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 1rj7_1_L DATA FIRST_RESID 246 DATA SEQUENCE NQPAVVHLQG QGSAIQVKND LSGGVLNDWS RITMNPKVFK LHPRSGELEV DATA SEQUENCE LVDGTYFIYS QVEVYYINFT DFASYEVVVD EKPFLQCTRS IETGKTNYNT DATA SEQUENCE CYTAGVCLLK ARQKIAVKMV HADISINMSK HTTFFGAIRL GEAPA 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 246 N HA 0.000 nan 4.740 nan 0.000 0.220 246 N C 0.000 175.492 175.510 -0.030 0.000 1.280 246 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 246 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 247 Q N 3.185 122.972 119.800 -0.022 0.000 2.264 247 Q HA 0.325 4.665 4.340 0.000 0.000 0.296 247 Q C -2.356 173.636 176.000 -0.013 0.000 1.103 247 Q CA -0.376 55.419 55.803 -0.014 0.000 0.967 247 Q CB -1.442 27.292 28.738 -0.007 0.000 1.090 247 Q HN 0.243 nan 8.270 nan 0.000 0.379 248 P HA 0.317 nan 4.420 nan 0.000 0.261 248 P C -0.888 176.436 177.300 0.041 0.000 1.183 248 P CA 0.639 63.741 63.100 0.003 0.000 0.761 248 P CB 0.797 32.504 31.700 0.012 0.000 0.785 249 A N 3.299 126.157 122.820 0.063 0.000 2.317 249 A HA 0.658 4.978 4.320 0.000 0.000 0.327 249 A C -0.082 177.726 177.584 0.374 0.000 1.178 249 A CA -0.458 51.671 52.037 0.154 0.000 0.817 249 A CB 0.872 19.903 19.000 0.051 0.000 1.189 249 A HN 0.448 nan 8.150 nan 0.000 0.489 250 V N 0.108 120.246 119.914 0.374 0.000 3.102 250 V HA 0.937 5.057 4.120 0.000 0.000 0.312 250 V C -0.651 175.450 176.094 0.010 0.000 1.135 250 V CA -0.765 61.683 62.300 0.246 0.000 1.022 250 V CB 1.278 33.181 31.823 0.134 0.000 1.056 250 V HN 1.533 nan 8.190 nan 0.000 0.436 251 V N 1.299 120.997 119.914 -0.360 0.000 2.851 251 V HA 0.735 4.855 4.120 0.000 0.000 0.307 251 V C -1.657 174.259 176.094 -0.296 0.000 1.129 251 V CA -0.204 61.817 62.300 -0.465 0.000 0.932 251 V CB 2.110 33.327 31.823 -1.009 0.000 1.024 251 V HN 1.395 nan 8.190 nan 0.000 0.426 252 H N 5.844 124.747 119.070 -0.279 0.000 2.917 252 H HA 0.570 5.126 4.556 0.000 0.000 0.279 252 H C -1.071 174.137 175.328 -0.200 0.000 1.211 252 H CA -0.439 55.475 56.048 -0.223 0.000 1.534 252 H CB 0.876 30.600 29.762 -0.063 0.000 1.581 252 H HN 0.712 nan 8.280 nan 0.000 0.510 253 L N 3.899 124.781 121.223 -0.568 0.000 2.397 253 L HA 0.291 4.631 4.340 0.000 0.000 0.271 253 L C 0.118 176.806 176.870 -0.304 0.000 1.148 253 L CA -0.038 54.542 54.840 -0.434 0.000 0.825 253 L CB 0.958 42.582 42.059 -0.724 0.000 1.117 253 L HN 0.594 nan 8.230 nan 0.000 0.456 254 Q N 1.223 121.073 119.800 0.083 0.000 2.377 254 Q HA 0.448 4.789 4.340 0.000 0.000 0.271 254 Q C -0.081 176.179 176.000 0.434 0.000 1.077 254 Q CA -0.840 55.117 55.803 0.257 0.000 0.820 254 Q CB 2.296 31.136 28.738 0.170 0.000 1.347 254 Q HN 0.769 nan 8.270 nan 0.000 