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 3geb_1_D DATA FIRST_RESID 268 DATA SEQUENCE ERVFVWDLDE TIIIFHSLLT GTFASRYGKD TTTSVRIGLM MEEMIFNLAD DATA SEQUENCE THLFFNDLED CDQIHVDDVS SDDNGQDLST YNFSADGFHX XXXXXXXXXX DATA SEQUENCE XXXXGGVDWM RKLAFRYRRV KEMYNTYKNN VGGLIGTPKR ETWLQLRAEL DATA SEQUENCE EALTDLWLTH SLKALNLINS RPNCVNVLVT TTQLIPALAK VLLYGLGSVF DATA SEQUENCE PIENIYSATK TGKESCFERI MQRFGRKAVY VVIGDGVEEE QGAKKHNMPF DATA SEQUENCE WRISCHADLE ALRHALELEY L 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.463 176.600 -0.228 0.000 1.382 268 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 268 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 269 R N 1.193 121.534 120.500 -0.265 0.000 2.740 269 R HA 0.794 5.133 4.340 -0.000 0.000 0.282 269 R C -0.954 175.012 176.300 -0.558 0.000 0.969 269 R CA -1.213 54.595 56.100 -0.486 0.000 0.918 269 R CB 2.347 32.323 30.300 -0.541 0.000 1.175 269 R HN 0.101 nan 8.270 nan 0.000 0.464 270 V N 3.756 123.196 119.914 -0.789 0.000 2.409 270 V HA 0.354 4.474 4.120 -0.000 0.000 0.290 270 V C -1.001 174.766 176.094 -0.544 0.000 1.017 270 V CA -0.717 61.194 62.300 -0.649 0.000 0.841 270 V CB 1.015 32.310 31.823 -0.880 0.000 1.003 270 V HN 0.547 nan 8.190 nan 0.000 0.426 271 F N 3.856 123.698 119.950 -0.181 0.000 2.404 271 F HA 0.457 4.984 4.527 -0.000 0.000 0.358 271 F C 0.376 176.102 175.800 -0.123 0.000 1.120 271 F CA -0.663 57.195 58.000 -0.237 0.000 1.144 271 F CB 1.351 40.160 39.000 -0.318 0.000 1.133 271 F HN 0.200 nan 8.300 nan 0.000 0.495 272 V N 3.787 123.680 119.914 -0.035 0.000 2.334 272 V HA 0.180 4.300 4.120 -0.000 0.000 0.267 272 V C -0.531 175.628 176.094 0.108 0.000 1.040 272 V CA -1.030 61.328 62.300 0.095 0.000 0.866 272 V CB -0.328 31.452 31.823 -0.072 0.000 1.019 272 V HN 0.615 nan 8.190 nan 0.000 0.468 273 W N 2.381 123.847 121.300 0.278 0.000 2.359 273 W HA 0.567 5.227 4.660 -0.000 0.000 0.344 273 W C 0.241 176.909 176.519 0.249 0.000 1.170 273 W CA -0.425 57.085 57.345 0.276 0.000 1.296 273 W CB 0.629 30.290 29.460 0.335 0.000 1.197 273 W HN 0.535 nan 8.180 nan 0.000 0.618 274 D N 0.419 121.133 120.400 0.524 0.000 2.268 274 D HA 0.266 4.906 4.640 -0.000 0.000 0.249 274 D C 0.010 176.491 176.300 0.301 0.000 1.008 274 D CA -0.486 53.735 54.000 0.368 0.000 0.939 274 D CB 1.750 42.759 40.800 0.348 0.000 1.170 274 D HN 0.205 nan 8.370 nan 0.000 0.468 275 L N 1.109 122.433 121.223 0.168 0.000 2.228 275 L HA 0.312 4.652 4.340 -0.000 0.000 0.196 275 L C 0.093 176.972 176.870 0.015 0.000 1.162 275 L CA 0.888 55.760 54.840 0.054 0.000 0.801 275 L CB -0.507 41.524 42.059 -0.047 0.000 0.983 275 L HN 0.482 nan 8.230 nan 0.000 0.471 276 D N 1.213 121.601 120.400 -0.020 0.000 2.458 276 D HA -0.001 4.639 4.640 -0.000 0.000 0.243 276 D C 0.042 176.351 176.300 0.016 0.000 1.146 276 D CA 0.482 54.446 54.000 -0.059 0.000 0.877 276 D CB 0.840 41.611 40.800 -0.049 0.000 1.176 276 D HN 0.263 nan 8.370 nan 0.000 0.461 277 E N 0.473 120.614 120.200 -0.098 0.000 2.883 277 E HA -0.205 4.145 4.350 -0.000 0.000 0.271 277 E C 0.295 177.013 176.600 0.196 0.000 1.049 277 E CA 1.197 57.545 56.400 -0.086 0.000 0.817 277 E CB -1.383 28.337 29.700 0.033 0.000 1.407 277 E HN 0.479 nan 8.360 nan 0.000 0.434 278 T N -2.180 112.543 114.554 0.281 0.000 3.409 278 T HA 0.367 4.717 4.350 -0.000 0.000 0.242 278 T C 1.585 176.657 174.700 0.620 0.000 1.000 278 T CA 0.373 62.776 62.100 0.505 0.000 1.180 278 T CB 0.111 69.234 68.868 0.425 0.000 1.210 278 T HN 0.074 nan 8.240 nan 0.000 0.373 279 I N 1.607 122.405 120.570 0.380 0.000 2.585 279 I HA 0.304 4.473 4.170 -0.000 0.000 0.254 279 I C 0.773 177.021 176.117 0.219 0.000 1.129 279 I CA 0.616 62.087 61.300 0.286 0.000 1.455 279 I CB 0.307 38.356 38.000 0.082 0.000 1.111 279 I HN 0.325 nan 8.210 nan 0.000 0.433 280 I N -2.343 118.181 120.570 -0.078 0.000 3.108 280 I HA 0.473 4.643 4.170 -0.000 0.000 0.312 280 I C -1.137 174.650 176.117 -0.550 0.000 1.095 280 I CA -0.882 60.215 61.300 -0.338 0.000 1.000 280 I CB 2.765 40.327 38.000 -0.731 0.000 1.229 280 I HN -0.304 nan 8.210 nan 0.000 0.454 281 I N 3.219 123.477 120.570 -0.520 0.000 2.389 281 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 281 I C -0.691 175.318 176.117 -0.181 0.000 0.999 281 I CA -0.038 60.934 61.300 -0.545 0.000 1.129 281 I CB 1.329 38.825 38.000 -0.839 0.000 1.288 281 I HN 0.863 nan 8.210 nan 0.000 0.444 282 F N 5.575 125.329 119.950 -0.326 0.000 1.811 282 F HA 0.179 4.706 4.527 -0.000 0.000 0.232 282 F C 1.976 177.719 175.800 -0.096 0.000 1.232 282 F CA 0.665 58.544 58.000 -0.202 0.000 1.312 282 F CB 0.013 38.836 39.000 -0.295 0.000 1.880 282 F HN 0.523 nan 8.300 nan 0.000 0.287 283 H N 0.322 119.120 119.070 -0.453 0.000 2.353 283 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 283 H C 2.150 177.317 175.328 -0.268 0.000 1.103 283 H CA 1.740 57.519 56.048 -0.449 0.000 1.293 283 H CB -0.066 29.594 29.762 -0.169 0.000 1.372 283 H HN 0.354 nan 8.280 nan 0.000 0.501 284 S N 0.595 116.277 115.700 -0.029 0.000 2.507 284 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 284 S C 1.929 176.546 174.600 0.029 0.000 0.988 284 S CA 0.630 58.850 58.200 0.033 0.000 0.944 284 S CB -0.322 62.947 63.200 0.115 0.000 0.762 284 S HN 0.330 nan 8.310 nan 0.000 0.526 285 L N 0.138 121.301 121.223 -0.101 0.000 2.179 285 L HA 0.146 4.485 4.340 -0.000 0.000 0.208 285 L C 2.341 179.170 176.870 -0.068 0.000 1.096 285 L CA 0.772 55.563 54.840 -0.082 0.000 0.779 285 L CB -0.447 41.519 42.059 -0.155 0.000 0.922 285 L HN 0.320 nan 8.230 nan 0.000 0.443 286 L N -0.622 120.514 121.223 -0.146 0.000 2.179 286 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 286 L C 2.615 179.449 176.870 -0.061 0.000 1.096 286 L CA 1.454 56.219 54.840 -0.124 0.000 0.779 286 L CB -0.682 41.250 42.059 -0.211 0.000 0.922 286 L HN 0.380 nan 8.230 nan 0.000 0.443 287 T N -4.381 110.148 114.554 -0.041 0.000 3.051 287 T HA 0.248 4.597 4.350 -0.000 0.000 0.255 287 T C 1.554 176.266 174.700 0.020 0.000 1.085 287 T CA 0.665 62.758 62.100 -0.012 0.000 1.109 287 T CB 0.726 69.588 68.868 -0.010 0.000 0.921 287 T HN 0.428 nan 8.240 nan 0.000 0.488 288 G N 1.166 109.995 108.800 0.048 0.000 2.254 288 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.225 288 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.225 288 G C 1.304 176.260 174.900 0.094 0.000 1.003 288 G CA 0.848 45.991 45.100 0.070 0.000 0.622 288 G HN 0.943 nan 8.290 nan 0.000 0.507 289 T N -1.245 113.365 114.554 0.094 0.000 2.759 289 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 289 T C 1.998 176.788 174.700 0.151 0.000 1.042 289 T CA 1.896 64.055 62.100 0.097 0.000 1.140 289 T CB -0.314 68.611 68.868 0.095 0.000 0.864 289 T HN 0.820 nan 8.240 nan 0.000 0.455 290 F N 2.803 122.810 119.950 0.094 0.000 2.075 290 F HA 0.145 4.672 4.527 -0.000 0.000 0.297 290 F C 2.726 178.659 175.800 0.221 0.000 1.113 290 F CA 1.091 59.200 58.000 0.183 0.000 1.218 290 F CB -1.010 38.033 39.000 0.071 0.000 0.984 290 F HN 0.260 nan 8.300 nan 0.000 0.472 291 A N -0.030 122.905 122.820 0.193 0.000 1.917 291 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 291 A C 2.366 179.946 177.584 -0.007 0.000 1.182 291 A CA 2.672 54.763 52.037 0.089 0.000 0.633 291 A CB -1.510 17.574 19.000 0.139 0.000 0.819 291 A HN 0.566 nan 8.150 nan 0.000 0.448 292 S N -0.606 115.095 115.700 0.001 0.000 2.406 292 S HA -0.133 4.336 4.470 -0.000 0.000 0.228 292 S C 1.984 176.530 174.600 -0.089 0.000 1.020 292 S CA 1.161 59.345 58.200 -0.027 0.000 0.965 292 S CB -0.353 62.842 63.200 -0.009 0.000 0.798 292 S HN 0.592 nan 8.310 nan 0.000 0.488 293 R N 0.026 120.442 120.500 -0.141 0.000 2.115 293 R HA 0.058 4.397 4.340 -0.000 0.000 0.226 293 R C 0.720 176.700 176.300 -0.534 0.000 1.100 293 R CA 1.270 57.175 56.100 -0.324 0.000 0.980 293 R CB -0.214 29.863 30.300 -0.371 0.000 0.875 293 R HN 0.593 nan 8.270 nan 0.000 0.445 294 Y N -1.261 118.880 120.300 -0.265 0.000 2.612 294 Y HA 0.363 4.913 4.550 -0.000 0.000 0.250 294 Y C 0.838 176.645 175.900 -0.155 0.000 1.175 294 Y CA -0.067 57.891 58.100 -0.238 0.000 1.205 294 Y CB 1.319 39.523 38.460 -0.428 0.000 1.201 294 Y HN 0.216 nan 8.280 nan 0.000 0.532 295 G N 1.238 110.025 108.800 -0.021 0.000 2.295 295 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.287 295 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.287 295 G C -0.096 174.824 174.900 0.032 0.000 1.055 295 G CA 0.035 45.139 45.100 0.007 0.000 0.922 295 G HN 0.168 nan 8.290 nan 0.000 0.503 296 K N -0.336 120.085 120.400 0.035 0.000 2.185 296 K HA 0.545 4.865 4.320 -0.000 0.000 0.240 296 K C 0.011 176.660 176.600 0.082 0.000 0.983 296 K CA -0.988 55.349 56.287 0.084 0.000 0.873 296 K CB 0.830 33.426 32.500 0.161 0.000 1.118 296 K HN 0.162 nan 8.250 nan 0.000 0.441 297 D N 0.202 120.653 120.400 0.085 0.000 2.382 297 D HA -0.033 4.606 4.640 -0.000 0.000 0.259 297 D C 0.755 177.103 176.300 0.080 0.000 1.224 297 D CA 0.350 54.391 54.000 0.068 0.000 0.894 297 D CB 0.797 41.630 40.800 0.056 0.000 1.127 297 D HN 0.581 nan 8.370 nan 0.000 0.487 298 T N 0.397 114.990 114.554 0.066 0.000 2.759 298 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 298 T C 1.764 176.499 174.700 0.057 0.000 1.042 