1.119 258 D CA 0.272 54.420 54.000 0.248 0.000 0.886 258 D CB 0.941 41.838 40.800 0.162 0.000 1.195 258 D HN 0.342 nan 8.370 nan 0.000 0.437 259 I N 2.579 123.349 120.570 0.335 0.000 2.371 259 I HA 0.153 4.362 4.170 0.066 0.000 0.282 259 I C -0.424 175.864 176.117 0.285 0.000 1.031 259 I CA -0.749 60.751 61.300 0.333 0.000 1.180 259 I CB 0.915 39.144 38.000 0.381 0.000 1.336 259 I HN 0.003 nan 8.210 nan 0.000 0.467 260 D N 7.894 128.423 120.400 0.215 0.000 2.317 260 D HA 0.442 5.122 4.640 0.066 0.000 0.234 260 D C -0.021 176.309 176.300 0.050 0.000 1.112 260 D CA -0.009 54.047 54.000 0.093 0.000 0.840 260 D CB 1.966 42.845 40.800 0.133 0.000 1.078 260 D HN 0.321 nan 8.370 nan 0.000 0.486 261 I N 2.855 123.386 120.570 -0.066 0.000 2.336 261 I HA 0.264 4.474 4.170 0.066 0.000 0.292 261 I C -0.343 175.647 176.117 -0.211 0.000 0.991 261 I CA -0.699 60.620 61.300 0.031 0.000 1.227 261 I CB 0.617 38.722 38.000 0.175 0.000 1.366 261 I HN 0.206 nan 8.210 nan 0.000 0.466 262 Y N 3.912 124.300 120.300 0.147 0.000 2.675 262 Y HA 0.313 4.904 4.550 0.068 0.000 0.328 262 Y C 1.259 177.245 175.900 0.145 0.000 1.092 262 Y CA -0.831 57.326 58.100 0.095 0.000 1.190 262 Y CB 1.047 39.521 38.460 0.024 0.000 1.350 262 Y HN 0.403 nan 8.280 nan 0.000 0.525 263 K N 0.333 120.922 120.400 0.315 0.000 2.063 263 K HA -0.161 4.199 4.320 0.066 0.000 0.208 263 K C 0.019 176.764 176.600 0.241 0.000 1.048 263 K CA 2.347 58.824 56.287 0.316 0.000 0.928 263 K CB -0.206 32.460 32.500 0.277 0.000 0.713 263 K HN 0.780 nan 8.250 nan 0.000 0.442 264 N N -0.575 118.106 118.700 -0.031 0.000 2.170 264 N HA 0.029 4.809 4.740 0.066 0.000 0.222 264 N C -1.284 173.774 175.510 -0.752 0.000 1.218 264 N CA -0.290 52.606 53.050 -0.256 0.000 0.889 264 N CB 1.413 39.866 38.487 -0.057 0.000 1.083 264 N HN 0.086 nan 8.380 nan 0.000 0.520 265 S N 0.206 115.390 115.700 -0.859 0.000 2.587 265 S HA 0.571 5.081 4.470 0.066 0.000 0.269 265 S C -1.277 173.324 174.600 0.001 0.000 1.154 265 S CA -1.112 56.822 58.200 -0.444 0.000 0.824 265 S CB 1.226 64.326 63.200 -0.168 0.000 1.118 265 S HN 0.178 nan 8.310 nan 0.000 0.462 266 I N -1.139 119.527 120.570 0.159 0.000 2.608 266 I HA 0.788 4.998 4.170 0.066 0.000 0.295 266 I C -0.673 175.586 176.117 0.238 0.000 1.049 266 I CA -1.002 60.469 61.300 0.284 0.000 1.063 266 I CB 2.046 40.207 38.000 0.269 0.000 1.248 266 I HN 0.830 nan 8.210 nan 0.000 0.424 267 R N 5.921 126.600 120.500 0.298 0.000 2.387 267 R HA 0.681 5.060 4.340 0.066 0.000 0.314 267 R C -1.625 174.804 176.300 0.214 0.000 0.958 267 R CA -0.609 55.628 56.100 0.228 0.000 0.846 267 R CB 1.492 31.932 30.300 0.234 0.000 1.147 267 R HN 0.801 nan 8.270 nan 0.000 0.447 268 L N 5.305 126.640 121.223 0.187 0.000 2.272 268 L HA 0.526 4.906 4.340 0.066 0.000 0.289 268 L C 0.032 177.055 176.870 0.255 0.000 1.032 268 L CA -0.557 54.389 54.840 0.177 0.000 0.810 268 L CB 1.503 43.550 42.059 -0.020 0.000 1.205 268 L HN 0.535 nan 8.230 nan 0.000 0.422 269 R N 2.489 123.155 120.500 0.276 0.000 2.371 269 R HA 0.528 4.908 4.340 0.066 0.000 0.312 269 R C 0.110 176.472 176.300 0.102 0.000 0.980 269 R CA -0.401 55.802 56.100 0.171 0.000 0.867 269 R CB 1.865 32.230 30.300 0.108 0.000 1.163 269 R HN 0.778 nan 8.270 nan 0.000 0.492 270 G N 0.672 109.458 108.800 -0.024 0.000 2.753 270 G HA2 0.117 4.116 3.960 0.066 0.000 0.285 270 G HA3 0.117 4.116 3.960 0.066 0.000 0.285 270 G C 0.182 174.924 174.900 -0.263 0.000 1.344 270 G CA -0.517 44.298 45.100 -0.475 0.000 1.050 270 G HN 0.461 nan 8.290 nan 0.000 0.532 271 K N -1.643 118.583 120.400 -0.291 0.000 2.155 271 K HA -0.011 4.349 4.320 0.066 0.000 0.203 271 K C 1.857 178.332 176.600 -0.208 0.000 1.052 271 K CA 1.711 57.885 56.287 -0.189 0.000 0.948 271 K CB 0.040 32.447 32.500 -0.155 0.000 0.728 271 K HN 0.432 nan 8.250 nan 0.000 0.448 272 T N -1.152 113.234 114.554 -0.280 0.000 2.987 272 T HA 0.146 4.536 4.350 0.066 0.000 0.248 272 T C -0.620 173.675 174.700 -0.675 0.000 0.997 272 T CA 0.122 61.931 62.100 -0.485 0.000 1.013 272 T CB 0.209 68.715 68.868 -0.604 0.000 1.077 272 T HN -0.023 nan 8.240 nan 0.000 0.483 273 Y N 1.079 121.316 120.300 -0.104 0.000 2.499 273 Y HA 0.676 5.265 4.550 0.066 0.000 0.347 273 Y C -0.171 175.552 175.900 -0.295 0.000 0.987 273 Y CA -1.717 56.253 58.100 -0.217 0.000 1.044 273 Y CB 1.631 39.996 38.460 -0.158 0.000 1.245 273 Y HN -0.043 nan 8.280 nan 0.000 0.461 274 E N 1.766 121.751 120.200 -0.359 0.000 2.292 274 E HA 0.549 4.938 4.350 0.066 0.000 0.272 274 E C -2.204 174.104 176.600 -0.487 0.000 0.881 274 E CA -0.738 55.495 56.400 -0.279 0.000 0.754 274 E CB 1.456 31.091 29.700 -0.108 0.000 1.201 274 E HN 0.603 nan 8.360 nan 0.000 0.425 275 Y N 1.823 122.166 120.300 0.072 0.000 2.442 275 Y HA 0.368 4.957 4.550 0.065 0.000 0.344 275 Y C -0.252 175.662 175.900 0.023 0.000 0.976 275 Y CA -0.957 57.158 58.100 0.026 0.000 1.040 275 Y CB 1.994 40.435 38.460 -0.030 0.000 1.228 275 Y HN 0.332 nan 8.280 nan 0.000 0.451 276 K N 3.711 124.208 120.400 0.162 0.000 2.185 276 K HA 0.704 5.064 4.320 0.066 0.000 0.269 276 K C -1.619 175.031 176.600 0.083 0.000 0.987 276 K CA -0.454 55.891 56.287 0.097 0.000 0.865 276 K CB 0.783 33.300 32.500 0.029 0.000 1.090 276 K HN 0.705 nan 8.250 nan 0.000 0.450 277 L N 4.033 125.300 121.223 0.073 0.000 2.341 277 L HA 0.316 4.696 4.340 0.066 0.000 0.278 277 L C -0.088 176.803 176.870 0.034 0.000 1.005 277 L CA -1.142 53.728 54.840 0.050 0.000 0.818 277 L CB 1.820 43.913 42.059 0.057 0.000 1.259 277 L HN 0.512 nan 8.230 nan 0.000 0.418 278 Q N 1.501 121.309 119.800 0.014 0.000 2.392 278 Q HA 0.061 4.441 4.340 0.066 0.000 0.262 278 Q C 0.862 176.908 176.000 0.077 0.000 1.003 278 Q CA 0.253 56.053 55.803 -0.005 0.000 0.888 278 Q CB 0.720 29.457 28.738 -0.002 0.000 1.260 278 Q HN 0.586 nan 8.270 nan 0.000 0.435 279 H N 1.536 120.629 119.070 0.039 0.000 2.387 279 H HA -0.177 4.418 4.556 0.065 0.000 0.299 279 H C 1.560 176.894 175.328 0.010 0.000 1.099 279 H CA 1.342 57.409 56.048 0.032 0.000 1.315 279 H CB 0.425 30.212 29.762 0.043 0.000 1.380 279 H HN 0.401 nan 8.280 nan 0.000 0.513 280 R N 1.376 121.953 120.500 0.128 0.000 2.339 280 R HA -0.055 4.325 4.340 0.066 0.000 0.199 280 R C 1.391 177.708 176.300 0.029 0.000 1.018 280 R CA 0.732 56.867 56.100 0.059 0.000 1.036 280 R CB -0.658 29.666 30.300 0.040 0.000 0.899 280 R HN 0.444 nan 8.270 nan 0.000 0.473 281 Q N 0.238 120.059 119.800 0.033 0.000 2.269 281 Q HA 0.217 4.597 4.340 0.066 0.000 0.201 281 Q C 0.008 175.999 176.000 -0.014 0.000 0.946 281 Q CA 0.377 56.182 55.803 0.003 0.000 0.877 281 Q CB 0.178 28.918 28.738 0.004 0.000 0.963 281 Q HN 0.381 nan 8.270 nan 0.000 0.472 282 I N 2.137 122.709 120.570 0.004 0.000 2.406 282 I HA -0.053 4.156 4.170 0.066 0.000 0.293 282 I C 1.051 177.139 176.117 -0.047 0.000 1.101 282 I CA -0.165 61.121 61.300 -0.023 0.000 1.334 282 I CB 0.848 38.845 38.000 -0.006 0.000 1.421 282 I HN 0.149 nan 8.210 nan 0.000 0.513 283 Q N 5.404 125.158 119.800 -0.077 0.000 