0.444 255 G N 0.869 109.886 108.800 0.361 0.000 2.491 255 G HA2 0.050 4.010 3.960 0.000 0.000 0.242 255 G HA3 0.050 4.010 3.960 0.000 0.000 0.242 255 G C -0.307 174.616 174.900 0.038 0.000 1.266 255 G CA -0.208 44.960 45.100 0.114 0.000 0.844 255 G HN 0.508 nan 8.290 nan 0.000 0.571 256 Q N 1.125 120.909 119.800 -0.026 0.000 3.008 256 Q HA 0.324 4.664 4.340 0.000 0.000 0.307 256 Q C 1.226 177.198 176.000 -0.047 0.000 1.273 256 Q CA 0.058 55.848 55.803 -0.023 0.000 1.091 256 Q CB 0.850 29.580 28.738 -0.013 0.000 1.393 256 Q HN 1.000 nan 8.270 nan 0.000 0.521 257 G N 1.284 110.054 108.800 -0.049 0.000 2.309 257 G HA2 -0.311 3.649 3.960 0.000 0.000 0.286 257 G HA3 -0.311 3.649 3.960 0.000 0.000 0.286 257 G C 0.147 175.015 174.900 -0.054 0.000 1.002 257 G CA 0.647 45.717 45.100 -0.051 0.000 0.786 257 G HN 0.441 nan 8.290 nan 0.000 0.511 258 S N -0.220 115.441 115.700 -0.065 0.000 2.585 258 S HA 0.711 5.181 4.470 0.000 0.000 0.277 258 S C 0.530 175.101 174.600 -0.048 0.000 1.241 258 S CA 0.074 58.239 58.200 -0.059 0.000 1.041 258 S CB 1.851 65.007 63.200 -0.074 0.000 0.987 258 S HN 1.326 nan 8.310 nan 0.000 0.512 259 A N 3.397 126.203 122.820 -0.023 0.000 2.310 259 A HA 0.540 4.860 4.320 0.000 0.000 0.300 259 A C -0.174 177.435 177.584 0.041 0.000 1.269 259 A CA -0.427 51.632 52.037 0.037 0.000 0.909 259 A CB -0.303 18.735 19.000 0.062 0.000 1.144 259 A HN 0.810 nan 8.150 nan 0.000 0.540 260 I N 2.542 123.136 120.570 0.040 0.000 2.392 260 I HA 0.221 4.391 4.170 0.000 0.000 0.295 260 I C -0.416 175.691 176.117 -0.016 0.000 0.985 260 I CA -0.615 60.673 61.300 -0.020 0.000 1.221 260 I CB 1.815 39.766 38.000 -0.082 0.000 1.366 260 I HN 0.584 nan 8.210 nan 0.000 0.467 261 Q N 5.802 125.577 119.800 -0.042 0.000 2.400 261 Q HA 0.208 4.548 4.340 0.000 0.000 0.255 261 Q C 0.916 176.874 176.000 -0.070 0.000 1.008 261 Q CA -0.351 55.413 55.803 -0.064 0.000 0.841 261 Q CB 1.976 30.677 28.738 -0.063 0.000 1.220 261 Q HN 0.539 nan 8.270 nan 0.000 0.474 262 V N 2.962 122.826 119.914 -0.084 0.000 2.278 262 V HA -0.334 3.786 4.120 0.000 0.000 0.251 262 V C 2.306 178.347 176.094 -0.088 0.000 1.062 262 V CA 2.364 64.612 62.300 -0.086 0.000 1.038 262 V CB -0.321 31.446 31.823 -0.093 0.000 0.646 262 V HN 0.733 nan 8.190 nan 0.000 0.447 263 K N -0.268 120.058 120.400 -0.123 0.000 2.097 263 K HA -0.174 4.146 4.320 0.000 0.000 0.205 263 K C 1.877 178.460 176.600 -0.028 0.000 1.050 263 K CA 1.695 57.902 56.287 -0.133 0.000 0.938 263 K CB -0.069 32.340 32.500 -0.153 0.000 0.718 263 K HN 0.503 nan 8.250 nan 0.000 0.442 264 N N 0.567 119.248 118.700 -0.030 0.000 2.387 264 N HA -0.056 4.684 4.740 0.000 0.000 0.176 264 N C 0.727 176.228 175.510 -0.015 0.000 1.022 264 N CA 0.907 