298 T CA 1.621 63.762 62.100 0.067 0.000 1.140 298 T CB -0.499 68.397 68.868 0.048 0.000 0.864 298 T HN 0.366 nan 8.240 nan 0.000 0.455 299 T N 1.458 116.039 114.554 0.045 0.000 2.896 299 T HA -0.011 4.338 4.350 -0.000 0.000 0.263 299 T C 2.215 176.936 174.700 0.036 0.000 1.050 299 T CA 1.562 63.683 62.100 0.035 0.000 1.140 299 T CB -0.694 68.191 68.868 0.028 0.000 0.877 299 T HN 0.518 nan 8.240 nan 0.000 0.457 300 T N 1.712 116.292 114.554 0.043 0.000 2.821 300 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 300 T C 2.393 177.119 174.700 0.044 0.000 1.046 300 T CA 1.215 63.339 62.100 0.040 0.000 1.139 300 T CB -0.304 68.592 68.868 0.047 0.000 0.871 300 T HN 0.287 nan 8.240 nan 0.000 0.454 301 S N 1.035 116.776 115.700 0.069 0.000 2.348 301 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 301 S C 2.337 176.954 174.600 0.028 0.000 1.033 301 S CA 0.977 59.221 58.200 0.073 0.000 1.010 301 S CB -0.563 62.728 63.200 0.153 0.000 0.891 301 S HN 0.277 nan 8.310 nan 0.000 0.442 302 V N 1.963 121.895 119.914 0.029 0.000 2.343 302 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 302 V C 2.538 178.635 176.094 0.005 0.000 1.051 302 V CA 1.702 64.007 62.300 0.008 0.000 1.036 302 V CB -0.648 31.183 31.823 0.013 0.000 0.654 302 V HN 0.376 nan 8.190 nan 0.000 0.451 303 R N -0.107 120.401 120.500 0.013 0.000 2.083 303 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 303 R C 2.269 178.575 176.300 0.010 0.000 1.137 303 R CA 1.972 58.079 56.100 0.012 0.000 0.951 303 R CB -0.296 30.012 30.300 0.013 0.000 0.851 303 R HN 0.472 nan 8.270 nan 0.000 0.434 304 I N -0.357 120.216 120.570 0.005 0.000 2.252 304 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 304 I C 2.500 178.630 176.117 0.022 0.000 1.102 304 I CA 1.301 62.601 61.300 -0.000 0.000 1.385 304 I CB -0.731 37.257 38.000 -0.019 0.000 1.064 304 I HN 0.378 nan 8.210 nan 0.000 0.414 305 G N 1.376 110.182 108.800 0.009 0.000 2.446 305 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 305 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 305 G C 1.731 176.663 174.900 0.053 0.000 1.168 305 G CA 0.606 45.714 45.100 0.012 0.000 0.771 305 G HN 0.249 nan 8.290 nan 0.000 0.551 306 L N -0.293 120.940 121.223 0.017 0.000 2.046 306 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 306 L C 3.128 180.025 176.870 0.045 0.000 1.077 306 L CA 1.092 55.949 54.840 0.028 0.000 0.747 306 L CB -0.291 41.780 42.059 0.020 0.000 0.896 306 L HN 0.244 nan 8.230 nan 0.000 0.432 307 M N -1.746 117.877 119.600 0.039 0.000 2.159 307 M HA -0.233 4.247 4.480 -0.000 0.000 0.263 307 M C 2.345 178.667 176.300 0.037 0.000 1.063 307 M CA 1.546 56.866 55.300 0.033 0.000 1.110 307 M CB -0.251 32.361 32.600 0.021 0.000 1.374 307 M HN 0.251 nan 8.290 nan 0.000 0.411 308 M N 0.040 119.680 119.600 0.066 0.000 2.175 308 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 308 M C 1.957 178.276 176.300 0.032 0.000 1.063 308 M CA 1.651 56.984 55.300 0.056 0.000 1.119 308 M CB -0.825 31.848 32.600 0.122 0.000 1.377 308 M HN 0.314 nan 8.290 nan 0.000 0.415 309 E N 0.182 120.475 120.200 0.156 0.000 2.058 309 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 309 E C 1.791 178.259 176.600 -0.221 0.000 0.997 309 E CA 1.935 58.339 56.400 0.005 0.000 0.801 309 E CB -0.086 29.637 29.700 0.037 0.000 0.746 309 E HN 0.593 nan 8.360 nan 0.000 0.450 310 E N 0.096 120.263 120.200 -0.055 0.000 2.085 310 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 310 E C 2.112 178.714 176.600 0.003 0.000 0.994 310 E CA 1.815 58.221 56.400 0.011 0.000 0.801 310 E CB -0.143 29.583 29.700 0.045 0.000 0.743 310 E HN 0.342 nan 8.360 nan 0.000 0.453 311 M N 0.108 119.690 119.600 -0.029 0.000 2.279 311 M HA -0.114 4.365 4.480 -0.000 0.000 0.264 311 M C 2.189 178.436 176.300 -0.090 0.000 1.062 311 M CA 1.118 56.389 55.300 -0.049 0.000 1.099 311 M CB -0.230 32.348 32.600 -0.037 0.000 1.394 311 M HN 0.263 nan 8.290 nan 0.000 0.426 312 I N -0.599 119.889 120.570 -0.136 0.000 2.206 312 I HA -0.222 3.947 4.170 -0.000 0.000 0.239 312 I C 2.181 178.308 176.117 0.016 0.000 1.078 312 I CA 1.381 62.586 61.300 -0.158 0.000 1.367 312 I CB -0.404 37.397 38.000 -0.332 0.000 1.078 312 I HN 0.159 nan 8.210 nan 0.000 0.413 313 F N 0.606 120.521 119.950 -0.059 0.000 2.216 313 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 313 F C 2.483 178.289 175.800 0.010 0.000 1.085 313 F CA 0.646 58.630 58.000 -0.025 0.000 1.326 313 F CB -0.340 38.698 39.000 0.064 0.000 1.027 313 F HN 0.216 nan 8.300 nan 0.000 0.497 314 N N 0.861 119.674 118.700 0.187 0.000 2.270 314 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 314 N C 1.960 177.513 175.510 0.071 0.000 1.016 314 N CA 0.538 53.651 53.050 0.105 0.000 0.870 314 N CB 0.050 38.576 38.487 0.064 0.000 0.979 314 N HN 0.337 nan 8.380 nan 0.000 0.431 315 L N 0.717 121.961 121.223 0.034 0.000 2.095 315 L HA -0.030 4.310 4.340 -0.000 0.000 0.204 315 L C 2.326 179.216 176.870 0.033 0.000 1.080 315 L CA 0.942 55.792 54.840 0.016 0.000 0.759 315 L CB -0.326 41.657 42.059 -0.127 0.000 0.914 315 L HN 0.030 nan 8.230 nan 0.000 0.439 316 A N -0.198 122.628 122.820 0.010 0.000 1.902 316 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 316 A C 1.884 179.526 177.584 0.097 0.000 1.181 316 A CA 2.012 54.045 52.037 -0.007 0.000 0.623 316 A CB -0.615 18.274 19.000 -0.184 0.000 0.818 316 A HN 0.486 nan 8.150 nan 0.000 0.443 317 D N -0.714 119.768 120.400 0.137 0.000 2.085 317 D HA -0.074 4.565 4.640 -0.000 0.000 0.199 317 D C 2.147 178.426 176.300 -0.035 0.000 0.981 317 D CA 1.958 56.027 54.000 0.115 0.000 0.834 317 D CB -0.805 40.062 40.800 0.112 0.000 0.992 317 D HN 0.368 nan 8.370 nan 0.000 0.457 318 T N 0.128 114.636 114.554 -0.077 0.000 2.652 318 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 318 T C 1.540 175.944 174.700 -0.494 0.000 1.039 318 T CA 1.583 63.522 62.100 -0.269 0.000 1.153 318 T CB -0.285 68.412 68.868 -0.284 0.000 0.863 318 T HN 0.291 nan 8.240 nan 0.000 0.428 319 H N -0.556 118.348 119.070 -0.276 0.000 2.729 319 H HA 0.410 4.966 4.556 -0.000 0.000 0.263 319 H C 1.176 176.140 175.328 -0.608 0.000 0.961 319 H CA 0.251 56.053 56.048 -0.410 0.000 1.217 319 H CB 0.184 29.763 29.762 -0.304 0.000 1.447 319 H HN 0.185 nan 8.280 nan 0.000 0.496 320 L N 0.151 121.184 121.223 -0.317 0.000 2.872 320 L HA 0.217 4.557 4.340 -0.000 0.000 0.245 320 L C -0.390 176.376 176.870 -0.174 0.000 1.211 320 L CA -0.255 54.409 54.840 -0.293 0.000 1.013 320 L CB -0.353 41.662 42.059 -0.072 0.000 1.326 320 L HN 0.164 nan 8.230 nan 0.000 0.525 321 F N -2.423 117.497 119.950 -0.051 0.000 3.100 321 F HA -0.326 4.201 4.527 -0.000 0.000 0.283 321 F C 1.490 177.319 175.800 0.049 0.000 0.900 321 F CA 0.140 58.112 58.000 -0.047 0.000 1.010 321 F CB -2.336 36.568 39.000 -0.160 0.000 1.029 321 F HN 0.146 nan 8.300 nan 0.000 0.637 322 F N 1.465 121.432 119.950 0.028 0.000 2.408 322 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 322 F C 1.926 177.750 175.800 0.041 0.000 1.090 322 F CA 1.895 59.912 58.000 0.028 0.000 1.427 322 F CB -0.299 38.697 39.000 -0.008 0.000 1.070 322 F HN 0.077 nan 8.300 nan 0.000 0.549 323 N N 0.071 118.747 118.700 -0.041 0.000 2.409 323 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 323 N C 1.000 176.483 175.510 -0.045 0.000 1.032 323 N CA 1.116 54.097 53.050 -0.115 0.000 0.898 323 N CB -0.141 38.341 38.487 -0.008 0.000 0.971 323 N HN 0.346 nan 8.380 nan 0.000 0.441 324 D N -0.106 120.344 120.400 0.083 0.000 2.355 324 D HA 0.146 4.785 4.640 -0.000 0.000 0.206 324 D C 1.690 178.111 176.300 0.202 0.000 1.010 324 D CA 0.193 54.318 54.000 0.208 0.000 0.875 324 D CB 0.583 41.632 40.800 0.416 0.000 0.966 324 D HN 0.212 nan 8.370 nan 0.000 0.512 325 L N 0.307 121.589 121.223 0.098 0.000 2.590 325 L HA 0.190 4.529 4.340 -0.000 0.000 0.227 325 L C 1.977 178.868 176.870 0.035 0.000 1.099 325 L CA 0.068 54.978 54.840 0.117 0.000 0.872 325 L CB 0.183 42.317 42.059 0.125 0.000 1.088 325 L HN -0.115 nan 8.230 nan 0.000 0.479 326 E N 1.599 121.622 120.200 -0.296 0.000 2.394 326 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 326 E C 1.266 177.815 176.600 -0.085 0.000 1.029 326 E CA 1.775 57.901 56.400 -0.457 0.000 0.855 326 E CB 0.167 29.331 29.700 -0.894 0.000 0.770 326 E HN 0.732 nan 8.360 nan 0.000 0.527 327 D N 0.090 120.491 120.400 0.002 0.000 2.178 327 D HA -0.128 4.512 4.640 -0.000 0.000 0.217 327 D C 1.167 177.545 176.300 0.129 0.000 0.992 327 D CA 0.743 54.784 54.000 0.068 0.000 0.895 327 D CB -0.965 39.894 40.800 0.097 0.000 1.031 327 D HN 0.293 nan 8.370 nan 0.000 0.453 328 C N 0.369 119.782 119.300 0.189 0.000 2.641 328 C HA 0.250 4.710 4.460 -0.000 0.000 0.412 328 C C -0.006 175.100 174.990 0.193 0.000 1.312 328 C CA -0.901 58.243 59.018 0.211 0.000 1.838 328 C CB -0.259 27.644 27.740 0.271 0.000 2.682 328 C HN 0.254 nan 8.230 nan 0.000 0.627 329 D N 1.756 122.249 120.400 0.156 0.000 2.930 329 D HA 0.263 4.903 4.640 -0.000 0.000 0.304 329 D C 0.127 176.492 176.300 0.110 0.000 1.298 329 D CA 0.263 54.346 54.000 0.137 0.000 0.949 329 D CB 0.295 41.161 40.800 0.110 0.000 1.013 329 D HN 0.811 nan 8.370 nan 0.000 0.510 330 Q N 0.629 120.493 119.800 0.107 0.000 2.361 330 Q HA 0.138 