2.212 283 Q HA 0.164 4.544 4.340 0.066 0.000 0.199 283 Q C 0.487 176.423 176.000 -0.108 0.000 0.950 283 Q CA 0.923 56.675 55.803 -0.086 0.000 0.863 283 Q CB 0.383 29.057 28.738 -0.107 0.000 0.944 283 Q HN 0.594 nan 8.270 nan 0.000 0.465 284 R N -0.630 119.789 120.500 -0.135 0.000 2.604 284 R HA 0.504 4.883 4.340 0.066 0.000 0.261 284 R C -1.479 174.728 176.300 -0.155 0.000 1.080 284 R CA -0.284 55.709 56.100 -0.180 0.000 0.917 284 R CB 1.642 31.748 30.300 -0.322 0.000 1.252 284 R HN -0.054 nan 8.270 nan 0.000 0.456 285 I N 2.975 123.453 120.570 -0.153 0.000 2.466 285 I HA 0.473 4.682 4.170 0.066 0.000 0.289 285 I C -0.565 175.447 176.117 -0.176 0.000 1.026 285 I CA -1.088 60.130 61.300 -0.136 0.000 1.078 285 I CB 2.058 39.996 38.000 -0.103 0.000 1.249 285 I HN 0.284 nan 8.210 nan 0.000 0.429 286 V N 3.843 123.628 119.914 -0.215 0.000 2.769 286 V HA 0.781 4.941 4.120 0.066 0.000 0.312 286 V C -0.819 175.146 176.094 -0.215 0.000 1.061 286 V CA -0.110 62.019 62.300 -0.285 0.000 0.931 286 V CB 2.171 33.661 31.823 -0.555 0.000 1.010 286 V HN 0.764 nan 8.190 nan 0.000 0.433 287 S N 5.226 120.821 115.700 -0.175 0.000 2.733 287 S HA 0.836 5.345 4.470 0.066 0.000 0.294 287 S C -1.562 172.948 174.600 -0.149 0.000 1.149 287 S CA -0.471 57.688 58.200 -0.068 0.000 1.034 287 S CB 0.813 64.076 63.200 0.105 0.000 1.015 287 S HN 0.785 nan 8.310 nan 0.000 0.486 288 L N 5.831 126.805 121.223 -0.415 0.000 2.422 288 L HA 0.653 5.033 4.340 0.066 0.000 0.264 288 L C -2.296 174.001 176.870 -0.955 0.000 0.984 288 L CA -1.763 52.762 54.840 -0.526 0.000 0.819 288 L CB 2.168 43.920 42.059 -0.512 0.000 1.330 288 L HN 0.441 nan 8.230 nan 0.000 0.410 289 P HA 0.029 nan 4.420 nan 0.000 0.267 289 P C -0.784 176.420 177.300 -0.160 0.000 1.205 289 P CA -0.294 62.591 63.100 -0.359 0.000 0.765 289 P CB 0.609 32.270 31.700 -0.064 0.000 0.828 290 K N 2.913 123.243 120.400 -0.117 0.000 2.350 290 K HA 0.276 4.635 4.320 0.066 0.000 0.279 290 K C 0.561 177.114 176.600 -0.080 0.000 1.027 290 K CA -0.480 55.782 56.287 -0.041 0.000 0.969 290 K CB 0.227 32.734 32.500 0.012 0.000 0.954 290 K HN 0.446 nan 8.250 nan 0.000 0.474 291 A N 4.542 127.238 122.820 -0.208 0.000 3.004 291 A HA 0.019 4.379 4.320 0.066 0.000 0.252 291 A C 0.064 177.454 177.584 -0.324 0.000 1.802 291 A CA 0.505 52.290 52.037 -0.421 0.000 1.424 291 A CB -0.609 17.748 19.000 -1.071 0.000 1.005 291 A HN 0.912 nan 8.150 nan 0.000 0.631 292 D N -1.891 118.424 120.400 -0.141 0.000 2.411 292 D HA -0.051 4.629 4.640 0.066 0.000 0.374 292 D C 0.181 176.455 176.300 -0.043 0.000 1.187 292 D CA 0.576 54.538 54.000 -0.062 0.000 0.928 292 D CB -0.684 40.116 40.800 -0.001 0.000 1.402 292 D HN 0.133 nan 8.370 nan 0.000 0.478 293 D N 0.136 120.509 120.400 -0.045 0.000 2.983 293 D HA -0.201 4.479 4.640 0.066 0.000 0.225 293 D C 0.730 176.997 176.300 -0.054 0.000 1.174 293 D CA 1.153 55.132 54.000 -0.035 0.000 0.831 293 D CB -1.260 39.522 40.800 -0.031 0.000 1.104 293 D HN 0.584 nan 8.370 nan 0.000 0.421 294 I N -1.112 119.400 120.570 -0.098 0.000 3.565 294 I HA 0.057 4.267 4.170 0.066 0.000 0.287 294 I C 0.933 176.882 176.117 -0.279 0.000 1.193 294 I CA -0.001 61.153 61.300 -0.242 0.000 1.402 294 I CB 0.164 37.909 38.000 -0.424 0.000 1.284 294 I HN 0.031 nan 8.210 nan 0.000 0.454 295 H N 0.411 119.499 119.070 0.031 0.000 2.533 295 H HA 0.445 5.040 4.556 0.065 0.000 0.343 295 H C -0.829 174.531 175.328 0.054 0.000 1.160 295 H CA -0.302 55.780 56.048 0.058 0.000 1.218 295 H CB 1.769 31.553 29.762 0.035 0.000 1.566 295 H HN 0.061 nan 8.280 nan 0.000 0.522 302 I N 1.940 122.369 120.570 -0.235 0.000 2.406 302 I HA 0.641 4.851 4.170 0.066 0.000 0.290 302 I C -0.142 175.884 176.117 -0.151 0.000 0.999 302 I CA -0.318 60.894 61.300 -0.147 0.000 1.124 302 I CB 1.647 39.578 38.000 -0.114 0.000 1.289 302 I HN 0.749 nan 8.210 nan 0.000 0.441 303 E N 8.152 128.291 120.200 -0.102 0.000 2.274 303 E HA 0.459 4.849 4.350 0.066 0.000 0.269 303 E C -2.738 173.832 176.600 -0.050 0.000 0.891 303 E CA -1.684 54.667 56.400 -0.082 0.000 0.784 303 E CB 3.296 32.949 29.700 -0.078 0.000 1.225 303 E HN 0.233 nan 8.360 nan 0.000 0.412 304 P HA 0.218 nan 4.420 nan 0.000 0.272 304 P C -2.542 174.719 177.300 -0.065 0.000 1.240 304 P CA -1.165 61.906 63.100 -0.050 0.000 0.791 304 P CB -0.231 31.449 31.700 -0.033 0.000 0.978 305 P HA 0.147 nan 4.420 nan 0.000 0.274 305 P C 0.193 177.446 177.300 -0.079 0.000 1.237 305 P CA -0.151 62.896 63.100 -0.088 0.000 0.793 305 P CB 0.644 32.288 31.700 -0.093 0.000 0.977 306 L N 1.918 123.082 121.223 -0.099 0.000 2.485 306 L HA 0.108 4.488 4.340 0.066 0.000 0.275 306 L C 1.374 178.192 176.870 -0.086 0.000 1.207 306 L CA 0.342 55.082 54.840 -0.166 0.000 0.855 306 L CB 0.060 41.895 42.059 -0.374 0.000 1.114 306 L HN 0.354 nan 8.230 nan 0.000 0.485 307 R N 2.755 123.232 120.500 -0.039 0.000 2.387 307 R HA 0.268 4.647 4.340 0.066 0.000 0.314 307 R C -0.786 175.623 176.300 0.182 0.000 0.958 307 R CA -0.486 55.639 56.100 0.042 0.000 0.846 307 R CB 1.664 32.001 30.300 0.061 0.000 1.147 307 R HN 0.536 nan 8.270 nan 0.000 0.447 308 Q N 2.411 122.269 119.800 0.095 0.000 2.907 308 Q HA 0.283 4.662 4.340 0.066 0.000 0.262 308 Q C 0.121 176.089 176.000 -0.054 0.000 0.997 308 Q CA 0.188 55.995 55.803 0.007 0.000 0.797 308 Q CB 0.961 29.717 28.738 0.031 0.000 1.228 308 Q HN 0.975 nan 8.270 nan 0.000 0.466 309 G N 1.951 110.780 108.800 0.049 0.000 2.588 309 G HA2 -0.391 3.609 3.960 0.066 0.000 0.273 309 G HA3 -0.391 3.609 3.960 0.066 0.000 0.273 309 G C 0.268 175.190 174.900 0.037 0.000 1.211 309 G CA 0.310 45.456 45.100 0.077 0.000 0.958 309 G HN 0.505 nan 8.290 nan 0.000 0.543 310 Q N 1.459 121.267 119.800 0.012 0.000 2.222 310 Q HA 0.440 4.819 4.340 0.066 0.000 0.206 310 Q C 0.261 176.226 176.000 -0.060 0.000 0.877 310 Q CA 0.902 56.697 55.803 -0.013 0.000 0.958 310 Q CB 0.234 28.968 28.738 -0.006 0.000 1.075 310 Q HN 0.581 nan 8.270 nan 0.000 0.483 311 T N 0.403 114.900 114.554 -0.094 0.000 2.794 311 T HA 0.452 4.842 4.350 0.066 0.000 0.280 311 T C -0.295 174.201 174.700 -0.341 0.000 0.987 311 T CA -0.606 61.358 62.100 -0.225 0.000 0.993 311 T CB 1.382 70.099 68.868 -0.252 0.000 0.939 311 T HN 0.253 nan 8.240 nan 0.000 0.449 312 T N 0.546 114.856 114.554 -0.408 0.000 2.859 312 T HA 0.634 5.024 4.350 0.066 0.000 0.281 312 T C -1.121 173.246 174.700 -0.555 0.000 1.005 312 T CA -0.748 61.136 62.100 -0.359 0.000 1.025 312 T CB 0.689 69.447 68.868 -0.183 0.000 0.977 312 T HN 0.538 nan 8.240 nan 0.000 0.458 313 Y N 3.028 123.259 120.300 -0.115 0.000 2.526 313 Y HA 0.342 4.932 4.550 0.066 0.000 0.328 313 Y C -1.739 174.086 175.900 -0.126 0.000 0.995 313 Y CA -2.313 55.726 58.100 -0.101 0.000 1.304 313 Y CB 2.242 40.608 38.460 -0.156 0.000 1.096 313 Y HN 0.531 nan 8.280 nan 0.000 0.499 314 P HA -0.067 nan 4.420 nan 0.000 0.229 314 P C -0.386 176.635 177.300 -0.466 0.000 1.160 314 P CA 1.033 63.985 63.100 -0.246 0.000 0.777 314 P CB 0.387 31.909 31.700 -0.296 0.000 