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 2wax_1_A DATA FIRST_RESID 297 DATA SEQUENCE GVTQYYAYVT ERQKVHCLNT LFSRLQINQS IIFCNSSQRV ELLAKKISQL DATA SEQUENCE GYSCFYIHAK MRQEHRNRVF HDFRNGLCRN LVCTDLFTRG IDIQAVNVVI DATA SEQUENCE NFDFPKLAET YLHRIGRSXX 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 3.959 3.960 -0.001 0.000 0.244 297 G C 0.000 174.905 174.900 0.009 0.000 0.946 297 G CA 0.000 45.108 45.100 0.013 0.000 0.502 298 V N 2.277 122.189 119.914 -0.004 0.000 2.370 298 V HA 0.490 4.609 4.120 -0.001 0.000 0.283 298 V C 0.146 176.203 176.094 -0.063 0.000 1.023 298 V CA -0.314 61.974 62.300 -0.020 0.000 0.857 298 V CB 1.390 33.206 31.823 -0.013 0.000 0.985 298 V HN 0.187 nan 8.190 nan 0.000 0.443 299 T N 5.841 120.323 114.554 -0.119 0.000 2.729 299 T HA 0.310 4.659 4.350 -0.001 0.000 0.296 299 T C -0.107 174.348 174.700 -0.409 0.000 0.928 299 T CA -0.177 61.752 62.100 -0.285 0.000 1.045 299 T CB 0.376 69.034 68.868 -0.350 0.000 0.902 299 T HN 0.661 nan 8.240 nan 0.000 0.500 300 Q N 2.564 122.154 119.800 -0.350 0.000 2.278 300 Q HA 0.485 4.824 4.340 -0.001 0.000 0.257 300 Q C -1.219 174.637 176.000 -0.240 0.000 0.928 300 Q CA -0.609 55.083 55.803 -0.184 0.000 0.932 300 Q CB 1.202 29.961 28.738 0.036 0.000 1.221 300 Q HN 0.599 nan 8.270 nan 0.000 0.434 301 Y N 0.865 121.223 120.300 0.096 0.000 2.576 301 Y HA 0.437 4.987 4.550 -0.000 0.000 0.346 301 Y C -0.799 175.178 175.900 0.129 0.000 1.018 301 Y CA -1.444 56.688 58.100 0.052 0.000 1.050 301 Y CB 1.329 39.763 38.460 -0.044 0.000 1.280 301 Y HN 0.529 nan 8.280 nan 0.000 0.474 302 Y N -0.341 120.067 120.300 0.181 0.000 2.462 302 Y HA 0.959 5.509 4.550 -0.001 0.000 0.346 302 Y C -1.068 174.855 175.900 0.040 0.000 0.976 302 Y CA -1.884 56.263 58.100 0.078 0.000 1.044 302 Y CB 1.242 39.702 38.460 0.001 0.000 1.230 302 Y HN 0.721 nan 8.280 nan 0.000 0.455 303 A N 3.475 126.327 122.820 0.053 0.000 2.305 303 A HA 0.512 4.831 4.320 -0.001 0.000 0.322 303 A C -1.961 175.731 177.584 0.181 0.000 1.187 303 A CA -0.700 51.335 52.037 -0.005 0.000 0.825 303 A CB 0.359 19.332 19.000 -0.045 0.000 1.164 303 A HN 0.852 nan 8.150 nan 0.000 0.498 304 Y N 3.066 123.411 120.300 0.076 0.000 2.350 304 Y HA 0.485 5.034 4.550 -0.001 0.000 0.340 304 Y C 0.033 175.945 175.900 0.020 0.000 1.006 304 Y CA -0.029 58.130 58.100 0.099 0.000 1.166 304 Y CB 1.029 39.571 38.460 0.136 0.000 1.168 304 Y HN 0.782 nan 8.280 nan 0.000 0.502 305 V N 2.110 121.735 119.914 -0.481 0.000 3.160 305 V HA 0.790 4.909 4.120 -0.001 0.000 0.310 305 V C -0.400 175.429 176.094 -0.442 0.000 1.181 305 V CA -0.548 61.548 62.300 -0.339 0.000 1.047 305 V CB 1.491 33.189 31.823 -0.209 0.000 1.068 305 V HN 0.795 nan 8.190 nan 0.000 0.441 306 T N -2.114 112.295 114.554 -0.241 0.000 2.952 306 T HA 0.507 4.856 4.350 -0.001 0.000 0.286 306 T C 0.693 175.316 174.700 -0.129 0.000 1.024 306 T CA -0.349 61.647 62.100 -0.175 0.000 1.029 306 T CB 1.739 70.553 68.868 -0.090 0.000 1.094 306 T HN 0.731 nan 8.240 nan 0.000 0.515 307 E N 0.660 120.806 120.200 -0.091 0.000 2.114 307 E HA -0.176 4.174 4.350 -0.001 0.000 0.199 307 E C 2.074 178.663 176.600 -0.018 0.000 1.008 307 E CA 1.379 57.743 56.400 -0.060 0.000 0.810 307 E CB -0.167 29.524 29.700 -0.015 0.000 0.739 307 E HN 0.601 nan 8.360 nan 0.000 0.456 308 R N 0.233 120.729 120.500 -0.006 0.000 2.235 308 R HA -0.047 4.292 4.340 -0.001 0.000 0.213 308 R C 2.166 178.487 176.300 0.035 0.000 1.059 308 R CA 0.606 56.719 56.100 0.021 0.000 0.997 308 R CB -0.013 30.297 30.300 0.017 0.000 0.884 308 R HN 0.303 nan 8.270 nan 0.000 0.462 309 Q N -0.108 119.698 119.800 0.010 0.000 2.398 309 Q HA 0.003 4.342 4.340 -0.001 0.000 0.204 309 Q C 1.492 177.510 176.000 0.031 0.000 0.932 309 Q CA 0.507 56.331 55.803 0.035 0.000 0.916 309 Q CB 0.320 29.056 28.738 -0.003 0.000 1.024 309 Q HN 0.226 nan 8.270 nan 0.000 0.504 310 K N 0.247 120.636 120.400 -0.019 0.000 2.063 310 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 310 K C 1.995 178.681 176.600 0.142 0.000 1.048 310 K CA 1.312 57.550 56.287 -0.081 0.000 0.928 310 K CB -0.055 32.198 32.500 -0.412 0.000 0.713 310 K HN 0.023 nan 8.250 nan 0.000 0.442 311 V N 0.915 120.979 119.914 0.251 0.000 2.427 311 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 311 V C 2.304 178.538 176.094 0.233 0.000 1.051 311 V CA 1.708 64.177 62.300 0.280 0.000 1.048 311 V CB -0.600 31.364 31.823 0.235 0.000 0.666 311 V HN 0.449 nan 8.190 nan 0.000 0.456 312 H N -1.138 117.988 119.070 0.092 0.000 2.357 312 H HA -0.236 4.322 4.556 0.004 0.000 0.301 312 H C 2.524 177.880 175.328 0.047 0.000 1.082 312 H CA 1.909 57.999 56.048 0.070 0.000 1.342 312 H CB 0.017 29.808 29.762 0.048 0.000 1.389 312 H HN 0.525 nan 8.280 nan 0.000 0.511 313 C N 0.893 120.128 119.300 -0.108 0.000 2.393 313 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 313 C C 2.854 177.765 174.990 -0.131 0.000 1.215 313 C CA 1.308 60.228 59.018 -0.163 0.000 1.743 313 C CB -1.457 26.219 27.740 -0.106 0.000 2.044 313 C HN 0.650 nan 8.230 nan 0.000 0.464 314 L N 1.850 123.041 121.223 -0.054 0.000 2.083 314 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 314 L C 2.126 178.846 176.870 -0.250 0.000 1.083 314 L CA 2.542 57.277 54.840 -0.176 0.000 0.752 314 L CB -1.329 40.718 42.059 -0.020 0.000 0.899 314 L HN 0.549 nan 8.230 nan 0.000 0.433 315 N N -1.695 117.027 118.700 0.037 0.000 2.188 315 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 315 N C 1.611 177.189 175.510 0.114 0.000 1.018 315 N CA 1.751 54.936 53.050 0.224 0.000 0.858 315 N CB -0.064 38.605 38.487 0.302 0.000 0.989 315 N HN 0.369 nan 8.380 nan 0.000 0.426 316 T N 0.685 115.219 114.554 -0.033 0.000 2.821 316 T HA -0.037 4.313 4.350 -0.001 0.000 