4.478 4.340 -0.000 0.000 0.276 330 Q C 0.595 176.606 176.000 0.019 0.000 1.022 330 Q CA 0.356 56.159 55.803 0.000 0.000 0.898 330 Q CB 0.852 29.477 28.738 -0.188 0.000 1.246 330 Q HN 0.401 nan 8.270 nan 0.000 0.410 331 I N 1.251 121.832 120.570 0.017 0.000 2.628 331 I HA 0.051 4.221 4.170 -0.000 0.000 0.255 331 I C 0.816 176.971 176.117 0.063 0.000 1.119 331 I CA 0.152 61.504 61.300 0.086 0.000 1.448 331 I CB 0.175 38.261 38.000 0.144 0.000 1.133 331 I HN 0.631 nan 8.210 nan 0.000 0.438 332 H N 0.385 119.364 119.070 -0.151 0.000 2.717 332 H HA 0.180 4.736 4.556 -0.000 0.000 0.366 332 H C 0.763 175.925 175.328 -0.277 0.000 1.132 332 H CA -0.395 55.493 56.048 -0.266 0.000 1.180 332 H CB 2.712 32.292 29.762 -0.302 0.000 1.678 332 H HN -0.078 nan 8.280 nan 0.000 0.537 333 V N 0.823 120.334 119.914 -0.671 0.000 2.453 333 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 333 V C 0.739 176.649 176.094 -0.307 0.000 1.068 333 V CA 1.996 64.033 62.300 -0.440 0.000 1.070 333 V CB -0.229 31.385 31.823 -0.349 0.000 0.664 333 V HN 0.638 nan 8.190 nan 0.000 0.461 334 D N 0.084 120.368 120.400 -0.194 0.000 2.358 334 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 334 D C 0.669 176.967 176.300 -0.003 0.000 1.123 334 D CA 0.276 54.261 54.000 -0.024 0.000 0.833 334 D CB 0.299 41.145 40.800 0.077 0.000 0.946 334 D HN 0.471 nan 8.370 nan 0.000 0.505 335 D N 0.144 120.504 120.400 -0.066 0.000 2.352 335 D HA -0.043 4.597 4.640 -0.000 0.000 0.232 335 D C 1.475 177.736 176.300 -0.067 0.000 1.055 335 D CA 0.339 54.307 54.000 -0.053 0.000 0.891 335 D CB 0.518 41.285 40.800 -0.055 0.000 0.897 335 D HN 0.180 nan 8.370 nan 0.000 0.529 336 V N -3.203 116.663 119.914 -0.080 0.000 3.399 336 V HA 0.159 4.279 4.120 -0.000 0.000 0.357 336 V C 1.533 177.606 176.094 -0.035 0.000 1.480 336 V CA 0.196 62.465 62.300 -0.051 0.000 1.263 336 V CB 0.012 31.800 31.823 -0.058 0.000 1.103 336 V HN 0.001 nan 8.190 nan 0.000 0.533 337 S N 1.461 117.147 115.700 -0.023 0.000 2.419 337 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 337 S C 1.975 176.572 174.600 -0.004 0.000 1.016 337 S CA 1.660 59.857 58.200 -0.004 0.000 0.974 337 S CB -0.661 62.542 63.200 0.006 0.000 0.786 337 S HN 1.230 nan 8.310 nan 0.000 0.492 338 S N 1.746 117.441 115.700 -0.008 0.000 2.474 338 S HA -0.044 4.425 4.470 -0.000 0.000 0.235 338 S C 0.642 175.231 174.600 -0.018 0.000 0.997 338 S CA 0.702 58.898 58.200 -0.007 0.000 0.949 338 S CB -0.498 62.700 63.200 -0.003 0.000 0.766 338 S HN 0.560 nan 8.310 nan 0.000 0.517 339 D N 1.695 122.073 120.400 -0.037 0.000 2.889 339 D HA 0.357 4.996 4.640 -0.000 0.000 0.243 339 D C -0.372 175.847 176.300 -0.136 0.000 1.270 339 D CA 0.081 54.037 54.000 -0.074 0.000 0.838 339 D CB 0.175 40.930 40.800 -0.076 0.000 1.040 339 D HN 0.473 nan 8.370 nan 0.000 0.480 340 D N -0.470 119.889 120.400 -0.068 0.000 2.784 340 D HA 0.297 4.937 4.640 -0.000 0.000 0.256 340 D C 0.116 176.448 176.300 0.053 0.000 1.129 340 D CA -0.507 53.483 54.000 -0.017 0.000 1.102 340 D CB 1.098 41.948 40.800 0.083 0.000 1.330 340 D HN -0.202 nan 8.370 nan 0.000 0.626 341 N N -1.577 117.223 118.700 0.166 0.000 2.036 341 N HA 0.262 5.002 4.740 -0.000 0.000 0.228 341 N C 0.369 175.924 175.510 0.074 0.000 1.368 341 N CA 0.260 53.381 53.050 0.117 0.000 0.846 341 N CB 1.840 40.426 38.487 0.165 0.000 1.145 341 N HN 0.459 nan 8.380 nan 0.000 0.502 342 G N 1.054 109.897 108.800 0.073 0.000 2.175 342 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.265 342 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.265 342 G C 0.108 175.001 174.900 -0.012 0.000 0.979 342 G CA 0.614 45.729 45.100 0.026 0.000 0.663 342 G HN 0.446 nan 8.290 nan 0.000 0.533 343 Q N 0.241 120.021 119.800 -0.034 0.000 2.524 343 Q HA 0.304 4.644 4.340 -0.000 0.000 0.246 343 Q C -0.136 175.765 176.000 -0.165 0.000 1.063 343 Q CA 0.268 56.005 55.803 -0.110 0.000 0.945 343 Q CB 0.305 28.936 28.738 -0.177 0.000 1.292 343 Q HN 0.306 nan 8.270 nan 0.000 0.518 344 D N 1.951 122.266 120.400 -0.141 0.000 2.380 344 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 344 D C 0.112 176.318 176.300 -0.157 0.000 1.154 344 D CA -0.035 53.897 54.000 -0.114 0.000 0.859 344 D CB 0.335 41.100 40.800 -0.058 0.000 1.045 344 D HN 0.520 nan 8.370 nan 0.000 0.495 345 L N 3.031 124.152 121.223 -0.169 0.000 2.629 345 L HA 0.062 4.402 4.340 -0.000 0.000 0.230 345 L C 1.944 178.856 176.870 0.070 0.000 1.151 345 L CA -0.008 54.746 54.840 -0.143 0.000 0.924 345 L CB -0.335 41.620 42.059 -0.173 0.000 1.137 345 L HN 0.426 nan 8.230 nan 0.000 0.457 346 S N -1.514 114.213 115.700 0.044 0.000 2.453 346 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 346 S C 1.377 176.028 174.600 0.085 0.000 1.005 346 S CA 0.860 59.107 58.200 0.078 0.000 0.949 346 S CB -0.422 62.803 63.200 0.042 0.000 0.774 346 S HN 0.477 nan 8.310 nan 0.000 0.510 347 T N -1.473 113.116 114.554 0.058 0.000 3.393 347 T HA 0.436 4.786 4.350 -0.000 0.000 0.255 347 T C -0.802 173.924 174.700 0.042 0.000 1.008 347 T CA -0.758 61.368 62.100 0.043 0.000 1.053 347 T CB -0.619 68.258 68.868 0.015 0.000 1.120 347 T HN 0.391 nan 8.240 nan 0.000 0.538 348 Y N 1.452 121.687 120.300 -0.108 0.000 2.485 348 Y HA 0.605 5.155 4.550 -0.000 0.000 0.345 348 Y C -0.869 174.911 175.900 -0.201 0.000 0.998 348 Y CA -1.426 56.520 58.100 -0.257 0.000 1.059 348 Y CB 1.811 39.952 38.460 -0.533 0.000 1.234 348 Y HN 0.254 nan 8.280 nan 0.000 0.461 349 N N 5.531 123.731 118.700 -0.832 0.000 2.558 349 N HA 0.120 4.860 4.740 -0.000 0.000 0.242 349 N C -0.327 174.829 175.510 -0.590 0.000 0.979 349 N CA -0.087 52.692 53.050 -0.451 0.000 0.931 349 N CB 0.316 38.632 38.487 -0.284 0.000 1.122 349 N HN 0.722 nan 8.380 nan 0.000 0.508 350 F N 1.257 121.141 119.950 -0.110 0.000 2.206 350 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 350 F C 2.636 178.451 175.800 0.025 0.000 1.090 350 F CA 0.783 58.800 58.000 0.029 0.000 1.323 350 F CB -0.352 38.706 39.000 0.095 0.000 1.028 350 F HN 0.509 nan 8.300 nan 0.000 0.492 351 S N -0.173 115.670 115.700 0.238 0.000 2.507 351 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 351 S C 1.351 175.999 174.600 0.079 0.000 0.988 351 S CA 0.563 58.858 58.200 0.158 0.000 0.944 351 S CB -0.522 62.753 63.200 0.124 0.000 0.762 351 S HN 0.221 nan 8.310 nan 0.000 0.526 352 A N 1.356 124.180 122.820 0.006 0.000 2.705 352 A HA 0.502 4.822 4.320 -0.000 0.000 0.294 352 A C 0.245 177.798 177.584 -0.052 0.000 1.039 352 A CA -0.106 51.916 52.037 -0.026 0.000 1.005 352 A CB 0.012 18.977 19.000 -0.057 0.000 1.192 352 A HN 0.531 nan 8.150 nan 0.000 0.513 353 D N -2.753 117.646 120.400 -0.003 0.000 2.535 353 D HA 0.341 4.981 4.640 -0.000 0.000 0.229 353 D C 1.000 177.363 176.300 0.105 0.000 1.238 353 D CA 0.360 54.375 54.000 0.024 0.000 0.824 353 D CB -0.038 40.777 40.800 0.025 0.000 1.045 353 D HN 0.522 nan 8.370 nan 0.000 0.500 354 G N 0.454 109.323 108.800 0.115 0.000 2.233 354 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.270 354 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.270 354 G C -0.015 174.960 174.900 0.126 0.000 1.011 354 G CA 0.266 45.447 45.100 0.135 0.000 0.762 354 G HN 0.500 nan 8.290 nan 0.000 0.511 355 F N 1.884 121.834 119.950 0.001 0.000 2.418 355 F HA 0.593 5.120 4.527 -0.000 0.000 0.341 355 F C 0.857 176.673 175.800 0.027 0.000 1.120 355 F CA 0.514 58.471 58.000 -0.071 0.000 1.232 355 F CB 0.731 39.688 39.000 -0.071 0.000 1.175 355 F HN 0.572 nan 8.300 nan 0.000 0.569 373 G N 0.793 109.627 108.800 0.056 0.000 2.662 373 G HA2 0.274 4.234 3.960 -0.000 0.000 0.212 373 G HA3 0.274 4.234 3.960 -0.000 0.000 0.212 373 G C 1.548 176.539 174.900 0.152 0.000 1.141 373 G CA 1.466 46.618 45.100 0.086 0.000 0.797 373 G HN 0.500 nan 8.290 nan 0.000 0.531 374 V N 1.344 121.310 119.914 0.088 0.000 2.591 374 V HA -0.077 4.042 4.120 -0.000 0.000 0.249 374 V C 2.234 178.348 176.094 0.033 0.000 1.053 374 V CA 1.618 63.950 62.300 0.054 0.000 1.068 374 V CB -0.215 31.620 31.823 0.020 0.000 0.689 374 V HN 0.237 nan 8.190 nan 0.000 0.462 375 D N -0.957 119.480 120.400 0.061 0.000 2.178 375 D HA -0.180 4.460 4.640 -0.000 0.000 0.202 375 D C 1.779 178.127 176.300 0.080 0.000 0.974 375 D CA 1.112 55.134 54.000 0.037 0.000 0.841 375 D CB -0.082 40.759 40.800 0.070 0.000 0.953 375 D HN 0.619 nan 8.370 nan 0.000 0.478 376 W N 1.346 122.642 121.300 -0.006 0.000 2.378 376 W HA -0.115 4.545 4.660 -0.000 0.000 0.313 376 W C 2.185 178.749 176.519 0.074 0.000 1.197 376 W CA 0.921 58.315 57.345 0.082 0.000 1.304 376 W CB -0.176 29.301 29.460 0.028 0.000 1.148 376 W HN -0.212 nan 8.180 nan 0.000 0.494 377 M N 0.371 120.089 119.600 0.196 0.000 2.149 377 M HA -0.185 4.294 4.480 -0.000 0.000 0.261 377 M C 1.873 178.035 176.300 -0.229 0.000 1.064 377 M CA 1.707 57.013 55.300 0.009 0.000 1.102 377 M CB -1.561 31.084 32.600 0.076 0.000 1.369 377 M HN -0.050 nan 8.290 nan 0.000 0.408 378 R N 0.291 120.599 120.500 -0.320 0.000 2.073 378 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 378 R C 2.118 177.781 176.300 -1.062 0.000 1.120 378 R CA 1.116 56.788 56.100 -0.713 0.000 0.967 378 R CB -0.387 29.497 30.300 -0.694 0.000 0.862 378 R HN 0.359 nan 8.270 nan 0.000 0.436 379 K N -0.023 