0.814 315 F N -0.272 119.715 119.950 0.063 0.000 2.520 315 F HA 0.407 4.974 4.527 0.065 0.000 0.322 315 F C 0.447 176.260 175.800 0.022 0.000 1.103 315 F CA -1.204 56.823 58.000 0.045 0.000 0.926 315 F CB 1.716 40.757 39.000 0.068 0.000 1.154 315 F HN -0.389 nan 8.300 nan 0.000 0.453 316 L N 3.903 125.237 121.223 0.185 0.000 2.282 316 L HA 0.650 5.030 4.340 0.066 0.000 0.288 316 L C -0.861 176.048 176.870 0.066 0.000 1.033 316 L CA -0.962 53.947 54.840 0.115 0.000 0.807 316 L CB 1.490 43.635 42.059 0.143 0.000 1.209 316 L HN 0.304 nan 8.230 nan 0.000 0.423 317 V N 5.223 125.131 119.914 -0.011 0.000 2.325 317 V HA 0.389 4.548 4.120 0.066 0.000 0.280 317 V C 0.070 175.949 176.094 -0.358 0.000 1.016 317 V CA -0.451 61.769 62.300 -0.133 0.000 0.818 317 V CB 1.326 33.099 31.823 -0.082 0.000 1.019 317 V HN 0.534 nan 8.190 nan 0.000 0.434 318 L N 2.552 123.441 121.223 -0.556 0.000 2.334 318 L HA 0.864 5.243 4.340 0.066 0.000 0.270 318 L C -0.438 176.085 176.870 -0.578 0.000 1.018 318 L CA -0.683 53.645 54.840 -0.854 0.000 0.811 318 L CB 1.586 42.869 42.059 -1.293 0.000 1.271 318 L HN 0.590 nan 8.230 nan 0.000 0.443 319 Q N 1.095 120.504 119.800 -0.651 0.000 2.289 319 Q HA 0.575 4.955 4.340 0.066 0.000 0.270 319 Q C -2.179 173.565 176.000 -0.428 0.000 1.038 319 Q CA -0.449 55.141 55.803 -0.357 0.000 0.812 319 Q CB 2.273 30.938 28.738 -0.122 0.000 1.300 319 Q HN 0.639 nan 8.270 nan 0.000 0.427 320 F N 0.996 121.035 119.950 0.149 0.000 2.551 320 F HA 0.334 4.902 4.527 0.069 0.000 0.316 320 F C 0.202 176.173 175.800 0.285 0.000 1.089 320 F CA -0.936 57.183 58.000 0.198 0.000 0.915 320 F CB 1.931 41.038 39.000 0.178 0.000 1.186 320 F HN 0.401 nan 8.300 nan 0.000 0.456 321 Q N 3.897 123.951 119.800 0.423 0.000 2.315 321 Q HA -0.034 4.346 4.340 0.066 0.000 0.289 321 Q C 1.255 177.384 176.000 0.214 0.000 1.044 321 Q CA 0.111 56.049 55.803 0.225 0.000 0.920 321 Q CB 1.089 29.901 28.738 0.123 0.000 1.214 321 Q HN 0.846 nan 8.270 nan 0.000 0.392 322 K N 3.399 123.876 120.400 0.129 0.000 2.283 322 K HA -0.154 4.206 4.320 0.066 0.000 0.202 322 K C -0.078 176.599 176.600 0.128 0.000 1.048 322 K CA 1.470 57.850 56.287 0.156 0.000 0.948 322 K CB 0.361 32.930 32.500 0.115 0.000 0.742 322 K HN 0.451 nan 8.250 nan 0.000 0.458 323 D N 1.795 122.243 120.400 0.079 0.000 2.367 323 D HA -0.050 4.629 4.640 0.066 0.000 0.207 323 D C 0.251 176.577 176.300 0.043 0.000 1.034 323 D CA 0.157 54.185 54.000 0.047 0.000 0.861 323 D CB 0.118 40.932 40.800 0.024 0.000 0.943 323 D HN 0.602 nan 8.370 nan 0.000 0.515 324 E N 1.619 121.867 120.200 0.079 0.000 2.413 324 E HA 0.066 4.455 4.350 0.066 0.000 0.263 324 E C -0.394 176.222 176.600 0.027 0.000 1.015 324 E CA 0.298 56.742 56.400 0.074 0.000 0.916 324 E CB 0.813 30.598 29.700 0.141 0.000 0.947 324 E HN 0.023 nan 8.360 nan 0.000 0.440 325 E N 1.801 122.012 120.200 0.017 0.000 2.299 325 E HA 0.404 4.794 4.350 0.066 0.000 0.265 325 E C -1.132 175.472 176.600 0.006 0.000 0.911 325 E CA -1.120 55.272 56.400 -0.013 0.000 0.789 325 E CB 2.349 32.038 29.700 -0.018 0.000 1.246 325 E HN 0.508 nan 8.360 nan 0.000 0.427 326 T N 1.785 116.337 114.554 -0.004 0.000 2.881 326 T HA 0.231 4.620 4.350 0.066 0.000 0.291 326 T C -1.148 173.554 174.700 0.003 0.000 0.990 326 T CA -0.823 61.282 62.100 0.008 0.000 0.976 326 T CB 0.914 69.804 68.868 0.037 0.000 0.970 326 T HN 0.347 nan 8.240 nan 0.000 0.438 327 E N 1.962 122.157 120.200 -0.008 0.000 2.156 327 E HA 0.707 5.096 4.350 0.066 0.000 0.279 327 E C -0.958 175.626 176.600 -0.027 0.000 0.965 327 E CA -0.930 55.467 56.400 -0.005 0.000 0.789 327 E CB 2.310 32.000 29.700 -0.016 0.000 1.098 327 E HN 0.234 nan 8.360 nan 0.000 0.397 328 V N 2.765 122.676 119.914 -0.004 0.000 2.891 328 V HA 0.145 4.304 4.120 0.066 0.000 0.304 328 V C -1.609 174.486 176.094 0.001 0.000 1.171 328 V CA -0.552 61.721 62.300 -0.046 0.000 0.943 328 V CB 2.295 34.023 31.823 -0.158 0.000 1.037 328 V HN 0.704 nan 8.190 nan 0.000 0.427 329 Q N 4.869 124.642 119.800 -0.044 0.000 2.290 329 Q HA 0.579 4.958 4.340 0.066 0.000 0.259 329 Q C -0.828 175.137 176.000 -0.057 0.000 0.941 329 Q CA -0.615 55.155 55.803 -0.055 0.000 0.912 329 Q CB 2.121 30.811 28.738 -0.079 0.000 1.244 329 Q HN 0.643 nan 8.270 nan 0.000 0.441 330 L N 2.377 123.574 121.223 -0.043 0.000 2.490 330 L HA 0.048 4.427 4.340 0.066 0.000 0.274 330 L C 0.880 177.701 176.870 -0.082 0.000 1.201 330 L CA 0.148 54.960 54.840 -0.047 0.000 0.869 330 L CB 0.045 42.097 42.059 -0.011 0.000 1.123 330 L HN 0.661 nan 8.230 nan 0.000 0.484 331 N N 5.108 123.757 118.700 -0.085 0.000 2.968 331 N HA 0.309 5.088 4.740 0.066 0.000 0.271 331 N C -1.203 174.265 175.510 -0.070 0.000 1.174 331 N CA -0.239 52.767 53.050 -0.073 0.000 1.096 331 N CB 0.230 38.674 38.487 -0.071 0.000 1.403 331 N HN 0.462 nan 8.380 nan 0.000 0.522 332 L N 1.179 122.366 121.223 -0.060 0.000 2.409 332 L HA 0.379 4.759 4.340 0.066 0.000 0.262 332 L C 0.047 176.924 176.870 0.013 0.000 0.992 332 L CA -1.064 53.757 54.840 -0.032 0.000 0.817 332 L CB 2.204 44.233 42.059 -0.051 0.000 1.350 332 L HN 0.244 nan 8.230 nan 0.000 0.411 333 E N 0.937 121.165 120.200 0.048 0.000 2.415 333 E HA -0.035 4.354 4.350 0.066 0.000 0.262 333 E C -0.136 176.524 176.600 0.100 0.000 1.038 333 E CA -0.054 56.383 56.400 0.061 0.000 0.921 333 E CB 0.966 30.707 29.700 0.068 0.000 0.950 333 E HN 0.491 nan 8.360 nan 0.000 0.438 334 D N 1.870 122.317 120.400 0.078 0.000 2.116 334 D HA -0.186 4.494 4.640 0.066 0.000 0.193 334 D C 1.374 177.772 176.300 0.163 0.000 0.998 334 D CA 1.365 55.426 54.000 0.102 0.000 0.836 334 D CB 0.286 41.121 40.800 0.058 0.000 0.951 334 D HN 0.399 nan 8.370 nan 0.000 0.449 335 E N 0.219 120.491 120.200 0.120 0.000 2.230 335 E HA -0.098 4.291 4.350 0.066 0.000 0.192 335 E C 1.614 178.288 176.600 0.125 0.000 0.987 335 E CA 0.288 56.752 56.400 0.108 0.000 0.841 335 E CB -0.101 29.642 29.700 0.071 0.000 0.783 335 E HN 0.259 nan 8.360 nan 0.000 0.481 336 D N 0.381 120.872 120.400 0.152 0.000 2.106 336 D HA -0.219 4.461 4.640 0.066 0.000 0.191 336 D C 1.906 178.392 176.300 0.310 0.000 0.997 336 D CA 1.093 55.219 54.000 0.210 0.000 0.834 336 D CB -0.291 40.633 40.800 0.206 0.000 0.956 336 D HN 0.187 nan 8.370 nan 0.000 0.448 337 Y N 1.311 121.723 120.300 0.187 0.000 2.070 337 Y HA -0.237 4.335 4.550 0.036 0.000 0.280 337 Y C 2.314 178.329 175.900 0.190 0.000 1.148 337 Y CA 2.799 61.026 58.100 0.210 0.000 1.125 337 Y CB -0.686 37.818 38.460 0.073 0.000 0.975 337 Y HN 0.096 nan 8.280 nan 0.000 0.492 338 E N 0.001 120.236 120.200 0.059 0.000 2.077 338 E HA -0.194 4.196 4.350 0.066 0.000 0.193 338 E C 1.826 178.366 176.600 -0.099 0.000 0.989 338 E CA 1.871 58.239 56.400 -0.053 0.000 0.800 338 E CB -0.448 29.314 29.700 0.103 0.000 0.746 338 E HN 0.530 nan 8.360 nan 0.000 0.452 339 E N 0.501 120.678 120.200 -0.038 0.000 2.028 339 E HA -0.078 4.312 4.350 0.066 0.000 0.190 339 E C 1.830 178.357 176.600 -0.122 0.000 0.984 339 E CA 1.193 57.559 56.400 -0.057 