0.267 316 T C 1.819 176.479 174.700 -0.066 0.000 1.046 316 T CA 0.927 62.990 62.100 -0.062 0.000 1.139 316 T CB -0.234 68.531 68.868 -0.173 0.000 0.871 316 T HN 0.163 nan 8.240 nan 0.000 0.454 317 L N -0.126 121.007 121.223 -0.150 0.000 1.989 317 L HA -0.078 4.262 4.340 -0.001 0.000 0.211 317 L C 2.381 179.181 176.870 -0.116 0.000 1.071 317 L CA 1.423 56.154 54.840 -0.181 0.000 0.749 317 L CB -0.797 41.091 42.059 -0.285 0.000 0.890 317 L HN 0.160 nan 8.230 nan 0.000 0.431 318 F N 0.315 120.180 119.950 -0.143 0.000 2.120 318 F HA -0.270 4.255 4.527 -0.003 0.000 0.300 318 F C 2.854 178.544 175.800 -0.184 0.000 1.095 318 F CA 1.542 59.363 58.000 -0.298 0.000 1.249 318 F CB -1.194 37.402 39.000 -0.674 0.000 0.995 318 F HN -0.016 nan 8.300 nan 0.000 0.480 319 S N -0.685 115.102 115.700 0.145 0.000 2.382 319 S HA -0.108 4.362 4.470 -0.001 0.000 0.228 319 S C 1.913 176.567 174.600 0.090 0.000 1.027 319 S CA 1.059 59.343 58.200 0.139 0.000 0.991 319 S CB -0.059 63.222 63.200 0.135 0.000 0.823 319 S HN 0.312 nan 8.310 nan 0.000 0.469 320 R N -0.330 120.202 120.500 0.055 0.000 2.373 320 R HA 0.338 4.678 4.340 -0.001 0.000 0.221 320 R C -0.128 176.208 176.300 0.059 0.000 0.893 320 R CA 0.022 56.148 56.100 0.044 0.000 1.049 320 R CB 0.173 30.481 30.300 0.012 0.000 1.119 320 R HN 0.319 nan 8.270 nan 0.000 0.535 321 L N 1.584 122.846 121.223 0.066 0.000 2.325 321 L HA 0.288 4.627 4.340 -0.001 0.000 0.279 321 L C 0.651 177.635 176.870 0.190 0.000 1.054 321 L CA -0.423 54.492 54.840 0.126 0.000 0.804 321 L CB 1.450 43.525 42.059 0.026 0.000 1.200 321 L HN -0.126 nan 8.230 nan 0.000 0.436 322 Q N 2.863 122.844 119.800 0.301 0.000 3.159 322 Q HA 0.255 4.594 4.340 -0.001 0.000 0.280 322 Q C -0.460 175.693 176.000 0.256 0.000 1.403 322 Q CA -0.172 55.745 55.803 0.190 0.000 0.957 322 Q CB -0.241 28.502 28.738 0.009 0.000 1.729 322 Q HN 0.447 nan 8.270 nan 0.000 0.551 323 I N 1.449 122.145 120.570 0.211 0.000 2.556 323 I HA -0.048 4.122 4.170 -0.001 0.000 0.284 323 I C 1.229 177.417 176.117 0.118 0.000 1.114 323 I CA -0.314 61.095 61.300 0.182 0.000 1.418 323 I CB 0.668 38.763 38.000 0.157 0.000 1.394 323 I HN 0.491 nan 8.210 nan 0.000 0.552 324 N N 4.843 123.605 118.700 0.103 0.000 2.324 324 N HA 0.037 4.776 4.740 -0.001 0.000 0.192 324 N C -0.018 175.516 175.510 0.040 0.000 1.046 324 N CA 1.237 54.317 53.050 0.051 0.000 0.898 324 N CB 0.421 38.927 38.487 0.031 0.000 1.079 324 N HN 0.630 nan 8.380 nan 0.000 0.456 325 Q N -0.791 119.040 119.800 0.051 0.000 2.423 325 Q HA 0.496 4.835 4.340 -0.001 0.000 0.278 325 Q C -1.347 174.769 176.000 0.194 0.000 1.097 325 Q CA -0.901 54.957 55.803 0.093 0.000 0.809 325 Q CB 2.379 31.065 28.738 -0.087 0.000 1.391 325 Q HN 0.376 nan 8.270 nan 0.000 0.428 326 S N 0.753 116.635 115.700 0.303 0.000 2.569 326 S HA 0.742 5.211 4.470 -0.001 0.000 0.280 326 S C -0.913 173.828 174.600 0.234 0.000 1.111 326 S CA -0.704 57.642 58.200 0.244 0.000 0.887 326 S CB 1.117 64.437 63.200 0.199 0.000 1.095 326 S HN 0.545 nan 8.310 nan 0.000 0.476 327 I N 2.011 122.646 120.570 0.107 0.000 2.433 327 I HA 0.493 4.663 4.170 -0.001 0.000 0.292 327 I C -1.049 174.986 176.117 -0.137 0.000 1.001 327 I CA -0.934 60.317 61.300 -0.082 0.000 1.119 327 I CB 1.724 39.638 38.000 -0.142 0.000 1.289 327 I HN 0.611 nan 8.210 nan 0.000 0.438 328 I N 5.941 126.381 120.570 -0.216 0.000 2.418 328 I HA 0.352 4.521 4.170 -0.001 0.000 0.287 328 I C -0.947 175.067 176.117 -0.172 0.000 1.008 328 I CA -0.352 60.893 61.300 -0.092 0.000 1.104 328 I CB 1.446 39.450 38.000 0.008 0.000 1.264 328 I HN 0.280 nan 8.210 nan 0.000 0.438 329 F N 4.716 124.743 119.950 0.128 0.000 2.420 329 F HA 0.517 5.044 4.527 -0.001 0.000 0.342 329 F C 0.305 176.202 175.800 0.163 0.000 1.113 329 F CA -0.356 57.720 58.000 0.127 0.000 1.059 329 F CB 1.200 40.258 39.000 0.097 0.000 1.128 329 F HN 0.377 nan 8.300 nan 0.000 0.475 330 C N 1.704 121.186 119.300 0.304 0.000 2.630 330 C HA 0.326 4.786 4.460 -0.001 0.000 0.346 330 C C 1.200 176.315 174.990 0.210 0.000 1.245 330 C CA -0.929 58.248 59.018 0.266 0.000 1.804 330 C CB 1.706 29.555 27.740 0.182 0.000 2.279 330 C HN 0.761 nan 8.230 nan 0.000 0.498 331 N N 0.845 119.647 118.700 0.170 0.000 2.461 331 N HA 0.055 4.794 4.740 -0.001 0.000 0.188 331 N C 0.141 175.699 175.510 0.079 0.000 1.134 331 N CA 0.340 53.458 53.050 0.114 0.000 0.878 331 N CB 0.033 38.579 38.487 0.098 0.000 0.972 331 N HN 0.875 nan 8.380 nan 0.000 0.456 332 S N -3.242 112.501 115.700 0.071 0.000 2.567 332 S HA 0.362 4.832 4.470 -0.001 0.000 0.270 332 S C 0.723 175.313 174.600 -0.016 0.000 1.152 332 S CA -0.718 57.497 58.200 0.023 0.000 0.835 332 S CB 1.073 64.276 63.200 0.005 0.000 1.115 332 S HN -0.112 nan 8.310 nan 0.000 0.459 333 S N 0.922 116.565 115.700 -0.096 0.000 2.365 333 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 333 S C 1.824 176.233 174.600 -0.319 0.000 1.039 333 S CA 1.907 59.911 58.200 -0.327 0.000 1.033 333 S CB -0.667 62.220 63.200 -0.521 0.000 0.887 333 S HN 0.773 nan 8.310 nan 0.000 0.447 334 Q N 0.742 120.425 119.800 -0.195 0.000 2.084 334 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 334 Q C 2.283 178.227 176.000 -0.094 0.000 0.978 334 Q CA 1.232 56.954 55.803 -0.134 0.000 0.844 334 Q CB -0.043 28.649 28.738 -0.078 0.000 0.898 334 Q HN 0.461 nan 8.270 nan 0.000 0.426 335 R N -0.579 119.891 120.500 -0.051 0.000 2.092 335 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 335 R C 2.383 178.648 176.300 -0.059 0.000 1.119 335 R CA 1.080 57.167 56.100 -0.021 0.000 0.970 335 R CB -0.198 30.131 30.300 0.049 0.000 0.864 335 R HN 0.125 nan 8.270 nan 0.000 0.440 336 V N 1.595 121.481 119.914 -0.047 0.000 2.252 336 V HA -0.303 3.816 4.120 -0.001 