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 1gvj_1_A DATA FIRST_RESID 296 DATA SEQUENCE MNHKPKGTFK DYVRDRADLN KDKPVIPAAA LAGYTGSGPI QLWQFLLELL DATA SEQUENCE TDKSCQSFIS WTGDGWEFKL SDPDEVARRW GKRKNKPKMN YEKLSRGLRY DATA SEQUENCE YYDKNIIHKT AGKRYVYRFV CDLQSLLGYT PEELHAMLDV KP 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 296 M HA 0.000 nan 4.480 nan 0.000 0.227 296 M C 0.000 176.304 176.300 0.007 0.000 1.140 296 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 296 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 297 N N -0.124 118.589 118.700 0.023 0.000 2.859 297 N HA 0.554 5.296 4.740 0.004 0.000 0.250 297 N C -1.532 174.039 175.510 0.101 0.000 1.341 297 N CA -0.734 52.345 53.050 0.047 0.000 0.881 297 N CB 0.925 39.423 38.487 0.018 0.000 1.516 297 N HN 0.266 nan 8.380 nan 0.000 0.503 298 H N -0.555 118.515 119.070 -0.001 0.000 2.679 298 H HA 0.653 5.211 4.556 0.003 0.000 0.367 298 H C -1.118 174.214 175.328 0.006 0.000 1.162 298 H CA -0.517 55.535 56.048 0.007 0.000 1.181 298 H CB 1.335 31.104 29.762 0.012 0.000 1.693 298 H HN 0.608 nan 8.280 nan 0.000 0.538 299 K N 4.091 124.052 120.400 -0.731 0.000 2.123 299 K HA 0.268 4.590 4.320 0.004 0.000 0.248 299 K C -1.849 174.361 176.600 -0.649 0.000 0.969 299 K CA -1.848 54.141 56.287 -0.498 0.000 0.882 299 K CB 1.104 33.439 32.500 -0.276 0.000 1.080 299 K HN 0.425 nan 8.250 nan 0.000 0.441 300 P HA -0.188 nan 4.420 nan 0.000 0.217 300 P C -0.917 176.335 177.300 -0.081 0.000 1.148 300 P CA 1.490 64.517 63.100 -0.123 0.000 0.834 300 P CB 0.281 31.945 31.700 -0.060 0.000 0.783 301 K N -1.442 118.889 120.400 -0.116 0.000 2.565 301 K HA 0.547 4.869 4.320 0.004 0.000 0.251 301 K C -0.847 175.753 176.600 -0.001 0.000 0.956 301 K CA -0.541 55.738 56.287 -0.013 0.000 0.809 301 K CB 2.311 34.817 32.500 0.008 0.000 1.267 301 K HN 0.050 nan 8.250 nan 0.000 0.438 302 G N 1.990 110.845 108.800 0.091 0.000 3.383 302 G HA2 -0.179 3.783 3.960 0.004 0.000 0.685 302 G HA3 -0.179 3.783 3.960 0.004 0.000 0.685 302 G C -0.151 174.850 174.900 0.169 0.000 1.104 302 G CA -0.361 44.807 45.100 0.113 0.000 0.957 302 G HN 0.642 nan 8.290 nan 0.000 0.461 303 T N 0.521 115.198 114.554 0.205 0.000 2.849 303 T HA 0.637 4.989 4.350 0.004 0.000 0.276 303 T C 1.381 176.211 174.700 0.216 0.000 0.971 303 T CA 0.222 62.461 62.100 0.231 0.000 0.949 303 T CB 1.203 70.177 68.868 0.176 0.000 1.093 303 T HN 1.179 nan 8.240 nan 0.000 0.545 304 F N 0.861 120.867 119.950 0.093 0.000 2.171 304 F HA 0.089 4.618 4.527 0.003 0.000 0.300 304 F C 2.475 178.370 175.800 0.157 0.000 1.090 304 F CA 1.550 59.612 58.000 0.103 0.000 1.293 304 F CB -0.372 38.661 39.000 0.054 0.000 1.013 304 F HN 0.679 nan 8.300 nan 0.000 0.486 305 K N 0.184 120.616 120.400 0.052 0.000 2.063 305 K HA -0.206 4.116 4.320 0.004 0.000 0.208 305 K C 1.763 178.318 176.600 -0.075 0.000 1.048 305 K CA 1.985 58.244 56.287 -0.047 0.000 0.928 305 K CB -0.317 32.209 32.500 0.044 0.000 0.713 305 K HN 0.260 nan 8.250 nan 0.000 0.442 306 D N -0.397 120.005 120.400 0.003 0.000 2.117 306 D HA -0.188 4.454 4.640 0.004 0.000 0.198 306 D C 1.749 178.045 176.300 -0.006 0.000 0.982 306 D CA 0.993 54.999 54.000 0.011 0.000 0.828 306 D CB -0.382 40.453 40.800 0.059 0.000 0.967 306 D HN 0.283 nan 8.370 nan 0.000 0.464 307 Y N 2.097 122.313 120.300 -0.139 0.000 2.097 307 Y HA -0.260 4.292 4.550 0.003 0.000 0.282 307 Y C 2.264 178.030 175.900 -0.224 0.000 1.152 307 Y CA 1.313 59.320 58.100 -0.154 0.000 1.136 307 Y CB -0.440 37.938 38.460 -0.136 0.000 0.975 307 Y HN -0.224 nan 8.280 nan 0.000 0.498 308 V N 1.201 120.904 119.914 -0.352 0.000 2.343 308 V HA -0.287 3.835 4.120 0.004 0.000 0.247 308 V C 2.589 178.532 176.094 -0.252 0.000 1.051 308 V CA 2.265 64.331 62.300 -0.391 0.000 1.036 308 V CB -0.754 30.809 31.823 -0.433 0.000 0.654 308 V HN 0.382 nan 8.190 nan 0.000 0.451 309 R N 0.010 120.402 120.500 -0.180 0.000 2.075 309 R HA -0.175 4.167 4.340 0.004 0.000 0.232 309 R C 2.013 178.244 176.300 -0.115 0.000 1.126 309 R CA 1.922 57.953 56.100 -0.115 0.000 0.963 309 R CB -0.317 29.940 30.300 -0.072 0.000 0.858 309 R HN 0.506 nan 8.270 nan 0.000 0.435 310 D N 0.107 120.427 120.400 -0.132 0.000 2.117 310 D HA -0.129 4.513 4.640 0.004 0.000 0.198 310 D C 2.039 178.249 176.300 -0.151 0.000 0.982 310 D CA 1.128 55.057 54.000 -0.117 0.000 0.828 310 D CB -0.112 40.628 40.800 -0.099 0.000 0.967 310 D HN 0.272 nan 8.370 nan 0.000 0.464 311 R N 0.628 120.982 120.500 -0.244 0.000 2.092 311 R HA 0.038 4.380 4.340 0.004 0.000 0.231 311 R C 2.297 178.513 176.300 -0.140 0.000 1.119 311 R CA 1.058 57.021 56.100 -0.228 0.000 0.970 311 R CB -0.202 29.885 30.300 -0.355 0.000 0.864 311 R HN 0.074 nan 8.270 nan 0.000 0.440 312 A N 1.147 123.888 122.820 -0.131 0.000 1.933 312 A HA -0.224 4.098 4.320 0.004 0.000 0.218 312 A C 1.689 179.236 177.584 -0.062 0.000 1.175 312 A CA 1.870 53.856 52.037 -0.084 0.000 0.628 312 A CB -0.445 18.510 19.000 -0.076 0.000 0.814 312 A HN 0.242 nan 