119.978 120.400 -0.665 0.000 2.152 379 K HA -0.139 4.180 4.320 -0.000 0.000 0.206 379 K C 1.801 177.922 176.600 -0.799 0.000 1.048 379 K CA 1.114 57.042 56.287 -0.599 0.000 0.933 379 K CB -0.189 32.110 32.500 -0.335 0.000 0.721 379 K HN 0.040 nan 8.250 nan 0.000 0.447 380 L N 0.626 121.407 121.223 -0.737 0.000 2.049 380 L HA -0.023 4.317 4.340 -0.000 0.000 0.203 380 L C 2.231 178.948 176.870 -0.255 0.000 1.074 380 L CA 1.541 56.025 54.840 -0.594 0.000 0.749 380 L CB -0.578 41.211 42.059 -0.449 0.000 0.907 380 L HN 0.096 nan 8.230 nan 0.000 0.439 381 A N -0.591 122.094 122.820 -0.226 0.000 1.948 381 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 381 A C 2.287 179.907 177.584 0.061 0.000 1.177 381 A CA 2.088 54.088 52.037 -0.062 0.000 0.636 381 A CB -1.244 17.681 19.000 -0.125 0.000 0.815 381 A HN 0.549 nan 8.150 nan 0.000 0.449 382 F N -0.657 119.168 119.950 -0.207 0.000 2.102 382 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 382 F C 2.840 178.556 175.800 -0.140 0.000 1.105 382 F CA 0.783 58.659 58.000 -0.207 0.000 1.239 382 F CB -0.184 38.559 39.000 -0.429 0.000 0.991 382 F HN 0.147 nan 8.300 nan 0.000 0.474 383 R N 0.237 120.650 120.500 -0.145 0.000 2.094 383 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 383 R C 1.941 178.056 176.300 -0.307 0.000 1.137 383 R CA 1.738 57.524 56.100 -0.523 0.000 0.943 383 R CB -1.418 28.429 30.300 -0.755 0.000 0.850 383 R HN 0.374 nan 8.270 nan 0.000 0.433 384 Y N 0.169 120.420 120.300 -0.082 0.000 2.314 384 Y HA -0.082 4.467 4.550 -0.000 0.000 0.293 384 Y C 2.704 178.601 175.900 -0.005 0.000 1.129 384 Y CA 1.256 59.339 58.100 -0.029 0.000 1.201 384 Y CB -0.186 38.241 38.460 -0.055 0.000 0.999 384 Y HN 0.051 nan 8.280 nan 0.000 0.541 385 R N 0.350 120.938 120.500 0.147 0.000 2.115 385 R HA -0.172 4.168 4.340 -0.000 0.000 0.230 385 R C 2.266 178.618 176.300 0.086 0.000 1.111 385 R CA 1.185 57.347 56.100 0.102 0.000 0.976 385 R CB -0.052 30.308 30.300 0.100 0.000 0.870 385 R HN 0.058 nan 8.270 nan 0.000 0.445 386 R N 0.047 120.601 120.500 0.091 0.000 2.066 386 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 386 R C 2.008 178.374 176.300 0.111 0.000 1.131 386 R CA 1.610 57.773 56.100 0.104 0.000 0.955 386 R CB -0.758 29.586 30.300 0.074 0.000 0.851 386 R HN 0.108 nan 8.270 nan 0.000 0.432 387 V N 1.321 121.306 119.914 0.119 0.000 2.287 387 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 387 V C 2.399 178.558 176.094 0.108 0.000 1.053 387 V CA 2.304 64.663 62.300 0.099 0.000 1.027 387 V CB -0.534 31.332 31.823 0.073 0.000 0.646 387 V HN 0.437 nan 8.190 nan 0.000 0.447 388 K N -0.022 120.431 120.400 0.089 0.000 2.032 388 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 388 K C 2.080 178.738 176.600 0.097 0.000 1.048 388 K CA 2.091 58.414 56.287 0.060 0.000 0.927 388 K CB -0.186 32.327 32.500 0.023 0.000 0.712 388 K HN 0.600 nan 8.250 nan 0.000 0.441 389 E N 0.098 120.345 120.200 0.078 0.000 2.110 389 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 389 E C 2.086 178.717 176.600 0.052 0.000 0.988 389 E CA 1.549 57.982 56.400 0.056 0.000 0.804 389 E CB -0.075 29.652 29.700 0.046 0.000 0.745 389 E HN 0.408 nan 8.360 nan 0.000 0.458 390 M N -0.435 119.225 119.600 0.100 0.000 2.200 390 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 390 M C 2.159 178.550 176.300 0.152 0.000 1.066 390 M CA 1.034 56.421 55.300 0.145 0.000 1.127 390 M CB -0.205 32.498 32.600 0.172 0.000 1.379 390 M HN 0.155 nan 8.290 nan 0.000 0.420 391 Y N 1.804 122.118 120.300 0.023 0.000 2.165 391 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 391 Y C 2.098 177.994 175.900 -0.007 0.000 1.155 391 Y CA 1.726 59.833 58.100 0.011 0.000 1.164 391 Y CB -0.135 38.328 38.460 0.005 0.000 0.978 391 Y HN 0.272 nan 8.280 nan 0.000 0.513 392 N N -0.766 118.045 118.700 0.186 0.000 2.250 392 N HA -0.119 4.620 4.740 -0.000 0.000 0.181 392 N C 1.930 177.379 175.510 -0.102 0.000 1.017 392 N CA 1.832 54.923 53.050 0.069 0.000 0.866 392 N CB -0.637 37.903 38.487 0.089 0.000 0.985 392 N HN 0.567 nan 8.380 nan 0.000 0.429 393 T N -2.301 112.124 114.554 -0.216 0.000 2.942 393 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 393 T C 1.317 175.652 174.700 -0.608 0.000 1.062 393 T CA 0.796 62.618 62.100 -0.463 0.000 1.139 393 T CB -0.406 68.041 68.868 -0.701 0.000 0.883 393 T HN 0.261 nan 8.240 nan 0.000 0.468 394 Y N 1.535 121.762 120.300 -0.121 0.000 2.584 394 Y HA 0.390 4.940 4.550 -0.000 0.000 0.254 394 Y C 2.119 177.872 175.900 -0.244 0.000 1.177 394 Y CA -0.967 57.029 58.100 -0.175 0.000 1.216 394 Y CB 0.337 38.675 38.460 -0.204 0.000 1.172 394 Y HN 0.267 nan 8.280 nan 0.000 0.529 395 K N -0.240 120.040 120.400 -0.201 0.000 2.097 395 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 395 K C 0.449 176.958 176.600 -0.152 0.000 1.050 395 K CA 1.490 57.583 56.287 -0.323 0.000 0.938 395 K CB -0.057 32.166 32.500 -0.461 0.000 0.718 395 K HN 0.157 nan 8.250 nan 0.000 0.442 396 N N 0.852 119.499 118.700 -0.088 0.000 2.273 396 N HA 0.014 4.754 4.740 -0.000 0.000 0.231 396 N C -0.693 174.818 175.510 0.001 0.000 1.134 396 N CA 0.107 53.138 53.050 -0.032 0.000 0.856 396 N CB 0.672 39.141 38.487 -0.031 0.000 1.068 396 N HN 0.262 nan 8.380 nan 0.000 0.510 397 N N 0.108 118.816 118.700 0.014 0.000 2.635 397 N HA 0.065 4.805 4.740 -0.000 0.000 0.252 397 N C 0.601 176.129 175.510 0.029 0.000 1.589 397 N CA -0.091 52.995 53.050 0.060 0.000 0.828 397 N CB -0.079 38.469 38.487 0.102 0.000 1.403 397 N HN -0.308 nan 8.380 nan 0.000 0.518 398 V N -0.213 119.640 119.914 -0.101 0.000 2.392 398 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 398 V C 2.404 178.242 176.094 -0.427 0.000 1.059 398 V CA 2.445 64.520 62.300 -0.374 0.000 1.051 398 V CB -0.805 30.565 31.823 -0.755 0.000 0.658 398 V HN 0.594 nan 8.190 nan 0.000 0.455 399 G N 0.089 108.757 108.800 -0.221 0.000 2.422 399 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.218 399 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.218 399 G C 1.622 176.413 174.900 -0.183 0.000 1.146 399 G CA 0.910 45.921 45.100 -0.150 0.000 0.769 399 G HN 0.589 nan 8.290 nan 0.000 0.547 400 G N 0.671 109.385 108.800 -0.143 0.000 2.442 400 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 400 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 400 G C 1.698 176.321 174.900 -0.462 0.000 1.141 400 G CA 1.133 46.143 45.100 -0.150 0.000 0.763 400 G HN 0.425 nan 8.290 nan 0.000 0.554 401 L N 1.348 122.087 121.223 -0.807 0.000 2.034 401 L HA 0.160 4.499 4.340 -0.000 0.000 0.203 401 L C 2.660 179.091 176.870 -0.731 0.000 1.074 401 L CA 1.672 55.854 54.840 -1.097 0.000 0.748 401 L CB -0.512 40.824 42.059 -1.206 0.000 0.905 401 L HN 0.421 nan 8.230 nan 0.000 0.439 402 I N -2.354 117.850 120.570 -0.611 0.000 2.830 402 I HA 0.368 4.538 4.170 -0.000 0.000 0.263 402 I C 1.017 177.022 176.117 -0.187 0.000 1.230 402 I CA 0.452 61.506 61.300 -0.410 0.000 1.480 402 I CB -0.846 36.902 38.000 -0.421 0.000 1.095 402 I HN 0.365 nan 8.210 nan 0.000 0.455 403 G N 0.422 109.114 108.800 -0.180 0.000 2.408 403 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.682 403 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.682 403 G C -0.004 174.856 174.900 -0.066 0.000 1.303 403 G CA -0.160 44.885 45.100 -0.093 0.000 0.966 403 G HN 0.048 nan 8.290 nan 0.000 0.560 404 T N 1.614 116.147 114.554 -0.034 0.000 2.852 404 T HA 0.137 4.487 4.350 -0.000 0.000 0.256 404 T C 0.247 174.947 174.700 0.000 0.000 1.038 404 T CA 2.269 64.361 62.100 -0.013 0.000 1.141 404 T CB -0.468 68.394 68.868 -0.009 0.000 0.869 404 T HN 0.515 nan 8.240 nan 0.000 0.439 405 P HA 0.001 nan 4.420 nan 0.000 0.216 405 P C 1.162 178.471 177.300 0.015 0.000 1.153 405 P CA 1.162 64.266 63.100 0.006 0.000 0.844 405 P CB 0.036 31.737 31.700 0.001 0.000 0.787 406 K N -0.286 120.117 120.400 0.005 0.000 2.211 406 K HA -0.085 4.234 4.320 -0.000 0.000 0.203 406 K C 2.554 179.190 176.600 0.061 0.000 1.050 406 K CA 0.598 56.893 56.287 0.012 0.000 0.945 406 K CB -0.178 32.303 32.500 -0.032 0.000 0.732 406 K HN 0.006 nan 8.250 nan 0.000 0.451 407 R N 1.833 122.367 120.500 0.057 0.000 2.081 407 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 407 R C 1.591 178.023 176.300 0.221 0.000 1.131 407 R CA 1.596 57.799 56.100 0.172 0.000 0.960 407 R CB 0.023 30.386 30.300 0.105 0.000 0.856 407 R HN 0.281 nan 8.270 nan 0.000 0.436 408 E N -0.688 119.574 120.200 0.102 0.000 2.106 408 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 408 E C 1.867 178.492 176.600 0.041 0.000 0.984 408 E CA 1.720 58.151 56.400 0.053 0.000 0.806 408 E CB -0.056 29.658 29.700 0.022 0.000 0.750 408 E HN 0.379 nan 8.360 nan 0.000 0.458 409 T N 0.633 115.224 114.554 0.062 0.000 2.746 409 T HA -0.187 4.162 4.350 -0.000 0.000 0.267 409 T C 1.239 175.981 174.700 0.071 0.000 1.039 409 T CA 1.250 63.379 62.100 0.048 0.000 1.142 409 T CB -0.358 68.539 68.868 0.049 0.000 0.866 409 T HN 0.384 nan 8.240 nan 0.000 0.444 410 W N 1.990 123.240 121.300 -0.083 0.000 2.354 410 W HA -0.047 4.613 4.660 -0.000 0.000 0.315 410 W C 1.704 178.153 176.519 -0.116 0.000 1.206 410 W CA 0.804 58.083 57.345 -0.110 0.000 1.290 410 W CB -0.798 28.591 29.460 -0.119 0.000 1.152 410 