0.000 0.800 339 E CB -0.302 29.386 29.700 -0.021 0.000 0.758 339 E HN 0.474 nan 8.360 nan 0.000 0.448 340 N N -0.893 117.723 118.700 -0.140 0.000 2.392 340 N HA -0.007 4.773 4.740 0.066 0.000 0.177 340 N C 0.922 176.073 175.510 -0.598 0.000 1.066 340 N CA 0.488 53.321 53.050 -0.362 0.000 0.895 340 N CB 0.392 38.611 38.487 -0.446 0.000 0.988 340 N HN 0.202 nan 8.380 nan 0.000 0.457 341 Y N 0.136 120.291 120.300 -0.242 0.000 2.441 341 Y HA 0.248 4.816 4.550 0.031 0.000 0.266 341 Y C 2.081 177.730 175.900 -0.418 0.000 1.093 341 Y CA -0.328 57.612 58.100 -0.268 0.000 1.246 341 Y CB 0.371 38.735 38.460 -0.160 0.000 1.262 341 Y HN -0.233 nan 8.280 nan 0.000 0.518 342 K N 1.427 121.498 120.400 -0.548 0.000 2.063 342 K HA -0.208 4.151 4.320 0.066 0.000 0.208 342 K C 1.287 177.831 176.600 -0.095 0.000 1.048 342 K CA 2.127 58.135 56.287 -0.465 0.000 0.928 342 K CB -0.295 31.998 32.500 -0.346 0.000 0.713 342 K HN 0.500 nan 8.250 nan 0.000 0.442 343 D N 0.501 120.848 120.400 -0.088 0.000 2.221 343 D HA -0.200 4.480 4.640 0.066 0.000 0.204 343 D C 1.200 177.503 176.300 0.005 0.000 0.982 343 D CA 1.252 55.233 54.000 -0.030 0.000 0.857 343 D CB 0.039 40.810 40.800 -0.049 0.000 0.934 343 D HN 0.265 nan 8.370 nan 0.000 0.475 344 K N -0.362 120.049 120.400 0.017 0.000 2.306 344 K HA 0.270 4.629 4.320 0.066 0.000 0.200 344 K C 1.094 177.753 176.600 0.099 0.000 1.083 344 K CA 0.093 56.395 56.287 0.025 0.000 0.959 344 K CB 1.056 33.572 32.500 0.027 0.000 0.994 344 K HN 0.181 nan 8.250 nan 0.000 0.492 345 L N 1.453 122.819 121.223 0.239 0.000 2.319 345 L HA 0.375 4.755 4.340 0.066 0.000 0.267 345 L C -0.168 176.981 176.870 0.466 0.000 1.011 345 L CA -0.963 54.137 54.840 0.433 0.000 0.818 345 L CB 1.943 44.273 42.059 0.452 0.000 1.316 345 L HN -0.119 nan 8.230 nan 0.000 0.432 346 K N 0.527 121.109 120.400 0.303 0.000 2.087 346 K HA 0.249 4.609 4.320 0.066 0.000 0.255 346 K C 0.328 176.834 176.600 -0.157 0.000 0.988 346 K CA -0.579 55.626 56.287 -0.136 0.000 0.915 346 K CB 1.895 33.868 32.500 -0.879 0.000 1.043 346 K HN 0.426 nan 8.250 nan 0.000 0.457 347 K N 0.792 120.929 120.400 -0.439 0.000 2.116 347 K HA -0.106 4.254 4.320 0.066 0.000 0.203 347 K C 0.359 176.756 176.600 -0.338 0.000 1.052 347 K CA 1.188 57.120 56.287 -0.591 0.000 0.952 347 K CB 0.405 32.432 32.500 -0.789 0.000 0.729 347 K HN 0.450 nan 8.250 nan 0.000 0.446 348 Q N -0.246 119.326 119.800 -0.380 0.000 2.323 348 Q HA 0.219 4.599 4.340 0.066 0.000 0.271 348 Q C -1.844 173.916 176.000 -0.401 0.000 1.048 348 Q CA -0.729 54.913 55.803 -0.269 0.000 0.792 348 Q CB 1.284 29.905 28.738 -0.195 0.000 1.280 348 Q HN 0.010 nan 8.270 nan 0.000 0.441 349 Y N 1.425 121.675 120.300 -0.084 0.000 2.487 349 Y HA 0.492 5.092 4.550 0.083 0.000 0.337 349 Y C -0.375 175.478 175.900 -0.078 0.000 1.076 349 Y CA -0.567 57.485 58.100 -0.079 0.000 1.115 349 Y CB 1.963 40.392 38.460 -0.051 0.000 1.235 349 Y HN 0.619 nan 8.280 nan 0.000 0.468 350 D N 1.528 121.983 120.400 0.092 0.000 2.491 350 D HA 0.559 5.239 4.640 0.066 0.000 0.232 350 D C -1.407 174.893 176.300 0.001 0.000 1.334 350 D CA 0.070 54.084 54.000 0.024 0.000 0.909 350 D CB 0.209 40.999 40.800 -0.015 0.000 1.513 350 D HN 0.762 nan 8.370 nan 0.000 0.514 351 A N 1.950 124.765 122.820 -0.008 0.000 2.511 351 A HA 0.607 4.967 4.320 0.066 0.000 0.293 351 A C -0.846 176.674 177.584 -0.106 0.000 1.098 351 A CA -0.891 51.112 52.037 -0.057 0.000 0.643 351 A CB 0.834 19.798 19.000 -0.059 0.000 1.302 351 A HN 0.132 nan 8.150 nan 0.000 0.446 352 K N 0.236 120.527 120.400 -0.181 0.000 2.518 352 K HA 0.210 4.569 4.320 0.066 0.000 0.276 352 K C 0.942 177.338 176.600 -0.341 0.000 0.974 352 K CA 0.773 56.905 56.287 -0.258 0.000 0.986 352 K CB 0.332 32.599 32.500 -0.388 0.000 0.901 352 K HN 0.641 nan 8.250 nan 0.000 0.497 353 T N 1.530 115.911 114.554 -0.288 0.000 2.708 353 T HA -0.192 4.198 4.350 0.066 0.000 0.266 353 T C 1.622 175.939 174.700 -0.640 0.000 1.037 353 T CA 2.022 63.923 62.100 -0.330 0.000 1.146 353 T CB -0.450 68.279 68.868 -0.232 0.000 0.865 353 T HN 0.796 nan 8.240 nan 0.000 0.435 354 H N 0.834 119.398 119.070 -0.843 0.000 2.456 354 H HA 0.082 4.679 4.556 0.068 0.000 0.296 354 H C 1.937 177.006 175.328 -0.432 0.000 1.079 354 H CA 1.021 56.584 56.048 -0.808 0.000 1.322 354 H CB -0.479 28.930 29.762 -0.589 0.000 1.388 354 H HN 0.269 nan 8.280 nan 0.000 0.538 355 I N 0.656 120.762 120.570 -0.773 0.000 2.333 355 I HA -0.147 4.063 4.170 0.066 0.000 0.246 355 I C 2.192 178.157 176.117 -0.254 0.000 1.106 355 I CA 0.690 61.720 61.300 -0.449 0.000 1.411 355 I CB -0.552 37.193 38.000 -0.425 0.000 1.082 355 I HN 0.297 nan 8.210 nan 0.000 0.420 356 V N 1.081 120.830 119.914 -0.274 0.000 2.295 356 V HA -0.257 3.903 4.120 0.066 0.000 0.246 356 V C 2.555 178.478 176.094 -0.285 0.000 1.049 356 V CA 1.444 63.585 62.300 -0.266 0.000 1.024 356 V CB -0.688 31.044 31.823 -0.152 0.000 0.648 356 V HN 0.301 nan 8.190 nan 0.000 0.447 357 L N 0.220 121.201 121.223 -0.403 0.000 2.046 357 L HA -0.136 4.243 4.340 0.066 0.000 0.208 357 L C 2.529 179.211 176.870 -0.314 0.000 1.077 357 L CA 2.173 56.639 54.840 -0.624 0.000 0.747 357 L CB -0.866 40.673 42.059 -0.867 0.000 0.896 357 L HN 0.282 nan 8.230 nan 0.000 0.432 358 S N -1.272 114.302 115.700 -0.210 0.000 2.365 358 S HA -0.317 4.193 4.470 0.066 0.000 0.225 358 S C 1.968 176.534 174.600 -0.058 0.000 1.039 358 S CA 1.713 59.851 58.200 -0.104 0.000 1.033 358 S CB -0.645 62.524 63.200 -0.051 0.000 0.887 358 S HN 0.770 nan 8.310 nan 0.000 0.447 359 H N 0.622 119.625 119.070 -0.111 0.000 2.357 359 H HA 0.012 4.596 4.556 0.046 0.000 0.301 359 H C 1.904 177.226 175.328 -0.010 0.000 1.082 359 H CA 1.684 57.718 56.048 -0.024 0.000 1.342 359 H CB -0.262 29.540 29.762 0.067 0.000 1.389 359 H HN 0.145 nan 8.280 nan 0.000 0.511 360 V N 0.545 120.457 119.914 -0.004 0.000 2.295 360 V HA -0.245 3.915 4.120 0.066 0.000 0.246 360 V C 2.596 178.665 176.094 -0.042 0.000 1.049 360 V CA 1.829 64.134 62.300 0.008 0.000 1.024 360 V CB -0.591 31.250 31.823 0.030 0.000 0.648 360 V HN 0.408 nan 8.190 nan 0.000 0.447 361 L N -0.617 120.549 121.223 -0.094 0.000 2.046 361 L HA -0.204 4.176 4.340 0.066 0.000 0.208 361 L C 2.586 179.370 176.870 -0.143 0.000 1.077 361 L CA 1.679 56.443 54.840 -0.127 0.000 0.747 361 L CB -0.557 41.427 42.059 -0.125 0.000 0.896 361 L HN 0.267 nan 8.230 nan 0.000 0.432 362 K N -0.022 120.299 120.400 -0.131 0.000 2.032 362 K HA -0.155 4.205 4.320 0.066 0.000 0.209 362 K C 2.068 178.586 176.600 -0.136 0.000 1.048 362 K CA 1.463 57.669 56.287 -0.134 0.000 0.927 362 K CB -0.429 31.978 32.500 -0.155 0.000 0.712 362 K HN 0.379 nan 8.250 nan 0.000 0.441 363 G N 0.367 109.080 108.800 -0.146 0.000 2.432 363 G HA2 -0.191 3.809 3.960 0.066 0.000 0.219 363 G HA3 -0.191 3.809 3.960 0.066 0.000 0.219 363 G C 1.350 176.237 174.900 -0.022 0.000 1.135 363 G CA 0.623 45.671 45.100 -0.086 0.000 0.767 363 G HN 0.155 nan 8.290 nan 0.000 0.550 364 L N 0.405 121.601 121.223 -0.045 