0.000 0.249 336 V C 2.066 178.053 176.094 -0.179 0.000 1.056 336 V CA 1.999 64.269 62.300 -0.051 0.000 1.022 336 V CB -0.377 31.495 31.823 0.082 0.000 0.641 336 V HN 0.385 nan 8.190 nan 0.000 0.445 337 E N -0.393 119.664 120.200 -0.238 0.000 2.072 337 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 337 E C 2.253 178.686 176.600 -0.279 0.000 0.985 337 E CA 1.177 57.317 56.400 -0.434 0.000 0.801 337 E CB -0.210 29.309 29.700 -0.301 0.000 0.750 337 E HN 0.515 nan 8.360 nan 0.000 0.452 338 L N 0.532 121.656 121.223 -0.165 0.000 2.043 338 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 338 L C 2.571 179.368 176.870 -0.122 0.000 1.075 338 L CA 0.736 55.510 54.840 -0.110 0.000 0.752 338 L CB -0.359 41.663 42.059 -0.062 0.000 0.891 338 L HN 0.194 nan 8.230 nan 0.000 0.432 339 L N -0.233 120.888 121.223 -0.171 0.000 2.095 339 L HA -0.022 4.318 4.340 -0.001 0.000 0.204 339 L C 2.630 179.418 176.870 -0.137 0.000 1.080 339 L CA 1.766 56.472 54.840 -0.222 0.000 0.759 339 L CB -0.647 41.158 42.059 -0.423 0.000 0.914 339 L HN 0.114 nan 8.230 nan 0.000 0.439 340 A N -0.254 122.485 122.820 -0.134 0.000 1.917 340 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 340 A C 2.306 179.871 177.584 -0.032 0.000 1.182 340 A CA 2.143 54.145 52.037 -0.059 0.000 0.633 340 A CB -0.546 18.403 19.000 -0.084 0.000 0.819 340 A HN 0.521 nan 8.150 nan 0.000 0.448 341 K N -0.725 119.632 120.400 -0.071 0.000 2.057 341 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 341 K C 2.199 178.794 176.600 -0.008 0.000 1.049 341 K CA 1.659 57.929 56.287 -0.028 0.000 0.931 341 K CB -0.149 32.328 32.500 -0.037 0.000 0.714 341 K HN 0.317 nan 8.250 nan 0.000 0.440 342 K N 1.497 121.889 120.400 -0.014 0.000 2.057 342 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 342 K C 1.835 178.471 176.600 0.060 0.000 1.050 342 K CA 1.038 57.336 56.287 0.019 0.000 0.935 342 K CB -0.183 32.323 32.500 0.010 0.000 0.715 342 K HN 0.048 nan 8.250 nan 0.000 0.439 343 I N 0.113 120.725 120.570 0.070 0.000 2.226 343 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 343 I C 2.374 178.528 176.117 0.062 0.000 1.100 343 I CA 1.463 62.846 61.300 0.138 0.000 1.374 343 I CB -0.396 37.690 38.000 0.143 0.000 1.057 343 I HN 0.262 nan 8.210 nan 0.000 0.413 344 S N 0.495 116.207 115.700 0.021 0.000 2.359 344 S HA -0.276 4.193 4.470 -0.001 0.000 0.224 344 S C 2.008 176.586 174.600 -0.038 0.000 1.035 344 S CA 1.623 59.812 58.200 -0.018 0.000 1.018 344 S CB -0.286 62.913 63.200 -0.001 0.000 0.876 344 S HN 0.472 nan 8.310 nan 0.000 0.448 345 Q N 0.323 120.117 119.800 -0.011 0.000 2.197 345 Q HA -0.068 4.271 4.340 -0.001 0.000 0.207 345 Q C 2.087 178.074 176.000 -0.022 0.000 0.984 345 Q CA 1.542 57.337 55.803 -0.013 0.000 0.869 345 Q CB -0.431 28.312 28.738 0.009 0.000 0.906 345 Q HN 0.571 nan 8.270 nan 0.000 0.426 346 L N -1.270 119.958 121.223 0.008 0.000 2.552 346 L HA 0.092 4.431 4.340 -0.001 0.000 0.227 346 L C 1.342 178.059 176.870 -0.255 0.000 1.146 346 L CA 0.620 55.469 54.840 0.015 0.000 0.858 346 L CB 0.023 42.222 42.059 0.233 0.000 0.969 346 L HN 0.453 nan 8.230 nan 0.000 0.451 347 G N -1.920 106.667 108.800 -0.355 0.000 2.229 347 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.189 347 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.189 347 G C -0.179 174.273 174.900 -0.746 0.000 1.000 347 G CA -0.702 44.053 45.100 -0.576 0.000 0.663 347 G HN 0.147 nan 8.290 nan 0.000 0.493 348 Y N 2.334 122.509 120.300 -0.207 0.000 2.342 348 Y HA 0.598 5.147 4.550 -0.002 0.000 0.334 348 Y C 1.052 176.816 175.900 -0.227 0.000 1.067 348 Y CA -0.660 57.257 58.100 -0.304 0.000 1.128 348 Y CB 1.586 39.651 38.460 -0.659 0.000 1.200 348 Y HN 0.305 nan 8.280 nan 0.000 0.464 349 S N 2.308 117.975 115.700 -0.056 0.000 2.549 349 S HA 0.544 5.014 4.470 -0.001 0.000 0.279 349 S C -0.159 174.374 174.600 -0.111 0.000 1.321 349 S CA -0.724 57.410 58.200 -0.110 0.000 1.054 349 S CB 0.014 63.125 63.200 -0.147 0.000 0.899 349 S HN 0.888 nan 8.310 nan 0.000 0.497 350 C N 2.061 121.285 119.300 -0.127 0.000 3.086 350 C HA 0.886 5.345 4.460 -0.001 0.000 0.311 350 C C -1.009 173.927 174.990 -0.090 0.000 1.260 350 C CA -1.166 57.798 59.018 -0.090 0.000 1.426 350 C CB -0.185 27.569 27.740 0.023 0.000 1.826 350 C HN 0.735 nan 8.230 nan 0.000 0.474 351 F N 1.268 121.231 119.950 0.023 0.000 2.518 351 F HA 0.861 5.388 4.527 -0.000 0.000 0.338 351 F C 0.154 175.963 175.800 0.015 0.000 1.065 351 F CA -0.374 57.603 58.000 -0.038 0.000 1.012 351 F CB 1.327 40.264 39.000 -0.104 0.000 1.297 351 F HN 0.872 nan 8.300 nan 0.000 0.489 352 Y N -0.993 119.392 120.300 0.141 0.000 2.581 352 Y HA 0.807 5.357 4.550 -0.001 0.000 0.337 352 Y C -1.855 174.003 175.900 -0.070 0.000 1.108 352 Y CA -1.795 56.314 58.100 0.016 0.000 1.033 352 Y CB 1.208 39.696 38.460 0.047 0.000 1.318 352 Y HN 0.471 nan 8.280 nan 0.000 0.459 353 I N 3.588 124.203 120.570 0.074 0.000 2.656 353 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 353 I C -1.236 174.877 176.117 -0.007 0.000 1.144 353 I CA -0.646 60.583 61.300 -0.119 0.000 1.038 353 I CB 2.423 40.322 38.000 -0.169 0.000 1.244 353 I HN 1.056 nan 8.210 nan 0.000 0.420 354 H N 3.309 122.422 119.070 0.071 0.000 2.928 354 H HA 0.652 5.207 4.556 -0.001 0.000 0.285 354 H C 0.145 175.483 175.328 0.017 0.000 1.438 354 H CA -0.444 55.635 56.048 0.051 0.000 1.176 354 H CB 0.905 30.721 29.762 0.090 0.000 1.864 354 H HN 0.391 nan 8.280 nan 0.000 0.567 355 A N -0.255 122.719 122.820 0.256 0.000 2.067 355 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 355 A C 1.033 178.723 177.584 0.176 0.000 1.158 355 A CA 0.995 53.114 52.037 0.135 0.000 0.661 355 A CB -0.565 18.477 19.000 0.070 0.000 0.801 355 A HN 