W HN 0.167 nan 8.180 nan 0.000 0.489 411 L N 0.264 121.304 121.223 -0.304 0.000 2.017 411 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 411 L C 2.646 179.317 176.870 -0.331 0.000 1.073 411 L CA 1.799 56.335 54.840 -0.507 0.000 0.745 411 L CB -1.264 40.625 42.059 -0.284 0.000 0.894 411 L HN 0.023 nan 8.230 nan 0.000 0.432 412 Q N 0.007 119.699 119.800 -0.181 0.000 2.181 412 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 412 Q C 1.939 177.853 176.000 -0.142 0.000 0.980 412 Q CA 1.619 57.344 55.803 -0.130 0.000 0.862 412 Q CB -0.240 28.456 28.738 -0.071 0.000 0.905 412 Q HN 0.357 nan 8.270 nan 0.000 0.429 413 L N -0.612 120.512 121.223 -0.165 0.000 2.127 413 L HA 0.037 4.377 4.340 -0.000 0.000 0.203 413 L C 1.944 178.677 176.870 -0.229 0.000 1.080 413 L CA 1.331 56.079 54.840 -0.153 0.000 0.768 413 L CB -0.230 41.769 42.059 -0.100 0.000 0.924 413 L HN 0.007 nan 8.230 nan 0.000 0.444 414 R N -0.075 120.200 120.500 -0.376 0.000 2.096 414 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 414 R C 2.125 178.246 176.300 -0.299 0.000 1.127 414 R CA 1.235 57.076 56.100 -0.432 0.000 0.968 414 R CB -0.896 28.990 30.300 -0.690 0.000 0.861 414 R HN 0.511 nan 8.270 nan 0.000 0.440 415 A N 1.466 124.128 122.820 -0.264 0.000 1.873 415 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 415 A C 2.004 179.512 177.584 -0.126 0.000 1.186 415 A CA 1.333 53.261 52.037 -0.182 0.000 0.616 415 A CB -0.369 18.533 19.000 -0.162 0.000 0.823 415 A HN 0.352 nan 8.150 nan 0.000 0.442 416 E N -0.619 119.513 120.200 -0.113 0.000 2.118 416 E HA -0.211 4.138 4.350 -0.000 0.000 0.195 416 E C 1.935 178.495 176.600 -0.067 0.000 0.992 416 E CA 1.256 57.613 56.400 -0.072 0.000 0.804 416 E CB -0.317 29.346 29.700 -0.061 0.000 0.741 416 E HN 0.502 nan 8.360 nan 0.000 0.458 417 L N 1.535 122.697 121.223 -0.102 0.000 2.046 417 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 417 L C 2.110 178.934 176.870 -0.078 0.000 1.077 417 L CA 1.739 56.517 54.840 -0.104 0.000 0.747 417 L CB -0.158 41.810 42.059 -0.151 0.000 0.896 417 L HN -0.061 nan 8.230 nan 0.000 0.432 418 E N -0.101 120.049 120.200 -0.083 0.000 2.153 418 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 418 E C 2.158 178.754 176.600 -0.006 0.000 0.988 418 E CA 1.211 57.582 56.400 -0.048 0.000 0.811 418 E CB -0.308 29.345 29.700 -0.079 0.000 0.746 418 E HN 0.644 nan 8.360 nan 0.000 0.466 419 A N 0.891 123.703 122.820 -0.013 0.000 1.873 419 A HA -0.128 4.191 4.320 -0.000 0.000 0.215 419 A C 2.257 179.878 177.584 0.061 0.000 1.186 419 A CA 1.135 53.181 52.037 0.016 0.000 0.616 419 A CB -0.615 18.385 19.000 -0.000 0.000 0.823 419 A HN 0.260 nan 8.150 nan 0.000 0.442 420 L N 0.474 121.732 121.223 0.058 0.000 2.046 420 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 420 L C 2.425 179.434 176.870 0.232 0.000 1.077 420 L CA 2.663 57.579 54.840 0.125 0.000 0.747 420 L CB -0.545 41.564 42.059 0.084 0.000 0.896 420 L HN 0.522 nan 8.230 nan 0.000 0.432 421 T N -4.839 109.804 114.554 0.148 0.000 3.144 421 T HA 0.097 4.447 4.350 -0.000 0.000 0.249 421 T C 0.288 175.191 174.700 0.338 0.000 1.089 421 T CA 0.222 62.476 62.100 0.256 0.000 0.989 421 T CB -0.484 68.378 68.868 -0.011 0.000 0.992 421 T HN 0.395 nan 8.240 nan 0.000 0.540 422 D N 1.396 121.943 120.400 0.244 0.000 2.705 422 D HA -0.175 4.465 4.640 -0.000 0.000 0.240 422 D C 0.496 176.947 176.300 0.251 0.000 1.137 422 D CA 0.715 54.856 54.000 0.234 0.000 0.677 422 D CB -1.997 38.962 40.800 0.266 0.000 1.049 422 D HN 0.685 nan 8.370 nan 0.000 0.427 423 L N -2.954 118.328 121.223 0.098 0.000 3.898 423 L HA -0.276 4.064 4.340 -0.000 0.000 0.407 423 L C 1.907 178.701 176.870 -0.127 0.000 1.207 423 L CA 0.475 55.250 54.840 -0.108 0.000 0.931 423 L CB -1.403 40.454 42.059 -0.337 0.000 2.014 423 L HN 0.450 nan 8.230 nan 0.000 0.858 424 W N 1.048 122.309 121.300 -0.064 0.000 2.332 424 W HA -0.244 4.416 4.660 -0.000 0.000 0.321 424 W C 1.995 178.467 176.519 -0.078 0.000 1.219 424 W CA 2.265 59.519 57.345 -0.152 0.000 1.277 424 W CB -0.333 28.959 29.460 -0.280 0.000 1.161 424 W HN 0.393 nan 8.180 nan 0.000 0.476 425 L N 1.360 122.773 121.223 0.316 0.000 2.079 425 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 425 L C 2.416 179.327 176.870 0.068 0.000 1.081 425 L CA 2.816 57.785 54.840 0.215 0.000 0.752 425 L CB -1.255 40.901 42.059 0.163 0.000 0.896 425 L HN -0.150 nan 8.230 nan 0.000 0.433 426 T N -1.183 113.350 114.554 -0.035 0.000 2.720 426 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 426 T C 1.749 176.417 174.700 -0.053 0.000 1.037 426 T CA 1.685 63.724 62.100 -0.100 0.000 1.144 426 T CB -0.401 68.340 68.868 -0.212 0.000 0.864 426 T HN 0.473 nan 8.240 nan 0.000 0.444 427 H N 1.316 120.395 119.070 0.015 0.000 2.326 427 H HA -0.000 4.555 4.556 -0.000 0.000 0.301 427 H C 2.822 178.116 175.328 -0.056 0.000 1.081 427 H CA 1.731 57.764 56.048 -0.025 0.000 1.334 427 H CB -0.825 28.922 29.762 -0.026 0.000 1.385 427 H HN 0.468 nan 8.280 nan 0.000 0.504 428 S N 0.767 116.507 115.700 0.066 0.000 2.383 428 S HA -0.078 4.391 4.470 -0.000 0.000 0.227 428 S C 2.354 176.897 174.600 -0.094 0.000 1.026 428 S CA 0.736 58.934 58.200 -0.004 0.000 0.981 428 S CB -0.785 62.451 63.200 0.059 0.000 0.818 428 S HN 0.234 nan 8.310 nan 0.000 0.472 429 L N 0.825 122.015 121.223 -0.055 0.000 2.131 429 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 429 L C 2.750 179.567 176.870 -0.089 0.000 1.092 429 L CA 1.107 55.892 54.840 -0.091 0.000 0.759 429 L CB -0.378 41.652 42.059 -0.048 0.000 0.903 429 L HN 0.255 nan 8.230 nan 0.000 0.435 430 K N 0.058 120.434 120.400 -0.040 0.000 2.026 430 K HA -0.105 4.214 4.320 -0.000 0.000 0.208 430 K C 2.199 178.764 176.600 -0.060 0.000 1.048 430 K CA 1.495 57.763 56.287 -0.031 0.000 0.929 430 K CB -0.531 31.981 32.500 0.019 0.000 0.713 430 K HN 0.263 nan 8.250 nan 0.000 0.439 431 A N 1.620 124.409 122.820 -0.052 0.000 1.908 431 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 431 A C 2.399 179.923 177.584 -0.100 0.000 1.181 431 A CA 1.342 53.351 52.037 -0.047 0.000 0.627 431 A CB -0.700 18.339 19.000 0.066 0.000 0.818 431 A HN 0.174 nan 8.150 nan 0.000 0.445 432 L N -0.319 120.776 121.223 -0.213 0.000 1.994 432 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 432 L C 2.170 178.904 176.870 -0.227 0.000 1.071 432 L CA 1.308 55.953 54.840 -0.326 0.000 0.745 432 L CB -0.611 41.142 42.059 -0.509 0.000 0.892 432 L HN 0.372 nan 8.230 nan 0.000 0.431 433 N N -0.073 118.522 118.700 -0.174 0.000 2.453 433 N HA -0.144 4.595 4.740 -0.000 0.000 0.183 433 N C 1.710 177.159 175.510 -0.100 0.000 1.041 433 N CA 0.864 53.839 53.050 -0.126 0.000 0.900 433 N CB -0.065 38.366 38.487 -0.093 0.000 0.961 433 N HN 0.171 nan 8.380 nan 0.000 0.443 434 L N 1.126 122.285 121.223 -0.107 0.000 2.068 434 L HA 0.107 4.446 4.340 -0.000 0.000 0.204 434 L C 1.941 178.748 176.870 -0.105 0.000 1.076 434 L CA 1.117 55.899 54.840 -0.097 0.000 0.753 434 L CB -0.533 41.463 42.059 -0.106 0.000 0.910 434 L HN 0.006 nan 8.230 nan 0.000 0.439 435 I N -0.361 120.121 120.570 -0.148 0.000 2.394 435 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 435 I C 2.174 178.259 176.117 -0.053 0.000 1.136 435 I CA 1.121 62.336 61.300 -0.142 0.000 1.425 435 I CB -0.400 37.440 38.000 -0.267 0.000 1.079 435 I HN 0.410 nan 8.210 nan 0.000 0.425 436 N N 1.054 119.709 118.700 -0.075 0.000 2.006 436 N HA -0.247 4.493 4.740 -0.000 0.000 0.196 436 N C 2.046 177.541 175.510 -0.025 0.000 1.057 436 N CA 2.401 55.420 53.050 -0.052 0.000 0.853 436 N CB -0.215 38.221 38.487 -0.085 0.000 1.051 436 N HN 0.313 nan 8.380 nan 0.000 0.423 437 S N -0.377 115.303 115.700 -0.034 0.000 2.440 437 S HA -0.125 4.344 4.470 -0.000 0.000 0.240 437 S C 0.830 175.423 174.600 -0.011 0.000 1.014 437 S CA 0.511 58.698 58.200 -0.022 0.000 0.980 437 S CB -0.513 62.669 63.200 -0.029 0.000 0.775 437 S HN 0.269 nan 8.310 nan 0.000 0.499 438 R N 2.716 123.210 120.500 -0.010 0.000 2.449 438 R HA 0.147 4.487 4.340 -0.000 0.000 0.296 438 R C -1.086 175.224 176.300 0.015 0.000 1.047 438 R CA -1.173 54.929 56.100 0.004 0.000 1.018 438 R CB 0.259 30.569 30.300 0.015 0.000 0.962 438 R HN 0.295 nan 8.270 nan 0.000 0.428 439 P HA -0.236 nan 4.420 nan 0.000 0.216 439 P C -0.225 177.089 177.300 0.024 0.000 1.167 439 P CA 1.659 64.769 63.100 0.017 0.000 0.914 439 P CB 0.186 31.893 31.700 0.011 0.000 0.793 440 N N -0.935 117.777 118.700 0.020 0.000 2.610 440 N HA 0.200 4.940 4.740 -0.000 0.000 0.309 440 N C -0.627 174.890 175.510 0.011 0.000 1.536 440 N CA -0.069 52.991 53.050 0.016 0.000 0.954 440 N CB 0.150 38.638 38.487 0.002 0.000 1.310 440 N HN 0.154 nan 8.380 nan 0.000 0.502 441 C N 0.122 119.449 119.300 0.045 0.000 2.698 441 C HA 0.638 5.097 4.460 -0.000 0.000 0.309 441 C C 0.104 175.157 174.990 0.106 0.000 1.186 441 C CA -0.822 58.253 59.018 0.094 0.000 1.474 441 C CB 2.245 30.119 27.740 0.224 0.000 2.020 441 C HN 0.144 nan 8.230 nan 0.000 0.474 442 V N 3.257 123.241 119.914 0.118 0.000 3.007 442 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 442 V C -1.438 174.800 176.094 0.241 0.000 1.120 442 V CA -0.426 61.952 62.300 0.129 0.000 0.980 442 V CB 2.379 34.252 31.823 0.084 0.000 1.033 442 V HN 