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 2way_1_C DATA FIRST_RESID 297 DATA SEQUENCE GVTQYYAYVT ERQKVHCLNT LFSRLQINQS IIFCNSSQRV ELLAKKISQL DATA SEQUENCE GYSCFYIHAK MRQEHRNRVF HDFRNGLCRN LVCTDLXXXX XXXQAVNVVI DATA SEQUENCE NFDFPKLAET YLHRIGXXXX XXXLGLAINL ITYDDRFNLK SIEEQLGTEI DATA SEQUENCE KPIPSNIDKS LYVAEY 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 297 G HA2 0.000 nan 3.960 nan 0.000 0.244 297 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 297 G C 0.000 174.918 174.900 0.030 0.000 0.946 297 G CA 0.000 45.118 45.100 0.031 0.000 0.502 298 V N 1.847 121.771 119.914 0.016 0.000 2.364 298 V HA 0.494 4.616 4.120 0.004 0.000 0.272 298 V C 0.439 176.508 176.094 -0.040 0.000 1.036 298 V CA -0.150 62.150 62.300 0.001 0.000 0.880 298 V CB 1.236 33.057 31.823 -0.003 0.000 0.991 298 V HN 0.247 nan 8.190 nan 0.000 0.460 299 T N 5.864 120.367 114.554 -0.085 0.000 2.806 299 T HA 0.401 4.753 4.350 0.004 0.000 0.290 299 T C -0.231 174.247 174.700 -0.370 0.000 0.966 299 T CA -0.309 61.652 62.100 -0.231 0.000 1.060 299 T CB 0.717 69.433 68.868 -0.254 0.000 0.927 299 T HN 0.704 nan 8.240 nan 0.000 0.485 300 Q N 2.343 121.902 119.800 -0.402 0.000 2.341 300 Q HA 0.479 4.821 4.340 0.004 0.000 0.268 300 Q C -1.394 174.449 176.000 -0.263 0.000 1.013 300 Q CA -0.718 54.954 55.803 -0.217 0.000 0.798 300 Q CB 1.565 30.324 28.738 0.035 0.000 1.253 300 Q HN 0.590 nan 8.270 nan 0.000 0.457 301 Y N 0.914 121.286 120.300 0.118 0.000 2.598 301 Y HA 0.488 5.040 4.550 0.003 0.000 0.340 301 Y C -0.624 175.373 175.900 0.161 0.000 1.038 301 Y CA -1.477 56.679 58.100 0.094 0.000 1.100 301 Y CB 1.283 39.736 38.460 -0.012 0.000 1.281 301 Y HN 0.527 nan 8.280 nan 0.000 0.488 302 Y N -0.275 120.144 120.300 0.198 0.000 2.425 302 Y HA 0.943 5.495 4.550 0.003 0.000 0.344 302 Y C -1.228 174.703 175.900 0.052 0.000 0.969 302 Y CA -1.833 56.314 58.100 0.078 0.000 1.052 302 Y CB 1.289 39.736 38.460 -0.021 0.000 1.215 302 Y HN 0.699 nan 8.280 nan 0.000 0.451 303 A N 4.005 126.817 122.820 -0.013 0.000 2.330 303 A HA 0.549 4.871 4.320 0.004 0.000 0.327 303 A C -2.137 175.485 177.584 0.063 0.000 1.155 303 A CA -0.734 51.249 52.037 -0.089 0.000 0.803 303 A CB 0.520 19.474 19.000 -0.076 0.000 1.208 303 A HN 0.853 nan 8.150 nan 0.000 0.477 304 Y N 3.030 123.299 120.300 -0.051 0.000 2.326 304 Y HA 0.523 5.076 4.550 0.006 0.000 0.337 304 Y C -0.123 175.760 175.900 -0.027 0.000 1.023 304 Y CA -0.126 57.987 58.100 0.021 0.000 1.143 304 Y CB 1.228 39.732 38.460 0.072 0.000 1.183 304 Y HN 0.843 nan 8.280 nan 0.000 0.485 305 V N 1.936 121.492 119.914 -0.596 0.000 3.188 305 V HA 0.677 4.799 4.120 0.004 0.000 0.305 305 V C -0.277 175.521 176.094 -0.493 0.000 1.232 305 V CA -0.639 61.422 62.300 -0.397 0.000 1.043 305 V CB 1.234 32.911 31.823 -0.243 0.000 1.068 305 V HN 0.816 nan 8.190 nan 0.000 0.439 306 T N -1.720 112.660 114.554 -0.289 0.000 2.824 306 T HA 0.444 4.796 4.350 0.004 0.000 0.277 306 T C 0.839 175.442 174.700 -0.162 0.000 0.975 306 T CA 0.651 62.628 62.100 -0.205 0.000 0.966 306 T CB 1.416 70.214 68.868 -0.116 0.000 1.054 306 T HN 1.020 nan 8.240 nan 0.000 0.533 307 E N 0.124 120.255 120.200 -0.115 0.000 2.110 307 E HA -0.123 4.229 4.350 0.004 0.000 0.193 307 E C 2.149 178.718 176.600 -0.050 0.000 0.988 307 E CA 1.363 57.707 56.400 -0.093 0.000 0.804 307 E CB -0.158 29.514 29.700 -0.046 0.000 0.745 307 E HN 0.617 nan 8.360 nan 0.000 0.458 308 R N -0.441 120.040 120.500 -0.032 0.000 2.276 308 R HA 0.061 4.403 4.340 0.004 0.000 0.203 308 R C 1.744 178.051 176.300 0.013 0.000 1.017 308 R CA 0.841 56.940 56.100 -0.001 0.000 1.010 308 R CB 0.093 30.393 30.300 0.000 0.000 0.900 308 R HN 0.310 nan 8.270 nan 0.000 0.469 309 Q N -0.369 119.422 119.800 -0.014 0.000 2.319 309 Q HA 0.062 4.404 4.340 0.004 0.000 0.202 309 Q C 1.231 177.237 176.000 0.009 0.000 0.896 309 Q CA 0.196 56.010 55.803 0.018 0.000 0.942 309 Q CB 0.539 29.264 28.738 -0.022 0.000 1.083 309 Q HN 0.182 nan 8.270 nan 0.000 0.510 310 K N 0.281 120.660 120.400 -0.035 0.000 2.026 310 K HA -0.125 4.197 4.320 0.004 0.000 0.208 310 K C 1.967 178.663 176.600 0.160 0.000 1.048 310 K CA 1.351 57.594 56.287 -0.074 0.000 0.929 310 K CB -0.054 32.197 32.500 -0.415 0.000 0.713 310 K HN 0.028 nan 8.250 nan 0.000 0.439 311 V N 0.942 120.992 119.914 0.226 0.000 2.287 311 V HA -0.297 3.825 4.120 0.004 0.000 0.248 311 V C 2.280 178.461 176.094 0.144 0.000 1.053 311 V CA 1.925 64.340 62.300 0.191 0.000 1.027 311 V CB -0.646 31.264 31.823 0.145 0.000 0.646 311 V HN 0.443 nan 8.190 nan 0.000 0.447 312 H N -1.296 117.788 119.070 0.024 0.000 2.321 312 H HA -0.264 4.295 4.556 0.005 0.000 0.300 312 H C 2.545 177.862 175.328 -0.017 0.000 1.087 312 H CA 1.899 57.952 56.048 0.007 0.000 1.319 312 H CB -0.015 29.749 29.762 0.002 0.000 1.379 312 H HN 0.530 nan 8.280 nan 0.000 0.501 313 C N 0.669 119.954 119.300 -0.026 0.000 2.393 313 C HA -0.184 4.279 4.460 0.004 0.000 0.276 313 C C 2.818 177.742 174.990 -0.110 0.000 1.215 313 C CA 1.315 60.259 59.018 -0.124 0.000 1.743 313 C CB -1.410 26.268 27.740 -0.104 0.000 2.044 313 C HN 0.669 nan 8.230 nan 0.000 0.464 314 L N 2.048 123.213 121.223 -0.096 0.000 1.989 314 L HA -0.134 4.208 4.340 0.004 0.000 0.211 314 L C 2.200 178.776 