0.523 nan 8.150 nan 0.000 0.452 356 K N -0.183 120.445 120.400 0.379 0.000 2.994 356 K HA 0.399 4.718 4.320 -0.001 0.000 0.231 356 K C -0.679 176.061 176.600 0.232 0.000 1.174 356 K CA 0.068 56.507 56.287 0.253 0.000 1.221 356 K CB -0.015 32.591 32.500 0.177 0.000 1.166 356 K HN 0.478 nan 8.250 nan 0.000 0.453 357 M N 0.030 119.706 119.600 0.127 0.000 2.593 357 M HA 0.375 4.854 4.480 -0.001 0.000 0.290 357 M C -0.383 175.939 176.300 0.036 0.000 1.244 357 M CA -0.943 54.392 55.300 0.058 0.000 0.857 357 M CB 2.413 35.021 32.600 0.013 0.000 1.738 357 M HN -0.030 nan 8.290 nan 0.000 0.461 358 R N 0.938 121.458 120.500 0.033 0.000 2.590 358 R HA 0.011 4.350 4.340 -0.001 0.000 0.274 358 R C 0.885 177.194 176.300 0.016 0.000 1.061 358 R CA -0.107 56.005 56.100 0.021 0.000 1.081 358 R CB 0.508 30.818 30.300 0.016 0.000 0.984 358 R HN 0.520 nan 8.270 nan 0.000 0.448 359 Q N 1.802 121.596 119.800 -0.011 0.000 2.133 359 Q HA -0.261 4.078 4.340 -0.001 0.000 0.208 359 Q C 1.139 177.117 176.000 -0.037 0.000 0.991 359 Q CA 1.927 57.708 55.803 -0.036 0.000 0.867 359 Q CB 0.058 28.773 28.738 -0.038 0.000 0.911 359 Q HN 0.524 nan 8.270 nan 0.000 0.417 360 E N -0.855 119.337 120.200 -0.013 0.000 2.107 360 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 360 E C 1.910 178.506 176.600 -0.007 0.000 0.982 360 E CA 0.886 57.278 56.400 -0.014 0.000 0.809 360 E CB -0.476 29.221 29.700 -0.005 0.000 0.756 360 E HN 0.617 nan 8.360 nan 0.000 0.459 361 H N 1.344 120.368 119.070 -0.075 0.000 2.289 361 H HA -0.125 4.430 4.556 -0.001 0.000 0.294 361 H C 2.033 177.286 175.328 -0.126 0.000 1.095 361 H CA 1.840 57.826 56.048 -0.103 0.000 1.256 361 H CB 0.290 29.985 29.762 -0.112 0.000 1.359 361 H HN 0.042 nan 8.280 nan 0.000 0.487 362 R N -0.036 120.336 120.500 -0.213 0.000 2.091 362 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 362 R C 2.180 178.368 176.300 -0.186 0.000 1.136 362 R CA 1.250 57.190 56.100 -0.266 0.000 0.959 362 R CB -0.181 30.001 30.300 -0.196 0.000 0.856 362 R HN 0.472 nan 8.270 nan 0.000 0.437 363 N N 0.918 119.550 118.700 -0.112 0.000 2.084 363 N HA -0.127 4.613 4.740 -0.001 0.000 0.190 363 N C 1.802 177.319 175.510 0.010 0.000 1.030 363 N CA 1.265 54.300 53.050 -0.025 0.000 0.849 363 N CB -0.255 38.214 38.487 -0.030 0.000 1.012 363 N HN 0.269 nan 8.380 nan 0.000 0.423 364 R N 0.486 120.945 120.500 -0.068 0.000 2.073 364 R HA -0.002 4.337 4.340 -0.001 0.000 0.234 364 R C 2.220 178.430 176.300 -0.151 0.000 1.134 364 R CA 0.907 56.967 56.100 -0.066 0.000 0.952 364 R CB -0.679 29.572 30.300 -0.083 0.000 0.850 364 R HN 0.019 nan 8.270 nan 0.000 0.433 365 V N 0.911 120.622 119.914 -0.338 0.000 2.287 365 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 365 V C 1.997 177.920 176.094 -0.285 0.000 1.053 365 V CA 1.854 63.827 62.300 -0.546 0.000 1.027 365 V CB -0.540 30.868 31.823 -0.692 0.000 0.646 365 V HN 0.204 nan 8.190 nan 0.000 0.447 366 F N -0.121 119.708 119.950 -0.202 0.000 2.206 366 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 366 F C 2.439 178.308 175.800 0.115 0.000 1.090 366 F CA 1.964 59.966 58.000 0.004 0.000 1.323 366 F CB -0.500 38.514 39.000 0.023 0.000 1.028 366 F HN 0.264 nan 8.300 nan 0.000 0.492 367 H N -0.198 118.879 119.070 0.011 0.000 2.321 367 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 367 H C 1.578 176.852 175.328 -0.089 0.000 1.087 367 H CA 1.866 57.877 56.048 -0.062 0.000 1.319 367 H CB -0.137 29.614 29.762 -0.018 0.000 1.379 367 H HN 0.175 nan 8.280 nan 0.000 0.501 368 D N 0.347 120.669 120.400 -0.129 0.000 2.133 368 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 368 D C 2.028 178.364 176.300 0.060 0.000 0.997 368 D CA 0.818 54.744 54.000 -0.122 0.000 0.840 368 D CB -0.783 39.887 40.800 -0.218 0.000 0.947 368 D HN 0.319 nan 8.370 nan 0.000 0.452 369 F N 1.695 121.584 119.950 -0.103 0.000 2.134 369 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 369 F C 2.364 178.071 175.800 -0.155 0.000 1.097 369 F CA 1.350 59.367 58.000 0.028 0.000 1.264 369 F CB -0.183 38.814 39.000 -0.005 0.000 1.001 369 F HN -0.197 nan 8.300 nan 0.000 0.479 370 R N 0.263 120.550 120.500 -0.355 0.000 2.120 370 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 370 R C 1.399 177.483 176.300 -0.360 0.000 1.123 370 R CA 1.621 57.450 56.100 -0.451 0.000 0.975 370 R CB -0.441 29.631 30.300 -0.380 0.000 0.866 370 R HN 0.241 nan 8.270 nan 0.000 0.446 371 N N -0.181 118.324 118.700 -0.325 0.000 2.449 371 N HA 0.015 4.755 4.740 -0.001 0.000 0.191 371 N C 0.531 175.939 175.510 -0.169 0.000 1.161 371 N CA 1.077 53.978 53.050 -0.249 0.000 0.863 371 N CB 0.836 39.158 38.487 -0.275 0.000 0.980 371 N HN 0.516 nan 8.380 nan 0.000 0.458 372 G N 0.397 109.082 108.800 -0.193 0.000 2.136 372 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 372 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 372 G C 0.793 175.662 174.900 -0.053 0.000 0.989 372 G CA 0.042 45.051 45.100 -0.151 0.000 0.682 372 G HN 0.263 nan 8.290 nan 0.000 0.522 373 L N -0.597 120.654 121.223 0.046 0.000 2.275 373 L HA 0.267 4.606 4.340 -0.001 0.000 0.215 373 L C 1.707 178.531 176.870 -0.076 0.000 1.119 373 L CA 1.427 56.310 54.840 0.073 0.000 0.790 373 L CB -0.286 41.927 42.059 0.257 0.000 0.919 373 L HN 0.502 nan 8.230 nan 0.000 0.443 374 C N -2.719 116.524 119.300 -0.095 0.000 3.154 374 C HA 0.380 4.839 4.460 -0.001 0.000 0.312 374 C C 1.689 176.701 174.990 0.036 0.000 1.349 374 C CA -0.880 58.013 59.018 -0.210 0.000 1.518 374 C CB 2.242 29.621 27.740 -0.601 0.000 1.934 374 C HN 0.274 nan 8.230 nan 0.000 0.462 375 R N 0.367 120.899 120.500 0.053 0.000 2.307 375 R HA 0.226 4.565 4.340 -0.001 0.000 0.200 375 R C -0.257 176.226 176.300 0.305 0.000 0.893 