0.921 nan 8.190 nan 0.000 0.429 443 N N 2.975 121.825 118.700 0.251 0.000 2.400 443 N HA 0.643 5.382 4.740 -0.000 0.000 0.288 443 N C -1.102 174.756 175.510 0.580 0.000 1.024 443 N CA -0.175 53.131 53.050 0.427 0.000 0.894 443 N CB 2.076 40.586 38.487 0.039 0.000 1.173 443 N HN 0.427 nan 8.380 nan 0.000 0.487 444 V N 2.183 122.548 119.914 0.753 0.000 2.823 444 V HA 0.454 4.574 4.120 -0.000 0.000 0.312 444 V C -0.607 175.920 176.094 0.723 0.000 1.072 444 V CA -0.838 61.885 62.300 0.705 0.000 0.937 444 V CB 2.477 34.605 31.823 0.508 0.000 1.013 444 V HN 0.431 nan 8.190 nan 0.000 0.430 445 L N 4.676 126.147 121.223 0.414 0.000 2.341 445 L HA 0.786 5.126 4.340 -0.000 0.000 0.278 445 L C -0.851 176.175 176.870 0.260 0.000 1.005 445 L CA -0.109 54.818 54.840 0.145 0.000 0.818 445 L CB 1.928 43.658 42.059 -0.548 0.000 1.259 445 L HN 0.426 nan 8.230 nan 0.000 0.418 446 V N 4.101 124.183 119.914 0.281 0.000 2.443 446 V HA 0.584 4.704 4.120 -0.000 0.000 0.293 446 V C -0.172 176.045 176.094 0.206 0.000 1.021 446 V CA -0.364 62.103 62.300 0.279 0.000 0.848 446 V CB 1.672 33.715 31.823 0.366 0.000 0.998 446 V HN 0.872 nan 8.190 nan 0.000 0.424 447 T N 2.058 116.701 114.554 0.148 0.000 2.924 447 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 447 T C 0.979 175.744 174.700 0.108 0.000 1.045 447 T CA 0.178 62.346 62.100 0.113 0.000 1.015 447 T CB 1.910 70.815 68.868 0.062 0.000 1.103 447 T HN 0.699 nan 8.240 nan 0.000 0.496 448 T N 1.233 115.855 114.554 0.112 0.000 3.100 448 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 448 T C 0.920 175.698 174.700 0.129 0.000 1.118 448 T CA 0.073 62.238 62.100 0.110 0.000 1.058 448 T CB -0.202 68.735 68.868 0.114 0.000 0.953 448 T HN 0.622 nan 8.240 nan 0.000 0.515 449 T N 2.900 117.535 114.554 0.136 0.000 2.868 449 T HA 0.216 4.565 4.350 -0.000 0.000 0.292 449 T C 0.354 175.133 174.700 0.131 0.000 1.028 449 T CA -0.543 61.647 62.100 0.149 0.000 1.059 449 T CB 0.800 69.739 68.868 0.118 0.000 0.991 449 T HN 0.281 nan 8.240 nan 0.000 0.531 450 Q N 0.668 120.560 119.800 0.153 0.000 2.394 450 Q HA 0.148 4.488 4.340 -0.000 0.000 0.248 450 Q C 1.213 177.293 176.000 0.134 0.000 0.992 450 Q CA -0.639 55.262 55.803 0.164 0.000 0.888 450 Q CB 0.581 29.459 28.738 0.233 0.000 1.257 450 Q HN 0.459 nan 8.270 nan 0.000 0.462 451 L N 2.543 123.850 121.223 0.140 0.000 2.021 451 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 451 L C 1.749 178.683 176.870 0.107 0.000 1.074 451 L CA 1.924 56.831 54.840 0.112 0.000 0.760 451 L CB -0.371 41.761 42.059 0.121 0.000 0.889 451 L HN 0.747 nan 8.230 nan 0.000 0.433 452 I N -0.372 120.295 120.570 0.161 0.000 2.252 452 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 452 I C -0.090 175.982 176.117 -0.076 0.000 1.102 452 I CA 1.387 62.741 61.300 0.091 0.000 1.385 452 I CB -2.604 35.519 38.000 0.206 0.000 1.064 452 I HN 0.261 nan 8.210 nan 0.000 0.414 453 P HA -0.020 nan 4.420 nan 0.000 0.219 453 P C 1.694 178.941 177.300 -0.088 0.000 1.150 453 P CA 1.506 64.482 63.100 -0.207 0.000 0.814 453 P CB 0.073 31.688 31.700 -0.142 0.000 0.787 454 A N -0.328 122.471 122.820 -0.035 0.000 1.902 454 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 454 A C 2.173 179.734 177.584 -0.038 0.000 1.181 454 A CA 1.368 53.380 52.037 -0.042 0.000 0.623 454 A CB -1.663 17.329 19.000 -0.013 0.000 0.818 454 A HN 0.098 nan 8.150 nan 0.000 0.443 455 L N -0.816 120.403 121.223 -0.007 0.000 2.083 455 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 455 L C 3.116 180.017 176.870 0.051 0.000 1.083 455 L CA 0.978 55.853 54.840 0.058 0.000 0.752 455 L CB -0.627 41.473 42.059 0.068 0.000 0.899 455 L HN 0.469 nan 8.230 nan 0.000 0.433 456 A N 0.384 123.186 122.820 -0.029 0.000 1.865 456 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 456 A C 2.340 179.874 177.584 -0.083 0.000 1.191 456 A CA 1.808 53.798 52.037 -0.078 0.000 0.623 456 A CB -0.385 18.546 19.000 -0.115 0.000 0.826 456 A HN 0.312 nan 8.150 nan 0.000 0.444 457 K N -0.466 119.874 120.400 -0.100 0.000 2.009 457 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 457 K C 1.931 178.555 176.600 0.039 0.000 1.049 457 K CA 1.505 57.742 56.287 -0.084 0.000 0.929 457 K CB -0.635 31.720 32.500 -0.243 0.000 0.714 457 K HN 0.296 nan 8.250 nan 0.000 0.440 458 V N 2.318 122.240 119.914 0.013 0.000 2.278 458 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 458 V C 2.351 178.504 176.094 0.099 0.000 1.062 458 V CA 1.846 64.195 62.300 0.082 0.000 1.038 458 V CB -0.563 31.346 31.823 0.143 0.000 0.646 458 V HN 0.269 nan 8.190 nan 0.000 0.447 459 L N -0.894 120.343 121.223 0.024 0.000 2.017 459 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 459 L C 2.312 179.160 176.870 -0.036 0.000 1.073 459 L CA 1.524 56.312 54.840 -0.087 0.000 0.745 459 L CB -0.554 41.395 42.059 -0.185 0.000 0.894 459 L HN 0.278 nan 8.230 nan 0.000 0.432 460 L N -1.768 119.436 121.223 -0.031 0.000 2.456 460 L HA -0.181 4.158 4.340 -0.000 0.000 0.224 460 L C 1.351 178.356 176.870 0.225 0.000 1.148 460 L CA 0.842 55.711 54.840 0.048 0.000 0.825 460 L CB -0.257 41.763 42.059 -0.064 0.000 0.937 460 L HN 0.258 nan 8.230 nan 0.000 0.450 461 Y N -0.565 119.791 120.300 0.093 0.000 2.584 461 Y HA 0.284 4.834 4.550 -0.000 0.000 0.254 461 Y C 1.615 177.556 175.900 0.068 0.000 1.177 461 Y CA 0.110 58.244 58.100 0.058 0.000 1.216 461 Y CB 0.655 39.101 38.460 -0.023 0.000 1.172 461 Y HN 0.154 nan 8.280 nan 0.000 0.529 462 G N 0.655 109.584 108.800 0.216 0.000 2.160 462 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 462 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 462 G C 0.773 175.737 174.900 0.107 0.000 1.008 462 G CA 0.724 45.909 45.100 0.142 0.000 0.724 462 G HN 0.468 nan 8.290 nan 0.000 0.514 463 L N -0.019 121.292 121.223 0.147 0.000 2.529 463 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 463 L C 2.870 179.879 176.870 0.232 0.000 1.113 463 L CA 0.777 55.740 54.840 0.205 0.000 0.861 463 L CB -0.287 41.945 42.059 0.289 0.000 1.012 463 L HN 0.297 nan 8.230 nan 0.000 0.461 464 G N -0.338 108.511 108.800 0.082 0.000 2.469 464 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.220 464 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.220 464 G C 1.774 176.686 174.900 0.020 0.000 1.136 464 G CA 1.209 46.257 45.100 -0.087 0.000 0.759 464 G HN 0.354 nan 8.290 nan 0.000 0.562 465 S N -0.018 115.686 115.700 0.005 0.000 2.335 465 S HA -0.124 4.345 4.470 -0.000 0.000 0.216 465 S C 2.511 177.127 174.600 0.026 0.000 1.032 465 S CA 1.807 60.012 58.200 0.009 0.000 1.000 465 S CB -0.497 62.695 63.200 -0.015 0.000 0.928 465 S HN 0.237 nan 8.310 nan 0.000 0.434 466 V N 0.240 120.135 119.914 -0.032 0.000 2.867 466 V HA 0.094 4.214 4.120 -0.000 0.000 0.260 466 V C 0.543 176.472 176.094 -0.275 0.000 1.099 466 V CA 0.901 63.089 62.300 -0.188 0.000 1.122 466 V CB -1.267 30.343 31.823 -0.356 0.000 0.708 466 V HN 0.425 nan 8.190 nan 0.000 0.490 467 F N 2.219 122.229 119.950 0.099 0.000 2.427 467 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 467 F C -2.289 173.634 175.800 0.205 0.000 1.125 467 F CA -2.680 55.407 58.000 0.146 0.000 0.989 467 F CB 2.030 41.118 39.000 0.146 0.000 1.165 467 F HN -0.096 nan 8.300 nan 0.000 0.442 468 P HA 0.103 nan 4.420 nan 0.000 0.275 468 P C 1.028 178.399 177.300 0.118 0.000 1.227 468 P CA -0.022 63.223 63.100 0.242 0.000 0.781 468 P CB 1.648 33.465 31.700 0.195 0.000 0.906 469 I N 2.240 122.726 120.570 -0.140 0.000 2.502 469 I HA -0.229 3.941 4.170 -0.000 0.000 0.258 469 I C 1.503 177.431 176.117 -0.316 0.000 1.172 469 I CA 1.385 62.379 61.300 -0.511 0.000 1.430 469 I CB 0.026 37.544 38.000 -0.803 0.000 1.086 469 I HN 0.355 nan 8.210 nan 0.000 0.440 470 E N -0.332 119.800 120.200 -0.113 0.000 2.403 470 E HA -0.002 4.347 4.350 -0.000 0.000 0.188 470 E C -0.004 176.745 176.600 0.248 0.000 1.056 470 E CA 0.083 56.501 56.400 0.030 0.000 0.892 470 E CB -0.374 29.415 29.700 0.149 0.000 1.049 470 E HN 0.453 nan 8.360 nan 0.000 0.465 471 N N 0.608 119.422 118.700 0.190 0.000 2.291 471 N HA 0.316 5.055 4.740 -0.000 0.000 0.244 471 N C -0.934 174.785 175.510 0.348 0.000 1.216 471 N CA -0.082 53.206 53.050 0.397 0.000 0.879 471 N CB 0.806 39.585 38.487 0.487 0.000 1.167 471 N HN 0.143 nan 8.380 nan 0.000 0.515 472 I N 0.758 121.374 120.570 0.077 0.000 2.466 472 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 472 I C -1.256 174.855 176.117 -0.010 0.000 1.026 472 I CA -0.814 60.507 61.300 0.034 0.000 1.078 472 I CB 1.196 39.116 38.000 -0.134 0.000 1.249 472 I HN -0.089 nan 8.210 nan 0.000 0.429 473 Y N 3.457 123.827 120.300 0.118 0.000 2.425 473 Y HA 0.420 4.970 4.550 -0.000 0.000 0.344 473 Y C 0.287 176.239 175.900 0.087 0.000 0.969 473 Y CA -0.903 57.277 58.100 0.134 0.000 1.052 473 Y CB 2.211 40.770 38.460 0.166 0.000 1.215 473 Y HN 0.412 nan 8.280 nan 0.000 0.451 474 S N 1.464 117.292 115.700 0.214 0.000 2.499 474 S HA 0.658 5.128 4.470 -0.000 0.000 0.279 474 S C 0.431 175.113 174.600 0.136 0.000 1.219 474 S CA -0.199 58.090 58.200 0.147 0.000 1.062 474 S CB 0.645 63.915 63.200 0.116 0.000 0.978 474 S HN 0.822 nan 8.310 nan 0.000 0.489 475 A N 3.761 126.641 122.820 0.099 0.000 2.507 475 A HA 0.224 4.544 4.320 -0.000 