8.150 nan 0.000 0.444 313 D N -0.652 119.709 120.400 -0.065 0.000 2.264 313 D HA -0.027 4.616 4.640 0.004 0.000 0.208 313 D C 1.304 177.581 176.300 -0.039 0.000 0.966 313 D CA 0.669 54.642 54.000 -0.045 0.000 0.864 313 D CB -0.119 40.656 40.800 -0.043 0.000 0.933 313 D HN 0.426 nan 8.370 nan 0.000 0.499 314 L N -0.105 121.089 121.223 -0.047 0.000 2.653 314 L HA 0.190 4.532 4.340 0.004 0.000 0.231 314 L C 0.190 177.042 176.870 -0.029 0.000 1.153 314 L CA -0.114 54.706 54.840 -0.034 0.000 0.933 314 L CB -0.130 41.907 42.059 -0.037 0.000 1.175 314 L HN -0.009 nan 8.230 nan 0.000 0.473 315 N N 0.344 119.024 118.700 -0.033 0.000 2.741 315 N HA -0.175 4.567 4.740 0.004 0.000 0.250 315 N C -0.067 175.426 175.510 -0.029 0.000 1.115 315 N CA 1.016 54.048 53.050 -0.029 0.000 0.724 315 N CB -0.981 37.493 38.487 -0.022 0.000 1.090 315 N HN 0.464 nan 8.380 nan 0.000 0.558 316 K N 0.320 120.698 120.400 -0.038 0.000 2.148 316 K HA 0.261 4.583 4.320 0.004 0.000 0.239 316 K C 0.555 177.136 176.600 -0.031 0.000 1.018 316 K CA -0.650 55.618 56.287 -0.031 0.000 0.923 316 K CB 0.665 33.139 32.500 -0.042 0.000 1.117 316 K HN -0.050 nan 8.250 nan 0.000 0.477 317 D N 0.470 120.862 120.400 -0.013 0.000 3.059 317 D HA -0.163 4.479 4.640 0.004 0.000 0.220 317 D C -0.511 175.789 176.300 0.000 0.000 1.169 317 D CA 1.285 55.285 54.000 -0.000 0.000 0.902 317 D CB -0.653 40.141 40.800 -0.010 0.000 1.116 317 D HN 0.477 nan 8.370 nan 0.000 0.417 318 K N 0.098 120.493 120.400 -0.009 0.000 3.278 318 K HA 0.167 4.489 4.320 0.004 0.000 0.200 318 K C -2.483 174.106 176.600 -0.018 0.000 1.107 318 K CA -0.893 55.388 56.287 -0.009 0.000 0.923 318 K CB 1.780 34.273 32.500 -0.012 0.000 0.787 318 K HN 0.087 nan 8.250 nan 0.000 0.481 319 P HA 0.001 nan 4.420 nan 0.000 0.268 319 P C 1.114 178.387 177.300 -0.045 0.000 1.205 319 P CA -0.104 62.971 63.100 -0.041 0.000 0.771 319 P CB 1.453 33.124 31.700 -0.049 0.000 0.858 320 V N 2.733 122.604 119.914 -0.070 0.000 2.427 320 V HA -0.129 3.993 4.120 0.004 0.000 0.248 320 V C 1.425 177.462 176.094 -0.095 0.000 1.051 320 V CA 1.476 63.711 62.300 -0.109 0.000 1.048 320 V CB -0.543 31.139 31.823 -0.236 0.000 0.666 320 V HN 0.486 nan 8.190 nan 0.000 0.456 321 I N 1.395 121.912 120.570 -0.089 0.000 2.557 321 I HA 0.363 4.535 4.170 0.004 0.000 0.277 321 I C -2.827 173.252 176.117 -0.063 0.000 1.106 321 I CA -2.611 58.646 61.300 -0.072 0.000 1.180 321 I CB 0.368 38.318 38.000 -0.084 0.000 1.392 321 I HN 0.147 nan 8.210 nan 0.000 0.506 322 P HA 0.145 nan 4.420 nan 0.000 0.271 322 P C 0.946 178.236 177.300 -0.016 0.000 1.220 322 P CA 0.118 63.210 63.100 -0.014 0.000 0.768 322 P CB 1.261 32.967 31.700 0.009 0.000 0.848 323 A N 4.583 127.404 122.820 0.001 0.000 1.908 323 A HA -0.188 4.134 4.320 0.004 0.000 0.218 323 A C 2.115 179.705 177.584 0.009 0.000 1.181 323 A CA 2.193 54.227 52.037 -0.006 0.000 0.627 323 A CB -1.562 17.500 19.000 0.104 0.000 0.818 323 A HN 0.533 nan 8.150 nan 0.000 0.445 324 A N -0.267 122.580 122.820 0.045 0.000 1.902 324 A HA 0.162 4.484 4.320 0.004 0.000 0.217 324 A C 2.491 180.099 177.584 0.040 0.000 1.181 324 A CA 2.103 54.167 52.037 0.044 0.000 0.623 324 A CB -0.946 18.085 19.000 0.053 0.000 0.818 324 A HN 1.055 nan 8.150 nan 0.000 0.443 325 A N -0.707 122.134 122.820 0.036 0.000 1.898 325 A HA 0.034 4.356 4.320 0.004 0.000 0.216 325 A C 2.106 179.733 177.584 0.071 0.000 1.181 325 A CA 1.607 53.672 52.037 0.047 0.000 0.620 325 A CB -0.549 18.468 19.000 0.029 0.000 0.819 325 A HN 0.633 nan 8.150 nan 0.000 0.442 326 L N -0.262 120.984 121.223 0.038 0.000 2.093 326 L HA -0.010 4.332 4.340 0.004 0.000 0.208 326 L C 2.608 179.535 176.870 0.094 0.000 1.085 326 L CA 2.037 56.919 54.840 0.069 0.000 0.755 326 L CB -0.662 41.372 42.059 -0.043 0.000 0.904 326 L HN 0.326 nan 8.230 nan 0.000 0.435 327 A N -0.732 122.103 122.820 0.025 0.000 1.969 327 A HA -0.011 4.311 4.320 0.004 0.000 0.218 327 A C 2.306 179.929 177.584 0.064 0.000 1.169 327 A CA 1.330 53.384 52.037 0.029 0.000 0.635 327 A CB -1.406 17.600 19.000 0.010 0.000 0.810 327 A HN 0.510 nan 8.150 nan 0.000 0.445 328 G N -1.574 107.274 108.800 0.080 0.000 2.402 328 G HA2 -0.235 3.727 3.960 0.004 0.000 0.216 328 G HA3 -0.235 3.727 3.960 0.004 0.000 0.216 328 G C 1.537 176.506 174.900 0.115 0.000 1.162 328 G CA 1.203 46.353 45.100 0.084 0.000 0.777 328 G HN 0.583 nan 8.290 nan 0.000 0.539 329 Y N 2.573 122.887 120.300 0.024 0.000 2.181 329 Y HA -0.176 4.379 4.550 0.009 0.000 0.288 329 Y C 2.972 178.896 175.900 0.041 0.000 1.146 329 Y CA 2.339 60.457 58.100 0.030 0.000 1.164 329 Y CB -0.506 37.972 38.460 0.031 0.000 0.982 329 Y HN 0.250 nan 8.280 nan 0.000 0.515 330 T N -3.158 111.351 114.554 -0.075 0.000 3.081 330 T HA 0.230 4.582 4.350 0.004 0.000 0.255 330 T C 1.618 176.283 174.700 -0.058 0.000 1.113 330 T CA 0.492 62.506 62.100 -0.143 0.000 1.082 330 T CB -0.688 68.215 68.868 0.057 0.000 0.939 330 T HN 0.745 nan 8.240 nan 0.000 0.506 331 G N 1.778 110.569 108.800 -0.015 0.000 2.249 331 G HA2 -0.318 3.644 3.960 0.004 0.000 0.273 331 G HA3 -0.318 3.644 3.960 0.004 0.000 0.273 331 G C 0.901 175.821 174.900 0.033 0.000 1.036 331 G CA 0.748 45.852 45.100 0.005 0.000 0.824 331 G HN 1.101 nan 8.290 nan 0.000 0.504 332 S N -0.882 114.853 115.700 0.058 0.000 2.561 332 S HA 0.424 4.896 4.470 0.004 0.000 0.225 332 S C 2.148 176.794 174.600 0.077 0.000 0.977 332 S CA 1.069 59.323 58.200 0.090 0.000 0.926 332 S CB 0.133 63.415 63.200 0.136 0.000 0.769 332 S HN 2.509 nan 8.310 nan 0.000 0.533 333 G N 1.786 110.618 108.800 0.054 0.000 2.498 333 G HA2 -0.195 3.767 3.960 0.004 0.000 0.251 333 G HA3 -0.195 3.767 3.960 0.004 0.000 0.251 333 G C -2.752 172.175 174.900 0.044 0.000 1.170 333 G CA -0.510 44.617 45.100 0.045 0.000 0.944 333 G HN 0.516 nan 8.290 nan 0.000 0.567 334 P HA 0.362 nan 4.420 nan 0.000 0.267 334 P C 0.662 178.000 177.300 0.063 0.000 1.200 334 P CA -0.380 62.744 63.100 0.039 0.000 0.772 334 P CB 0.255 31.972 31.700 0.029 0.000 0.855 335 I N 2.337 122.948 120.570 0.068 0.000 2.775 335 I HA -0.045 4.127 4.170 0.004 0.000 0.290 335 I C 1.003 177.240 176.117 0.201 0.000 1.203 335 I CA 0.709 62.069 61.300 0.101 0.000 1.433 335 I CB -0.691 37.404 38.000 0.157 0.000 1.354 335 I HN 0.434 nan 8.210 nan 0.000 0.579 336 Q N 3.404 123.259 119.800 0.092 0.000 2.248 336 Q HA 0.257 4.599 4.340 0.004 0.000 0.263 336 Q C 0.854 176.850 176.000 -0.007 0.000 1.007 336 Q CA -0.920 54.984 55.803 0.167 0.000 0.877 336 Q CB 1.998 30.838 28.738 0.171 0.000 1.315 336 Q HN 0.438 nan 8.270 nan 0.000 0.454 337 L N 2.339 123.544 121.223 -0.030 0.000 2.013 337 L HA -0.191 4.152 4.340 0.004 0.000 0.212 337 L C 1.924 178.724 176.870 -0.117 0.000 1.073 337 L CA 1.977 56.526 54.840 -0.485 0.000 0.753 337 L CB -0.583 41.302 42.059 -0.290 0.000 0.890 337 L HN 0.878 nan 8.230 nan 0.000 0.432 338 W N -0.461 120.852 121.300 0.022 0.000 2.374 338 W HA -0.209 4.452 4.660 0.001 0.000 0.288 338 W C 1.808 178.334 176.519 0.012 0.000 1.218 338 W CA 1.055 58.355 57.345 -0.074 0.000 1.245 338 W CB -1.259 27.987 29.460 -0.357 0.000 1.126 338 W HN 0.361 nan 8.180 nan 0.000 0.545 339 Q N -0.065 119.232 119.800 -0.838 0.000 2.123 339 Q HA -0.140 4.202 4.340 0.004 0.000 0.199 339 Q C 2.213 178.055 176.000 -0.263 0.000 0.966 339 Q CA 1.715 57.051 55.803 -0.779 0.000 0.845 339 Q CB -0.676 27.538 28.738 -0.874 0.000 0.907 339 Q HN 0.235 nan 8.270 nan 0.000 0.439 340 F N 1.319 121.092 119.950 -0.295 0.000 2.186 340 F HA -0.126 4.403 4.527 0.003 0.000 0.299 340 F C 1.660 177.374 175.800 -0.144 0.000 1.090 340 F CA 1.092 59.002 58.000 -0.151 0.000 1.307 340 F CB -0.050 38.864 39.000 -0.143 0.000 1.019 340 F HN -0.045 nan 8.300 nan 0.000 0.489 341 L N -0.465 120.641 121.223 -0.196 0.000 2.083 341 L HA -0.233 4.109 4.340 0.004 0.000 0.209 341 L C 2.507 179.196 176.870 -0.302 0.000 1.083 341 L CA 1.039 55.715 54.840 -0.273 0.000 0.752 341 L CB -0.777 41.178 42.059 -0.174 0.000 0.899 341 L HN 0.209 nan 8.230 nan 0.000 0.433 342 L N -0.255 120.859 121.223 -0.181 0.000 2.083 342 L HA -0.225 4.117 4.340 0.004 0.000 0.209 342 L C 2.659 179.407 176.870 -0.202 0.000 1.083 342 L CA 1.261 55.983 54.840 -0.198 0.000 0.752 342 L CB -0.331 41.598 42.059 -0.216 0.000 0.899 342 L HN 0.368 nan 8.230 nan 0.000 0.433 343 E N 0.564 120.616 120.200 -0.248 0.000 2.051 343 E HA -0.229 4.123 4.350 0.004 0.000 0.192 343 E C 2.360 178.793 176.600 -0.279 0.000 0.991 343 E CA 1.113 57.378 56.400 -0.225 0.000 0.799 343 E CB -0.048 29.529 29.700 -0.205 0.000 0.748 343 E HN 0.441 nan 8.360 nan 0.000 0.449 344 L N 0.631 121.591 121.223 -0.438 0.000 2.042 344 L HA -0.199 4.143 4.340 0.004 0.000 0.210 344 L C 2.631 179.288 176.870 -0.355 0.000 1.076 344 L CA 0.900 55.504 54.840 -0.393 0.000 0.749 344 L CB -0.381 41.419 42.059 -0.431 0.000 0.893 344 L HN 0.272 nan 8.230 nan 0.000 0.432 345 L N -0.372 120.610 121.223 -0.402 0.000 2.362 345 L HA -0.114 4.228 4.340 0.004 0.000 0.219 345 L C 1.873 178.677 176.870 -0.111 0.000 1.134 345 L CA 1.297 55.843 54.840 -0.491 0.000 0.807 345 L CB -0.500 40.988 42.059 -0.952 0.000 0.927 345 L HN 0.442 nan 8.230 nan 0.000 0.447 346 T N -5.626 108.901 114.554 -0.046 0.000 3.182 346 T HA 0.110 4.462 4.350 0.004 0.000 0.277 346 T C 0.098 174.777 174.700 -0.035 0.000 1.013 346 T CA -0.518 61.607 62.100 0.042 0.000 0.900 346 T CB -0.011 68.868 68.868 0.018 0.000 1.098 346 T HN -0.057 nan 8.240 nan 0.000 0.543 347 D N 1.408 121.758 120.400 -0.084 0.000 2.441 347 D HA 0.291 4.933 4.640 0.004 0.000 0.231 347 D C 0.930 177.178 176.300 -0.087 0.000 1.073 347 D CA -0.569 53.382 54.000 -0.082 0.000 0.850 347 D CB 1.806 42.546 40.800 -0.099 0.000 1.062 347 D HN 0.102 nan 8.370 nan 0.000 0.524 348 K N 1.593 121.963 120.400 -0.051 0.000 2.160 348 K HA -0.171 4.152 4.320 0.004 0.000 0.206 348 K C 1.564 178.126 176.600 -0.064 0.000 1.047 348 K CA 1.574 57.833 56.287 -0.046 0.000 0.930 348 K CB 0.160 32.646 32.500 -0.024 0.000 0.720 348 K HN 0.389 nan 