375 R CA 0.403 56.577 56.100 0.123 0.000 1.042 375 R CB 0.194 30.516 30.300 0.036 0.000 1.059 375 R HN 0.645 nan 8.270 nan 0.000 0.530 376 N N 0.668 119.533 118.700 0.275 0.000 2.225 376 N HA 0.257 4.996 4.740 -0.001 0.000 0.298 376 N C -1.739 173.783 175.510 0.019 0.000 1.076 376 N CA -0.613 52.574 53.050 0.227 0.000 0.792 376 N CB 2.836 41.405 38.487 0.137 0.000 1.498 376 N HN -0.122 nan 8.380 nan 0.000 0.474 377 L N 1.480 122.554 121.223 -0.249 0.000 2.362 377 L HA 0.529 4.869 4.340 -0.001 0.000 0.275 377 L C -1.261 175.489 176.870 -0.200 0.000 0.998 377 L CA -0.677 53.903 54.840 -0.434 0.000 0.820 377 L CB 1.740 43.135 42.059 -1.107 0.000 1.270 377 L HN 0.256 nan 8.230 nan 0.000 0.415 378 V N 4.345 124.218 119.914 -0.068 0.000 2.394 378 V HA 0.679 4.799 4.120 -0.001 0.000 0.282 378 V C -0.022 176.064 176.094 -0.014 0.000 1.031 378 V CA -0.351 61.926 62.300 -0.038 0.000 0.881 378 V CB 0.975 32.816 31.823 0.029 0.000 0.982 378 V HN 1.049 nan 8.190 nan 0.000 0.451 379 C N 1.678 120.930 119.300 -0.079 0.000 3.332 379 C HA 0.902 5.362 4.460 -0.001 0.000 0.329 379 C C 0.518 175.586 174.990 0.130 0.000 1.434 379 C CA -0.144 58.877 59.018 0.005 0.000 1.314 379 C CB 1.228 28.931 27.740 -0.061 0.000 1.664 379 C HN 0.904 nan 8.230 nan 0.000 0.457 380 T N -2.085 112.581 114.554 0.186 0.000 2.920 380 T HA 0.419 4.768 4.350 -0.001 0.000 0.292 380 T C -0.272 174.616 174.700 0.312 0.000 1.093 380 T CA -0.201 62.044 62.100 0.243 0.000 0.944 380 T CB 0.133 69.095 68.868 0.157 0.000 1.605 380 T HN 0.731 nan 8.240 nan 0.000 0.590 381 D N 1.712 122.225 120.400 0.189 0.000 2.551 381 D HA 0.180 4.819 4.640 -0.001 0.000 0.223 381 D C 0.324 176.633 176.300 0.015 0.000 1.144 381 D CA -0.147 53.931 54.000 0.130 0.000 1.025 381 D CB 0.497 41.318 40.800 0.035 0.000 1.085 381 D HN 0.204 nan 8.370 nan 0.000 0.506 382 L N 0.434 121.615 121.223 -0.070 0.000 2.513 382 L HA 0.179 4.519 4.340 -0.001 0.000 0.222 382 L C 0.462 177.051 176.870 -0.467 0.000 1.096 382 L CA 0.352 54.977 54.840 -0.359 0.000 0.857 382 L CB -0.484 41.226 42.059 -0.582 0.000 1.026 382 L HN 0.108 nan 8.230 nan 0.000 0.469 383 F N 0.202 120.143 119.950 -0.016 0.000 2.411 383 F HA 0.280 4.806 4.527 -0.001 0.000 0.350 383 F C 1.673 177.405 175.800 -0.113 0.000 1.114 383 F CA -0.163 57.814 58.000 -0.038 0.000 1.135 383 F CB 1.033 40.072 39.000 0.064 0.000 1.120 383 F HN -0.078 nan 8.300 nan 0.000 0.495 384 T N -1.183 113.385 114.554 0.024 0.000 3.026 384 T HA 0.153 4.502 4.350 -0.001 0.000 0.245 384 T C 1.450 176.182 174.700 0.054 0.000 1.004 384 T CA 0.063 62.101 62.100 -0.104 0.000 1.069 384 T CB 0.062 68.862 68.868 -0.113 0.000 1.005 384 T HN 0.406 nan 8.240 nan 0.000 0.472 385 R N 1.222 121.788 120.500 0.109 0.000 2.507 385 R HA 0.600 4.939 4.340 -0.001 0.000 0.298 385 R C 0.774 177.161 176.300 0.145 0.000 0.999 385 R CA 0.531 56.703 56.100 0.119 0.000 1.082 385 R CB 0.629 30.982 30.300 0.088 0.000 1.246 385 R HN 0.694 nan 8.270 nan 0.000 0.553 386 G N 0.450 109.361 108.800 0.186 0.000 2.707 386 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 386 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 386 G C -0.704 174.254 174.900 0.097 0.000 1.315 386 G CA -0.967 44.207 45.100 0.123 0.000 0.832 386 G HN 0.112 nan 8.290 nan 0.000 0.573 387 I N 1.373 121.926 120.570 -0.029 0.000 2.312 387 I HA 0.317 4.486 4.170 -0.001 0.000 0.290 387 I C 0.247 176.402 176.117 0.063 0.000 1.008 387 I CA -0.379 60.882 61.300 -0.065 0.000 1.226 387 I CB 1.530 39.366 38.000 -0.273 0.000 1.371 387 I HN 0.613 nan 8.210 nan 0.000 0.468 388 D N 6.873 127.367 120.400 0.156 0.000 2.559 388 D HA 0.167 4.806 4.640 -0.001 0.000 0.234 388 D C 0.064 176.425 176.300 0.102 0.000 1.226 388 D CA -0.154 53.919 54.000 0.122 0.000 0.830 388 D CB 0.023 40.902 40.800 0.132 0.000 1.028 388 D HN 0.299 nan 8.370 nan 0.000 0.492 389 I N 1.412 122.041 120.570 0.098 0.000 2.301 389 I HA 0.107 4.277 4.170 -0.001 0.000 0.292 389 I C 1.699 177.813 176.117 -0.006 0.000 1.046 389 I CA -0.447 60.858 61.300 0.009 0.000 1.282 389 I CB 1.617 39.587 38.000 -0.051 0.000 1.409 389 I HN -0.012 nan 8.210 nan 0.000 0.484 390 Q N 5.263 125.049 119.800 -0.022 0.000 2.124 390 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 390 Q C 2.143 178.130 176.000 -0.023 0.000 0.977 390 Q CA 1.950 57.745 55.803 -0.014 0.000 0.850 390 Q CB 0.159 28.886 28.738 -0.017 0.000 0.901 390 Q HN 0.904 nan 8.270 nan 0.000 0.429 391 A N 0.128 122.910 122.820 -0.063 0.000 2.019 391 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 391 A C 1.020 178.585 177.584 -0.032 0.000 1.164 391 A CA 0.501 52.497 52.037 -0.068 0.000 0.644 391 A CB -0.256 18.661 19.000 -0.138 0.000 0.805 391 A HN 0.211 nan 8.150 nan 0.000 0.449 392 V N 2.669 122.572 119.914 -0.019 0.000 2.434 392 V HA -0.005 4.114 4.120 -0.001 0.000 0.281 392 V C 0.824 176.963 176.094 0.076 0.000 1.005 392 V CA 0.785 63.122 62.300 0.061 0.000 1.089 392 V CB -0.274 31.620 31.823 0.120 0.000 0.978 392 V HN 0.819 nan 8.190 nan 0.000 0.474 393 N N 3.753 122.516 118.700 0.105 0.000 2.159 393 N HA 0.091 4.830 4.740 -0.001 0.000 0.217 393 N C -0.577 175.018 175.510 0.141 0.000 1.223 393 N CA -0.029 53.103 53.050 0.136 0.000 0.896 393 N CB 1.203 39.800 38.487 0.182 0.000 1.064 393 N HN 0.375 nan 8.380 nan 0.000 0.518 394 V N 1.207 121.187 119.914 0.109 0.000 2.567 394 V HA 0.392 4.511 4.120 -0.001 0.000 0.298 394 V C -0.709 175.428 176.094 0.073 0.000 1.047 394 V CA -0.861 61.473 62.300 0.057 0.000 0.880 394 V CB 2.098 33.936 31.823 0.026 0.000 1.009 394 V HN -0.110 nan 8.190 nan 0.000 0.429 395 V N 6.323 126.276 119.914 0.065 0.000 2.483 395 V HA 0.574 4.693 4.120 -0.001 0.000 0.295 395 V C -0.232 175.928 176.094 0.110 