0.000 0.270 475 A C 1.674 179.285 177.584 0.045 0.000 1.318 475 A CA 0.357 52.423 52.037 0.049 0.000 0.924 475 A CB -0.839 18.158 19.000 -0.004 0.000 1.061 475 A HN 0.949 nan 8.150 nan 0.000 0.516 476 T N -1.930 112.668 114.554 0.072 0.000 2.857 476 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 476 T C 1.790 176.526 174.700 0.060 0.000 1.048 476 T CA 1.493 63.637 62.100 0.073 0.000 1.139 476 T CB -0.159 68.768 68.868 0.099 0.000 0.874 476 T HN 0.470 nan 8.240 nan 0.000 0.455 477 K N 1.362 121.799 120.400 0.061 0.000 2.137 477 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 477 K C 1.844 178.464 176.600 0.033 0.000 1.052 477 K CA 1.532 57.850 56.287 0.052 0.000 0.961 477 K CB 0.117 32.654 32.500 0.062 0.000 0.741 477 K HN 0.565 nan 8.250 nan 0.000 0.452 478 T N -3.329 111.239 114.554 0.023 0.000 3.058 478 T HA 0.351 4.701 4.350 -0.000 0.000 0.278 478 T C 0.393 175.075 174.700 -0.031 0.000 0.974 478 T CA 0.033 62.135 62.100 0.002 0.000 0.893 478 T CB 0.976 69.849 68.868 0.008 0.000 1.138 478 T HN 0.360 nan 8.240 nan 0.000 0.529 479 G N 1.754 110.529 108.800 -0.043 0.000 2.663 479 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 479 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 479 G C 0.113 174.895 174.900 -0.197 0.000 1.246 479 G CA -0.311 44.730 45.100 -0.099 0.000 0.795 479 G HN 0.183 nan 8.290 nan 0.000 0.627 480 K N -0.112 120.101 120.400 -0.312 0.000 2.148 480 K HA -0.060 4.259 4.320 -0.000 0.000 0.204 480 K C 2.142 178.068 176.600 -1.122 0.000 1.050 480 K CA 1.349 57.242 56.287 -0.655 0.000 0.942 480 K CB 0.048 32.161 32.500 -0.646 0.000 0.724 480 K HN 0.587 nan 8.250 nan 0.000 0.446 481 E N 0.945 120.728 120.200 -0.695 0.000 2.106 481 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 481 E C 2.044 178.507 176.600 -0.229 0.000 0.984 481 E CA 0.802 56.896 56.400 -0.510 0.000 0.806 481 E CB 0.111 29.639 29.700 -0.287 0.000 0.750 481 E HN 0.094 nan 8.360 nan 0.000 0.458 482 S N -0.271 115.326 115.700 -0.172 0.000 2.356 482 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 482 S C 2.226 176.800 174.600 -0.043 0.000 1.032 482 S CA 1.443 59.609 58.200 -0.057 0.000 1.005 482 S CB -0.454 62.719 63.200 -0.045 0.000 0.867 482 S HN 0.484 nan 8.310 nan 0.000 0.449 483 C N 0.927 120.163 119.300 -0.107 0.000 2.425 483 C HA 0.048 4.508 4.460 -0.000 0.000 0.277 483 C C 2.280 177.278 174.990 0.013 0.000 1.280 483 C CA 0.449 59.424 59.018 -0.071 0.000 1.744 483 C CB -1.887 25.814 27.740 -0.064 0.000 1.989 483 C HN 0.687 nan 8.230 nan 0.000 0.491 484 F N 0.753 120.651 119.950 -0.086 0.000 2.161 484 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 484 F C 2.727 178.486 175.800 -0.069 0.000 1.089 484 F CA 1.412 59.361 58.000 -0.085 0.000 1.282 484 F CB -0.420 38.527 39.000 -0.089 0.000 1.010 484 F HN 0.381 nan 8.300 nan 0.000 0.485 485 E N 0.922 121.248 120.200 0.209 0.000 2.072 485 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 485 E C 2.310 178.909 176.600 -0.003 0.000 0.985 485 E CA 0.747 57.209 56.400 0.103 0.000 0.801 485 E CB -0.098 29.675 29.700 0.121 0.000 0.750 485 E HN 0.287 nan 8.360 nan 0.000 0.452 486 R N 0.569 121.064 120.500 -0.009 0.000 2.091 486 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 486 R C 2.344 178.616 176.300 -0.048 0.000 1.136 486 R CA 1.506 57.590 56.100 -0.028 0.000 0.959 486 R CB -0.268 30.024 30.300 -0.014 0.000 0.856 486 R HN 0.210 nan 8.270 nan 0.000 0.437 487 I N 0.411 120.926 120.570 -0.091 0.000 2.315 487 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 487 I C 2.325 178.530 176.117 0.146 0.000 1.117 487 I CA 1.287 62.608 61.300 0.035 0.000 1.404 487 I CB -0.133 37.879 38.000 0.019 0.000 1.071 487 I HN 0.296 nan 8.210 nan 0.000 0.419 488 M N -0.408 119.110 119.600 -0.138 0.000 2.229 488 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 488 M C 2.210 178.504 176.300 -0.010 0.000 1.063 488 M CA 1.418 56.527 55.300 -0.319 0.000 1.114 488 M CB -0.278 32.043 32.600 -0.464 0.000 1.387 488 M HN 0.217 nan 8.290 nan 0.000 0.420 489 Q N -0.146 119.643 119.800 -0.018 0.000 2.230 489 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 489 Q C 1.977 177.974 176.000 -0.006 0.000 0.963 489 Q CA 1.108 56.907 55.803 -0.006 0.000 0.866 489 Q CB -0.339 28.384 28.738 -0.024 0.000 0.931 489 Q HN 0.550 nan 8.270 nan 0.000 0.452 490 R N -0.450 120.029 120.500 -0.034 0.000 2.115 490 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 490 R C 1.152 177.257 176.300 -0.325 0.000 1.100 490 R CA 0.933 56.902 56.100 -0.219 0.000 0.980 490 R CB 0.099 30.177 30.300 -0.370 0.000 0.875 490 R HN 0.125 nan 8.270 nan 0.000 0.445 491 F N -0.324 119.722 119.950 0.161 0.000 2.717 491 F HA 0.400 4.927 4.527 -0.000 0.000 0.297 491 F C 0.960 176.853 175.800 0.155 0.000 1.113 491 F CA 0.501 58.604 58.000 0.173 0.000 1.319 491 F CB 1.086 40.222 39.000 0.227 0.000 1.097 491 F HN 0.250 nan 8.300 nan 0.000 0.595 492 G N 0.733 109.722 108.800 0.315 0.000 2.662 492 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 492 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 492 G C 0.210 175.257 174.900 0.245 0.000 1.271 492 G CA -0.819 44.405 45.100 0.208 0.000 0.816 492 G HN 0.204 nan 8.290 nan 0.000 0.608 493 R N -0.022 120.565 120.500 0.144 0.000 2.280 493 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 493 R C 2.407 178.771 176.300 0.107 0.000 1.043 493 R CA 1.326 57.502 56.100 0.127 0.000 1.006 493 R CB 0.008 30.346 30.300 0.063 0.000 0.885 493 R HN 0.535 nan 8.270 nan 0.000 0.467 494 K N 0.826 121.276 120.400 0.083 0.000 2.076 494 K HA 0.076 4.395 4.320 -0.000 0.000 0.204 494 K C 0.978 177.569 176.600 -0.015 0.000 1.051 494 K CA 0.607 56.914 56.287 0.033 0.000 0.949 494 K CB 0.105 32.620 32.500 0.025 0.000 0.726 494 K HN 0.075 nan 8.250 nan 0.000 0.443 495 A N 1.629 124.421 122.820 -0.047 0.000 2.406 495 A HA 0.254 4.574 4.320 -0.000 0.000 0.243 495 A C 0.078 177.440 177.584 -0.370 0.000 1.082 495 A CA -0.377 51.506 52.037 -0.257 0.000 0.786 495 A CB 0.320 19.075 19.000 -0.408 0.000 1.029 495 A HN 0.108 nan 8.150 nan 0.000 0.495 496 V N -0.479 119.155 119.914 -0.467 0.000 2.435 496 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 496 V C -1.199 174.513 176.094 -0.637 0.000 1.030 496 V CA -0.819 61.262 62.300 -0.365 0.000 0.881 496 V CB 0.756 32.441 31.823 -0.230 0.000 0.983 496 V HN 0.609 nan 8.190 nan 0.000 0.445 497 Y N 3.377 123.548 120.300 -0.215 0.000 2.335 497 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 497 Y C 0.269 175.999 175.900 -0.284 0.000 0.987 497 Y CA -0.873 57.061 58.100 -0.276 0.000 1.140 497 Y CB 1.856 40.197 38.460 -0.199 0.000 1.173 497 Y HN 0.549 nan 8.280 nan 0.000 0.486 498 V N 5.305 125.023 119.914 -0.325 0.000 2.311 498 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 498 V C -0.179 175.825 176.094 -0.149 0.000 1.022 498 V CA -0.924 61.237 62.300 -0.231 0.000 0.830 498 V CB 0.852 32.433 31.823 -0.403 0.000 1.012 498 V HN 0.530 nan 8.190 nan 0.000 0.452 499 V N 6.974 126.865 119.914 -0.038 0.000 2.498 499 V HA 0.426 4.545 4.120 -0.000 0.000 0.279 499 V C 0.032 176.187 176.094 0.102 0.000 1.048 499 V CA -0.125 62.171 62.300 -0.008 0.000 0.967 499 V CB 1.274 33.108 31.823 0.019 0.000 0.988 499 V HN 0.679 nan 8.190 nan 0.000 0.473 500 I N 4.414 124.990 120.570 0.010 0.000 2.439 500 I HA 0.789 4.958 4.170 -0.000 0.000 0.283 500 I C 0.422 176.657 176.117 0.197 0.000 1.023 500 I CA -0.100 61.169 61.300 -0.050 0.000 1.100 500 I CB 1.736 39.498 38.000 -0.396 0.000 1.238 500 I HN 0.766 nan 8.210 nan 0.000 0.445 501 G N 3.883 112.835 108.800 0.254 0.000 2.646 501 G HA2 0.277 4.237 3.960 -0.000 0.000 0.291 501 G HA3 0.277 4.237 3.960 -0.000 0.000 0.291 501 G C -0.381 174.754 174.900 0.393 0.000 1.445 501 G CA -0.426 44.922 45.100 0.413 0.000 0.814 501 G HN 0.588 nan 8.290 nan 0.000 0.495 502 D N -0.561 120.057 120.400 0.363 0.000 2.338 502 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 502 D C 1.181 177.664 176.300 0.304 0.000 0.997 502 D CA 0.626 54.819 54.000 0.321 0.000 0.880 502 D CB 0.502 41.478 40.800 0.293 0.000 0.980 502 D HN 0.601 nan 8.370 nan 0.000 0.509 503 G N 0.911 109.885 108.800 0.290 0.000 2.537 503 G HA2 0.378 4.338 3.960 -0.000 0.000 0.297 503 G HA3 0.378 4.338 3.960 -0.000 0.000 0.297 503 G C 1.148 176.143 174.900 0.158 0.000 1.310 503 G CA 0.082 45.305 45.100 0.205 0.000 1.027 503 G HN 0.079 nan 8.290 nan 0.000 0.505 504 V N -2.806 117.154 119.914 0.077 0.000 2.878 504 V HA 0.129 4.248 4.120 -0.000 0.000 0.250 504 V C 2.008 178.073 176.094 -0.048 0.000 1.075 504 V CA 1.906 64.205 62.300 -0.001 0.000 1.096 504 V CB -0.442 31.385 31.823 0.006 0.000 0.724 504 V HN 0.774 nan 8.190 nan 0.000 0.467 505 E N 0.917 121.108 120.200 -0.015 0.000 2.077 505 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 505 E C 2.129 178.696 176.600 -0.055 0.000 0.989 505 E CA 1.752 58.119 56.400 -0.055 0.000 0.800 505 E CB 0.001 29.670 29.700 -0.052 0.000 0.746 505 E HN 0.779 nan 8.360 nan 0.000 0.452 506 E N 0.575 120.797 120.200 0.037 0.000 2.051 506 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 506 E C 1.873 178.330 176.600 -0.239 0.000 0.991 506 E CA 1.430 57.935 56.400 0.175 0.000 0.799 506 E CB -0.102 29.806 29.700 