176.870 -0.490 0.000 1.071 314 L CA 2.737 57.398 54.840 -0.299 0.000 0.749 314 L CB -1.460 40.433 42.059 -0.276 0.000 0.890 314 L HN 0.546 nan 8.230 nan 0.000 0.431 315 N N -1.626 116.935 118.700 -0.232 0.000 2.137 315 N HA -0.198 4.544 4.740 0.004 0.000 0.190 315 N C 1.604 177.145 175.510 0.052 0.000 1.017 315 N CA 2.035 55.072 53.050 -0.022 0.000 0.859 315 N CB -0.161 38.440 38.487 0.190 0.000 1.002 315 N HN 0.481 nan 8.380 nan 0.000 0.428 316 T N 0.321 114.877 114.554 0.003 0.000 2.857 316 T HA 0.022 4.374 4.350 0.004 0.000 0.266 316 T C 1.821 176.524 174.700 0.005 0.000 1.048 316 T CA 0.717 62.819 62.100 0.005 0.000 1.139 316 T CB -0.174 68.642 68.868 -0.086 0.000 0.874 316 T HN 0.174 nan 8.240 nan 0.000 0.455 317 L N -0.001 121.194 121.223 -0.046 0.000 2.083 317 L HA -0.055 4.288 4.340 0.004 0.000 0.209 317 L C 2.314 179.273 176.870 0.149 0.000 1.083 317 L CA 1.078 55.922 54.840 0.007 0.000 0.752 317 L CB -0.612 41.429 42.059 -0.031 0.000 0.899 317 L HN 0.189 nan 8.230 nan 0.000 0.433 318 F N 0.131 120.030 119.950 -0.085 0.000 2.293 318 F HA -0.138 4.391 4.527 0.004 0.000 0.300 318 F C 2.667 178.425 175.800 -0.070 0.000 1.086 318 F CA 0.874 58.769 58.000 -0.175 0.000 1.375 318 F CB -0.779 37.937 39.000 -0.474 0.000 1.045 318 F HN 0.011 nan 8.300 nan 0.000 0.516 319 S N -1.040 114.780 115.700 0.199 0.000 2.439 319 S HA 0.035 4.508 4.470 0.004 0.000 0.224 319 S C 2.003 176.668 174.600 0.107 0.000 1.029 319 S CA 0.312 58.605 58.200 0.153 0.000 0.946 319 S CB 0.257 63.547 63.200 0.150 0.000 0.797 319 S HN 0.285 nan 8.310 nan 0.000 0.504 320 R N 0.096 120.652 120.500 0.094 0.000 2.225 320 R HA 0.301 4.643 4.340 0.004 0.000 0.194 320 R C -0.055 176.299 176.300 0.091 0.000 0.957 320 R CA 0.178 56.319 56.100 0.069 0.000 1.042 320 R CB 0.111 30.431 30.300 0.034 0.000 1.004 320 R HN 0.300 nan 8.270 nan 0.000 0.509 321 L N 1.687 122.978 121.223 0.114 0.000 2.334 321 L HA 0.253 4.596 4.340 0.004 0.000 0.277 321 L C 0.365 177.364 176.870 0.214 0.000 1.075 321 L CA -0.330 54.618 54.840 0.181 0.000 0.804 321 L CB 1.175 43.293 42.059 0.098 0.000 1.174 321 L HN -0.034 nan 8.230 nan 0.000 0.438 322 Q N 3.513 123.485 119.800 0.288 0.000 2.348 322 Q HA 0.336 4.678 4.340 0.004 0.000 0.251 322 Q C -0.974 175.139 176.000 0.188 0.000 1.113 322 Q CA -0.111 55.776 55.803 0.140 0.000 0.902 322 Q CB 0.301 29.021 28.738 -0.029 0.000 1.333 322 Q HN 0.484 nan 8.270 nan 0.000 0.457 323 I N 3.707 124.348 120.570 0.118 0.000 2.354 323 I HA 0.141 4.313 4.170 0.004 0.000 0.292 323 I C 0.865 176.996 176.117 0.025 0.000 0.989 323 I CA -0.588 60.768 61.300 0.093 0.000 1.188 323 I CB 1.312 39.334 38.000 0.035 0.000 1.342 323 I HN 0.632 nan 8.210 nan 0.000 0.457 324 N N 4.799 123.515 118.700 0.026 0.000 2.124 324 N HA 0.003 4.745 4.740 0.004 0.000 0.188 324 N C 0.029 175.507 175.510 -0.054 0.000 1.045 324 N CA 1.542 54.580 53.050 -0.021 0.000 0.846 324 N CB 0.399 38.874 38.487 -0.020 0.000 1.020 324 N HN 0.636 nan 8.380 nan 0.000 0.432 325 Q N -0.839 118.942 119.800 -0.031 0.000 2.389 325 Q HA 0.437 4.780 4.340 0.004 0.000 0.277 325 Q C -1.377 174.687 176.000 0.105 0.000 1.082 325 Q CA -0.860 54.938 55.803 -0.009 0.000 0.810 325 Q CB 2.357 31.001 28.738 -0.157 0.000 1.374 325 Q HN 0.336 nan 8.270 nan 0.000 0.422 326 S N 1.151 116.949 115.700 0.163 0.000 2.566 326 S HA 0.771 5.244 4.470 0.004 0.000 0.298 326 S C -0.585 174.121 174.600 0.177 0.000 1.083 326 S CA -0.697 57.604 58.200 0.169 0.000 0.978 326 S CB 1.125 64.406 63.200 0.135 0.000 1.073 326 S HN 0.539 nan 8.310 nan 0.000 0.491 327 I N 1.744 122.378 120.570 0.108 0.000 2.474 327 I HA 0.469 4.641 4.170 0.004 0.000 0.294 327 I C -1.238 174.833 176.117 -0.078 0.000 1.005 327 I CA -0.998 60.251 61.300 -0.086 0.000 1.113 327 I CB 1.822 39.755 38.000 -0.110 0.000 1.289 327 I HN 0.607 nan 8.210 nan 0.000 0.436 328 I N 5.869 126.332 120.570 -0.179 0.000 2.418 328 I HA 0.348 4.520 4.170 0.004 0.000 0.287 328 I C -0.842 175.200 176.117 -0.126 0.000 1.008 328 I CA -0.192 61.089 61.300 -0.032 0.000 1.104 328 I CB 1.306 39.321 38.000 0.024 0.000 1.264 328 I HN 0.247 nan 8.210 nan 0.000 0.438 329 F N 4.555 124.576 119.950 0.118 0.000 2.404 329 F HA 0.585 5.114 4.527 0.003 0.000 0.339 329 F C 0.395 176.298 175.800 0.172 0.000 1.105 329 F CA -0.265 57.803 58.000 0.113 0.000 1.087 329 F CB 1.202 40.256 39.000 0.089 0.000 1.143 329 F HN 0.406 nan 8.300 nan 0.000 0.491 330 C N 1.389 120.883 119.300 0.324 0.000 2.871 330 C HA 0.355 4.817 4.460 0.004 0.000 0.351 330 C C 1.138 176.270 174.990 0.236 0.000 1.338 330 C CA -0.782 58.416 59.018 0.300 0.000 1.686 330 C CB 1.806 29.674 27.740 0.213 0.000 2.135 330 C HN 0.788 nan 8.230 nan 0.000 0.476 331 N N 0.379 119.188 118.700 0.182 0.000 2.325 331 N HA 0.078 4.820 4.740 0.004 0.000 0.182 331 N C 0.170 175.733 175.510 0.088 0.000 1.088 331 N CA 0.369 53.493 53.050 0.124 0.000 0.879 331 N CB 0.179 38.727 38.487 0.102 0.000 0.983 331 N HN 0.852 nan 8.380 nan 0.000 0.471 332 S N -2.095 113.650 115.700 0.075 0.000 2.638 332 S HA 0.363 4.835 4.470 0.004 0.000 0.274 332 S C 0.994 175.585 174.600 -0.013 0.000 1.157 332 S CA -0.294 57.922 58.200 0.027 0.000 0.826 332 S CB 1.348 64.552 63.200 0.007 0.000 1.139 332 S HN 0.030 nan 8.310 nan 0.000 