0.000 1.035 395 V CA -0.426 61.936 62.300 0.102 0.000 0.896 395 V CB 1.981 33.883 31.823 0.132 0.000 0.986 395 V HN 0.697 nan 8.190 nan 0.000 0.447 396 I N 4.047 124.704 120.570 0.146 0.000 2.466 396 I HA 0.409 4.579 4.170 -0.001 0.000 0.289 396 I C -0.434 175.842 176.117 0.265 0.000 1.026 396 I CA -0.572 60.822 61.300 0.156 0.000 1.078 396 I CB 1.983 40.036 38.000 0.088 0.000 1.249 396 I HN 0.485 nan 8.210 nan 0.000 0.429 397 N N 5.855 124.712 118.700 0.261 0.000 2.645 397 N HA 0.120 4.859 4.740 -0.001 0.000 0.233 397 N C 0.583 176.268 175.510 0.292 0.000 1.058 397 N CA -0.093 53.137 53.050 0.300 0.000 0.942 397 N CB 0.646 39.281 38.487 0.247 0.000 1.210 397 N HN 0.570 nan 8.380 nan 0.000 0.512 398 F N 1.445 121.491 119.950 0.160 0.000 2.171 398 F HA -0.050 4.476 4.527 -0.003 0.000 0.300 398 F C 0.095 175.970 175.800 0.125 0.000 1.090 398 F CA 1.009 59.074 58.000 0.109 0.000 1.293 398 F CB 0.468 39.517 39.000 0.081 0.000 1.013 398 F HN 0.190 nan 8.300 nan 0.000 0.486 399 D N 0.198 120.757 120.400 0.266 0.000 2.303 399 D HA 0.102 4.742 4.640 -0.001 0.000 0.236 399 D C -0.954 175.471 176.300 0.208 0.000 1.068 399 D CA -0.412 53.697 54.000 0.182 0.000 0.830 399 D CB 0.950 41.874 40.800 0.206 0.000 1.109 399 D HN -0.082 nan 8.370 nan 0.000 0.496 400 F N 3.778 123.766 119.950 0.063 0.000 2.578 400 F HA 0.164 4.690 4.527 -0.001 0.000 0.376 400 F C -1.790 174.062 175.800 0.087 0.000 1.085 400 F CA -1.373 56.679 58.000 0.085 0.000 1.260 400 F CB 0.415 39.445 39.000 0.050 0.000 1.095 400 F HN 0.153 nan 8.300 nan 0.000 0.573 401 P HA 0.093 nan 4.420 nan 0.000 0.272 401 P C -0.298 176.880 177.300 -0.204 0.000 1.240 401 P CA -0.087 62.839 63.100 -0.290 0.000 0.791 401 P CB 0.749 32.258 31.700 -0.318 0.000 0.978 402 K N -0.029 120.330 120.400 -0.069 0.000 2.168 402 K HA 0.154 4.474 4.320 -0.001 0.000 0.201 402 K C 0.594 177.186 176.600 -0.014 0.000 1.049 402 K CA 0.689 56.975 56.287 -0.001 0.000 0.974 402 K CB -0.090 32.420 32.500 0.018 0.000 0.792 402 K HN 0.325 nan 8.250 nan 0.000 0.463 403 L N 0.273 121.477 121.223 -0.032 0.000 2.334 403 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 403 L C 1.167 178.023 176.870 -0.023 0.000 1.036 403 L CA -0.580 54.250 54.840 -0.017 0.000 0.807 403 L CB 1.590 43.647 42.059 -0.003 0.000 1.231 403 L HN 0.044 nan 8.230 nan 0.000 0.438 404 A N 1.533 124.343 122.820 -0.016 0.000 1.933 404 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 404 A C 1.897 179.484 177.584 0.006 0.000 1.175 404 A CA 1.467 53.496 52.037 -0.013 0.000 0.628 404 A CB -0.351 18.634 19.000 -0.026 0.000 0.814 404 A HN 0.912 nan 8.150 nan 0.000 0.444 405 E N -0.289 119.912 120.200 0.001 0.000 2.110 405 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 405 E C 2.005 178.640 176.600 0.058 0.000 0.988 405 E CA 1.700 58.103 56.400 0.005 0.000 0.804 405 E CB -0.654 29.085 29.700 0.065 0.000 0.745 405 E HN 0.591 nan 8.360 nan 0.000 0.458 406 T N 0.297 114.879 114.554 0.047 0.000 2.684 406 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 406 T C 1.612 176.262 174.700 -0.084 0.000 1.036 406 T CA 1.544 63.648 62.100 0.007 0.000 1.148 406 T CB -0.559 68.283 68.868 -0.043 0.000 0.863 406 T HN 0.258 nan 8.240 nan 0.000 0.436 407 Y N 1.613 121.788 120.300 -0.209 0.000 2.145 407 Y HA -0.077 4.472 4.550 -0.001 0.000 0.286 407 Y C 2.234 178.012 175.900 -0.204 0.000 1.145 407 Y CA 0.947 58.894 58.100 -0.256 0.000 1.148 407 Y CB -0.590 37.714 38.460 -0.259 0.000 0.981 407 Y HN 0.093 nan 8.280 nan 0.000 0.507 408 L N 0.015 121.235 121.223 -0.004 0.000 2.013 408 L HA -0.298 4.041 4.340 -0.001 0.000 0.212 408 L C 2.087 178.797 176.870 -0.267 0.000 1.073 408 L CA 2.393 57.147 54.840 -0.144 0.000 0.753 408 L CB -0.891 41.037 42.059 -0.218 0.000 0.890 408 L HN 0.340 nan 8.230 nan 0.000 0.432 409 H N -1.375 117.629 119.070 -0.110 0.000 2.521 409 H HA -0.005 4.550 4.556 -0.001 0.000 0.286 409 H C 2.151 177.372 175.328 -0.179 0.000 1.034 409 H CA 0.970 56.962 56.048 -0.094 0.000 1.278 409 H CB 0.086 29.822 29.762 -0.043 0.000 1.386 409 H HN 0.339 nan 8.280 nan 0.000 0.567 410 R N -0.296 120.011 120.500 -0.321 0.000 2.100 410 R HA 0.024 4.363 4.340 -0.001 0.000 0.220 410 R C 0.909 177.012 176.300 -0.327 0.000 1.091 410 R CA 0.725 56.445 56.100 -0.633 0.000 0.986 410 R CB 0.458 30.080 30.300 -1.129 0.000 0.888 410 R HN 0.246 nan 8.270 nan 0.000 0.444 411 I N -0.389 119.975 120.570 -0.343 0.000 4.057 411 I HA 0.140 4.309 4.170 -0.001 0.000 0.334 411 I C 0.887 176.929 176.117 -0.125 0.000 1.308 411 I CA 0.268 61.412 61.300 -0.259 0.000 1.125 411 I CB 0.099 37.830 38.000 -0.448 0.000 1.034 411 I HN -0.044 nan 8.210 nan 0.000 0.401 412 G N 4.113 112.852 108.800 -0.103 0.000 2.329 412 G HA2 0.573 4.532 3.960 -0.001 0.000 0.309 412 G HA3 0.573 4.532 3.960 -0.001 0.000 0.309 412 G C -0.060 174.818 174.900 -0.037 0.000 1.110 412 G CA -0.428 44.643 45.100 -0.048 0.000 0.923 412 G HN 0.236 nan 8.290 nan 0.000 0.430 413 R N 2.254 122.738 120.500 -0.026 0.000 2.574 413 R HA 0.529 4.868 4.340 -0.001 0.000 0.288 413 R C -0.256 176.043 176.300 -0.002 0.000 1.004 413 R CA -0.688 55.405 56.100 -0.011 0.000 0.895 413 R CB 1.163 31.466 30.300 0.006 0.000 1.191 413 R HN 0.358 nan 8.270 nan 0.000 0.444 421 G N 2.523 111.381 108.800 0.097 0.000 2.355 421 G HA2 0.487 4.446 3.960 -0.001 0.000 0.296 421 G HA3 0.487 4.446 3.960 -0.001 0.000 0.296 421 G C -2.128 172.799 174.900 0.046 0.000 1.507 421 G CA -0.804 44.358 45.100 0.103 0.000 0.823 421 G HN 0.355 nan 8.290 nan 0.000 0.569 422 L N 0.350 121.575 121.223 0.003 0.000 2.325 422 L HA 0.795 5.135 4.340 -0.001 0.000 0.278 422 L C 0.463 177.310 176.870 -0.037 0.000 1.023 422 L CA -1.069 53.723 54.840 -0.081 0.000 0.811 422 L CB 