53.950 53.050 -0.013 0.000 0.883 264 N CB 0.124 38.600 38.487 -0.018 0.000 1.019 264 N HN 0.193 nan 8.380 nan 0.000 0.435 265 D N 0.158 120.540 120.400 -0.030 0.000 2.366 265 D HA 0.197 4.837 4.640 0.000 0.000 0.205 265 D C 0.376 176.652 176.300 -0.040 0.000 1.022 265 D CA 0.205 54.183 54.000 -0.037 0.000 0.868 265 D CB 0.968 41.739 40.800 -0.049 0.000 0.953 265 D HN 0.151 nan 8.370 nan 0.000 0.514 266 L N 0.178 121.381 121.223 -0.034 0.000 2.333 266 L HA 0.401 4.741 4.340 0.000 0.000 0.269 266 L C 0.032 176.901 176.870 -0.002 0.000 1.010 266 L CA -0.744 54.077 54.840 -0.032 0.000 0.818 266 L CB 2.156 44.188 42.059 -0.046 0.000 1.306 266 L HN -0.367 nan 8.230 nan 0.000 0.430 267 S N 0.771 116.470 115.700 -0.001 0.000 2.430 267 S HA 0.384 4.854 4.470 0.000 0.000 0.289 267 S C 0.819 175.432 174.600 0.022 0.000 1.143 267 S CA 0.087 58.295 58.200 0.013 0.000 1.067 267 S CB 1.014 64.218 63.200 0.007 0.000 0.964 267 S HN 1.020 nan 8.310 nan 0.000 0.485 268 G N 2.389 111.215 108.800 0.043 0.000 2.283 268 G HA2 -0.123 3.837 3.960 0.000 0.000 0.280 268 G HA3 -0.123 3.837 3.960 0.000 0.000 0.280 268 G C 1.048 175.984 174.900 0.059 0.000 1.029 268 G CA 0.356 45.488 45.100 0.052 0.000 0.840 268 G HN 1.843 nan 8.290 nan 0.000 0.505 269 G N -3.027 105.808 108.800 0.058 0.000 2.184 269 G HA2 -0.096 3.864 3.960 0.000 0.000 0.264 269 G HA3 -0.096 3.864 3.960 0.000 0.000 0.264 269 G C 0.505 175.397 174.900 -0.013 0.000 0.975 269 G CA 0.636 45.752 45.100 0.028 0.000 0.642 269 G HN 1.682 nan 8.290 nan 0.000 0.536 270 V N 2.562 122.468 119.914 -0.013 0.000 2.427 270 V HA 0.400 4.520 4.120 0.000 0.000 0.268 270 V C 1.241 177.295 176.094 -0.067 0.000 1.046 270 V CA -0.454 61.831 62.300 -0.025 0.000 0.970 270 V CB 1.211 33.036 31.823 0.004 0.000 1.001 270 V HN 0.343 nan 8.190 nan 0.000 0.476 271 L N 5.931 127.090 121.223 -0.108 0.000 2.453 271 L HA 0.281 4.621 4.340 0.000 0.000 0.272 271 L C 1.052 177.750 176.870 -0.286 0.000 1.182 271 L CA 0.003 54.686 54.840 -0.262 0.000 0.858 271 L CB 0.303 42.140 42.059 -0.370 0.000 1.120 271 L HN 0.901 nan 8.230 nan 0.000 0.474 272 N N -0.178 118.269 118.700 -0.422 0.000 2.036 272 N HA -0.037 4.703 4.740 0.000 0.000 0.228 272 N C -0.117 175.216 175.510 -0.296 0.000 1.368 272 N CA -0.256 52.637 53.050 -0.263 0.000 0.846 272 N CB 0.214 38.660 38.487 -0.068 0.000 1.145 272 N HN 0.431 nan 8.380 nan 0.000 0.502 273 D N 1.054 121.171 120.400 -0.472 0.000 2.741 273 D HA 0.177 4.817 4.640 0.000 0.000 0.233 273 D C -1.145 175.009 176.300 -0.243 0.000 1.160 273 D CA -0.187 53.650 54.000 -0.273 0.000 1.003 273 D CB -0.465 40.200 40.800 -0.225 0.000 1.064 273 D HN 0.218 nan 8.370 nan 0.000 0.503 274 W N 0.934 122.240 121.300 0.010 0.000 