0.474 333 S N 0.216 115.849 115.700 -0.112 0.000 2.383 333 S HA -0.210 4.262 4.470 0.004 0.000 0.227 333 S C 1.769 176.172 174.600 -0.328 0.000 1.026 333 S CA 1.327 59.306 58.200 -0.368 0.000 0.981 333 S CB -0.879 61.924 63.200 -0.662 0.000 0.818 333 S HN 0.780 nan 8.310 nan 0.000 0.472 334 Q N 1.191 120.876 119.800 -0.192 0.000 2.050 334 Q HA -0.079 4.264 4.340 0.004 0.000 0.202 334 Q C 2.457 178.404 176.000 -0.090 0.000 0.980 334 Q CA 1.302 57.030 55.803 -0.125 0.000 0.840 334 Q CB -0.089 28.606 28.738 -0.071 0.000 0.898 334 Q HN 0.587 nan 8.270 nan 0.000 0.424 335 R N -0.655 119.818 120.500 -0.045 0.000 2.115 335 R HA -0.086 4.256 4.340 0.004 0.000 0.230 335 R C 2.288 178.555 176.300 -0.055 0.000 1.111 335 R CA 1.168 57.263 56.100 -0.008 0.000 0.976 335 R CB -0.098 30.244 30.300 0.070 0.000 0.870 335 R HN 0.167 nan 8.270 nan 0.000 0.445 336 V N 1.356 121.237 119.914 -0.054 0.000 2.307 336 V HA -0.234 3.889 4.120 0.004 0.000 0.245 336 V C 2.019 177.986 176.094 -0.212 0.000 1.045 336 V CA 1.836 64.099 62.300 -0.062 0.000 1.024 336 V CB -0.380 31.492 31.823 0.082 0.000 0.651 336 V HN 0.354 nan 8.190 nan 0.000 0.449 337 E N 0.141 120.165 120.200 -0.293 0.000 2.051 337 E HA -0.190 4.162 4.350 0.004 0.000 0.192 337 E C 2.241 178.661 176.600 -0.299 0.000 0.991 337 E CA 1.359 57.448 56.400 -0.518 0.000 0.799 337 E CB -0.257 29.203 29.700 -0.399 0.000 0.748 337 E HN 0.499 nan 8.360 nan 0.000 0.449 338 L N 0.583 121.704 121.223 -0.170 0.000 2.017 338 L HA -0.204 4.138 4.340 0.004 0.000 0.208 338 L C 2.612 179.419 176.870 -0.105 0.000 1.073 338 L CA 0.537 55.316 54.840 -0.102 0.000 0.745 338 L CB -0.485 41.542 42.059 -0.054 0.000 0.894 338 L HN 0.162 nan 8.230 nan 0.000 0.432 339 L N 0.429 121.562 121.223 -0.151 0.000 2.042 339 L HA -0.166 4.176 4.340 0.004 0.000 0.210 339 L C 2.661 179.450 176.870 -0.135 0.000 1.076 339 L CA 2.071 56.780 54.840 -0.217 0.000 0.749 339 L CB -0.833 40.958 42.059 -0.447 0.000 0.893 339 L HN 0.172 nan 8.230 nan 0.000 0.432 340 A N -0.843 121.906 122.820 -0.119 0.000 1.933 340 A HA -0.268 4.054 4.320 0.004 0.000 0.218 340 A C 2.442 180.043 177.584 0.028 0.000 1.175 340 A CA 1.934 53.965 52.037 -0.011 0.000 0.628 340 A CB -0.603 18.404 19.000 0.012 0.000 0.814 340 A HN 0.496 nan 8.150 nan 0.000 0.444 341 K N -0.053 120.329 120.400 -0.029 0.000 2.020 341 K HA -0.217 4.105 4.320 0.004 0.000 0.212 341 K C 2.051 178.669 176.600 0.029 0.000 1.050 341 K CA 2.020 58.311 56.287 0.006 0.000 0.929 341 K CB -0.190 32.296 32.500 -0.023 0.000 0.714 341 K HN 0.471 nan 8.250 nan 0.000 0.443 342 K N 0.385 120.793 120.400 0.014 0.000 2.057 342 K HA -0.100 4.222 4.320 0.004 0.000 0.207 342 K C 2.101 178.757 176.600 0.095 0.000 1.049 342 K CA 1.610 57.921 56.287 0.039 0.000 0.931 342 K CB -0.169 32.345 32.500 0.023 0.000 0.714 342 K HN 0.179 nan 8.250 nan 0.000 0.440 343 I N 1.318 121.964 120.570 0.127 0.000 2.264 343 I HA -0.323 3.849 4.170 0.004 0.000 0.248 343 I C 2.487 178.770 176.117 0.276 0.000 1.111 343 I CA 1.567 63.038 61.300 0.284 0.000 1.382 343 I CB -0.368 37.808 38.000 0.295 0.000 1.060 343 I HN 0.251 nan 8.210 nan 0.000 0.418 344 S N -0.151 115.645 115.700 0.160 0.000 2.425 344 S HA -0.115 4.357 4.470 0.004 0.000 0.225 344 S C 1.863 176.495 174.600 0.052 0.000 1.024 344 S CA 0.254 58.520 58.200 0.111 0.000 0.951 344 S CB -0.297 62.968 63.200 0.109 0.000 0.796 344 S HN 0.461 nan 8.310 nan 0.000 0.498 345 Q N 0.908 120.738 119.800 0.051 0.000 2.170 345 Q HA 0.142 4.484 4.340 0.004 0.000 0.203 345 Q C 2.031 178.029 176.000 -0.003 0.000 0.976 345 Q CA 1.181 56.997 55.803 0.021 0.000 0.858 345 Q CB -0.503 28.250 28.738 0.025 0.000 0.907 345 Q HN 0.529 nan 8.270 nan 0.000 0.433 346 L N -0.953 120.280 121.223 0.017 0.000 2.275 346 L HA -0.075 4.267 4.340 0.004 0.000 0.215 346 L C 1.242 177.933 176.870 -0.298 0.000 1.119 346 L CA 0.927 55.740 54.840 -0.044 0.000 0.790 346 L CB -0.129 42.017 42.059 0.144 0.000 0.919 346 L HN 0.530 nan 8.230 nan 0.000 0.443 347 G N -2.204 106.434 108.800 -0.270 0.000 2.159 347 G HA2 -0.228 3.734 3.960 0.004 0.000 0.170 347 G HA3 -0.228 3.734 3.960 0.004 0.000 0.170 347 G C -0.202 174.467 174.900 -0.385 0.000 1.007 347 G CA -0.612 44.293 45.100 -0.325 0.000 0.672 347 G HN 0.174 nan 8.290 nan 0.000 0.507 348 Y N 1.687 122.018 120.300 0.052 0.000 2.453 348 Y HA 0.652 5.203 4.550 0.003 0.000 0.326 348 Y C 1.105 176.997 175.900 -0.013 0.000 1.186 348 Y CA -0.519 57.581 58.100 -0.002 0.000 1.200 348 Y CB 1.329 39.771 38.460 -0.029 0.000 1.247 348 Y HN 0.304 nan 8.280 nan 0.000 0.482 349 S N 0.241 116.008 115.700 0.111 0.000 2.584 349 S HA 0.562 5.034 4.470 0.004 0.000 0.273 349 S C -0.597 174.012 174.600 0.015 0.000 1.311 349 S CA -0.662 57.551 58.200 0.023 0.000 1.034 349 S CB 1.109 64.276 63.200 -0.055 0.000 0.939 349 S HN 0.771 nan 8.310 nan 0.000 0.513 350 C N 3.773 123.094 119.300 0.034 0.000 2.832 350 C HA 0.637 5.099 4.460 0.004 0.000 0.383 350 C C -1.508 173.638 174.990 0.260 0.000 1.046 350 C CA -0.701 58.372 59.018 0.091 0.000 1.242 350 C CB -0.110 27.727 27.740 0.162 0.000 1.693 350 C HN 0.846 nan 8.230 nan 0.000 0.497 351 F N 4.282 124.239 119.950 0.011 0.000 2.450 351 F HA 0.743 5.271 4.527 0.003 0.000 0.328 351 F C 0.162 175.962 175.800 -0.001 0.000 1.068 351 F CA -0.759 57.212 58.000 -0.048 0.000 1.007 351 F CB 1.170 40.095 39.000 -0.125 0.000 1.251 351 F HN 0.695 nan 8.300 nan 0.000 0.492 352 Y N 0.680 121.029 120.300 0.081 0.000 2.534 352 Y HA 0.810 5.364 4.550 0.008 0.000 0.345 352 Y C -1.246 174.603 175.900 -0.085 0.000 1.031 352 Y CA -1.905 56.186 58.100 -0.014 0.000 1.022 352 Y CB 1.387 39.860 38.460 0.022 0.000 1.292 352 Y HN 0.558 nan 8.280 nan 0.000 0.459 353 I N 0.611 121.215 120.570 0.056 0.000 3.074 353 I HA 0.930 5.102 4.170 0.004 0.000 0.310 353 I C -1.427 174.729 176.117 0.066 0.000 1.153 353 I CA -1.096 60.158 61.300 -0.077 0.000 0.993 353 I CB 2.835 40.778 38.000 -0.095 0.000 1.237 353 I HN 1.032 nan 8.210 nan 0.000 0.443 354 H N 1.785 120.930 119.070 0.124 0.000 2.883 354 H HA 0.713 5.271 4.556 0.004 0.000 0.277 354 H C -0.292 175.084 175.328 0.080 0.000 1.451 354 H CA -0.372 55.740 56.048 0.107 0.000 1.157 354 H CB 1.102 30.939 29.762 0.126 0.000 1.851 354 H HN 0.622 nan 8.280 nan 0.000 0.566 355 A N -0.428 122.573 122.820 0.302 0.000 2.169 355 A HA 0.079 4.402 4.320 0.004 0.000 0.212 355 A C 0.689 178.393 177.584 0.201 0.000 1.153 355 A CA 0.398 52.541 52.037 0.176 0.000 0.756 355 A CB -0.451 18.620 19.000 0.118 0.000 0.813 355 A HN 0.484 nan 8.150 nan 0.000 0.471 356 K N 0.288 120.919 120.400 0.386 0.000 2.997 356 K HA 0.464 4.786 4.320 0.004 0.000 0.249 356 K C -0.833 175.929 176.600 0.270 0.000 1.284 356 K CA 0.206 56.671 56.287 0.296 0.000 1.245 356 K CB -0.065 32.574 32.500 0.231 0.000 1.670 356 K HN 0.461 nan 8.250 nan 0.000 0.385 357 M N -0.182 119.501 119.600 0.139 0.000 2.569 357 M HA 0.364 4.846 4.480 0.004 0.000 0.279 357 M C -0.580 175.754 176.300 0.056 0.000 1.253 357 M CA -0.939 54.403 55.300 0.069 0.000 0.867 357 M CB 2.342 34.959 32.600 0.028 0.000 1.727 357 M HN 0.028 nan 8.290 nan 0.000 0.467 358 R N 1.063 121.588 120.500 0.043 0.000 2.522 358 R HA -0.006 4.337 4.340 0.004 0.000 0.284 358 R C 0.854 177.183 176.300 0.049 0.000 1.032 358 R CA 0.069 56.191 56.100 0.037 0.000 1.049 358 R CB 0.513 30.826 30.300 0.021 0.000 0.956 358 R HN 0.532 nan 8.270 nan 0.000 0.422 359 Q N 2.234 122.051 119.800 0.029 0.000 2.135 359 Q HA -0.260 4.083 4.340 0.004 0.000 0.204 359 Q C 1.496 177.509 176.000 0.022 0.000 0.981 359 Q CA 1.977 57.791 55.803 0.017 0.000 0.856 359 Q CB -0.019 28.723 28.738 0.006 0.000 0.902 359 Q HN 0.605 nan 8.270 nan 0.000 0.425 360 E N -1.060 119.158 120.200 0.030 0.000 2.160 360 E HA -0.238 4.114 4.350 0.004 0.000 0.195 360 E C 1.560 178.196 176.600 0.060 0.000 0.991 360 E CA 1.756 58.176 56.400 0.033 0.000 0.810 360 E CB -0.344 29.373 29.700 0.028 0.000 0.742 360 E HN 0.654 nan 8.360 nan 0.000 0.466 361 H N -0.459 118.584 119.070 -0.046 0.000 2.343 361 H HA 0.215 4.773 4.556 0.003 0.000 0.303 361 H C 1.983 177.262 175.328 -0.081 0.000 1.068 361 H CA 1.673 57.674 56.048 -0.078 0.000 1.359 361 H CB 0.065 29.765 29.762 -0.102 0.000 1.402 361 H HN 0.009 nan 8.280 nan 0.000 0.515 362 R N 0.224 120.683 120.500 -0.070 0.000 2.112 362 R HA -0.163 4.179 4.340 0.004 0.000 0.242 362 R C 2.080 178.364 176.300 -0.027 0.000 1.137 362 R CA 1.894 57.935 56.100 -0.099 0.000 0.944 362 R CB -0.226 30.045 30.300 -0.048 0.000 0.857 362 R HN 0.409 nan 8.270 nan 0.000 0.435 363 N N 0.366 119.074 118.700 0.012 0.000 2.069 363 N HA -0.179 4.564 4.740 0.004 0.000 0.191 363 N C 1.668 177.231 175.510 0.089 0.000 1.031 363 N CA 1.593 54.691 53.050 0.079 0.000 0.852 363 N CB -0.274 38.236 38.487 0.037 0.000 1.018 363 N HN 0.313 nan 8.380 nan 0.000 0.423 364 R N 0.302 120.798 120.500 -0.005 0.000 2.073 364 R HA -0.000 4.342 4.340 0.004 0.000 0.234 364 R C 2.166 178.437 176.300 -0.048 0.000 1.134 364 R CA 1.083 57.175 56.100 -0.014 0.000 0.952 364 R CB -0.767 29.495 30.300 -0.064 0.000 0.850 364 R HN 0.042 nan 8.270 nan 0.000 0.433 365 V N 0.927 120.716 119.914 -0.208 0.000 2.358 365 V HA -0.213 3.909 4.120 0.004 0.000 0.246 365 V C 1.986 178.088 176.094 0.014 0.000 1.047 365 V CA 1.614 63.733 62.300 -0.301 0.000 1.035 365 V CB -0.522 30.978 31.823 -0.539 0.000 0.658 365 V HN 0.189 nan 8.190 nan 0.000 0.452 366 F N 0.477 120.415 119.950 -0.020 0.000 2.206 366 F HA -0.130 4.399 4.527 0.003 0.000 0.298 366 F C 2.379 178.297 175.800 0.198 0.000 1.090 366 F CA 2.069 60.134 58.000 0.109 0.000 1.323 366 F CB -0.394 38.643 39.000 0.062 0.000 1.028 366 F HN 0.282 nan 8.300 nan 0.000 0.492 367 H N 0.245 119.312 119.070 -0.005 0.000 2.353 367 H HA -0.121 4.437 4.556 0.004 0.000 0.300 367 H C 1.916 177.202 175.328 -0.071 0.000 1.090 367 H CA 2.246 58.254 56.048 -0.066 0.000 1.327 367 H CB -0.574 29.195 29.762 0.011 0.000 1.383 367 H HN 0.161 nan 8.280 nan 0.000 0.508 368 D N -0.376 120.022 120.400 -0.004 0.000 2.133 368 D HA -0.201 4.441 4.640 0.004 0.000 0.195 368 D C 2.012 178.375 176.300 0.104 0.000 0.997 368 D CA 1.263 55.300 54.000 0.062 0.000 0.840 368 D CB -0.651 40.270 40.800 0.201 0.000 0.947 368 D HN 0.393 nan 8.370 nan 0.000 0.452 369 F N 1.273 121.219 119.950 -0.007 0.000 2.146 369 F HA -0.029 4.501 4.527 0.005 0.000 0.298 369 F C 2.379 178.011 175.800 -0.280 0.000 1.096 369 F CA 1.124 59.050 58.000 -0.125 0.000 1.275 369 F CB -0.140 38.817 39.000 -0.071 0.000 1.008 369 F HN -0.236 nan 8.300 nan 