0.000 2.357 364 L HA 0.104 4.484 4.340 0.066 0.000 0.211 364 L C 2.977 179.757 176.870 -0.149 0.000 1.075 364 L CA 1.361 56.182 54.840 -0.032 0.000 0.830 364 L CB -0.039 42.010 42.059 -0.017 0.000 0.996 364 L HN 0.342 nan 8.230 nan 0.000 0.467 365 T N -5.852 108.556 114.554 -0.244 0.000 3.057 365 T HA 0.009 4.398 4.350 0.066 0.000 0.254 365 T C 0.612 175.257 174.700 -0.091 0.000 1.094 365 T CA 0.218 62.196 62.100 -0.203 0.000 1.088 365 T CB 0.060 68.789 68.868 -0.232 0.000 0.934 365 T HN 0.135 nan 8.240 nan 0.000 0.497 366 D N 0.782 121.132 120.400 -0.084 0.000 2.983 366 D HA -0.121 4.558 4.640 0.066 0.000 0.225 366 D C 0.017 176.282 176.300 -0.058 0.000 1.174 366 D CA 0.637 54.600 54.000 -0.061 0.000 0.831 366 D CB -0.768 40.007 40.800 -0.041 0.000 1.104 366 D HN 0.492 nan 8.370 nan 0.000 0.421 367 R N 0.043 120.500 120.500 -0.072 0.000 2.528 367 R HA 0.515 4.894 4.340 0.066 0.000 0.271 367 R C 0.772 177.033 176.300 -0.065 0.000 1.056 367 R CA -0.372 55.689 56.100 -0.066 0.000 1.117 367 R CB 0.938 31.193 30.300 -0.076 0.000 1.085 367 R HN 0.057 nan 8.270 nan 0.000 0.530 368 R N 0.469 120.936 120.500 -0.055 0.000 2.393 368 R HA 0.292 4.672 4.340 0.066 0.000 0.310 368 R C -0.501 175.764 176.300 -0.057 0.000 0.968 368 R CA -0.718 55.353 56.100 -0.049 0.000 0.867 368 R CB 1.641 31.921 30.300 -0.033 0.000 1.124 368 R HN 0.245 nan 8.270 nan 0.000 0.450 369 V N 5.608 125.490 119.914 -0.054 0.000 2.470 369 V HA 0.091 4.250 4.120 0.066 0.000 0.276 369 V C 0.756 176.814 176.094 -0.061 0.000 1.040 369 V CA -0.072 62.191 62.300 -0.062 0.000 1.008 369 V CB 0.376 32.172 31.823 -0.045 0.000 0.990 369 V HN 0.596 nan 8.190 nan 0.000 0.477 370 I N 6.340 126.854 120.570 -0.094 0.000 2.556 370 I HA 0.294 4.503 4.170 0.066 0.000 0.284 370 I C 0.189 176.245 176.117 -0.103 0.000 1.114 370 I CA 0.333 61.575 61.300 -0.096 0.000 1.418 370 I CB 0.787 38.709 38.000 -0.131 0.000 1.394 370 I HN 0.558 nan 8.210 nan 0.000 0.552 371 V N 3.770 123.647 119.914 -0.061 0.000 3.130 371 V HA 0.648 4.808 4.120 0.066 0.000 0.310 371 V C -2.695 173.390 176.094 -0.015 0.000 1.158 371 V CA -2.487 59.790 62.300 -0.038 0.000 1.029 371 V CB 1.210 33.038 31.823 0.008 0.000 1.057 371 V HN 0.469 nan 8.190 nan 0.000 0.436 372 P HA 0.397 nan 4.420 nan 0.000 0.266 372 P C 0.306 177.647 177.300 0.068 0.000 1.195 372 P CA 0.727 63.862 63.100 0.059 0.000 0.768 372 P CB 0.779 32.531 31.700 0.086 0.000 0.838 373 G N 1.441 110.297 108.800 0.094 0.000 3.392 373 G HA2 0.086 4.085 3.960 0.066 0.000 0.188 373 G HA3 0.086 4.085 3.960 0.066 0.000 0.188 373 G C 0.527 175.507 174.900 0.135 0.000 1.485 373 G CA -0.206 44.967 45.100 0.122 0.000 0.943 373 G HN 0.442 nan 8.290 nan 0.000 0.627 374 E N -0.817 119.524 120.200 0.235 0.000 2.299 374 E HA 0.061 4.451 4.350 0.066 0.000 0.193 374 E C -0.036 176.662 176.600 0.164 0.000 0.998 374 E CA -0.264 56.284 56.400 0.247 0.000 0.851 374 E CB 0.050 29.959 29.700 0.348 0.000 0.795 374 E HN 0.338 nan 8.360 nan 0.000 0.492 375 Y N 2.705 122.867 120.300 -0.229 0.000 2.632 375 Y HA -0.039 4.550 4.550 0.065 0.000 0.329 375 Y C -0.445 175.307 175.900 -0.246 0.000 1.174 375 Y CA -0.050 57.665 58.100 -0.643 0.000 1.469 375 Y CB 0.352 38.065 38.460 -1.244 0.000 1.242 375 Y HN -0.321 nan 8.280 nan 0.000 0.540 376 K N 5.560 125.405 120.400 -0.924 0.000 2.471 376 K HA 0.266 4.626 4.320 0.066 0.000 0.252 376 K C -0.358 175.636 176.600 -1.010 0.000 0.938 376 K CA -0.598 55.217 56.287 -0.787 0.000 0.796 376 K CB 1.645 33.948 32.500 -0.329 0.000 1.161 376 K HN 0.783 nan 8.250 nan 0.000 0.425 377 S N 0.970 116.161 115.700 -0.849 0.000 2.626 377 S HA 0.126 4.636 4.470 0.066 0.000 0.257 377 S C 1.391 175.853 174.600 -0.229 0.000 1.288 377 S CA -0.289 57.680 58.200 -0.386 0.000 0.980 377 S CB 1.278 64.450 63.200 -0.047 0.000 0.975 377 S HN 0.668 nan 8.310 nan 0.000 0.577 378 K N -0.110 120.181 120.400 -0.181 0.000 2.044 378 K HA -0.164 4.196 4.320 0.066 0.000 0.210 378 K C 0.784 177.154 176.600 -0.383 0.000 1.049 378 K CA 1.728 57.818 56.287 -0.328 0.000 0.927 378 K CB -0.434 31.775 32.500 -0.484 0.000 0.713 378 K HN 0.779 nan 8.250 nan 0.000 0.443 379 Y N 0.692 120.978 120.300 -0.023 0.000 2.676 379 Y HA 0.077 4.666 4.550 0.066 0.000 0.331 379 Y C -0.118 175.757 175.900 -0.043 0.000 1.128 379 Y CA -0.304 57.782 58.100 -0.022 0.000 1.360 379 Y CB 0.397 38.856 38.460 -0.003 0.000 1.176 379 Y HN 0.203 nan 8.280 nan 0.000 0.518 380 D N 0.292 120.691 120.400 -0.001 0.000 3.017 380 D HA -0.168 4.511 4.640 0.066 0.000 0.220 380 D C -0.384 175.886 176.300 -0.049 0.000 1.141 380 D CA 0.580 54.555 54.000 -0.042 0.000 0.848 380 D CB -0.553 40.248 40.800 0.002 0.000 1.102 380 D HN 0.331 nan 8.370 nan 0.000 0.427 381 Q N -0.703 119.061 119.800 -0.059 0.000 2.240 381 Q HA 0.524 4.904 4.340 0.066 0.000 0.260 381 Q C 1.664 177.629 176.000 -0.058 0.000 1.018 381 Q CA -0.118 55.664 55.803 -0.036 0.000 0.898 381 Q CB 1.331 30.075 28.738 0.009 0.000 1.301 381 Q HN 0.364 nan 8.270 nan 0.000 0.469 382 C N -2.321 116.985 119.300 0.011 0.000 3.038 382 C HA 0.832 5.331 4.460 0.066 0.000 0.279 382 C C 0.611 175.645 174.990 0.075 0.000 1.276 382 C CA -0.133 58.967 59.018 0.137 0.000 1.697 382 C CB -0.463 27.372 27.740 0.159 0.000 2.032 382 C HN 0.633 nan 8.230 nan 0.000 0.636 383 A N 0.733 123.473 122.820 -0.133 0.000 2.515 383 A HA 0.828 5.188 4.320 0.066 0.000 0.296 383 A C -0.784 176.800 177.584 0.000 0.000 1.094 383 A CA -0.025 51.792 52.037 -0.367 0.000 0.718 383 A CB 1.312 19.628 19.000 -1.142 0.000 1.307 383 A HN 1.214 nan 8.150 nan 0.000 0.408 384 V N -0.804 119.121 119.914 0.019 0.000 2.604 384 V HA 0.802 4.962 4.120 0.066 0.000 0.305 384 V C 0.255 176.322 176.094 -0.044 0.000 1.043 384 V CA -0.456 61.890 62.300 0.077 0.000 0.888 384 V CB 1.177 33.035 31.823 0.058 0.000 0.995 384 V HN 1.190 nan 8.190 nan 0.000 0.429 385 S N 3.273 118.881 115.700 -0.152 0.000 2.549 385 S HA 0.585 5.095 4.470 0.066 0.000 0.283 385 S C 0.034 174.480 174.600 -0.256 0.000 1.320 385 S CA 0.412 58.300 58.200 -0.519 0.000 1.058 385 S CB -0.547 62.419 63.200 -0.389 0.000 0.882 385 S HN 2.138 nan 8.310 nan 0.000 0.498 386 C N 2.207 121.384 119.300 -0.205 0.000 3.259 386 C HA 0.784 5.284 4.460 0.066 0.000 0.344 386 C C -0.705 174.348 174.990 0.104 0.000 1.401 386 C CA -1.043 57.958 59.018 -0.029 0.000 1.219 386 C CB 0.815 28.573 27.740 0.030 0.000 1.521 386 C HN 0.709 nan 8.230 nan 0.000 0.455 387 S N 0.283 116.036 115.700 0.088 0.000 2.501 387 S HA 0.736 5.245 4.470 0.066 0.000 0.301 387 S C -1.153 173.466 174.600 0.031 0.000 1.096 387 S CA -0.215 58.040 58.200 0.092 0.000 1.063 387 S CB 1.316 64.510 63.200 -0.010 0.000 1.042 387 S HN 0.948 nan 8.310 nan 0.000 0.494 388 F N 4.118 123.916 119.950 -0.253 0.000 2.347 388 F HA 0.493 5.060 4.527 0.067 0.000 0.366 388 F C 0.577 176.221 175.800 -0.260 0.000 1.107 388 F CA -0.363 57.364 58.000 -0.454 0.000 1.058 388 F CB -0.040 38.440 39.000 -0.866 0.000 1.236 388 F HN 0.718 nan 8.300 nan 0.000 0.456 