8.250 nan 0.000 0.450 349 S N -0.930 114.737 115.700 -0.055 0.000 2.555 349 S HA -0.076 4.397 4.470 0.004 0.000 0.230 349 S C 1.537 176.102 174.600 -0.058 0.000 0.978 349 S CA 0.700 58.880 58.200 -0.033 0.000 0.934 349 S CB -0.284 62.915 63.200 -0.001 0.000 0.766 349 S HN 0.368 nan 8.310 nan 0.000 0.533 350 C N 1.144 120.322 119.300 -0.204 0.000 3.038 350 C HA 0.346 4.808 4.460 0.004 0.000 0.279 350 C C 2.240 176.751 174.990 -0.797 0.000 1.276 350 C CA -0.610 58.047 59.018 -0.600 0.000 1.697 350 C CB -1.197 26.153 27.740 -0.651 0.000 2.032 350 C HN 0.621 nan 8.230 nan 0.000 0.636 351 Q N 0.983 120.558 119.800 -0.374 0.000 2.368 351 Q HA -0.128 4.214 4.340 0.004 0.000 0.210 351 Q C 2.031 177.907 176.000 -0.207 0.000 0.982 351 Q CA 1.241 56.885 55.803 -0.265 0.000 0.884 351 Q CB -0.072 28.593 28.738 -0.123 0.000 0.933 351 Q HN 0.627 nan 8.270 nan 0.000 0.460 352 S N 0.169 115.769 115.700 -0.166 0.000 2.461 352 S HA -0.044 4.428 4.470 0.004 0.000 0.228 352 S C 1.239 175.875 174.600 0.060 0.000 1.005 352 S CA 0.685 58.879 58.200 -0.011 0.000 0.942 352 S CB 0.042 63.293 63.200 0.085 0.000 0.776 352 S HN 0.565 nan 8.310 nan 0.000 0.514 353 F N -0.474 119.469 119.950 -0.012 0.000 2.746 353 F HA 0.608 5.137 4.527 0.003 0.000 0.313 353 F C 0.105 175.899 175.800 -0.009 0.000 1.095 353 F CA -0.803 57.190 58.000 -0.013 0.000 1.224 353 F CB 0.527 39.523 39.000 -0.007 0.000 1.060 353 F HN -0.018 nan 8.300 nan 0.000 0.584 354 I N 1.688 122.071 120.570 -0.312 0.000 2.685 354 I HA 0.534 4.706 4.170 0.004 0.000 0.289 354 I C -1.377 174.582 176.117 -0.263 0.000 1.292 354 I CA -0.450 60.742 61.300 -0.180 0.000 1.050 354 I CB 1.823 39.732 38.000 -0.152 0.000 1.301 354 I HN 0.191 nan 8.210 nan 0.000 0.425 355 S N 4.077 119.696 115.700 -0.135 0.000 2.570 355 S HA 0.571 5.043 4.470 0.004 0.000 0.270 355 S C -1.450 173.126 174.600 -0.040 0.000 1.149 355 S CA -0.865 57.246 58.200 -0.149 0.000 0.837 355 S CB 0.877 64.045 63.200 -0.052 0.000 1.124 355 S HN 0.609 nan 8.310 nan 0.000 0.465 356 W N 1.332 122.698 121.300 0.111 0.000 2.170 356 W HA 0.352 5.014 4.660 0.003 0.000 0.336 356 W C 1.949 178.481 176.519 0.022 0.000 1.283 356 W CA 0.337 57.767 57.345 0.142 0.000 1.224 356 W CB 0.809 30.321 29.460 0.086 0.000 1.132 356 W HN 0.965 nan 8.180 nan 0.000 0.571 357 T N -1.548 113.184 114.554 0.297 0.000 3.067 357 T HA 0.260 4.612 4.350 0.004 0.000 0.257 357 T C 1.462 176.166 174.700 0.007 0.000 1.105 357 T CA 0.599 62.773 62.100 0.124 0.000 1.104 357 T CB -0.014 68.925 68.868 0.119 0.000 0.925 357 T HN 1.083 nan 8.240 nan 0.000 0.498 358 G N 1.193 109.927 108.800 -0.110 0.000 2.218 358 G HA2 -0.188 3.774 3.960 0.004 0.000 0.216 358 G HA3 -0.188 3.774 3.960 0.004 0.000 0.216 358 G C -0.182 174.652 174.900 -0.112 0.000 0.994 358 G CA -0.015 44.903 45.100 -0.304 0.000 0.637 358 G HN 0.709 nan 8.290 nan 0.000 0.505 359 D N 0.847 121.258 120.400 0.019 0.000 2.485 359 D HA 0.553 5.195 4.640 0.004 0.000 0.221 359 D C 1.376 177.736 176.300 0.099 0.000 1.112 359 D CA 1.292 55.325 54.000 0.055 0.000 0.911 359 D CB -0.022 40.812 40.800 0.055 0.000 1.019 359 D HN 1.309 nan 8.370 nan 0.000 0.516 360 G N 3.346 112.161 108.800 0.026 0.000 2.622 360 G HA2 -0.340 3.622 3.960 0.004 0.000 0.307 360 G HA3 -0.340 3.622 3.960 0.004 0.000 0.307 360 G C 0.507 175.311 174.900 -0.159 0.000 1.226 360 G CA 0.409 45.414 45.100 -0.157 0.000 0.997 360 G HN 0.555 nan 8.290 nan 0.000 0.551 361 W N 2.199 123.643 121.300 0.240 0.000 3.269 361 W HA 0.560 5.223 4.660 0.006 0.000 0.413 361 W C 1.005 177.989 176.519 0.775 0.000 1.057 361 W CA -0.066 57.563 57.345 0.473 0.000 1.953 361 W CB 0.348 30.090 29.460 0.471 0.000 1.053 361 W HN 0.571 nan 8.180 nan 0.000 0.753 362 E N 1.705 122.329 120.200 0.707 0.000 2.313 362 E HA 0.317 4.669 4.350 0.004 0.000 0.276 362 E C -0.549 176.468 176.600 0.696 0.000 1.031 362 E CA -0.525 56.196 56.400 0.535 0.000 0.857 362 E CB 0.647 30.507 29.700 0.267 0.000 1.040 362 E HN 0.072 nan 8.360 nan 0.000 0.408 363 F N 1.568 121.711 119.950 0.323 0.000 2.643 363 F HA 0.598 5.127 4.527 0.003 0.000 0.314 363 F C -1.189 174.696 175.800 0.143 0.000 1.096 363 F CA -1.263 56.841 58.000 0.174 0.000 0.953 363 F CB 1.165 40.129 39.000 -0.059 0.000 1.345 363 F HN 0.180 nan 8.300 nan 0.000 0.468 364 K N 2.278 122.817 120.400 0.232 0.000 2.378 364 K HA 0.567 4.889 4.320 0.004 0.000 0.252 364 K C -1.773 174.960 176.600 0.223 0.000 0.931 364 K CA -0.722 55.665 56.287 0.167 0.000 0.794 364 K CB 1.932 34.506 32.500 0.124 0.000 1.181 364 K HN 0.941 nan 8.250 nan 0.000 0.425 365 L N 4.082 125.458 121.223 0.254 0.000 2.328 365 L HA 0.179 4.521 4.340 0.004 0.000 0.280 365 L C 1.064 177.974 176.870 0.067 0.000 1.111 365 L CA -0.386 54.572 54.840 0.196 0.000 0.909 365 L CB 1.004 43.203 42.059 0.234 0.000 1.277 365 L HN 0.713 nan 8.230 nan 0.000 0.433 366 S N 0.615 116.357 115.700 0.070 0.000 2.382 366 S HA -0.133 4.339 4.470 0.004 0.000 0.228 366 S C 0.758 175.338 174.600 -0.033 0.000 