0.000 0.480 370 R N 0.318 120.531 120.500 -0.478 0.000 2.120 370 R HA -0.157 4.185 4.340 0.004 0.000 0.234 370 R C 1.390 177.429 176.300 -0.434 0.000 1.123 370 R CA 1.601 57.377 56.100 -0.540 0.000 0.975 370 R CB -0.356 29.643 30.300 -0.501 0.000 0.866 370 R HN 0.250 nan 8.270 nan 0.000 0.446 371 N N -0.328 118.134 118.700 -0.398 0.000 2.461 371 N HA 0.024 4.767 4.740 0.004 0.000 0.188 371 N C 0.407 175.769 175.510 -0.246 0.000 1.134 371 N CA 1.114 53.976 53.050 -0.314 0.000 0.878 371 N CB 0.840 39.134 38.487 -0.322 0.000 0.972 371 N HN 0.449 nan 8.380 nan 0.000 0.456 372 G N 0.441 109.059 108.800 -0.304 0.000 2.171 372 G HA2 -0.241 3.721 3.960 0.004 0.000 0.238 372 G HA3 -0.241 3.721 3.960 0.004 0.000 0.238 372 G C 0.480 175.259 174.900 -0.203 0.000 1.039 372 G CA -0.136 44.797 45.100 -0.278 0.000 0.759 372 G HN 0.286 nan 8.290 nan 0.000 0.501 373 L N -0.857 120.263 121.223 -0.171 0.000 2.567 373 L HA 0.499 4.842 4.340 0.004 0.000 0.225 373 L C 1.445 178.134 176.870 -0.302 0.000 1.119 373 L CA 0.894 55.672 54.840 -0.103 0.000 0.871 373 L CB 0.523 42.639 42.059 0.096 0.000 1.036 373 L HN 0.523 nan 8.230 nan 0.000 0.459 374 C N -1.951 117.077 119.300 -0.453 0.000 3.241 374 C HA 0.360 4.823 4.460 0.004 0.000 0.312 374 C C 1.610 176.457 174.990 -0.238 0.000 1.350 374 C CA -0.724 57.972 59.018 -0.537 0.000 1.415 374 C CB 1.719 28.728 27.740 -1.218 0.000 1.770 374 C HN 0.435 nan 8.230 nan 0.000 0.466 375 R N 1.153 121.555 120.500 -0.162 0.000 2.156 375 R HA 0.212 4.554 4.340 0.004 0.000 0.207 375 R C -0.137 176.211 176.300 0.080 0.000 1.040 375 R CA 0.551 56.603 56.100 -0.081 0.000 1.013 375 R CB 0.025 30.245 30.300 -0.134 0.000 0.931 375 R HN 0.616 nan 8.270 nan 0.000 0.465 376 N N 0.910 119.629 118.700 0.032 0.000 2.238 376 N HA 0.281 5.023 4.740 0.004 0.000 0.302 376 N C -1.669 173.732 175.510 -0.181 0.000 1.072 376 N CA -0.621 52.427 53.050 -0.003 0.000 0.792 376 N CB 2.824 41.260 38.487 -0.085 0.000 1.425 376 N HN -0.092 nan 8.380 nan 0.000 0.478 377 L N 1.530 122.491 121.223 -0.437 0.000 2.349 377 L HA 0.496 4.839 4.340 0.004 0.000 0.278 377 L C -1.245 175.447 176.870 -0.297 0.000 0.996 377 L CA -0.689 53.821 54.840 -0.551 0.000 0.825 377 L CB 1.616 42.927 42.059 -1.247 0.000 1.243 377 L HN 0.249 nan 8.230 nan 0.000 0.412 378 V N 4.500 124.342 119.914 -0.121 0.000 2.439 378 V HA 0.617 4.739 4.120 0.004 0.000 0.282 378 V C 0.209 176.258 176.094 -0.075 0.000 1.039 378 V CA -0.292 61.952 62.300 -0.093 0.000 0.913 378 V CB 0.752 32.558 31.823 -0.028 0.000 0.983 378 V HN 1.042 nan 8.190 nan 0.000 0.460 379 C N 1.939 121.139 119.300 -0.167 0.000 3.332 379 C HA 0.903 5.365 4.460 0.004 0.000 0.329 379 C C 0.515 175.557 174.990 0.086 0.000 1.434 379 C CA -0.097 58.883 59.018 -0.063 0.000 1.314 379 C CB 1.271 28.916 27.740 -0.159 0.000 1.664 379 C HN 0.890 nan 8.230 nan 0.000 0.457 380 T N -1.899 112.772 114.554 0.196 0.000 2.920 380 T HA 0.422 4.774 4.350 0.004 0.000 0.292 380 T C -0.366 174.559 174.700 0.374 0.000 1.093 380 T CA -0.252 62.011 62.100 0.272 0.000 0.944 380 T CB 0.097 69.083 68.868 0.197 0.000 1.605 380 T HN 0.742 nan 8.240 nan 0.000 0.590 381 D N 1.417 121.969 120.400 0.254 0.000 2.470 381 D HA 0.387 5.029 4.640 0.004 0.000 0.226 381 D C -0.280 176.108 176.300 0.146 0.000 1.196 381 D CA 0.158 54.277 54.000 0.199 0.000 0.979 381 D CB -0.005 40.848 40.800 0.088 0.000 1.059 381 D HN 0.310 nan 8.370 nan 0.000 0.515 391 A N 0.613 123.391 122.820 -0.069 0.000 2.119 391 A HA 0.347 4.669 4.320 0.004 0.000 0.216 391 A C 0.325 177.878 177.584 -0.051 0.000 1.152 391 A CA 0.781 52.766 52.037 -0.087 0.000 0.708 391 A CB -0.046 18.851 19.000 -0.171 0.000 0.805 391 A HN 0.139 nan 8.150 nan 0.000 0.460 392 V N 2.975 122.883 119.914 -0.010 0.000 2.421 392 V HA 0.016 4.139 4.120 0.004 0.000 0.271 392 V C 0.909 177.063 176.094 0.100 0.000 1.031 392 V CA 0.492 62.840 62.300 0.079 0.000 1.032 392 V CB -0.025 31.899 31.823 0.169 0.000 1.009 392 V HN 0.792 nan 8.190 nan 0.000 0.477 393 N N 3.919 122.689 118.700 0.116 0.000 2.197 393 N HA 0.075 4.817 4.740 0.004 0.000 0.201 393 N C -0.351 175.271 175.510 0.186 0.000 1.148 393 N CA 0.055 53.197 53.050 0.154 0.000 0.883 393 N CB 1.211 39.798 38.487 0.168 0.000 1.012 393 N HN 0.404 nan 8.380 nan 0.000 0.507 394 V N 1.029 121.039 119.914 0.160 0.000 2.686 394 V HA 0.424 4.546 4.120 0.004 0.000 0.306 394 V C -0.935 175.251 176.094 0.153 0.000 1.065 394 V CA -0.891 61.490 62.300 0.134 0.000 0.894 394 V CB 2.504 34.400 31.823 0.121 0.000 1.004 394 V HN -0.147 nan 8.190 nan 0.000 0.424 395 V N 6.097 126.102 119.914 0.152 0.000 2.409 395 V HA 0.542 4.664 4.120 0.004 0.000 0.291 395 V C -0.482 175.735 176.094 0.204 0.000 1.020 395 V CA -0.347 62.076 62.300 0.204 0.000 0.848 395 V CB 1.805 33.758 31.823 0.217 0.000 0.990 395 V HN 0.726 nan 8.190 nan 0.000 0.430 396 I N 5.349 126.062 120.570 0.238 0.000 2.321 396 I HA 0.388 4.560 4.170 0.004 0.000 0.291 396 I C 0.296 176.613 176.117 0.335 0.000 0.998 396 I CA -0.218 61.230 61.300 0.247 0.000 1.227 396 I CB 1.258 39.385 38.000 0.211 0.000 1.368 396 I HN 0.455 nan 8.210 nan 0.000 0.466 397 N N 6.406 125.299 118.700 0.323 0.000 2.663 397 N HA 0.062 4.805 4.740 0.004 0.000 0.250 397 N C 0.743 176.457 175.510 0.341 