2.433 274 W HA 0.315 4.976 4.660 0.000 0.000 0.315 274 W C 0.693 177.213 176.519 0.002 0.000 1.087 274 W CA -1.026 56.326 57.345 0.013 0.000 1.205 274 W CB 1.453 30.936 29.460 0.039 0.000 1.288 274 W HN -0.047 nan 8.180 nan 0.000 0.504 275 S N 2.770 118.649 115.700 0.298 0.000 2.508 275 S HA 0.385 4.855 4.470 0.000 0.000 0.284 275 S C 0.163 174.828 174.600 0.109 0.000 1.192 275 S CA -0.942 57.351 58.200 0.155 0.000 1.070 275 S CB 0.445 63.714 63.200 0.116 0.000 1.004 275 S HN 0.550 nan 8.310 nan 0.000 0.493 276 R N 5.079 125.618 120.500 0.066 0.000 3.956 276 R HA 0.327 4.667 4.340 0.000 0.000 0.237 276 R C 1.202 177.520 176.300 0.031 0.000 1.552 276 R CA -0.314 55.800 56.100 0.023 0.000 1.529 276 R CB -0.506 29.802 30.300 0.013 0.000 1.376 276 R HN 0.731 nan 8.270 nan 0.000 0.733 277 I N 1.462 122.060 120.570 0.047 0.000 2.044 277 I HA -0.236 3.934 4.170 0.000 0.000 0.234 277 I C 0.333 176.478 176.117 0.046 0.000 1.031 277 I CA 1.800 63.136 61.300 0.060 0.000 1.305 277 I CB 0.207 38.267 38.000 0.101 0.000 1.026 277 I HN 0.572 nan 8.210 nan 0.000 0.392 278 T N -0.064 114.518 114.554 0.046 0.000 2.807 278 T HA 0.582 4.933 4.350 0.000 0.000 0.279 278 T C -0.526 174.175 174.700 0.002 0.000 0.993 278 T CA -0.611 61.509 62.100 0.034 0.000 0.970 278 T CB 1.906 70.799 68.868 0.041 0.000 0.950 278 T HN 0.396 nan 8.240 nan 0.000 0.441 279 M N 3.796 123.407 119.600 0.019 0.000 2.355 279 M HA 0.287 4.767 4.480 0.000 0.000 0.232 279 M C -1.685 174.682 176.300 0.111 0.000 0.988 279 M CA -0.536 54.780 55.300 0.026 0.000 0.931 279 M CB 1.562 34.157 32.600 -0.008 0.000 2.294 279 M HN 0.697 nan 8.290 nan 0.000 0.459 280 N N 6.524 125.353 118.700 0.215 0.000 2.416 280 N HA 0.212 4.952 4.740 0.000 0.000 0.265 280 N C -2.072 173.548 175.510 0.185 0.000 1.195 280 N CA -1.000 52.167 53.050 0.194 0.000 0.943 280 N CB 1.177 39.791 38.487 0.213 0.000 1.115 280 N HN 0.424 nan 8.380 nan 0.000 0.481 281 P HA 0.034 nan 4.420 nan 0.000 0.241 281 P C 0.488 177.799 177.300 0.019 0.000 1.191 281 P CA 0.808 63.945 63.100 0.061 0.000 0.771 281 P CB 0.396 32.117 31.700 0.035 0.000 0.929 282 K N -0.613 119.789 120.400 0.003 0.000 2.228 282 K HA 0.042 4.362 4.320 0.000 0.000 0.202 282 K C 1.420 177.964 176.600 -0.092 0.000 1.051 282 K CA 0.895 57.162 56.287 -0.034 0.000 0.960 282 K CB -0.002 32.482 32.500 -0.028 0.000 0.743 282 K HN 0.037 nan 8.250 nan 0.000 0.458 283 V N -0.243 119.566 119.914 -0.175 0.000 3.572 283 V HA 0.182 4.302 4.120 0.000 0.000 0.260 283 V C -0.364 175.363 176.094 -0.611 0.000 1.324 283 V CA 0.163 62.202 62.300 -0.434 0.000 1.068 283 V CB 0.234 31.670 31.823 -0.645 0.000 0.837 283 V HN -0.003 nan 8.190 nan 0.000 0.450 284 F N 0.354 120.314 119.950 0.017 