2.099 44.039 42.059 -0.199 0.000 1.249 422 L HN 0.809 nan 8.230 nan 0.000 0.431 423 A N 4.508 127.306 122.820 -0.037 0.000 2.291 423 A HA 0.748 5.068 4.320 -0.001 0.000 0.311 423 A C -0.706 176.921 177.584 0.071 0.000 1.224 423 A CA -0.340 51.709 52.037 0.020 0.000 0.821 423 A CB 0.441 19.451 19.000 0.017 0.000 1.172 423 A HN 0.648 nan 8.150 nan 0.000 0.494 424 I N 3.238 123.868 120.570 0.099 0.000 2.362 424 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 424 I C -0.533 175.693 176.117 0.181 0.000 0.994 424 I CA -0.552 60.830 61.300 0.138 0.000 1.158 424 I CB 1.625 39.667 38.000 0.071 0.000 1.315 424 I HN 0.583 nan 8.210 nan 0.000 0.451 425 N N 7.959 126.806 118.700 0.245 0.000 2.419 425 N HA 0.415 5.154 4.740 -0.001 0.000 0.277 425 N C -0.872 174.755 175.510 0.196 0.000 1.006 425 N CA -0.518 52.716 53.050 0.307 0.000 0.923 425 N CB 2.303 41.058 38.487 0.447 0.000 1.140 425 N HN 0.403 nan 8.380 nan 0.000 0.488 426 L N 3.756 125.059 121.223 0.133 0.000 2.261 426 L HA 0.427 4.767 4.340 -0.001 0.000 0.289 426 L C -0.050 176.804 176.870 -0.027 0.000 1.059 426 L CA -0.400 54.435 54.840 -0.008 0.000 0.816 426 L CB 0.471 42.428 42.059 -0.171 0.000 1.191 426 L HN 0.290 nan 8.230 nan 0.000 0.431 427 I N 3.013 123.548 120.570 -0.058 0.000 2.339 427 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 427 I C 0.696 176.667 176.117 -0.242 0.000 0.994 427 I CA -0.108 61.105 61.300 -0.146 0.000 1.191 427 I CB 1.777 39.682 38.000 -0.158 0.000 1.343 427 I HN 0.546 nan 8.210 nan 0.000 0.458 428 T N 2.142 116.569 114.554 -0.212 0.000 2.936 428 T HA 0.272 4.622 4.350 -0.001 0.000 0.282 428 T C 1.108 175.767 174.700 -0.069 0.000 1.003 428 T CA -0.404 61.541 62.100 -0.259 0.000 1.005 428 T CB 1.446 70.229 68.868 -0.142 0.000 1.097 428 T HN 0.481 nan 8.240 nan 0.000 0.532 429 Y N 0.963 121.209 120.300 -0.090 0.000 2.151 429 Y HA -0.171 4.379 4.550 -0.001 0.000 0.284 429 Y C 1.859 177.754 175.900 -0.009 0.000 1.166 429 Y CA 2.220 60.356 58.100 0.061 0.000 1.163 429 Y CB -0.593 37.917 38.460 0.084 0.000 0.974 429 Y HN 0.696 nan 8.280 nan 0.000 0.511 430 D N -0.143 120.279 120.400 0.037 0.000 2.351 430 D HA -0.131 4.508 4.640 -0.001 0.000 0.216 430 D C 1.038 177.331 176.300 -0.012 0.000 0.968 430 D CA 1.220 55.226 54.000 0.010 0.000 0.899 430 D CB -0.219 40.633 40.800 0.085 0.000 0.907 430 D HN 0.507 nan 8.370 nan 0.000 0.514 431 D N -0.244 120.120 120.400 -0.061 0.000 2.349 431 D HA 0.002 4.641 4.640 -0.001 0.000 0.214 431 D C 2.025 178.241 176.300 -0.139 0.000 1.063 431 D CA -0.032 53.955 54.000 -0.022 0.000 0.847 431 D CB 0.226 41.003 40.800 -0.039 0.000 0.933 431 D HN 0.421 nan 8.370 nan 0.000 0.513 432 R N 0.251 120.580 120.500 -0.285 0.000 2.105 432 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 432 R C 1.590 177.675 176.300 -0.358 0.000 1.135 432 R CA 1.132 56.976 56.100 -0.426 0.000 0.967 432 R CB -0.831 29.066 30.300 -0.672 0.000 0.861 432 R HN 0.040 nan 8.270 nan 0.000 0.442 433 F N 1.953 121.818 119.950 -0.143 0.000 2.163 433 F HA -0.003 4.524 4.527 -0.001 0.000 0.297 433 F C 2.135 177.911 175.800 -0.040 0.000 1.094 433 F CA 1.019 58.965 58.000 -0.090 0.000 1.290 433 F CB -0.450 38.508 39.000 -0.071 0.000 1.017 433 F HN 0.020 nan 8.300 nan 0.000 0.483 434 N N 0.435 119.257 118.700 0.203 0.000 2.142 434 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 434 N C 1.961 177.631 175.510 0.267 0.000 1.023 434 N CA 0.826 54.015 53.050 0.233 0.000 0.852 434 N CB -0.794 37.881 38.487 0.313 0.000 0.998 434 N HN 0.187 nan 8.380 nan 0.000 0.424 435 L N 1.855 123.107 121.223 0.049 0.000 2.012 435 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 435 L C 2.170 178.980 176.870 -0.101 0.000 1.073 435 L CA 1.854 56.576 54.840 -0.197 0.000 0.748 435 L CB -0.598 41.125 42.059 -0.559 0.000 0.891 435 L HN 0.078 nan 8.230 nan 0.000 0.431 436 K N -1.407 118.939 120.400 -0.090 0.000 2.001 436 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 436 K C 2.356 178.944 176.600 -0.021 0.000 1.048 436 K CA 1.396 57.643 56.287 -0.068 0.000 0.932 436 K CB -0.304 32.163 32.500 -0.055 0.000 0.715 436 K HN 0.405 nan 8.250 nan 0.000 0.437 437 S N 0.706 116.419 115.700 0.022 0.000 2.370 437 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 437 S C 1.942 176.538 174.600 -0.007 0.000 1.033 437 S CA 1.386 59.599 58.200 0.020 0.000 1.011 437 S CB -0.253 62.975 63.200 0.046 0.000 0.852 437 S HN 0.342 nan 8.310 nan 0.000 0.457 438 I N 0.966 121.532 120.570 -0.007 0.000 2.286 438 I HA -0.095 4.075 4.170 -0.001 0.000 0.245 438 I C 2.683 178.730 176.117 -0.116 0.000 1.104 438 I CA 1.170 62.426 61.300 -0.074 0.000 1.397 438 I CB -0.424 37.507 38.000 -0.115 0.000 1.072 438 I HN 0.374 nan 8.210 nan 0.000 0.417 439 E N 0.765 120.904 120.200 -0.102 0.000 2.097 439 E HA -0.284 4.065 4.350 -0.001 0.000 0.196 439 E C 2.052 178.615 176.600 -0.062 0.000 1.000 439 E CA 1.609 57.952 56.400 -0.094 0.000 0.804 439 E CB -0.068 29.579 29.700 -0.087 0.000 0.740 439 E HN 0.544 nan 8.360 nan 0.000 0.454 440 E N 0.326 120.498 120.200 -0.047 0.000 2.072 440 E HA -0.178 4.171 4.350 -0.001 0.000 0.190 440 E C 2.212 178.795 176.600 -0.028 0.000 0.982 440 E CA 0.775 57.156 56.400 -0.031 0.000 0.803 440 E CB 0.021 29.709 29.700 -0.021 0.000 0.755 440 E HN 0.232 nan 8.360 nan 0.000 0.453 441 Q N 0.346 120.128 119.800 -0.031 0.000 2.046 441 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 441 Q C 2.224 178.207 176.000 -0.029 0.000 0.975 441 Q CA 0.996 56.783 55.803 -0.027 0.000 0.836 441 Q CB 0.041 28.764 28.738 -0.025 0.000 0.896 441 Q HN 0.273 nan 8.270 nan 0.000 0.428 442 L N -0.822 120.375 121.223 -0.042 0.000 2.291 442 L HA 0.042 4.382 4.340 -0.001 0.000 0.214 442 L C 1.151 178.007 