0.000 1.129 397 N CA -0.023 53.239 53.050 0.354 0.000 0.995 397 N CB 0.465 39.157 38.487 0.342 0.000 1.324 397 N HN 0.593 nan 8.380 nan 0.000 0.512 398 F N 1.463 121.528 119.950 0.192 0.000 2.134 398 F HA -0.067 4.461 4.527 0.001 0.000 0.299 398 F C 0.141 176.021 175.800 0.134 0.000 1.097 398 F CA 0.999 59.073 58.000 0.125 0.000 1.264 398 F CB 0.455 39.505 39.000 0.084 0.000 1.001 398 F HN 0.173 nan 8.300 nan 0.000 0.479 399 D N -0.137 120.431 120.400 0.280 0.000 2.192 399 D HA 0.129 4.771 4.640 0.004 0.000 0.246 399 D C -1.079 175.362 176.300 0.235 0.000 1.042 399 D CA -0.390 53.712 54.000 0.170 0.000 0.847 399 D CB 1.217 42.129 40.800 0.187 0.000 1.186 399 D HN -0.092 nan 8.370 nan 0.000 0.461 400 F N 3.428 123.408 119.950 0.050 0.000 2.443 400 F HA 0.241 4.770 4.527 0.003 0.000 0.353 400 F C -1.806 174.028 175.800 0.057 0.000 1.101 400 F CA -1.564 56.475 58.000 0.066 0.000 1.226 400 F CB 0.615 39.629 39.000 0.023 0.000 1.140 400 F HN 0.139 nan 8.300 nan 0.000 0.557 401 P HA 0.152 nan 4.420 nan 0.000 0.277 401 P C -0.314 176.871 177.300 -0.191 0.000 1.271 401 P CA -0.336 62.624 63.100 -0.233 0.000 0.795 401 P CB 0.993 32.531 31.700 -0.270 0.000 1.101 402 K N -0.111 120.238 120.400 -0.085 0.000 2.098 402 K HA 0.124 4.447 4.320 0.004 0.000 0.203 402 K C 0.599 177.153 176.600 -0.076 0.000 1.051 402 K CA 0.661 56.925 56.287 -0.039 0.000 0.957 402 K CB -0.203 32.293 32.500 -0.007 0.000 0.738 402 K HN 0.317 nan 8.250 nan 0.000 0.447 403 L N 0.702 121.864 121.223 -0.101 0.000 2.357 403 L HA 0.320 4.662 4.340 0.004 0.000 0.273 403 L C 1.179 177.970 176.870 -0.131 0.000 1.080 403 L CA -0.510 54.271 54.840 -0.100 0.000 0.803 403 L CB 1.596 43.606 42.059 -0.083 0.000 1.174 403 L HN 0.140 nan 8.230 nan 0.000 0.443 404 A N 1.758 124.513 122.820 -0.107 0.000 1.933 404 A HA -0.189 4.133 4.320 0.004 0.000 0.218 404 A C 2.088 179.602 177.584 -0.116 0.000 1.175 404 A CA 1.715 53.697 52.037 -0.092 0.000 0.628 404 A CB -0.403 18.557 19.000 -0.067 0.000 0.814 404 A HN 0.955 nan 8.150 nan 0.000 0.444 405 E N -0.644 119.449 120.200 -0.179 0.000 2.038 405 E HA -0.173 4.179 4.350 0.004 0.000 0.195 405 E C 2.067 178.281 176.600 -0.643 0.000 1.000 405 E CA 2.025 58.202 56.400 -0.371 0.000 0.803 405 E CB -0.251 29.300 29.700 -0.249 0.000 0.750 405 E HN 0.574 nan 8.360 nan 0.000 0.448 406 T N -0.220 114.117 114.554 -0.362 0.000 2.665 406 T HA -0.255 4.097 4.350 0.004 0.000 0.268 406 T C 1.563 176.094 174.700 -0.282 0.000 1.035 406 T CA 1.722 63.659 62.100 -0.272 0.000 1.151 406 T CB -0.634 68.140 68.868 -0.158 0.000 0.862 406 T HN 0.371 nan 8.240 nan 0.000 0.438 407 Y N 1.198 121.279 120.300 -0.365 0.000 2.293 407 Y HA 0.013 4.565 4.550 0.003 0.000 0.291 407 Y C 2.097 177.840 175.900 -0.260 0.000 1.137 407 Y CA 0.573 58.463 58.100 -0.351 0.000 1.202 407 Y CB -0.297 37.939 38.460 -0.373 0.000 0.990 407 Y HN 0.086 nan 8.280 nan 0.000 0.537 408 L N -0.071 121.055 121.223 -0.162 0.000 2.056 408 L HA -0.177 4.166 4.340 0.004 0.000 0.207 408 L C 2.173 178.952 176.870 -0.153 0.000 1.078 408 L CA 1.927 56.671 54.840 -0.160 0.000 0.749 408 L CB -1.233 40.770 42.059 -0.092 0.000 0.901 408 L HN 0.267 nan 8.230 nan 0.000 0.433 409 H N -0.113 118.867 119.070 -0.149 0.000 2.421 409 H HA -0.070 4.488 4.556 0.003 0.000 0.298 409 H C 2.424 177.621 175.328 -0.218 0.000 1.087 409 H CA 1.457 57.419 56.048 -0.143 0.000 1.330 409 H CB -0.231 29.458 29.762 -0.121 0.000 1.388 409 H HN 0.374 nan 8.280 nan 0.000 0.526 410 R N 0.231 120.550 120.500 -0.302 0.000 2.092 410 R HA -0.039 4.304 4.340 0.004 0.000 0.231 410 R C 2.298 178.414 176.300 -0.306 0.000 1.119 410 R CA 1.624 57.358 56.100 -0.610 0.000 0.970 410 R CB 0.017 29.715 30.300 -1.002 0.000 0.864 410 R HN 0.437 nan 8.270 nan 0.000 0.440 411 I N -3.768 116.612 120.570 -0.316 0.000 3.790 411 I HA 0.310 4.482 4.170 0.004 0.000 0.305 411 I C 1.170 177.238 176.117 -0.081 0.000 1.253 411 I CA -0.052 61.127 61.300 -0.202 0.000 1.355 411 I CB -0.021 37.760 38.000 -0.365 0.000 1.137 411 I HN -0.121 nan 8.210 nan 0.000 0.435 421 G N 2.647 111.513 108.800 0.110 0.000 2.600 421 G HA2 0.643 4.606 3.960 0.004 0.000 0.293 421 G HA3 0.643 4.606 3.960 0.004 0.000 0.293 421 G C -2.560 172.398 174.900 0.096 0.000 1.408 421 G CA -0.749 44.432 45.100 0.135 0.000 0.782 421 G HN 0.363 nan 8.290 nan 0.000 0.482 422 L N 0.501 121.763 121.223 0.065 0.000 2.346 422 L HA 0.844 5.186 4.340 0.004 0.000 0.274 422 L C 0.293 177.161 176.870 -0.003 0.000 1.007 422 L CA -0.815 54.001 54.840 -0.041 0.000 0.818 422 L CB 1.745 43.694 42.059 -0.184 0.000 1.284 422 L HN 0.916 nan 8.230 nan 0.000 0.424 423 A N 5.538 128.345 122.820 -0.020 0.000 2.291 423 A HA 0.771 5.093 4.320 0.004 0.000 0.311 423 A C -0.830 176.810 177.584 0.094 0.000 1.224 423 A CA -0.308 51.756 52.037 0.045 0.000 0.821 423 A CB 0.171 19.187 19.000 0.027 0.000 1.172 423 A HN 0.578 nan 8.150 nan 0.000 0.494 424 I N 3.173 123.828 120.570 0.141 0.000 2.362 424 I HA 0.251 4.423 4.170 0.004 0.000 0.289 424 I C -0.419 175.831 176.117 0.222 0.000 0.994 424 I CA -0.392 61.014 61.300 0.178 0.000 1.158 424 I CB 1.615 39.692 38.000 0.129 0.000 1.315 424 I HN 0.547 nan 8.210 nan 0.000 0.451 425 N N 7.610 126.469 118.700 0.265 0.000 2.419 425 N HA 0.471 5.213 