0.000 2.565 284 F HA 0.662 5.189 4.527 0.000 0.000 0.313 284 F C -0.211 175.566 175.800 -0.038 0.000 1.091 284 F CA -1.022 56.966 58.000 -0.019 0.000 0.915 284 F CB 1.885 40.857 39.000 -0.047 0.000 1.208 284 F HN -0.277 nan 8.300 nan 0.000 0.453 285 K N 3.128 123.614 120.400 0.144 0.000 2.507 285 K HA 0.595 4.915 4.320 0.000 0.000 0.252 285 K C -1.895 174.712 176.600 0.012 0.000 0.943 285 K CA -0.869 55.428 56.287 0.018 0.000 0.808 285 K CB 1.848 34.314 32.500 -0.057 0.000 1.142 285 K HN 0.662 nan 8.250 nan 0.000 0.426 286 L N 5.004 126.211 121.223 -0.027 0.000 2.276 286 L HA 0.296 4.636 4.340 0.000 0.000 0.286 286 L C -0.913 175.934 176.870 -0.039 0.000 1.061 286 L CA 0.057 54.911 54.840 0.023 0.000 0.807 286 L CB 0.638 42.714 42.059 0.028 0.000 1.177 286 L HN 0.628 nan 8.230 nan 0.000 0.429 287 H N 6.895 126.013 119.070 0.080 0.000 2.690 287 H HA 0.218 4.774 4.556 0.000 0.000 0.289 287 H C -1.827 173.556 175.328 0.092 0.000 1.089 287 H CA -1.478 54.614 56.048 0.074 0.000 1.299 287 H CB 1.037 30.839 29.762 0.066 0.000 1.405 287 H HN 0.564 nan 8.280 nan 0.000 0.463 288 P HA -0.112 nan 4.420 nan 0.000 0.217 288 P C 1.737 179.104 177.300 0.112 0.000 1.150 288 P CA 1.027 64.200 63.100 0.122 0.000 0.832 288 P CB 0.403 32.147 31.700 0.074 0.000 0.787 289 R N -0.152 120.412 120.500 0.107 0.000 2.075 289 R HA -0.024 4.316 4.340 0.000 0.000 0.226 289 R C 2.192 178.533 176.300 0.069 0.000 1.114 289 R CA 1.878 58.022 56.100 0.072 0.000 0.972 289 R CB -0.382 29.957 30.300 0.065 0.000 0.869 289 R HN 0.261 nan 8.270 nan 0.000 0.437 290 S N -1.482 114.276 115.700 0.097 0.000 2.524 290 S HA 0.103 4.573 4.470 0.000 0.000 0.216 290 S C 1.302 175.967 174.600 0.109 0.000 0.987 290 S CA 0.447 58.692 58.200 0.074 0.000 0.909 290 S CB 0.799 64.025 63.200 0.043 0.000 0.781 290 S HN 0.498 nan 8.310 nan 0.000 0.521 291 G N 1.162 110.069 108.800 0.177 0.000 2.168 291 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 291 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 291 G C -0.287 174.818 174.900 0.342 0.000 0.997 291 G CA 0.307 45.591 45.100 0.305 0.000 0.708 291 G HN 0.633 nan 8.290 nan 0.000 0.520 292 E N -0.555 119.794 120.200 0.247 0.000 2.229 292 E HA 0.465 4.816 4.350 0.000 0.000 0.283 292 E C -0.072 176.688 176.600 0.267 0.000 1.030 292 E CA -0.753 55.768 56.400 0.202 0.000 0.836 292 E CB 1.451 31.166 29.700 0.024 0.000 1.068 292 E HN 0.217 nan 8.360 nan 0.000 0.401 293 L N 3.637 124.999 121.223 0.232 0.000 2.255 293 L HA 0.197 4.537 4.340 0.000 0.000 0.289 293 L C -0.278 176.665 176.870 0.122 0.000 1.046 293 L CA 0.081 54.988 54.840 0.112 0.000 0.816 293 L CB 0.875 42.841 42.059 -0.155 0.000 1.197 293 L HN 0.475 nan 8.230 nan 0.000 0.427 294 E N 