1.027 366 S CA 1.236 59.454 58.200 0.030 0.000 0.991 366 S CB -0.069 63.161 63.200 0.050 0.000 0.823 366 S HN 0.659 nan 8.310 nan 0.000 0.469 367 D N -0.087 120.328 120.400 0.025 0.000 2.400 367 D HA 0.330 4.972 4.640 0.004 0.000 0.272 367 D C -2.275 174.013 176.300 -0.021 0.000 1.220 367 D CA -2.358 51.631 54.000 -0.019 0.000 0.897 367 D CB 1.124 41.965 40.800 0.068 0.000 1.134 367 D HN -0.080 nan 8.370 nan 0.000 0.507 368 P HA -0.124 nan 4.420 nan 0.000 0.216 368 P C 0.805 178.151 177.300 0.076 0.000 1.153 368 P CA 0.978 64.056 63.100 -0.038 0.000 0.858 368 P CB 0.462 31.964 31.700 -0.330 0.000 0.789 369 D N -0.865 119.526 120.400 -0.015 0.000 2.117 369 D HA -0.172 4.470 4.640 0.004 0.000 0.197 369 D C 1.949 178.252 176.300 0.005 0.000 0.987 369 D CA 1.147 55.165 54.000 0.030 0.000 0.829 369 D CB -0.586 40.205 40.800 -0.016 0.000 0.961 369 D HN 0.207 nan 8.370 nan 0.000 0.460 370 E N 0.581 120.741 120.200 -0.066 0.000 2.106 370 E HA -0.093 4.259 4.350 0.004 0.000 0.192 370 E C 1.989 178.483 176.600 -0.177 0.000 0.984 370 E CA 0.483 56.753 56.400 -0.217 0.000 0.806 370 E CB -0.156 29.279 29.700 -0.441 0.000 0.750 370 E HN 0.028 nan 8.360 nan 0.000 0.458 371 V N 0.810 120.744 119.914 0.032 0.000 2.295 371 V HA -0.250 3.872 4.120 0.004 0.000 0.246 371 V C 2.385 178.637 176.094 0.263 0.000 1.049 371 V CA 1.846 64.279 62.300 0.221 0.000 1.024 371 V CB -0.985 31.005 31.823 0.279 0.000 0.648 371 V HN 0.447 nan 8.190 nan 0.000 0.447 372 A N -0.119 122.828 122.820 0.212 0.000 1.933 372 A HA -0.255 4.067 4.320 0.004 0.000 0.218 372 A C 2.413 180.110 177.584 0.190 0.000 1.175 372 A CA 2.035 54.214 52.037 0.237 0.000 0.628 372 A CB -0.576 18.543 19.000 0.199 0.000 0.814 372 A HN 0.485 nan 8.150 nan 0.000 0.444 373 R N -0.439 120.121 120.500 0.100 0.000 2.081 373 R HA -0.118 4.224 4.340 0.004 0.000 0.235 373 R C 2.365 178.703 176.300 0.063 0.000 1.131 373 R CA 1.476 57.602 56.100 0.043 0.000 0.960 373 R CB -0.233 30.058 30.300 -0.016 0.000 0.856 373 R HN 0.494 nan 8.270 nan 0.000 0.436 374 R N -0.462 120.113 120.500 0.125 0.000 2.092 374 R HA -0.192 4.150 4.340 0.004 0.000 0.231 374 R C 2.139 178.572 176.300 0.222 0.000 1.119 374 R CA 1.506 57.745 56.100 0.231 0.000 0.970 374 R CB -0.558 29.966 30.300 0.372 0.000 0.864 374 R HN 0.534 nan 8.270 nan 0.000 0.440 375 W N 1.485 122.767 121.300 -0.031 0.000 2.358 375 W HA -0.141 4.521 4.660 0.002 0.000 0.303 375 W C 1.776 178.098 176.519 -0.327 0.000 1.208 375 W CA 1.244 58.309 57.345 -0.466 0.000 1.274 375 W CB -0.249 29.112 29.460 -0.165 0.000 1.138 375 W HN 0.133 nan 8.180 nan 0.000 0.515 376 G N 1.175 109.871 108.800 -0.173 0.000 2.418 376 G HA2 -0.276 3.686 3.960 0.004 0.000 0.217 376 G HA3 -0.276 3.686 3.960 0.004 0.000 0.217 376 G C 1.566 176.305 174.900 -0.269 0.000 1.158 376 G CA 0.888 45.815 45.100 -0.288 0.000 0.771 376 G HN 0.061 nan 8.290 nan 0.000 0.545 377 K N 0.319 120.626 120.400 -0.155 0.000 2.026 377 K HA -0.050 4.272 4.320 0.004 0.000 0.208 377 K C 2.513 179.019 176.600 -0.157 0.000 1.048 377 K CA 1.064 57.284 56.287 -0.112 0.000 0.929 377 K CB -0.274 32.210 32.500 -0.026 0.000 0.713 377 K HN 0.181 nan 8.250 nan 0.000 0.439 378 R N 1.659 122.029 120.500 -0.216 0.000 2.096 378 R HA -0.058 4.284 4.340 0.004 0.000 0.235 378 R C 1.473 177.567 176.300 -0.343 0.000 1.127 378 R CA 1.546 57.505 56.100 -0.235 0.000 0.968 378 R CB 0.047 30.152 30.300 -0.326 0.000 0.861 378 R HN -0.057 nan 8.270 nan 0.000 0.440 379 K N -0.059 120.005 120.400 -0.561 0.000 2.374 379 K HA 0.084 4.406 4.320 0.004 0.000 0.196 379 K C -0.248 176.129 176.600 -0.372 0.000 1.023 379 K CA 0.345 56.293 56.287 -0.566 0.000 1.103 379 K CB -0.278 31.635 32.500 -0.978 0.000 0.848 379 K HN 0.440 nan 8.250 nan 0.000 0.528 380 N N 1.817 120.342 118.700 -0.292 0.000 2.756 380 N HA -0.145 4.597 4.740 0.004 0.000 0.248 380 N C -1.186 174.201 175.510 -0.206 0.000 1.062 380 N CA 0.219 53.150 53.050 -0.199 0.000 0.696 380 N CB -0.231 38.166 38.487 -0.150 0.000 0.946 380 N HN -0.043 nan 8.380 nan 0.000 0.548 381 K N 0.752 121.002 120.400 -0.249 0.000 2.562 381 K HA 0.227 4.549 4.320 0.004 0.000 0.206 381 K C -1.708 174.798 176.600 -0.157 0.000 1.033 381 K CA -1.348 54.809 56.287 -0.217 0.000 1.029 381 K CB 1.558 33.877 32.500 -0.301 0.000 1.393 381 K HN 0.225 nan 8.250 nan 0.000 0.539 382 P HA -0.161 nan 4.420 nan 0.000 0.221 382 P C 0.378 177.644 177.300 -0.056 0.000 1.145 382 P CA 1.063 64.118 63.100 -0.075 0.000 0.795 382 P CB 0.389 32.052 31.700 -0.061 0.000 0.775 383 K N -1.392 118.972 120.400 -0.060 0.000 2.487 383 K HA 0.093 4.415 4.320 0.004 0.000 0.192 383 K C 1.041 177.625 176.600 -0.026 0.000 1.027 383 K CA -0.264 56.000 56.287 -0.038 0.000 1.054 383 K CB -0.330 32.146 32.500 -0.040 0.000 0.824 383 K HN 0.115 nan 8.250 nan 0.000 0.510 384 M N 2.859 122.435 119.600 -0.039 0.000 2.238 384 M HA -0.008 4.474 4.480 0.004 0.000 0.350 384 M C -0.454 175.870 176.300 0.040 0.000 1.321 384 M CA 0.022 55.321 55.300 -0.001 