4.740 0.004 0.000 0.277 425 N C -0.972 174.649 175.510 0.186 0.000 1.006 425 N CA -0.485 52.754 53.050 0.316 0.000 0.923 425 N CB 2.329 41.056 38.487 0.400 0.000 1.140 425 N HN 0.404 nan 8.380 nan 0.000 0.488 426 L N 3.585 124.889 121.223 0.136 0.000 2.262 426 L HA 0.466 4.809 4.340 0.004 0.000 0.288 426 L C -0.288 176.559 176.870 -0.039 0.000 1.035 426 L CA -0.529 54.312 54.840 0.002 0.000 0.820 426 L CB 0.853 42.843 42.059 -0.114 0.000 1.204 426 L HN 0.271 nan 8.230 nan 0.000 0.424 427 I N 2.976 123.517 120.570 -0.048 0.000 2.362 427 I HA 0.299 4.471 4.170 0.004 0.000 0.289 427 I C 0.624 176.658 176.117 -0.137 0.000 0.994 427 I CA -0.160 61.087 61.300 -0.089 0.000 1.158 427 I CB 1.922 39.909 38.000 -0.022 0.000 1.315 427 I HN 0.549 nan 8.210 nan 0.000 0.451 428 T N 2.399 116.866 114.554 -0.146 0.000 2.936 428 T HA 0.265 4.617 4.350 0.004 0.000 0.282 428 T C 1.194 175.919 174.700 0.042 0.000 1.003 428 T CA -0.356 61.626 62.100 -0.198 0.000 1.005 428 T CB 1.382 70.172 68.868 -0.131 0.000 1.097 428 T HN 0.445 nan 8.240 nan 0.000 0.532 429 Y N 1.198 121.509 120.300 0.017 0.000 2.139 429 Y HA -0.215 4.336 4.550 0.003 0.000 0.282 429 Y C 1.972 177.862 175.900 -0.016 0.000 1.179 429 Y CA 2.336 60.511 58.100 0.124 0.000 1.161 429 Y CB -0.754 37.780 38.460 0.123 0.000 0.970 429 Y HN 0.715 nan 8.280 nan 0.000 0.511 430 D N -0.150 120.237 120.400 -0.023 0.000 2.311 430 D HA -0.154 4.488 4.640 0.004 0.000 0.212 430 D C 1.009 177.289 176.300 -0.032 0.000 0.972 430 D CA 1.462 55.440 54.000 -0.038 0.000 0.887 430 D CB -0.262 40.561 40.800 0.039 0.000 0.915 430 D HN 0.533 nan 8.370 nan 0.000 0.497 431 D N 0.227 120.590 120.400 -0.062 0.000 2.328 431 D HA -0.016 4.626 4.640 0.004 0.000 0.221 431 D C 2.045 178.234 176.300 -0.185 0.000 1.072 431 D CA -0.052 53.917 54.000 -0.052 0.000 0.850 431 D CB 0.141 40.894 40.800 -0.079 0.000 0.922 431 D HN 0.443 nan 8.370 nan 0.000 0.516 432 R N 0.239 120.536 120.500 -0.337 0.000 2.120 432 R HA -0.111 4.231 4.340 0.004 0.000 0.234 432 R C 1.398 177.418 176.300 -0.466 0.000 1.123 432 R CA 1.002 56.805 56.100 -0.494 0.000 0.975 432 R CB -0.651 29.232 30.300 -0.695 0.000 0.866 432 R HN 0.041 nan 8.270 nan 0.000 0.446 433 F N 2.010 121.873 119.950 -0.145 0.000 2.118 433 F HA 0.037 4.566 4.527 0.003 0.000 0.293 433 F C 2.145 177.906 175.800 -0.064 0.000 1.102 433 F CA 0.840 58.777 58.000 -0.105 0.000 1.247 433 F CB -0.765 38.181 39.000 -0.089 0.000 1.017 433 F HN -0.034 nan 8.300 nan 0.000 0.475 434 N N 0.791 119.606 118.700 0.192 0.000 2.069 434 N HA -0.224 4.519 4.740 0.004 0.000 0.196 434 N C 1.891 177.509 175.510 0.179 0.000 1.024 434 N CA 1.466 54.626 53.050 0.184 0.000 0.869 434 N CB -0.938 37.719 38.487 0.283 0.000 1.035 434 N HN 0.213 nan 8.380 nan 0.000 0.434 435 L N 1.440 122.650 121.223 -0.021 0.000 2.017 435 L HA -0.102 4.240 4.340 0.004 0.000 0.208 435 L C 2.188 178.971 176.870 -0.144 0.000 1.073 435 L CA 1.817 56.519 54.840 -0.230 0.000 0.745 435 L CB -0.610 41.118 42.059 -0.550 0.000 0.894 435 L HN 0.090 nan 8.230 nan 0.000 0.432 436 K N -0.780 119.543 120.400 -0.129 0.000 2.002 436 K HA -0.194 4.129 4.320 0.004 0.000 0.209 436 K C 2.258 178.834 176.600 -0.039 0.000 1.048 436 K CA 1.808 58.042 56.287 -0.088 0.000 0.930 436 K CB -0.265 32.195 32.500 -0.066 0.000 0.714 436 K HN 0.598 nan 8.250 nan 0.000 0.438 437 S N 0.436 116.134 115.700 -0.002 0.000 2.383 437 S HA -0.114 4.358 4.470 0.004 0.000 0.227 437 S C 2.051 176.634 174.600 -0.028 0.000 1.026 437 S CA 0.976 59.173 58.200 -0.005 0.000 0.981 437 S CB -0.477 62.730 63.200 0.012 0.000 0.818 437 S HN 0.341 nan 8.310 nan 0.000 0.472 438 I N 1.999 122.548 120.570 -0.035 0.000 2.179 438 I HA -0.173 3.999 4.170 0.004 0.000 0.242 438 I C 2.905 178.965 176.117 -0.094 0.000 1.088 438 I CA 1.752 62.994 61.300 -0.097 0.000 1.357 438 I CB -0.439 37.444 38.000 -0.196 0.000 1.051 438 I HN 0.397 nan 8.210 nan 0.000 0.409 439 E N 0.575 120.724 120.200 -0.084 0.000 2.085 439 E HA -0.276 4.077 4.350 0.004 0.000 0.194 439 E C 2.073 178.651 176.600 -0.038 0.000 0.994 439 E CA 1.526 57.889 56.400 -0.062 0.000 0.801 439 E CB -0.146 29.512 29.700 -0.071 0.000 0.743 439 E HN 0.561 nan 8.360 nan 0.000 0.453 440 E N 0.869 121.048 120.200 -0.036 0.000 2.031 440 E HA -0.210 4.142 4.350 0.004 0.000 0.193 440 E C 2.241 178.829 176.600 -0.019 0.000 0.994 440 E CA 1.002 57.388 56.400 -0.023 0.000 0.800 440 E CB -0.075 29.613 29.700 -0.020 0.000 0.752 440 E HN 0.247 nan 8.360 nan 0.000 0.447 441 Q N 0.144 119.930 119.800 -0.024 0.000 2.112 441 Q HA -0.156 4.186 4.340 0.004 0.000 0.206 441 Q C 2.123 178.115 176.000 -0.012 0.000 0.987 441 Q CA 1.135 56.926 55.803 -0.020 0.000 0.858 441 Q CB -0.014 28.706 28.738 -0.030 0.000 0.905 441 Q HN 0.331 nan 8.270 nan 0.000 0.420 442 L N -1.623 119.593 121.223 -0.011 0.000 2.554 442 L HA 0.195 4.537 4.340 0.004 0.000 0.225 442 L C 1.250 178.128 176.870 0.013 0.000 1.104 442 L CA 0.378 55.223 54.840 0.009 0.000 0.866 442 L CB 0.027 42.105 42.059 0.031 0.000 1.047 442 L HN 0.404 nan 8.230 nan 0.000 0.468 443 G N 1.462 110.264 108.800 0.003 0.000 2.187 443 G HA2 -0.322 3.640 3.960 0.004 0.000 0.261 443 G HA3 -0.322 3.640 3.960 0.004 0.000 0.261 443 G C 0.469 175.376 174.900 0.012 0.000 1.000 