389 K N 2.651 122.586 120.400 -0.775 0.000 1.844 389 K HA -0.318 4.042 4.320 0.066 0.000 0.160 389 K C 1.063 177.509 176.600 -0.257 0.000 1.448 389 K CA 1.316 57.267 56.287 -0.561 0.000 0.446 389 K CB -1.517 30.571 32.500 -0.686 0.000 0.635 389 K HN 0.647 nan 8.250 nan 0.000 0.848 390 A N 1.447 124.164 122.820 -0.172 0.000 2.209 390 A HA -0.015 4.345 4.320 0.066 0.000 0.212 390 A C 0.361 177.937 177.584 -0.014 0.000 1.158 390 A CA 1.185 53.175 52.037 -0.077 0.000 0.742 390 A CB -0.577 18.391 19.000 -0.053 0.000 0.790 390 A HN 0.479 nan 8.150 nan 0.000 0.472 391 N N 1.437 120.151 118.700 0.024 0.000 2.444 391 N HA 0.300 5.080 4.740 0.066 0.000 0.262 391 N C -1.007 174.633 175.510 0.217 0.000 0.974 391 N CA -0.417 52.715 53.050 0.136 0.000 0.933 391 N CB 0.998 39.617 38.487 0.219 0.000 1.137 391 N HN 0.208 nan 8.380 nan 0.000 0.498 392 E N 1.433 121.727 120.200 0.156 0.000 2.316 392 E HA 0.373 4.763 4.350 0.066 0.000 0.275 392 E C 0.300 176.982 176.600 0.138 0.000 1.029 392 E CA -0.190 56.283 56.400 0.121 0.000 0.871 392 E CB 1.510 31.231 29.700 0.035 0.000 1.022 392 E HN 0.732 nan 8.360 nan 0.000 0.418 393 G N 1.800 110.643 108.800 0.071 0.000 2.677 393 G HA2 0.444 4.443 3.960 0.066 0.000 0.283 393 G HA3 0.444 4.443 3.960 0.066 0.000 0.283 393 G C -1.795 172.795 174.900 -0.516 0.000 1.221 393 G CA -0.588 44.358 45.100 -0.258 0.000 0.851 393 G HN 0.361 nan 8.290 nan 0.000 0.504 394 Y N -0.804 119.202 120.300 -0.489 0.000 2.406 394 Y HA 0.628 5.218 4.550 0.067 0.000 0.340 394 Y C -0.459 175.257 175.900 -0.306 0.000 0.975 394 Y CA -0.618 57.297 58.100 -0.308 0.000 1.056 394 Y CB 2.467 40.758 38.460 -0.281 0.000 1.210 394 Y HN 0.498 nan 8.280 nan 0.000 0.448 395 L N 4.354 125.537 121.223 -0.068 0.000 2.282 395 L HA 0.545 4.925 4.340 0.066 0.000 0.288 395 L C -1.866 174.954 176.870 -0.082 0.000 1.033 395 L CA -0.644 54.153 54.840 -0.073 0.000 0.807 395 L CB 0.230 42.113 42.059 -0.294 0.000 1.209 395 L HN 0.449 nan 8.230 nan 0.000 0.423 396 Y N 5.853 126.161 120.300 0.014 0.000 2.369 396 Y HA 0.477 5.067 4.550 0.067 0.000 0.337 396 Y C -2.122 173.781 175.900 0.004 0.000 0.961 396 Y CA -2.802 55.323 58.100 0.041 0.000 1.186 396 Y CB 0.947 39.495 38.460 0.147 0.000 1.139 396 Y HN 0.544 nan 8.280 nan 0.000 0.494 397 P HA 0.190 nan 4.420 nan 0.000 0.280 397 P C -0.498 176.786 177.300 -0.028 0.000 1.386 397 P CA 0.072 63.119 63.100 -0.088 0.000 0.899 397 P CB 0.335 31.717 31.700 -0.529 0.000 1.098 398 L N 2.040 123.268 121.223 0.010 0.000 2.469 398 L HA 0.293 4.673 4.340 0.066 0.000 0.253 398 L C 1.514 178.448 176.870 0.107 0.000 1.143 398 L CA -0.561 54.287 54.840 0.014 0.000 0.804 398 L CB 0.354 42.366 42.059 -0.078 0.000 1.214 398 L HN 0.165 nan 8.230 nan 0.000 0.476 399 D N 0.302 120.787 120.400 0.143 0.000 2.309 399 D HA -0.118 4.562 4.640 0.066 0.000 0.212 399 D C 1.011 177.317 176.300 0.009 0.000 0.968 399 D CA 1.102 55.235 54.000 0.223 0.000 0.882 399 D CB -0.051 40.847 40.800 0.162 0.000 0.918 399 D HN 0.597 nan 8.370 nan 0.000 0.503 400 N N -0.780 117.691 118.700 -0.382 0.000 2.116 400 N HA 0.242 5.022 4.740 0.066 0.000 0.230 400 N C -0.442 174.338 175.510 -1.216 0.000 1.326 400 N CA -0.220 52.491 53.050 -0.564 0.000 0.867 400 N CB 0.959 39.336 38.487 -0.183 0.000 1.174 400 N HN -0.030 nan 8.380 nan 0.000 0.506 401 A N 0.036 121.823 122.820 -1.721 0.000 2.605 401 A HA 0.647 5.007 4.320 0.066 0.000 0.294 401 A C -1.866 175.139 177.584 -0.966 0.000 1.062 401 A CA -0.690 50.546 52.037 -1.336 0.000 0.682 401 A CB 0.522 18.919 19.000 -1.005 0.000 1.278 401 A HN 0.029 nan 8.150 nan 0.000 0.410 402 F N 0.423 120.224 119.950 -0.248 0.000 2.384 402 F HA 0.683 5.250 4.527 0.067 0.000 0.338 402 F C -0.188 175.624 175.800 0.020 0.000 1.103 402 F CA -0.056 57.949 58.000 0.009 0.000 1.157 402 F CB 1.269 40.338 39.000 0.115 0.000 1.167 402 F HN 0.462 nan 8.300 nan 0.000 0.529 403 F N 4.430 124.454 119.950 0.123 0.000 2.573 403 F HA 0.477 5.045 4.527 0.068 0.000 0.316 403 F C -1.834 174.054 175.800 0.146 0.000 1.148 403 F CA -1.507 56.559 58.000 0.110 0.000 0.940 403 F CB 1.136 40.184 39.000 0.079 0.000 1.214 403 F HN 0.298 nan 8.300 nan 0.000 0.448 404 F N 7.483 127.041 119.950 -0.653 0.000 2.482 404 F HA 0.776 5.343 4.527 0.066 0.000 0.331 404 F C -1.943 173.490 175.800 -0.611 0.000 1.115 404 F CA -0.736 56.993 58.000 -0.451 0.000 0.955 404 F CB 1.175 40.019 39.000 -0.260 0.000 1.136 404 F HN 0.362 nan 8.300 nan 0.000 0.452 405 L N 5.615 126.282 121.223 -0.926 0.000 2.365 405 L HA 0.474 4.854 4.340 0.066 0.000 0.273 405 L C 0.193 176.584 176.870 -0.797 0.000 1.000 405 L CA -0.343 54.094 54.840 -0.671 0.000 0.819 405 L CB 2.263 44.157 42.059 -0.274 0.000 1.284 405 L HN 0.795 nan 8.230 nan 0.000 0.418 406 T N -0.725 113.571 114.554 -0.430 0.000 3.328 406 T HA 0.046 4.436 4.350 0.066 0.000 0.297 406 T C 1.340 176.043 174.700 0.004 0.000 0.882 406 T CA -0.153 61.829 62.100 -0.197 0.000 0.906 406 T CB 0.106 68.898 68.868 -0.126 0.000 1.210 406 T HN 0.368 nan 8.240 nan 0.000 0.631 407 K N 2.061 122.535 120.400 0.123 0.000 2.001 407 K HA 0.043 4.402 4.320 0.066 0.000 0.214 407 K C -1.431 175.274 176.600 0.176 0.000 1.050 407 K CA 1.264 57.653 56.287 0.169 0.000 0.934 407 K CB -1.535 31.090 32.500 0.208 0.000 0.718 407 K HN 0.438 nan 8.250 nan 0.000 0.443 408 P HA 0.240 nan 4.420 nan 0.000 0.293 408 P C -0.913 176.448 177.300 0.101 0.000 1.291 408 P CA -0.366 62.828 63.100 0.156 0.000 0.867 408 P CB 1.398 33.186 31.700 0.147 0.000 1.074 409 T N 2.339 116.855 114.554 -0.064 0.000 2.875 409 T HA 0.589 4.979 4.350 0.066 0.000 0.284 409 T C -0.150 174.269 174.700 -0.467 0.000 0.995 409 T CA -0.278 61.594 62.100 -0.380 0.000 1.060 409 T CB 0.133 68.621 68.868 -0.634 0.000 0.967 409 T HN 0.202 nan 8.240 nan 0.000 0.476 410 L N 3.036 123.958 121.223 -0.501 0.000 2.436 410 L HA 0.511 4.890 4.340 0.066 0.000 0.268 410 L C -1.431 175.410 176.870 -0.048 0.000 0.974 410 L CA -1.131 53.591 54.840 -0.197 0.000 0.826 410 L CB 2.012 43.991 42.059 -0.133 0.000 1.291 410 L HN 0.666 nan 8.230 nan 0.000 0.406 411 Y N 4.162 124.572 120.300 0.184 0.000 2.338 411 Y HA 0.656 5.246 4.550 0.067 0.000 0.333 411 Y C -0.890 175.191 175.900 0.301 0.000 0.968 411 Y CA -0.573 57.745 58.100 0.364 0.000 1.123 411 Y CB 1.345 40.132 38.460 0.544 0.000 1.165 411 Y HN 0.402 nan 8.280 nan 0.000 0.452 412 I N 9.301 129.824 120.570 -0.079 0.000 2.420 412 I HA 0.370 4.579 4.170 0.066 0.000 0.282 412 I C -2.556 173.424 176.117 -0.229 0.000 1.019 412 I CA -2.304 59.003 61.300 0.011 0.000 1.130 412 I CB 1.573 39.740 38.000 0.279 0.000 1.262 412 I HN 0.463 nan 8.210 nan 0.000 0.454 413 P HA 0.115 nan 4.420 nan 0.000 0.271 413 P C 0.461 177.785 177.300 0.040 0.000 1.216 413 P CA -0.232 62.741 63.100 -0.211 0.000 0.776 413 P CB 0.436 32.151 31.700 0.025 0.000 0.881 414 F N 0.988 120.880 119.950 -0.098 0.000 2.202 414 F HA -0.162 4.405 4.527 0.067 0.000 0.301 414 F C 2.352 178.149 175.800 -0.004 0.000 1.082 414 F CA 1.670 59.627 