0.000 1.097 384 M CB 0.040 32.623 32.600 -0.027 0.000 1.713 384 M HN 0.186 nan 8.290 nan 0.000 0.455 385 N N 2.945 121.686 118.700 0.068 0.000 3.039 385 N HA 0.170 4.912 4.740 0.004 0.000 0.257 385 N C -0.171 175.413 175.510 0.124 0.000 1.497 385 N CA -0.741 52.367 53.050 0.097 0.000 0.861 385 N CB -0.036 38.500 38.487 0.081 0.000 1.479 385 N HN 0.605 nan 8.380 nan 0.000 0.547 386 Y N -0.304 120.033 120.300 0.063 0.000 2.207 386 Y HA -0.205 4.347 4.550 0.004 0.000 0.287 386 Y C 2.126 178.076 175.900 0.083 0.000 1.156 386 Y CA 2.385 60.531 58.100 0.076 0.000 1.182 386 Y CB 0.083 38.586 38.460 0.071 0.000 0.979 386 Y HN 0.819 nan 8.280 nan 0.000 0.521 387 E N 0.466 120.624 120.200 -0.070 0.000 2.049 387 E HA -0.281 4.072 4.350 0.004 0.000 0.198 387 E C 2.009 178.506 176.600 -0.170 0.000 1.007 387 E CA 2.093 58.414 56.400 -0.133 0.000 0.809 387 E CB -0.139 29.569 29.700 0.012 0.000 0.749 387 E HN 0.534 nan 8.360 nan 0.000 0.450 388 K N 0.004 120.356 120.400 -0.081 0.000 2.148 388 K HA -0.122 4.200 4.320 0.004 0.000 0.204 388 K C 2.244 178.806 176.600 -0.064 0.000 1.050 388 K CA 0.810 57.065 56.287 -0.053 0.000 0.942 388 K CB -0.143 32.358 32.500 0.002 0.000 0.724 388 K HN 0.152 nan 8.250 nan 0.000 0.446 389 L N 1.544 122.720 121.223 -0.077 0.000 2.017 389 L HA -0.201 4.141 4.340 0.004 0.000 0.208 389 L C 2.297 179.058 176.870 -0.181 0.000 1.073 389 L CA 2.034 56.831 54.840 -0.071 0.000 0.745 389 L CB -0.705 41.349 42.059 -0.007 0.000 0.894 389 L HN 0.185 nan 8.230 nan 0.000 0.432 390 S N -0.804 114.678 115.700 -0.363 0.000 2.382 390 S HA -0.227 4.246 4.470 0.004 0.000 0.228 390 S C 2.128 176.615 174.600 -0.188 0.000 1.027 390 S CA 1.157 59.171 58.200 -0.310 0.000 0.991 390 S CB -0.701 62.189 63.200 -0.517 0.000 0.823 390 S HN 0.519 nan 8.310 nan 0.000 0.469 391 R N 1.063 121.457 120.500 -0.177 0.000 2.092 391 R HA 0.051 4.394 4.340 0.004 0.000 0.231 391 R C 2.720 178.932 176.300 -0.147 0.000 1.119 391 R CA 1.108 57.126 56.100 -0.136 0.000 0.970 391 R CB -0.903 29.334 30.300 -0.104 0.000 0.864 391 R HN 0.599 nan 8.270 nan 0.000 0.440 392 G N 0.826 109.542 108.800 -0.140 0.000 2.408 392 G HA2 -0.203 3.759 3.960 0.004 0.000 0.217 392 G HA3 -0.203 3.759 3.960 0.004 0.000 0.217 392 G C 1.393 176.182 174.900 -0.185 0.000 1.150 392 G CA 0.362 45.365 45.100 -0.161 0.000 0.776 392 G HN 0.128 nan 8.290 nan 0.000 0.542 393 L N -0.383 120.755 121.223 -0.142 0.000 2.056 393 L HA 0.016 4.359 4.340 0.004 0.000 0.207 393 L C 3.119 179.832 176.870 -0.261 0.000 1.078 393 L CA 0.781 55.567 54.840 -0.089 0.000 0.749 393 L CB -0.277 41.603 42.059 -0.298 0.000 0.901 393 L HN 0.131 nan 8.230 nan 0.000 0.433 394 R N -1.017 119.186 120.500 -0.495 0.000 2.148 394 R HA -0.195 4.147 4.340 0.004 0.000 0.227 394 R C 2.232 178.087 176.300 -0.742 0.000 1.103 394 R CA 1.242 56.650 56.100 -1.153 0.000 0.983 394 R CB -0.389 29.561 30.300 -0.583 0.000 0.874 394 R HN 0.321 nan 8.270 nan 0.000 0.451 395 Y N 0.053 120.072 120.300 -0.468 0.000 2.333 395 Y HA -0.216 4.336 4.550 0.002 0.000 0.290 395 Y C 1.147 176.922 175.900 -0.209 0.000 1.144 395 Y CA 1.201 59.102 58.100 -0.332 0.000 1.228 395 Y CB -0.117 38.108 38.460 -0.393 0.000 0.985 395 Y HN -0.024 nan 8.280 nan 0.000 0.542 396 Y N -1.205 118.962 120.300 -0.222 0.000 2.546 396 Y HA -0.096 4.455 4.550 0.002 0.000 0.287 396 Y C 1.676 177.627 175.900 0.086 0.000 1.158 396 Y CA -0.057 57.950 58.100 -0.155 0.000 1.307 396 Y CB -0.765 37.715 38.460 0.033 0.000 1.036 396 Y HN 0.177 nan 8.280 nan 0.000 0.532 397 Y N 0.027 120.399 120.300 0.120 0.000 2.089 397 Y HA -0.255 4.297 4.550 0.003 0.000 0.282 397 Y C 2.446 178.405 175.900 0.099 0.000 1.139 397 Y CA 1.107 59.299 58.100 0.153 0.000 1.123 397 Y CB -1.156 37.320 38.460 0.028 0.000 0.980 397 Y HN 0.150 nan 8.280 nan 0.000 0.493 398 D N 0.370 120.865 120.400 0.158 0.000 2.149 398 D HA -0.160 4.482 4.640 0.004 0.000 0.198 398 D C 1.367 177.688 176.300 0.036 0.000 0.990 398 D CA 1.310 55.348 54.000 0.063 0.000 0.839 398 D CB -0.085 40.711 40.800 -0.007 0.000 0.948 398 D HN 0.293 nan 8.370 nan 0.000 0.460 399 K N -0.070 120.315 120.400 -0.025 0.000 2.525 399 K HA 0.034 4.356 4.320 0.004 0.000 0.192 399 K C 0.152 176.752 176.600 0.000 0.000 1.029 399 K CA 0.077 56.341 56.287 -0.037 0.000 1.029 399 K CB -0.013 32.425 32.500 -0.103 0.000 0.814 399 K HN 0.048 nan 8.250 nan 0.000 0.503 400 N N 0.786 119.539 118.700 0.088 0.000 2.725 400 N HA -0.220 4.522 4.740 0.004 0.000 0.251 400 N C 0.194 175.624 175.510 -0.133 0.000 1.031 400 N CA 0.774 53.832 53.050 0.013 0.000 0.720 400 N CB -1.262 37.224 38.487 -0.001 0.000 0.930 400 N HN 0.347 nan 8.380 nan 0.000 0.543 401 I N -0.824 119.687 120.570 -0.098 0.000 3.194 401 I HA 0.205 4.378 4.170 0.004 0.000 0.271 401 I C 0.778 176.812 176.117 -0.138 0.000 1.150 401 I CA 0.672 61.837 61.300 -0.224 0.000 1.440 401 I CB 0.346 38.095 38.000 -0.419 0.000 1.276 401 I HN 0.031 nan 8.210 nan 0.000 0.457 402 I N -0.351 120.226 120.570 0.013 