176.870 -0.024 0.000 1.120 442 L CA 0.497 55.317 54.840 -0.033 0.000 0.799 442 L CB -0.497 41.536 42.059 -0.043 0.000 0.925 442 L HN 0.441 nan 8.230 nan 0.000 0.446 443 G N 0.842 109.627 108.800 -0.026 0.000 2.272 443 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.280 443 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.280 443 G C 0.172 175.062 174.900 -0.016 0.000 1.067 443 G CA 0.613 45.702 45.100 -0.019 0.000 0.902 443 G HN 0.323 nan 8.290 nan 0.000 0.500 444 T N -1.123 113.416 114.554 -0.026 0.000 2.930 444 T HA 0.644 4.994 4.350 -0.001 0.000 0.290 444 T C -0.588 174.100 174.700 -0.019 0.000 1.052 444 T CA -0.281 61.808 62.100 -0.018 0.000 1.017 444 T CB 1.879 70.738 68.868 -0.014 0.000 1.137 444 T HN 0.338 nan 8.240 nan 0.000 0.511 445 E N 2.304 122.503 120.200 -0.001 0.000 2.210 445 E HA 0.489 4.838 4.350 -0.001 0.000 0.266 445 E C -1.045 175.579 176.600 0.040 0.000 0.883 445 E CA -0.624 55.783 56.400 0.012 0.000 0.761 445 E CB 1.114 30.828 29.700 0.023 0.000 1.156 445 E HN 0.545 nan 8.360 nan 0.000 0.412 446 I N 4.780 125.388 120.570 0.063 0.000 2.328 446 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 446 I C 0.082 176.363 176.117 0.274 0.000 1.012 446 I CA -0.565 60.825 61.300 0.150 0.000 1.195 446 I CB 1.098 39.179 38.000 0.136 0.000 1.350 446 I HN 0.258 nan 8.210 nan 0.000 0.464 447 K N 7.316 127.873 120.400 0.262 0.000 2.087 447 K HA 0.439 4.759 4.320 -0.001 0.000 0.255 447 K C -2.427 174.269 176.600 0.160 0.000 0.988 447 K CA -1.621 54.817 56.287 0.252 0.000 0.915 447 K CB 0.787 33.422 32.500 0.226 0.000 1.043 447 K HN 0.231 nan 8.250 nan 0.000 0.457 448 P HA 0.053 nan 4.420 nan 0.000 0.271 448 P C -0.114 176.952 177.300 -0.390 0.000 1.216 448 P CA -0.130 62.641 63.100 -0.548 0.000 0.771 448 P CB 0.425 31.890 31.700 -0.391 0.000 0.864 449 I N 5.225 125.496 120.570 -0.499 0.000 2.741 449 I HA 0.024 4.193 4.170 -0.001 0.000 0.288 449 I C -1.640 174.166 176.117 -0.518 0.000 1.192 449 I CA -1.308 59.621 61.300 -0.618 0.000 1.426 449 I CB 0.473 38.225 38.000 -0.413 0.000 1.367 449 I HN 0.313 nan 8.210 nan 0.000 0.563 450 P HA 0.215 nan 4.420 nan 0.000 0.281 450 P C 0.131 177.280 177.300 -0.252 0.000 1.281 450 P CA -0.546 62.352 63.100 -0.336 0.000 0.811 450 P CB 0.990 32.527 31.700 -0.272 0.000 1.154 451 S N -1.030 114.573 115.700 -0.161 0.000 2.453 451 S HA 0.002 4.471 4.470 -0.001 0.000 0.231 451 S C 0.624 175.165 174.600 -0.099 0.000 1.005 451 S CA 0.416 58.545 58.200 -0.119 0.000 0.949 451 S CB -0.577 62.574 63.200 -0.082 0.000 0.774 451 S HN 0.445 nan 8.310 nan 0.000 0.510 452 N N 1.064 119.708 118.700 -0.095 0.000 2.461 452 N HA 0.425 5.164 4.740 -0.001 0.000 0.284 452 N C -1.566 173.909 175.510 -0.058 0.000 1.049 452 N CA -0.281 52.732 53.050 -0.061 0.000 0.889 452 N CB 1.804 40.271 38.487 -0.034 0.000 1.365 452 N HN 0.226 nan 8.380 nan 0.000 0.499 453 I N 1.248 121.797 120.570 -0.036 0.000 2.337 453 I HA 0.008 4.177 4.170 -0.001 0.000 0.291 453 I C 0.620 176.800 176.117 0.106 0.000 1.046 453 I CA -0.529 60.792 61.300 0.036 0.000 1.324 453 I CB 0.533 38.553 38.000 0.033 0.000 1.409 453 I HN 0.309 nan 8.210 nan 0.000 0.494 454 D N 6.636 127.093 120.400 0.096 0.000 2.520 454 D HA -0.087 4.552 4.640 -0.001 0.000 0.243 454 D C 1.052 177.373 176.300 0.034 0.000 1.160 454 D CA 0.638 54.669 54.000 0.051 0.000 0.877 454 D CB 0.851 41.690 40.800 0.065 0.000 1.150 454 D HN 0.420 nan 8.370 nan 0.000 0.494 455 K N 1.468 121.737 120.400 -0.219 0.000 2.280 455 K HA -0.131 4.189 4.320 -0.001 0.000 0.202 455 K C 1.911 178.259 176.600 -0.420 0.000 1.047 455 K CA 1.151 57.085 56.287 -0.590 0.000 0.942 455 K CB 0.035 31.753 32.500 -1.303 0.000 0.739 455 K HN 0.476 nan 8.250 nan 0.000 0.457 456 S N 0.625 116.239 115.700 -0.143 0.000 2.474 456 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 456 S C 1.738 176.365 174.600 0.044 0.000 0.997 456 S CA 0.619 58.835 58.200 0.025 0.000 0.949 456 S CB -0.305 62.947 63.200 0.088 0.000 0.766 456 S HN 0.215 nan 8.310 nan 0.000 0.517 457 L N -0.236 121.041 121.223 0.091 0.000 2.395 457 L HA 0.106 4.446 4.340 -0.001 0.000 0.218 457 L C 1.866 178.880 176.870 0.241 0.000 1.130 457 L CA 0.984 55.926 54.840 0.169 0.000 0.826 457 L CB -0.331 41.854 42.059 0.209 0.000 0.941 457 L HN 0.744 nan 8.230 nan 0.000 0.451 458 Y N -4.352 115.954 120.300 0.009 0.000 2.831 458 Y HA 0.374 4.923 4.550 -0.001 0.000 0.296 458 Y C -0.302 175.612 175.900 0.022 0.000 0.958 458 Y CA -0.970 57.139 58.100 0.015 0.000 1.179 458 Y CB -0.283 38.187 38.460 0.017 0.000 1.436 458 Y HN -0.252 nan 8.280 nan 0.000 0.588 459 V N 2.564 122.226 119.914 -0.419 0.000 2.347 459 V HA 0.688 4.807 4.120 -0.001 0.000 0.280 459 V C 1.116 177.194 176.094 -0.027 0.000 1.021 459 V CA 0.146 62.278 62.300 -0.280 0.000 0.847 459 V CB 0.910 32.491 31.823 -0.403 0.000 0.990 459 V HN 0.454 nan 8.190 nan 0.000 0.444 460 A N 3.720 126.543 122.820 0.006 0.000 2.014 460 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 460 A C 1.982 179.585 177.584 0.032 0.000 1.163 460 A CA 1.308 53.361 52.037 0.026 0.000 0.652 460 A CB -0.177 18.832 19.000 0.015 0.000 0.808 460 A HN 0.965 nan 8.150 nan 0.000 0.449 461 E N -1.223 118.998 120.200 0.035 0.000 2.118 461 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 461 E C 0.306 176.863 176.600 -0.071 0.000 0.992 461 E CA 0.746 57.133 56.400 -0.021 0.000 0.804 461 E CB -0.572 29.100 29.700 -0.046 0.000 0.741 461 E HN 0.646 nan 8.360 nan 0.000 0.458 462 Y N 0.000 120.260 120.300 -0.066 0.000 2.660 462 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 462 Y CA 0.000 58.066 58.100 -0.057 0.000 1.940 462 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 462 Y HN 0.000 nan 8.280 nan 0.000 0.758