4.104 124.411 120.200 0.179 0.000 2.216 294 E HA 0.472 4.822 4.350 0.000 0.000 0.279 294 E C -0.991 175.664 176.600 0.092 0.000 0.997 294 E CA -0.897 55.584 56.400 0.135 0.000 0.817 294 E CB 1.501 31.347 29.700 0.243 0.000 1.096 294 E HN 0.553 nan 8.360 nan 0.000 0.393 295 V N 2.909 122.810 119.914 -0.020 0.000 2.567 295 V HA 0.298 4.418 4.120 0.000 0.000 0.289 295 V C 0.509 176.554 176.094 -0.082 0.000 1.049 295 V CA -0.391 61.835 62.300 -0.124 0.000 0.969 295 V CB 1.173 32.752 31.823 -0.408 0.000 0.995 295 V HN 0.787 nan 8.190 nan 0.000 0.471 296 L N 3.521 124.685 121.223 -0.098 0.000 2.693 296 L HA 0.423 4.763 4.340 0.000 0.000 0.235 296 L C -0.228 176.619 176.870 -0.039 0.000 1.127 296 L CA 0.188 54.996 54.840 -0.054 0.000 0.914 296 L CB 0.771 42.796 42.059 -0.057 0.000 1.193 296 L HN 0.595 nan 8.230 nan 0.000 0.502 297 V N -1.296 118.607 119.914 -0.019 0.000 2.733 297 V HA 0.278 4.399 4.120 0.000 0.000 0.306 297 V C -0.761 175.397 176.094 0.107 0.000 1.084 297 V CA -1.133 61.179 62.300 0.020 0.000 0.905 297 V CB 2.190 34.003 31.823 -0.017 0.000 1.010 297 V HN -0.064 nan 8.190 nan 0.000 0.424 298 D N 2.473 122.917 120.400 0.073 0.000 2.515 298 D HA 0.458 5.098 4.640 0.000 0.000 0.232 298 D C 0.565 176.948 176.300 0.139 0.000 1.157 298 D CA 1.917 55.979 54.000 0.102 0.000 0.871 298 D CB 0.919 41.747 40.800 0.046 0.000 1.200 298 D HN 1.103 nan 8.370 nan 0.000 0.466 299 G N -0.158 108.757 108.800 0.193 0.000 2.313 299 G HA2 0.320 4.281 3.960 0.000 0.000 0.296 299 G HA3 0.320 4.281 3.960 0.000 0.000 0.296 299 G C -1.216 173.737 174.900 0.088 0.000 1.356 299 G CA -0.835 44.286 45.100 0.036 0.000 0.833 299 G HN 0.352 nan 8.290 nan 0.000 0.552 300 T N 0.913 115.418 114.554 -0.081 0.000 2.771 300 T HA 0.599 4.950 4.350 0.000 0.000 0.291 300 T C -1.216 173.428 174.700 -0.094 0.000 0.954 300 T CA 0.360 62.467 62.100 0.013 0.000 1.045 300 T CB 0.506 69.378 68.868 0.006 0.000 0.917 300 T HN 0.344 nan 8.240 nan 0.000 0.484 301 Y N 1.734 122.109 120.300 0.125 0.000 2.391 301 Y HA 0.519 5.069 4.550 0.000 0.000 0.341 301 Y C -0.461 175.606 175.900 0.279 0.000 0.965 301 Y CA -1.527 56.688 58.100 0.191 0.000 1.067 301 Y CB 1.349 39.901 38.460 0.153 0.000 1.199 301 Y HN 0.638 nan 8.280 nan 0.000 0.450 302 F N 5.055 125.186 119.950 0.303 0.000 2.405 302 F HA 0.654 5.181 4.527 0.000 0.000 0.355 302 F C -0.894 175.114 175.800 0.347 0.000 1.121 302 F CA -1.081 57.099 58.000 0.300 0.000 1.112 302 F CB 0.232 39.374 39.000 0.238 0.000 1.126 302 F HN 0.337 nan 8.300 nan 0.000 0.481 303 I N 7.623 128.093 120.570 -0.166 0.000 2.474 303 I HA 0.334 4.504 4.170 0.000 0.000 0.294 303 I C -1.221 174.727 176.117 -0.282 0.000 1.005 303 I CA -0.962 60.278 61.300 -0.100 0.000 