0.346 0.000 0.748 506 E HN 0.269 nan 8.360 nan 0.000 0.449 507 E N 1.014 120.859 120.200 -0.592 0.000 2.012 507 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 507 E C 2.065 178.390 176.600 -0.459 0.000 1.007 507 E CA 1.755 57.571 56.400 -0.973 0.000 0.816 507 E CB -0.037 29.336 29.700 -0.544 0.000 0.762 507 E HN 0.235 nan 8.360 nan 0.000 0.451 508 Q N -0.592 119.064 119.800 -0.239 0.000 2.170 508 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 508 Q C 2.189 178.114 176.000 -0.124 0.000 0.976 508 Q CA 1.156 56.873 55.803 -0.144 0.000 0.858 508 Q CB -0.176 28.502 28.738 -0.099 0.000 0.907 508 Q HN 0.478 nan 8.270 nan 0.000 0.433 509 G N 0.558 109.297 108.800 -0.101 0.000 2.408 509 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 509 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 509 G C 1.439 176.332 174.900 -0.012 0.000 1.150 509 G CA 0.707 45.770 45.100 -0.063 0.000 0.776 509 G HN 0.411 nan 8.290 nan 0.000 0.542 510 A N 0.610 123.438 122.820 0.012 0.000 1.970 510 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 510 A C 2.269 179.831 177.584 -0.037 0.000 1.170 510 A CA 1.545 53.549 52.037 -0.055 0.000 0.645 510 A CB -0.188 18.774 19.000 -0.063 0.000 0.816 510 A HN 0.342 nan 8.150 nan 0.000 0.447 511 K N -0.157 120.202 120.400 -0.069 0.000 2.097 511 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 511 K C 2.094 178.697 176.600 0.006 0.000 1.050 511 K CA 1.454 57.724 56.287 -0.029 0.000 0.938 511 K CB -0.118 32.349 32.500 -0.054 0.000 0.718 511 K HN 0.464 nan 8.250 nan 0.000 0.442 512 K N 0.746 121.137 120.400 -0.015 0.000 2.147 512 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 512 K C 0.964 177.707 176.600 0.238 0.000 1.049 512 K CA 1.337 57.663 56.287 0.064 0.000 0.936 512 K CB 0.050 32.563 32.500 0.022 0.000 0.722 512 K HN 0.384 nan 8.250 nan 0.000 0.446 513 H N -0.500 118.582 119.070 0.019 0.000 2.520 513 H HA 0.217 4.772 4.556 -0.000 0.000 0.284 513 H C -0.492 174.839 175.328 0.004 0.000 1.037 513 H CA -0.245 55.806 56.048 0.006 0.000 1.168 513 H CB 0.097 29.858 29.762 -0.001 0.000 1.497 513 H HN 0.338 nan 8.280 nan 0.000 0.547 514 N N 1.104 119.876 118.700 0.120 0.000 2.725 514 N HA -0.175 4.564 4.740 -0.000 0.000 0.249 514 N C -0.726 174.828 175.510 0.072 0.000 1.103 514 N CA -0.022 53.072 53.050 0.073 0.000 0.707 514 N CB -0.752 37.769 38.487 0.057 0.000 1.043 514 N HN 0.378 nan 8.380 nan 0.000 0.553 515 M N 1.198 120.843 119.600 0.075 0.000 2.180 515 M HA 0.305 4.785 4.480 -0.000 0.000 0.358 515 M C -2.009 174.335 176.300 0.073 0.000 1.233 515 M CA -1.527 53.812 55.300 0.065 0.000 1.114 515 M CB 0.604 33.216 32.600 0.020 0.000 1.594 515 M HN -0.151 nan 8.290 nan 0.000 0.467 516 P HA 0.051 nan 4.420 nan 0.000 0.268 516 P C -1.324 176.099 177.300 0.205 0.000 1.204 516 P CA 0.181 63.346 63.100 0.107 0.000 0.768 516 P CB 0.358 32.111 31.700 0.087 0.000 0.842 517 F N 3.371 123.332 119.950 0.017 0.000 2.520 517 F HA 0.527 5.053 4.527 -0.000 0.000 0.322 517 F C -1.567 174.233 175.800 0.000 0.000 1.103 517 F CA -0.957 57.069 58.000 0.044 0.000 0.926 517 F CB 1.237 40.244 39.000 0.011 0.000 1.154 517 F HN 0.220 nan 8.300 nan 0.000 0.453 518 W N 7.022 127.822 121.300 -0.833 0.000 2.296 518 W HA 0.494 5.153 4.660 -0.000 0.000 0.316 518 W C -0.147 175.771 176.519 -1.002 0.000 1.022 518 W CA -0.762 56.188 57.345 -0.658 0.000 1.324 518 W CB 1.039 30.298 29.460 -0.335 0.000 1.227 518 W HN 0.405 nan 8.180 nan 0.000 0.409 519 R N 4.309 124.415 120.500 -0.658 0.000 2.316 519 R HA 0.362 4.702 4.340 -0.000 0.000 0.314 519 R C -0.471 175.821 176.300 -0.013 0.000 1.069 519 R CA -0.048 55.865 56.100 -0.311 0.000 0.959 519 R CB 0.274 30.575 30.300 0.002 0.000 0.987 519 R HN 0.548 nan 8.270 nan 0.000 0.446 520 I N 4.758 125.387 120.570 0.098 0.000 2.442 520 I HA 0.093 4.263 4.170 -0.000 0.000 0.279 520 I C 0.474 176.747 176.117 0.260 0.000 1.081 520 I CA -0.198 61.220 61.300 0.197 0.000 1.197 520 I CB 1.674 39.823 38.000 0.249 0.000 1.394 520 I HN 0.702 nan 8.210 nan 0.000 0.488 521 S N 2.677 118.511 115.700 0.224 0.000 2.501 521 S HA 0.053 4.522 4.470 -0.000 0.000 0.220 521 S C 0.550 175.334 174.600 0.307 0.000 0.997 521 S CA -0.239 58.100 58.200 0.233 0.000 0.919 521 S CB -0.168 63.128 63.200 0.160 0.000 0.778 521 S HN 0.820 nan 8.310 nan 0.000 0.523 522 C N -1.595 117.913 119.300 0.347 0.000 3.284 522 C HA 0.549 5.008 4.460 -0.000 0.000 0.348 522 C C 1.108 176.330 174.990 0.386 0.000 1.448 522 C CA -0.845 58.471 59.018 0.495 0.000 1.223 522 C CB 0.326 28.280 27.740 0.356 0.000 1.588 522 C HN 0.233 nan 8.230 nan 0.000 0.451 523 H N 0.764 120.018 119.070 0.307 0.000 2.352 523 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 523 H C 2.117 177.350 175.328 -0.159 0.000 1.097 523 H CA 3.084 59.002 56.048 -0.216 0.000 1.311 523 H CB -0.419 29.354 29.762 0.018 0.000 1.377 523 H HN 0.880 nan 8.280 nan 0.000 0.504 524 A N 0.667 123.570 122.820 0.138 0.000 1.940 524 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 524 A C 2.135 179.734 177.584 0.025 0.000 1.176 524 A CA 1.873 53.924 52.037 0.023 0.000 0.631 524 A CB -0.314 18.708 19.000 0.037 0.000 0.814 524 A HN 0.429 nan 8.150 nan 0.000 0.446 525 D N -0.273 120.173 120.400 0.076 0.000 2.178 525 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 525 D C 1.858 178.208 176.300 0.083 0.000 0.974 525 D CA 0.696 54.757 54.000 0.102 0.000 0.841 525 D CB -0.360 40.522 40.800 0.137 0.000 0.953 525 D HN 0.445 nan 8.370 nan 0.000 0.478 526 L N 0.816 122.040 121.223 0.001 0.000 2.056 526 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 526 L C 1.949 178.778 176.870 -0.068 0.000 1.078 526 L CA 1.459 56.261 54.840 -0.062 0.000 0.749 526 L CB -0.051 41.804 42.059 -0.341 0.000 0.901 526 L HN -0.013 nan 8.230 nan 0.000 0.433 527 E N -0.155 119.982 120.200 -0.106 0.000 2.152 527 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 527 E C 2.114 178.675 176.600 -0.066 0.000 0.983 527 E CA 0.911 57.212 56.400 -0.165 0.000 0.818 527 E CB -0.051 29.479 29.700 -0.283 0.000 0.758 527 E HN 0.605 nan 8.360 nan 0.000 0.467 528 A N 1.449 124.266 122.820 -0.006 0.000 1.898 528 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 528 A C 2.180 179.822 177.584 0.098 0.000 1.181 528 A CA 0.919 52.999 52.037 0.072 0.000 0.620 528 A CB -0.462 18.610 19.000 0.119 0.000 0.819 528 A HN 0.219 nan 8.150 nan 0.000 0.442 529 L N 0.041 121.291 121.223 0.044 0.000 1.994 529 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 529 L C 2.478 179.240 176.870 -0.179 0.000 1.071 529 L CA 2.508 57.251 54.840 -0.162 0.000 0.745 529 L CB -0.625 41.344 42.059 -0.151 0.000 0.892 529 L HN 0.476 nan 8.230 nan 0.000 0.431 530 R N -1.459 118.990 120.500 -0.084 0.000 2.117 530 R HA -0.271 4.069 4.340 -0.000 0.000 0.243 530 R C 2.556 178.820 176.300 -0.059 0.000 1.143 530 R CA 1.894 57.952 56.100 -0.070 0.000 0.968 530 R CB -0.698 29.574 30.300 -0.047 0.000 0.863 530 R HN 0.698 nan 8.270 nan 0.000 0.444 531 H N -0.303 118.699 119.070 -0.113 0.000 2.428 531 H HA -0.012 4.544 4.556 -0.000 0.000 0.296 531 H C 1.613 176.885 175.328 -0.092 0.000 1.062 531 H CA 1.361 57.352 56.048 -0.096 0.000 1.350 531 H CB 0.151 29.857 29.762 -0.093 0.000 1.403 531 H HN 0.400 nan 8.280 nan 0.000 0.533 532 A N 1.207 123.899 122.820 -0.213 0.000 1.930 532 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 532 A C 2.678 180.163 177.584 -0.164 0.000 1.175 532 A CA 0.897 52.814 52.037 -0.200 0.000 0.627 532 A CB -0.668 18.250 19.000 -0.135 0.000 0.815 532 A HN 0.411 nan 8.150 nan 0.000 0.443 533 L N -0.689 120.408 121.223 -0.210 0.000 2.109 533 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 533 L C 2.611 179.397 176.870 -0.140 0.000 1.086 533 L CA 0.946 55.678 54.840 -0.181 0.000 0.760 533 L CB -0.512 41.409 42.059 -0.229 0.000 0.910 533 L HN 0.347 nan 8.230 nan 0.000 0.437 534 E N 0.631 120.736 120.200 -0.159 0.000 2.038 534 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 534 E C 2.140 178.663 176.600 -0.129 0.000 1.000 534 E CA 1.355 57.678 56.400 -0.129 0.000 0.803 534 E CB -0.299 29.327 29.700 -0.122 0.000 0.750 534 E HN 0.495 nan 8.360 nan 0.000 0.448 535 L N 0.285 121.387 121.223 -0.202 0.000 2.610 535 L HA -0.019 4.321 4.340 -0.000 0.000 0.232 535 L C 0.404 177.253 176.870 -0.035 0.000 1.149 535 L CA 0.390 55.152 54.840 -0.129 0.000 0.872 535 L CB -0.486 41.453 42.059 -0.200 0.000 0.992 535 L HN 0.153 nan 8.230 nan 0.000 0.447 536 E N -2.824 117.357 120.200 -0.031 0.000 3.799 536 E HA -0.371 3.979 4.350 -0.000 0.000 0.320 536 E C 1.004 177.637 176.600 0.055 0.000 0.760 536 E CA 1.047 57.449 56.400 0.003 0.000 1.153 536 E CB -1.674 28.027 29.700 0.000 0.000 1.589 536 E HN 0.607 nan 8.360 nan 0.000 0.448 537 Y N 0.519 120.779 120.300 -0.067 0.000 2.241 537 Y HA -0.037 4.513 4.550 -0.000 0.000 0.286 537 Y C 0.949 176.858 175.900 0.015 0.000 1.166 537 Y CA 1.747 59.838 58.100 -0.016 0.000 1.203 537 Y CB 0.230 38.683 38.460 -0.010 0.000 0.977 537 Y HN 0.215 nan 8.280 nan 0.000 0.529 538 L N 0.000 121.288 121.223 0.108 0.000 2.949 538 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 538 L CA 0.000 54.858 54.840 0.030 0.000 0.813 538 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502