443 G CA 0.737 45.840 45.100 0.006 0.000 0.718 443 G HN 0.446 nan 8.290 nan 0.000 0.519 444 T N -2.886 111.678 114.554 0.017 0.000 2.862 444 T HA 0.704 5.057 4.350 0.004 0.000 0.276 444 T C -0.085 174.625 174.700 0.017 0.000 0.974 444 T CA -0.091 62.025 62.100 0.026 0.000 0.966 444 T CB 2.696 71.594 68.868 0.050 0.000 1.072 444 T HN 0.397 nan 8.240 nan 0.000 0.538 445 E N -0.366 119.851 120.200 0.028 0.000 2.227 445 E HA 0.512 4.864 4.350 0.004 0.000 0.268 445 E C -1.217 175.417 176.600 0.057 0.000 0.907 445 E CA -0.961 55.457 56.400 0.029 0.000 0.786 445 E CB 1.438 31.162 29.700 0.040 0.000 1.191 445 E HN 0.642 nan 8.360 nan 0.000 0.411 446 I N 4.064 124.670 120.570 0.061 0.000 2.388 446 I HA 0.255 4.427 4.170 0.004 0.000 0.281 446 I C 0.055 176.353 176.117 0.303 0.000 1.046 446 I CA -0.517 60.871 61.300 0.147 0.000 1.187 446 I CB 0.991 39.059 38.000 0.113 0.000 1.351 446 I HN 0.263 nan 8.210 nan 0.000 0.472 447 K N 6.829 127.421 120.400 0.319 0.000 2.219 447 K HA 0.287 4.610 4.320 0.004 0.000 0.258 447 K C -2.243 174.580 176.600 0.371 0.000 1.008 447 K CA -1.366 55.133 56.287 0.353 0.000 0.928 447 K CB 0.417 33.102 32.500 0.308 0.000 0.983 447 K HN 0.238 nan 8.250 nan 0.000 0.484 448 P HA -0.034 nan 4.420 nan 0.000 0.268 448 P C -0.186 176.899 177.300 -0.358 0.000 1.205 448 P CA 0.100 62.923 63.100 -0.462 0.000 0.771 448 P CB 0.403 31.911 31.700 -0.321 0.000 0.858 449 I N 5.350 125.645 120.570 -0.458 0.000 2.742 449 I HA 0.036 4.209 4.170 0.004 0.000 0.287 449 I C -1.804 173.999 176.117 -0.523 0.000 1.186 449 I CA -1.626 59.332 61.300 -0.569 0.000 1.417 449 I CB 0.260 38.063 38.000 -0.329 0.000 1.377 449 I HN 0.260 nan 8.210 nan 0.000 0.556 450 P HA 0.146 nan 4.420 nan 0.000 0.277 450 P C 0.440 177.579 177.300 -0.267 0.000 1.240 450 P CA -0.469 62.410 63.100 -0.370 0.000 0.798 450 P CB 1.081 32.577 31.700 -0.339 0.000 0.979 451 S N 0.936 116.532 115.700 -0.173 0.000 2.402 451 S HA -0.120 4.352 4.470 0.004 0.000 0.233 451 S C 0.680 175.222 174.600 -0.097 0.000 1.030 451 S CA 0.876 59.003 58.200 -0.121 0.000 1.003 451 S CB -0.688 62.460 63.200 -0.086 0.000 0.813 451 S HN 0.518 nan 8.310 nan 0.000 0.477 452 N N 0.546 119.191 118.700 -0.092 0.000 2.296 452 N HA 0.490 5.232 4.740 0.004 0.000 0.294 452 N C -1.469 174.006 175.510 -0.057 0.000 1.033 452 N CA -0.440 52.576 53.050 -0.057 0.000 0.839 452 N CB 1.969 40.438 38.487 -0.029 0.000 1.395 452 N HN 0.204 nan 8.380 nan 0.000 0.479 453 I N 0.849 121.411 120.570 -0.014 0.000 2.359 453 I HA 0.074 4.246 4.170 0.004 0.000 0.294 453 I C 0.232 176.430 176.117 0.134 0.000 0.987 453 I CA -0.761 60.568 61.300 0.049 0.000 1.225 453 I CB 1.391 39.423 38.000 0.053 0.000 1.366 453 I HN 0.365 nan 8.210 nan 0.000 0.466 454 D N 6.574 127.057 120.400 0.138 0.000 2.412 454 D HA -0.037 4.605 4.640 0.004 0.000 0.257 454 D C 0.908 177.300 176.300 0.153 0.000 1.217 454 D CA 0.472 54.541 54.000 0.114 0.000 0.897 454 D CB 0.892 41.758 40.800 0.110 0.000 1.132 454 D HN 0.402 nan 8.370 nan 0.000 0.493 455 K N 1.801 122.178 120.400 -0.038 0.000 2.442 455 K HA -0.088 4.234 4.320 0.004 0.000 0.198 455 K C 1.709 178.187 176.600 -0.203 0.000 1.042 455 K CA 0.812 56.903 56.287 -0.326 0.000 0.958 455 K CB 0.053 32.053 32.500 -0.832 0.000 0.766 455 K HN 0.480 nan 8.250 nan 0.000 0.474 456 S N 0.592 116.299 115.700 0.011 0.000 2.461 456 S HA 0.005 4.477 4.470 0.004 0.000 0.228 456 S C 1.883 176.538 174.600 0.092 0.000 1.005 456 S CA 0.258 58.507 58.200 0.082 0.000 0.942 456 S CB -0.304 62.960 63.200 0.107 0.000 0.776 456 S HN 0.197 nan 8.310 nan 0.000 0.514 457 L N -0.071 121.241 121.223 0.148 0.000 2.265 457 L HA -0.019 4.323 4.340 0.004 0.000 0.215 457 L C 2.254 179.281 176.870 0.262 0.000 1.117 457 L CA 1.484 56.443 54.840 0.198 0.000 0.782 457 L CB -0.483 41.722 42.059 0.243 0.000 0.914 457 L HN 0.737 nan 8.230 nan 0.000 0.441 458 Y N -3.842 116.485 120.300 0.045 0.000 2.532 458 Y HA 0.405 4.957 4.550 0.004 0.000 0.282 458 Y C -0.002 175.927 175.900 0.049 0.000 1.013 458 Y CA -0.933 57.193 58.100 0.043 0.000 1.159 458 Y CB -0.066 38.421 38.460 0.045 0.000 1.393 458 Y HN -0.244 nan 8.280 nan 0.000 0.580 459 V N 2.593 122.290 119.914 -0.362 0.000 2.334 459 V HA 0.646 4.768 4.120 0.004 0.000 0.281 459 V C 1.340 177.430 176.094 -0.007 0.000 1.016 459 V CA -0.136 62.019 62.300 -0.241 0.000 0.832 459 V CB 0.639 32.250 31.823 -0.353 0.000 0.999 459 V HN 0.458 nan 8.190 nan 0.000 0.439 460 A N 3.480 126.305 122.820 0.008 0.000 1.997 460 A HA -0.205 4.117 4.320 0.004 0.000 0.221 460 A C 1.830 179.424 177.584 0.017 0.000 1.172 460 A CA 2.071 54.119 52.037 0.019 0.000 0.645 460 A CB -0.296 18.707 19.000 0.005 0.000 0.813 460 A HN 0.864 nan 8.150 nan 0.000 0.454 461 E N -2.100 118.119 120.200 0.031 0.000 2.472 461 E HA 0.050 4.402 4.350 0.004 0.000 0.200 461 E C -0.198 176.271 176.600 -0.219 0.000 1.046 461 E CA 0.457 56.806 56.400 -0.085 0.000 0.871 461 E CB -0.156 29.473 29.700 -0.120 0.000 0.806 461 E HN 0.786 nan 8.360 nan 0.000 0.533 462 Y N 0.000 120.259 120.300 -0.068 0.000 2.660 462 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 462 Y CA 0.000 58.065 58.100 -0.059 0.000 1.940 462 Y CB 0.000 38.406 38.460 -0.090 0.000 1.050 462 Y HN 0.000 nan 8.280 nan 0.000 0.758