1.113 303 I CB 1.609 39.685 38.000 0.127 0.000 1.289 303 I HN 0.601 nan 8.210 nan 0.000 0.436 304 Y N 3.680 123.844 120.300 -0.228 0.000 2.553 304 Y HA 0.861 5.411 4.550 0.000 0.000 0.347 304 Y C -0.699 175.209 175.900 0.013 0.000 1.019 304 Y CA -1.100 56.873 58.100 -0.211 0.000 1.032 304 Y CB 1.630 40.032 38.460 -0.097 0.000 1.284 304 Y HN 0.517 nan 8.280 nan 0.000 0.466 305 S N 1.739 117.432 115.700 -0.011 0.000 2.570 305 S HA 0.619 5.089 4.470 0.000 0.000 0.270 305 S C -1.678 172.847 174.600 -0.126 0.000 1.149 305 S CA -0.922 57.280 58.200 0.003 0.000 0.837 305 S CB 2.272 65.414 63.200 -0.097 0.000 1.124 305 S HN 1.009 nan 8.310 nan 0.000 0.465 306 Q N 1.124 120.758 119.800 -0.277 0.000 2.271 306 Q HA 0.653 4.993 4.340 0.000 0.000 0.268 306 Q C -2.167 173.628 176.000 -0.342 0.000 1.021 306 Q CA -0.715 54.889 55.803 -0.331 0.000 0.802 306 Q CB 2.110 30.421 28.738 -0.712 0.000 1.282 306 Q HN 0.724 nan 8.270 nan 0.000 0.431 307 V N 3.314 123.107 119.914 -0.202 0.000 2.487 307 V HA 0.338 4.458 4.120 0.000 0.000 0.298 307 V C -0.581 175.491 176.094 -0.038 0.000 1.028 307 V CA -0.703 61.480 62.300 -0.194 0.000 0.860 307 V CB 1.698 33.288 31.823 -0.389 0.000 0.991 307 V HN 0.801 nan 8.190 nan 0.000 0.427 308 E N 3.706 123.903 120.200 -0.005 0.000 2.044 308 E HA 0.414 4.764 4.350 0.000 0.000 0.282 308 E C -1.007 175.672 176.600 0.131 0.000 1.031 308 E CA -0.312 56.140 56.400 0.087 0.000 0.824 308 E CB 1.322 31.096 29.700 0.124 0.000 1.076 308 E HN 0.522 nan 8.360 nan 0.000 0.395 309 V N 6.037 126.020 119.914 0.114 0.000 2.546 309 V HA 0.047 4.167 4.120 0.000 0.000 0.284 309 V C 0.060 176.222 176.094 0.115 0.000 1.050 309 V CA -0.039 62.313 62.300 0.087 0.000 0.981 309 V CB 0.777 32.606 31.823 0.010 0.000 0.990 309 V HN 0.759 nan 8.190 nan 0.000 0.474 310 Y N 3.241 123.457 120.300 -0.139 0.000 2.540 310 Y HA 0.551 5.101 4.550 0.000 0.000 0.257 310 Y C -0.465 175.326 175.900 -0.181 0.000 1.090 310 Y CA -0.995 56.894 58.100 -0.352 0.000 1.242 310 Y CB 0.075 38.066 38.460 -0.783 0.000 1.325 310 Y HN 0.425 nan 8.280 nan 0.000 0.544 311 Y N 1.057 120.958 120.300 -0.665 0.000 2.521 311 Y HA 0.646 5.196 4.550 0.000 0.000 0.332 311 Y C -1.675 173.992 175.900 -0.389 0.000 1.121 311 Y CA -1.877 55.896 58.100 -0.545 0.000 1.037 311 Y CB 1.999 40.024 38.460 -0.724 0.000 1.330 311 Y HN 0.072 nan 8.280 nan 0.000 0.452 312 I N 3.725 124.080 120.570 -0.358 0.000 3.006 312 I HA 0.498 4.668 4.170 0.000 0.000 0.306 312 I C -1.884 174.047 176.117 -0.309 0.000 1.250 312 I CA -0.706 60.456 61.300 -0.229 0.000 0.996 312 I CB 2.110 39.997 38.000 -0.187 0.000 1.261 312 I HN 0.684 nan 8.210 nan 0.000 0.442 313 N N 3.937 122.459 118.700 -0.297 0.000 2.242 313 N HA 0.509 5.249 