0.000 2.619 402 I HA 0.314 4.486 4.170 0.004 0.000 0.292 402 I C -0.930 175.428 176.117 0.402 0.000 1.100 402 I CA -0.474 60.887 61.300 0.101 0.000 1.043 402 I CB 2.410 40.469 38.000 0.097 0.000 1.239 402 I HN 0.054 nan 8.210 nan 0.000 0.420 403 H N 3.677 122.824 119.070 0.129 0.000 2.797 403 H HA 0.410 4.968 4.556 0.004 0.000 0.372 403 H C -1.003 174.280 175.328 -0.076 0.000 1.168 403 H CA -1.129 54.876 56.048 -0.072 0.000 1.163 403 H CB 2.964 32.651 29.762 -0.124 0.000 1.778 403 H HN 0.353 nan 8.280 nan 0.000 0.551 404 K N 1.295 121.558 120.400 -0.230 0.000 2.156 404 K HA 0.194 4.516 4.320 0.004 0.000 0.271 404 K C -0.710 175.705 176.600 -0.308 0.000 0.995 404 K CA -0.495 55.579 56.287 -0.355 0.000 0.890 404 K CB 0.997 33.277 32.500 -0.367 0.000 1.073 404 K HN 0.499 nan 8.250 nan 0.000 0.454 405 T N 2.678 117.041 114.554 -0.319 0.000 2.834 405 T HA 0.186 4.538 4.350 0.004 0.000 0.298 405 T C -0.108 174.475 174.700 -0.195 0.000 0.966 405 T CA -0.353 61.627 62.100 -0.200 0.000 1.141 405 T CB 0.940 69.711 68.868 -0.161 0.000 0.905 405 T HN 0.660 nan 8.240 nan 0.000 0.535 406 A N 2.640 125.374 122.820 -0.144 0.000 2.407 406 A HA 0.582 4.904 4.320 0.004 0.000 0.248 406 A C 1.560 179.083 177.584 -0.101 0.000 1.082 406 A CA 0.120 52.084 52.037 -0.123 0.000 0.785 406 A CB -0.465 18.476 19.000 -0.099 0.000 1.020 406 A HN 1.504 nan 8.150 nan 0.000 0.489 407 G N 0.869 109.612 108.800 -0.096 0.000 2.179 407 G HA2 -0.216 3.746 3.960 0.004 0.000 0.260 407 G HA3 -0.216 3.746 3.960 0.004 0.000 0.260 407 G C 0.183 175.031 174.900 -0.086 0.000 0.977 407 G CA 0.947 45.999 45.100 -0.078 0.000 0.641 407 G HN 0.888 nan 8.290 nan 0.000 0.533 408 K N -0.851 119.479 120.400 -0.117 0.000 2.433 408 K HA 0.745 5.067 4.320 0.004 0.000 0.252 408 K C -0.201 176.290 176.600 -0.181 0.000 1.015 408 K CA -1.077 55.136 56.287 -0.123 0.000 0.860 408 K CB 1.627 34.062 32.500 -0.109 0.000 1.359 408 K HN 0.151 nan 8.250 nan 0.000 0.452 409 R N 0.922 121.307 120.500 -0.192 0.000 2.534 409 R HA 0.308 4.650 4.340 0.004 0.000 0.301 409 R C -0.974 175.175 176.300 -0.252 0.000 0.961 409 R CA -0.772 55.111 56.100 -0.362 0.000 0.871 409 R CB 0.845 30.868 30.300 -0.463 0.000 1.170 409 R HN 0.648 nan 8.270 nan 0.000 0.446 410 Y N -1.353 118.939 120.300 -0.014 0.000 4.668 410 Y HA -0.234 4.318 4.550 0.003 0.000 0.234 410 Y C -0.360 175.552 175.900 0.019 0.000 1.056 410 Y CA -0.094 58.075 58.100 0.116 0.000 2.025 410 Y CB -2.038 36.498 38.460 0.127 0.000 1.613 410 Y HN 0.300 nan 8.280 nan 0.000 0.653 411 V N 0.746 120.554 119.914 -0.177 0.000 2.417 411 V HA 0.585 4.707 4.120 0.004 0.000 0.291 411 V C -0.065 175.663 176.094 -0.611 0.000 1.024 411 V CA -0.962 61.189 62.300 -0.248 0.000 0.861 411 V CB 1.301 33.029 31.823 -0.157 0.000 0.985 411 V HN 0.121 nan 8.190 nan 0.000 0.436 412 Y N 2.929 122.892 120.300 -0.562 0.000 2.662 412 Y HA 0.788 5.340 4.550 0.004 0.000 0.335 412 Y C 0.185 175.729 175.900 -0.593 0.000 1.066 412 Y CA -1.192 56.540 58.100 -0.613 0.000 1.116 412 Y CB 1.812 39.808 38.460 -0.772 0.000 1.308 412 Y HN 0.474 nan 8.280 nan 0.000 0.502 413 R N 0.780 121.247 120.500 -0.055 0.000 2.535 413 R HA 0.418 4.760 4.340 0.004 0.000 0.274 413 R C -2.137 174.299 176.300 0.228 0.000 1.090 413 R CA -0.634 55.589 56.100 0.204 0.000 0.930 413 R CB 0.996 31.412 30.300 0.193 0.000 1.223 413 R HN 0.568 nan 8.270 nan 0.000 0.441 414 F N 3.464 123.703 119.950 0.482 0.000 2.495 414 F HA 0.072 4.600 4.527 0.003 0.000 0.365 414 F C 1.519 177.349 175.800 0.051 0.000 1.090 414 F CA 0.150 58.260 58.000 0.185 0.000 1.235 414 F CB 1.470 40.498 39.000 0.048 0.000 1.119 414 F HN 0.381 nan 8.300 nan 0.000 0.562 415 V N -0.169 119.766 119.914 0.036 0.000 3.380 415 V HA 0.190 4.312 4.120 0.004 0.000 0.307 415 V C 0.338 176.368 176.094 -0.107 0.000 1.434 415 V CA -0.678 61.579 62.300 -0.073 0.000 1.075 415 V CB -1.222 30.400 31.823 -0.335 0.000 0.954 415 V HN 0.771 nan 8.190 nan 0.000 0.444 416 C N -0.829 118.388 119.300 -0.138 0.000 2.347 416 C HA 0.682 5.144 4.460 0.004 0.000 0.366 416 C C 0.631 175.508 174.990 -0.189 0.000 1.241 416 C CA -0.333 58.574 59.018 -0.185 0.000 2.360 416 C CB 0.895 28.464 27.740 -0.285 0.000 2.290 416 C HN 0.461 nan 8.230 nan 0.000 0.587 417 D N 0.690 121.002 120.400 -0.147 0.000 2.545 417 D HA 0.152 4.795 4.640 0.004 0.000 0.227 417 D C 1.041 177.243 176.300 -0.164 0.000 1.150 417 D CA -0.009 53.931 54.000 -0.100 0.000 1.046 417 D CB -0.430 40.346 40.800 -0.041 0.000 1.098 417 D HN 0.607 nan 8.370 nan 0.000 0.502 418 L N 1.602 122.609 121.223 -0.360 0.000 2.201 418 L HA -0.173 4.169 4.340 0.004 0.000 0.212 418 L C 2.070 178.844 176.870 -0.161 0.000 1.105 418 L CA 0.705 55.258 54.840 -0.477 0.000 0.775 418 L CB -0.083 41.231 42.059 -1.241 0.000 0.913 418 L HN 0.266 nan 8.230 nan 0.000 0.440 419 Q N -0.387 119.457 119.800 0.074 0.000 2.050 419 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 419 Q C 2.432 178.483 176.000 0.085 0.000 0.980 419 Q CA 1.965 57.892 