58.000 -0.073 0.000 1.313 414 F CB -1.869 37.049 39.000 -0.136 0.000 1.024 414 F HN 0.285 nan 8.300 nan 0.000 0.495 415 S N -0.937 114.874 115.700 0.184 0.000 2.469 415 S HA -0.158 4.351 4.470 0.066 0.000 0.238 415 S C 1.338 176.005 174.600 0.111 0.000 0.998 415 S CA 1.429 59.701 58.200 0.121 0.000 0.957 415 S CB -0.359 62.896 63.200 0.090 0.000 0.764 415 S HN 0.265 nan 8.310 nan 0.000 0.514 416 D N 0.750 121.230 120.400 0.134 0.000 2.367 416 D HA 0.227 4.907 4.640 0.066 0.000 0.207 416 D C -0.094 176.284 176.300 0.130 0.000 1.034 416 D CA 0.082 54.155 54.000 0.121 0.000 0.861 416 D CB 0.395 41.271 40.800 0.125 0.000 0.943 416 D HN 0.273 nan 8.370 nan 0.000 0.515 417 V N 1.066 121.078 119.914 0.163 0.000 2.461 417 V HA 0.194 4.354 4.120 0.066 0.000 0.275 417 V C 0.840 176.992 176.094 0.097 0.000 1.047 417 V CA -0.465 61.932 62.300 0.162 0.000 0.955 417 V CB 1.440 33.411 31.823 0.246 0.000 0.988 417 V HN -0.017 nan 8.190 nan 0.000 0.471 421 N N 3.963 122.690 118.700 0.046 0.000 2.424 421 N HA 0.668 5.448 4.740 0.066 0.000 0.271 421 N C -0.740 174.818 175.510 0.079 0.000 0.985 421 N CA -0.585 52.492 53.050 0.044 0.000 0.921 421 N CB 1.875 40.378 38.487 0.027 0.000 1.149 421 N HN 0.638 nan 8.380 nan 0.000 0.492 422 I N 2.511 123.125 120.570 0.074 0.000 2.281 422 I HA 0.116 4.325 4.170 0.066 0.000 0.293 422 I C -0.082 176.092 176.117 0.096 0.000 1.085 422 I CA -0.037 61.330 61.300 0.111 0.000 1.257 422 I CB 0.092 38.079 38.000 -0.022 0.000 1.430 422 I HN 0.447 nan 8.210 nan 0.000 0.489 423 S N 5.463 121.250 115.700 0.144 0.000 2.651 423 S HA 0.526 5.036 4.470 0.066 0.000 0.291 423 S C 0.151 174.825 174.600 0.123 0.000 1.141 423 S CA -0.863 57.393 58.200 0.093 0.000 1.027 423 S CB 1.785 65.018 63.200 0.056 0.000 1.043 423 S HN 0.429 nan 8.310 nan 0.000 0.530 424 R N 1.240 121.785 120.500 0.075 0.000 3.301 424 R HA 0.648 5.028 4.340 0.066 0.000 0.286 424 R C -0.499 175.832 176.300 0.053 0.000 1.386 424 R CA -0.311 55.834 56.100 0.076 0.000 1.607 424 R CB -0.584 29.744 30.300 0.046 0.000 1.305 424 R HN 0.777 nan 8.270 nan 0.000 0.637 434 T N 1.467 116.081 114.554 0.101 0.000 2.932 434 T HA 0.621 5.010 4.350 0.066 0.000 0.318 434 T C -1.546 173.262 174.700 0.180 0.000 1.265 434 T CA -0.508 61.652 62.100 0.100 0.000 1.036 434 T CB 1.002 69.884 68.868 0.024 0.000 1.209 434 T HN 0.378 nan 8.240 nan 0.000 0.484 435 F N 0.419 120.381 119.950 0.020 0.000 2.640 435 F HA 0.923 5.489 4.527 0.066 0.000 0.324 435 F C -1.267 174.544 175.800 0.020 0.000 1.077 435 F CA -1.026 56.985 58.000 0.017 0.000 0.965 435 F CB 1.306 40.319 39.000 0.022 0.000 1.351 435 F HN 0.250 nan 8.300 nan 0.000 0.487 436 D N 1.771 122.205 120.400 0.058 0.000 2.256 436 D HA 0.459 5.138 4.640 0.066 0.000 0.246 436 D C -1.475 174.898 176.300 0.123 0.000 1.042 436 D CA -0.112 53.861 54.000 -0.045 0.000 0.841 436 D CB 2.436 43.232 40.800 -0.006 0.000 1.223 436 D HN 0.693 nan 8.370 nan 0.000 0.470 437 L N 1.793 123.036 121.223 0.034 0.000 2.295 437 L HA 0.293 4.672 4.340 0.066 0.000 0.281 437 L C -0.267 176.625 176.870 0.036 0.000 1.018 437 L CA -0.390 54.529 54.840 0.131 0.000 0.841 437 L CB 1.006 43.157 42.059 0.153 0.000 1.218 437 L HN 0.278 nan 8.230 nan 0.000 0.424 438 E N 4.142 124.353 120.200 0.017 0.000 2.167 438 E HA 0.314 4.704 4.350 0.066 0.000 0.284 438 E C -1.341 175.232 176.600 -0.044 0.000 1.016 438 E CA -0.628 55.745 56.400 -0.044 0.000 0.817 438 E CB 1.246 30.926 29.700 -0.033 0.000 1.080 438 E HN 0.449 nan 8.360 nan 0.000 0.397 439 V N 6.103 125.960 119.914 -0.095 0.000 2.320 439 V HA 0.137 4.297 4.120 0.066 0.000 0.265 439 V C -0.035 176.051 176.094 -0.013 0.000 1.048 439 V CA -0.650 61.608 62.300 -0.070 0.000 0.865 439 V CB 1.043 32.766 31.823 -0.166 0.000 1.043 439 V HN 0.477 nan 8.190 nan 0.000 0.474 440 V N 6.991 126.918 119.914 0.021 0.000 2.498 440 V HA 0.395 4.555 4.120 0.066 0.000 0.279 440 V C 0.206 176.331 176.094 0.051 0.000 1.048 440 V CA -0.386 61.928 62.300 0.023 0.000 0.967 440 V CB 1.272 33.106 31.823 0.018 0.000 0.988 440 V HN 0.609 nan 8.190 nan 0.000 0.473 441 L N 4.663 125.913 121.223 0.045 0.000 2.375 441 L HA 0.607 4.986 4.340 0.066 0.000 0.268 441 L C 0.626 177.525 176.870 0.049 0.000 1.058 441 L CA -0.774 54.102 54.840 0.061 0.000 0.803 441 L CB 0.939 43.033 42.059 0.059 0.000 1.212 441 L HN 0.551 nan 8.230 nan 0.000 0.451 442 R N 0.030 120.564 120.500 0.056 0.000 2.649 442 R HA 0.241 4.620 4.340 0.066 0.000 0.270 442 R C 0.525 176.848 176.300 0.038 0.000 1.105 442 R CA -0.120 56.007 56.100 0.044 0.000 1.193 442 R CB 0.457 30.786 30.300 0.049 0.000 1.120 442 R HN 0.766 nan 8.270 nan 0.000 0.561 443 S N 1.401 117.119 115.700 0.030 0.000 3.587 443 S HA -0.163 4.347 4.470 0.066 0.000 0.337 443 S C -0.289 174.325 174.600 0.022 0.000 1.119 443 S CA 0.880 59.096 58.200 0.026 0.000 0.976 443 S CB -1.434 61.783 63.200 0.029 0.000 0.922 443 S HN 0.915 nan 8.310 nan 0.000 0.503 444 N N -1.408 117.304 118.700 0.020 0.000 2.747 444 N HA -0.184 4.595 4.740 0.066 0.000 0.249 444 N C 0.617 176.136 175.510 0.016 0.000 1.107 444 N CA 1.170 54.229 53.050 0.015 0.000 0.707 444 N CB -0.517 37.977 38.487 0.011 0.000 1.054 444 N HN 0.500 nan 8.380 nan 0.000 0.555 445 R N 0.571 121.084 120.500 0.022 0.000 2.297 445 R HA 0.255 4.635 4.340 0.066 0.000 0.197 445 R C 1.693 178.003 176.300 0.018 0.000 0.943 445 R CA 1.024 57.138 56.100 0.023 0.000 1.038 445 R CB -0.180 30.141 30.300 0.035 0.000 0.957 445 R HN 0.576 nan 8.270 nan 0.000 0.484 446 G N -0.718 108.089 108.800 0.013 0.000 2.503 446 G HA2 -0.239 3.760 3.960 0.066 0.000 0.235 446 G HA3 -0.239 3.760 3.960 0.066 0.000 0.235 446 G C -0.745 174.155 174.900 0.000 0.000 1.179 446 G CA -0.194 44.907 45.100 0.003 0.000 0.944 446 G HN 0.629 nan 8.290 nan 0.000 0.580 447 S N -1.789 113.903 115.700 -0.014 0.000 2.537 447 S HA 0.745 5.255 4.470 0.066 0.000 0.270 447 S C -0.870 173.693 174.600 -0.062 0.000 1.142 447 S CA 0.569 58.750 58.200 -0.032 0.000 0.870 447 S CB 2.042 65.219 63.200 -0.037 0.000 1.112 447 S HN 1.456 nan 8.310 nan 0.000 0.466 448 T N 2.731 117.219 114.554 -0.110 0.000 2.779 448 T HA 0.651 5.040 4.350 0.066 0.000 0.280 448 T C -0.727 173.742 174.700 -0.384 0.000 0.987 448 T CA -0.398 61.574 62.100 -0.214 0.000 0.966 448 T CB 1.501 70.188 68.868 -0.301 0.000 0.933 448 T HN 0.720 nan 8.240 nan 0.000 0.442 449 T N 3.652 117.963 114.554 -0.405 0.000 2.779 449 T HA 0.523 4.912 4.350 0.066 0.000 0.280 449 T C -0.653 173.715 174.700 -0.553 0.000 0.987 449 T CA -0.449 61.421 62.100 -0.382 0.000 0.966 449 T CB 0.251 68.982 68.868 -0.229 0.000 0.933 449 T HN 0.365 nan 8.240 nan 0.000 0.442 450 F N 2.431 122.310 119.950 -0.119 0.000 2.361 450 F HA 0.616 5.183 4.527 0.066 0.000 0.364 450 F C 0.754 176.448 175.800 -0.177 0.000 1.120 450 F CA -0.916 56.997 58.000 -0.146 0.000 1.102 450 F CB 0.741 39.648 39.000 -0.155 0.000 1.183 450 F HN 0.609 nan 8.300 nan 0.000 0.476 451 A N 2.801 125.594 122.820 -0.046 0.000 2.279 451 A HA 0.547 4.907 