55.803 0.207 0.000 0.840 419 Q CB -0.264 28.613 28.738 0.232 0.000 0.898 419 Q HN 0.309 nan 8.270 nan 0.000 0.424 420 S N 0.167 115.895 115.700 0.046 0.000 2.406 420 S HA -0.052 4.420 4.470 0.004 0.000 0.228 420 S C 1.694 176.323 174.600 0.048 0.000 1.020 420 S CA 0.654 58.875 58.200 0.035 0.000 0.965 420 S CB -0.179 63.036 63.200 0.025 0.000 0.798 420 S HN 0.253 nan 8.310 nan 0.000 0.488 421 L N 1.543 122.790 121.223 0.041 0.000 2.044 421 L HA 0.117 4.459 4.340 0.004 0.000 0.205 421 L C 1.851 178.777 176.870 0.094 0.000 1.075 421 L CA 1.667 56.572 54.840 0.108 0.000 0.747 421 L CB -0.381 41.726 42.059 0.080 0.000 0.903 421 L HN 0.249 nan 8.230 nan 0.000 0.435 422 L N -0.976 120.273 121.223 0.043 0.000 2.162 422 L HA 0.224 4.567 4.340 0.004 0.000 0.205 422 L C 1.659 178.549 176.870 0.033 0.000 1.086 422 L CA 0.708 55.586 54.840 0.063 0.000 0.778 422 L CB -0.688 41.458 42.059 0.144 0.000 0.928 422 L HN 0.526 nan 8.230 nan 0.000 0.446 423 G N -0.980 107.820 108.800 -0.000 0.000 2.131 423 G HA2 -0.279 3.683 3.960 0.004 0.000 0.223 423 G HA3 -0.279 3.683 3.960 0.004 0.000 0.223 423 G C -0.270 174.462 174.900 -0.280 0.000 0.990 423 G CA -0.365 44.644 45.100 -0.152 0.000 0.671 423 G HN 0.282 nan 8.290 nan 0.000 0.521 424 Y N 0.384 120.700 120.300 0.026 0.000 2.477 424 Y HA 0.620 5.172 4.550 0.003 0.000 0.347 424 Y C 0.811 176.748 175.900 0.061 0.000 0.981 424 Y CA -0.204 57.907 58.100 0.019 0.000 1.033 424 Y CB 2.032 40.504 38.460 0.020 0.000 1.245 424 Y HN 0.312 nan 8.280 nan 0.000 0.455 425 T N -0.546 114.058 114.554 0.084 0.000 2.918 425 T HA 0.266 4.618 4.350 0.004 0.000 0.283 425 T C -2.002 172.405 174.700 -0.488 0.000 1.001 425 T CA -2.190 59.844 62.100 -0.110 0.000 1.041 425 T CB 1.779 70.560 68.868 -0.146 0.000 1.028 425 T HN 0.376 nan 8.240 nan 0.000 0.511 426 P HA -0.109 nan 4.420 nan 0.000 0.216 426 P C 0.997 177.463 177.300 -1.389 0.000 1.150 426 P CA 1.208 63.301 63.100 -1.678 0.000 0.837 426 P CB 0.172 30.761 31.700 -1.852 0.000 0.786 427 E N 0.581 120.328 120.200 -0.755 0.000 2.085 427 E HA -0.185 4.167 4.350 0.004 0.000 0.194 427 E C 2.101 178.515 176.600 -0.309 0.000 0.994 427 E CA 1.317 57.471 56.400 -0.410 0.000 0.801 427 E CB -0.799 28.774 29.700 -0.212 0.000 0.743 427 E HN 0.478 nan 8.360 nan 0.000 0.453 428 E N 0.112 120.151 120.200 -0.268 0.000 2.077 428 E HA -0.132 4.220 4.350 0.004 0.000 0.193 428 E C 2.134 178.644 176.600 -0.149 0.000 0.989 428 E CA 0.779 57.107 56.400 -0.120 0.000 0.800 428 E CB -0.148 29.558 29.700 0.011 0.000 0.746 428 E HN 0.228 nan 8.360 nan 0.000 0.452 429 L N 0.616 121.652 121.223 -0.312 0.000 2.056 429 L HA -0.172 4.170 4.340 0.004 0.000 0.207 429 L C 2.476 179.223 176.870 -0.205 0.000 1.078 429 L CA 0.876 55.524 54.840 -0.320 0.000 0.749 429 L CB -0.529 41.257 42.059 -0.456 0.000 0.901 429 L HN 0.213 nan 8.230 nan 0.000 0.433 430 H N -0.037 118.849 119.070 -0.306 0.000 2.352 430 H HA -0.121 4.437 4.556 0.004 0.000 0.299 430 H C 2.280 177.551 175.328 -0.096 0.000 1.097 430 H CA 1.326 57.254 56.048 -0.200 0.000 1.311 430 H CB -0.476 29.157 29.762 -0.215 0.000 1.377 430 H HN 0.347 nan 8.280 nan 0.000 0.504 431 A N 0.897 123.729 122.820 0.020 0.000 1.877 431 A HA -0.166 4.156 4.320 0.004 0.000 0.216 431 A C 2.588 180.176 177.584 0.006 0.000 1.186 431 A CA 1.789 53.830 52.037 0.008 0.000 0.620 431 A CB -0.675 18.317 19.000 -0.013 0.000 0.822 431 A HN 0.306 nan 8.150 nan 0.000 0.443 432 M N -0.794 118.801 119.600 -0.009 0.000 2.279 432 M HA -0.036 4.446 4.480 0.004 0.000 0.264 432 M C 1.198 177.502 176.300 0.008 0.000 1.062 432 M CA 1.145 56.441 55.300 -0.007 0.000 1.099 432 M CB -0.262 32.318 32.600 -0.034 0.000 1.394 432 M HN 0.304 nan 8.290 nan 0.000 0.426 433 L N -0.635 120.607 121.223 0.032 0.000 2.667 433 L HA 0.132 4.475 4.340 0.004 0.000 0.232 433 L C -0.582 176.322 176.870 0.056 0.000 1.138 433 L CA -0.286 54.590 54.840 0.060 0.000 0.921 433 L CB -0.291 41.852 42.059 0.139 0.000 1.180 433 L HN 0.257 nan 8.230 nan 0.000 0.487 434 D N -0.397 120.026 120.400 0.040 0.000 2.699 434 D HA -0.138 4.505 4.640 0.004 0.000 0.239 434 D C -0.438 175.879 176.300 0.029 0.000 1.136 434 D CA 0.397 54.413 54.000 0.027 0.000 0.668 434 D CB -1.381 39.428 40.800 0.016 0.000 1.060 434 D HN -0.019 nan 8.370 nan 0.000 0.429 435 V N 0.184 120.121 119.914 0.039 0.000 2.439 435 V HA 0.345 4.467 4.120 0.004 0.000 0.282 435 V C 0.693 176.763 176.094 -0.040 0.000 1.039 435 V CA -0.345 61.955 62.300 0.000 0.000 0.913 435 V CB 1.826 33.626 31.823 -0.038 0.000 0.983 435 V HN 0.116 nan 8.190 nan 0.000 0.460 436 K N 5.420 125.794 120.400 -0.043 0.000 2.185 436 K HA 0.963 5.285 4.320 0.004 0.000 0.240 436 K C -2.329 174.235 176.600 -0.059 0.000 0.983 436 K CA -0.804 55.459 56.287 -0.041 0.000 0.873 436 K CB 2.287 34.776 32.500 -0.020 0.000 1.118 436 K HN 0.706 nan 8.250 nan 0.000 0.441 437 P HA 0.000 nan 4.420 nan 0.000 0.216 437 P CA 0.000 nan 63.100 nan 0.000 0.800 437 P CB 0.000 nan 31.700 nan 0.000 0.726