4.320 0.066 0.000 0.303 451 A C 0.530 178.046 177.584 -0.115 0.000 1.108 451 A CA -0.677 51.299 52.037 -0.103 0.000 0.830 451 A CB 0.316 19.249 19.000 -0.113 0.000 1.106 451 A HN 0.832 nan 8.150 nan 0.000 0.493 452 N N -0.956 117.657 118.700 -0.146 0.000 2.780 452 N HA -0.133 4.646 4.740 0.066 0.000 0.248 452 N C -0.571 174.832 175.510 -0.179 0.000 1.102 452 N CA 1.053 54.026 53.050 -0.129 0.000 0.697 452 N CB -1.563 36.877 38.487 -0.078 0.000 1.028 452 N HN 0.664 nan 8.380 nan 0.000 0.554 453 I N 0.376 120.731 120.570 -0.359 0.000 2.474 453 I HA 0.065 4.275 4.170 0.066 0.000 0.287 453 I C 1.308 177.295 176.117 -0.217 0.000 1.048 453 I CA -0.198 60.861 61.300 -0.400 0.000 1.383 453 I CB 1.167 38.693 38.000 -0.791 0.000 1.412 453 I HN 0.077 nan 8.210 nan 0.000 0.531 454 S N 4.171 119.862 115.700 -0.015 0.000 2.552 454 S HA -0.045 4.464 4.470 0.066 0.000 0.289 454 S C 1.086 175.856 174.600 0.283 0.000 1.304 454 S CA -0.314 57.955 58.200 0.114 0.000 1.063 454 S CB 0.515 63.784 63.200 0.116 0.000 0.848 454 S HN 0.662 nan 8.310 nan 0.000 0.499 455 K N 3.582 124.152 120.400 0.283 0.000 2.283 455 K HA -0.081 4.278 4.320 0.066 0.000 0.202 455 K C 1.796 178.492 176.600 0.160 0.000 1.048 455 K CA 1.919 58.386 56.287 0.299 0.000 0.948 455 K CB -0.140 32.471 32.500 0.185 0.000 0.742 455 K HN 0.858 nan 8.250 nan 0.000 0.458 456 E N -0.290 119.989 120.200 0.133 0.000 2.418 456 E HA -0.126 4.263 4.350 0.066 0.000 0.197 456 E C 0.675 177.314 176.600 0.065 0.000 1.026 456 E CA 0.631 57.072 56.400 0.067 0.000 0.862 456 E CB 0.041 29.770 29.700 0.048 0.000 0.799 456 E HN 0.272 nan 8.360 nan 0.000 0.518 457 E N 0.960 121.258 120.200 0.163 0.000 2.478 457 E HA -0.079 4.310 4.350 0.066 0.000 0.194 457 E C 1.713 178.455 176.600 0.236 0.000 1.045 457 E CA 0.205 56.727 56.400 0.203 0.000 0.868 457 E CB 0.197 30.052 29.700 0.260 0.000 0.885 457 E HN 0.491 nan 8.360 nan 0.000 0.505 458 Q N 0.951 120.833 119.800 0.138 0.000 2.016 458 Q HA -0.235 4.144 4.340 0.066 0.000 0.200 458 Q C 2.166 178.117 176.000 -0.081 0.000 0.978 458 Q CA 1.670 57.379 55.803 -0.157 0.000 0.833 458 Q CB 0.124 28.540 28.738 -0.537 0.000 0.895 458 Q HN 0.092 nan 8.270 nan 0.000 0.427 459 Q N 0.248 120.024 119.800 -0.040 0.000 2.050 459 Q HA -0.130 4.249 4.340 0.066 0.000 0.202 459 Q C 2.008 178.040 176.000 0.053 0.000 0.980 459 Q CA 1.601 57.397 55.803 -0.011 0.000 0.840 459 Q CB -0.196 28.533 28.738 -0.016 0.000 0.898 459 Q HN 0.472 nan 8.270 nan 0.000 0.424 460 L N -0.321 120.953 121.223 0.084 0.000 2.093 460 L HA -0.152 4.227 4.340 0.066 0.000 0.208 460 L C 2.221 179.271 176.870 0.300 0.000 1.085 460 L CA 0.471 55.395 54.840 0.140 0.000 0.755 460 L CB -0.418 41.681 42.059 0.067 0.000 0.904 460 L HN 0.339 nan 8.230 nan 0.000 0.435 461 L N 0.213 121.632 121.223 0.327 0.000 2.005 461 L HA -0.225 4.154 4.340 0.066 0.000 0.207 461 L C 2.465 179.508 176.870 0.288 0.000 1.072 461 L CA 1.823 56.883 54.840 0.366 0.000 0.744 461 L CB -0.578 41.675 42.059 0.323 0.000 0.895 461 L HN 0.224 nan 8.230 nan 0.000 0.433 462 E N -1.285 119.013 120.200 0.163 0.000 2.097 462 E HA -0.276 4.113 4.350 0.066 0.000 0.196 462 E C 2.060 178.715 176.600 0.092 0.000 1.000 462 E CA 1.390 57.843 56.400 0.089 0.000 0.804 462 E CB 0.026 29.726 29.700 0.001 0.000 0.740 462 E HN 0.509 nan 8.360 nan 0.000 0.454 463 Q N -0.549 119.320 119.800 0.116 0.000 2.172 463 Q HA -0.121 4.258 4.340 0.066 0.000 0.200 463 Q C 1.917 177.992 176.000 0.125 0.000 0.964 463 Q CA 0.825 56.684 55.803 0.093 0.000 0.855 463 Q CB -0.325 28.465 28.738 0.086 0.000 0.918 463 Q HN 0.364 nan 8.270 nan 0.000 0.444 464 F N 0.992 121.004 119.950 0.102 0.000 2.113 464 F HA -0.133 4.433 4.527 0.065 0.000 0.297 464 F C 1.852 177.680 175.800 0.046 0.000 1.103 464 F CA 1.051 59.128 58.000 0.129 0.000 1.248 464 F CB -0.164 39.013 39.000 0.294 0.000 0.999 464 F HN -0.039 nan 8.300 nan 0.000 0.475 465 L N 0.152 121.351 121.223 -0.040 0.000 2.093 465 L HA -0.178 4.202 4.340 0.066 0.000 0.208 465 L C 2.370 179.074 176.870 -0.276 0.000 1.085 465 L CA 1.329 56.019 54.840 -0.250 0.000 0.755 465 L CB -0.709 41.317 42.059 -0.055 0.000 0.904 465 L HN 0.065 nan 8.230 nan 0.000 0.435 466 K N 0.059 120.372 120.400 -0.144 0.000 2.148 466 K HA -0.119 4.240 4.320 0.066 0.000 0.204 466 K C 2.306 178.815 176.600 -0.151 0.000 1.050 466 K CA 1.563 57.777 56.287 -0.122 0.000 0.942 466 K CB -0.132 32.332 32.500 -0.059 0.000 0.724 466 K HN 0.358 nan 8.250 nan 0.000 0.446 467 S N 0.733 116.318 115.700 -0.190 0.000 2.481 467 S HA -0.017 4.493 4.470 0.066 0.000 0.231 467 S C 1.212 175.673 174.600 -0.232 0.000 0.996 467 S CA 0.727 58.819 58.200 -0.179 0.000 0.942 467 S CB 0.102 63.215 63.200 -0.146 0.000 0.768 467 S HN 0.035 nan 8.310 nan 0.000 0.520 468 K N 1.655 121.848 120.400 -0.344 0.000 2.570 468 K HA 0.300 4.660 4.320 0.066 0.000 0.210 468 K C -0.184 176.284 176.600 -0.220 0.000 1.048 468 K CA -0.296 55.819 56.287 -0.286 0.000 1.167 468 K CB -0.599 31.680 32.500 -0.368 0.000 0.892 468 K HN 0.252 nan 8.250 nan 0.000 0.480 469 N N 0.858 119.452 118.700 -0.177 0.000 2.735 469 N HA -0.202 4.578 4.740 0.066 0.000 0.248 469 N C -0.795 174.631 175.510 -0.140 0.000 1.083 469 N CA 0.596 53.573 53.050 -0.123 0.000 0.703 469 N CB -1.561 36.881 38.487 -0.075 0.000 1.005 469 N HN 0.309 nan 8.380 nan 0.000 0.550 470 L N 0.598 121.697 121.223 -0.206 0.000 2.325 470 L HA 0.356 4.735 4.340 0.066 0.000 0.279 470 L C 0.923 177.728 176.870 -0.107 0.000 1.054 470 L CA -0.708 54.019 54.840 -0.189 0.000 0.804 470 L CB 1.041 42.904 42.059 -0.327 0.000 1.200 470 L HN -0.074 nan 8.230 nan 0.000 0.436 471 R N 2.548 123.012 120.500 -0.061 0.000 2.347 471 R HA 0.401 4.781 4.340 0.066 0.000 0.304 471 R C -0.674 175.616 176.300 -0.016 0.000 1.072 471 R CA -0.399 55.682 56.100 -0.033 0.000 0.980 471 R CB 1.082 31.372 30.300 -0.017 0.000 0.986 471 R HN 0.388 nan 8.270 nan 0.000 0.448 472 V N 2.164 122.070 119.914 -0.014 0.000 2.638 472 V HA 0.501 4.660 4.120 0.066 0.000 0.306 472 V C -1.016 175.077 176.094 -0.002 0.000 1.052 472 V CA -0.807 61.495 62.300 0.003 0.000 0.885 472 V CB 1.857 33.688 31.823 0.015 0.000 0.999 472 V HN 0.818 nan 8.190 nan 0.000 0.424 473 K N 5.045 125.448 120.400 0.004 0.000 2.316 473 K HA 0.573 4.932 4.320 0.066 0.000 0.251 473 K C -0.815 175.783 176.600 -0.003 0.000 0.934 473 K CA -0.698 55.588 56.287 -0.002 0.000 0.802 473 K CB 1.608 34.108 32.500 0.001 0.000 1.171 473 K HN 0.904 nan 8.250 nan 0.000 0.426 474 N N 3.943 122.634 118.700 -0.015 0.000 2.426 474 N HA 0.124 4.903 4.740 0.066 0.000 0.275 474 N C -0.664 174.840 175.510 -0.010 0.000 1.019 474 N CA -0.604 52.433 53.050 -0.021 0.000 0.941 474 N CB 1.453 39.913 38.487 -0.045 0.000 1.123 474 N HN 0.543 nan 8.380 nan 0.000 0.486 475 E N 0.000 120.201 120.200 0.001 0.000 2.725 475 E HA 0.000 4.390 4.350 0.066 0.000 0.291 475 E CA 0.000 56.403 56.400 0.004 0.000 0.976 475 E CB 0.000 29.707 29.700 0.012 0.000 0.812 475 E HN 0.000 nan 8.360 nan 0.000 0.440