4.740 0.000 0.000 0.292 313 N C -0.506 174.725 175.510 -0.464 0.000 1.125 313 N CA -0.145 52.540 53.050 -0.608 0.000 0.783 313 N CB 2.039 39.892 38.487 -1.056 0.000 1.558 313 N HN 0.675 nan 8.380 nan 0.000 0.472 314 F N -2.236 117.704 119.950 -0.016 0.000 2.890 314 F HA -0.269 4.258 4.527 0.000 0.000 0.346 314 F C 0.764 176.563 175.800 -0.001 0.000 0.660 314 F CA 1.180 59.176 58.000 -0.007 0.000 1.091 314 F CB -2.025 36.975 39.000 -0.000 0.000 1.535 314 F HN 0.517 nan 8.300 nan 0.000 0.314 315 T N -0.831 113.783 114.554 0.101 0.000 2.786 315 T HA 0.512 4.862 4.350 0.000 0.000 0.316 315 T C -0.569 174.151 174.700 0.033 0.000 1.503 315 T CA -0.013 62.139 62.100 0.087 0.000 1.019 315 T CB 1.610 70.558 68.868 0.133 0.000 1.415 315 T HN 0.112 nan 8.240 nan 0.000 0.496 316 D N 1.155 121.589 120.400 0.056 0.000 2.501 316 D HA 0.146 4.786 4.640 0.000 0.000 0.224 316 D C 0.025 176.378 176.300 0.087 0.000 1.202 316 D CA -0.352 53.663 54.000 0.024 0.000 0.829 316 D CB -0.387 40.410 40.800 -0.005 0.000 1.023 316 D HN 0.298 nan 8.370 nan 0.000 0.499 317 F N 2.603 122.536 119.950 -0.029 0.000 2.652 317 F HA 0.501 5.029 4.527 0.000 0.000 0.352 317 F C 0.185 175.972 175.800 -0.022 0.000 1.259 317 F CA -1.183 56.804 58.000 -0.022 0.000 1.249 317 F CB -0.228 38.766 39.000 -0.010 0.000 1.628 317 F HN 0.047 nan 8.300 nan 0.000 0.654 318 A N 3.592 126.296 122.820 -0.193 0.000 2.395 318 A HA 0.501 4.821 4.320 0.000 0.000 0.286 318 A C 0.152 177.496 177.584 -0.400 0.000 1.193 318 A CA 0.184 52.092 52.037 -0.216 0.000 0.852 318 A CB 0.012 18.935 19.000 -0.128 0.000 1.118 318 A HN 0.567 nan 8.150 nan 0.000 0.524 319 S N 2.079 117.541 115.700 -0.397 0.000 2.564 319 S HA 0.829 5.299 4.470 0.000 0.000 0.274 319 S C -1.129 173.391 174.600 -0.133 0.000 1.124 319 S CA -0.533 57.388 58.200 -0.465 0.000 0.869 319 S CB 1.200 63.843 63.200 -0.928 0.000 1.105 319 S HN 1.442 nan 8.310 nan 0.000 0.472 320 Y N 0.155 120.345 120.300 -0.183 0.000 2.597 320 Y HA 0.800 5.350 4.550 0.000 0.000 0.340 320 Y C -1.265 174.572 175.900 -0.105 0.000 1.097 320 Y CA -0.969 57.059 58.100 -0.120 0.000 1.037 320 Y CB 0.745 39.134 38.460 -0.119 0.000 1.305 320 Y HN 0.615 nan 8.280 nan 0.000 0.463 321 E N 1.499 121.786 120.200 0.145 0.000 2.227 321 E HA 0.606 4.956 4.350 0.000 0.000 0.268 321 E C -1.471 175.211 176.600 0.137 0.000 0.907 321 E CA -1.425 55.010 56.400 0.057 0.000 0.786 321 E CB 2.999 32.720 29.700 0.035 0.000 1.191 321 E HN 0.519 nan 8.360 nan 0.000 0.411 322 V N 3.308 123.266 119.914 0.074 0.000 2.368 322 V HA 0.191 4.311 4.120 0.000 0.000 0.266 322 V C 0.058 176.216 176.094 0.107 0.000 1.045 322 V CA -0.524 61.809 62.300 0.054 0.000 0.899 322 V CB 0.640 32.500 31.823 0.062 0.000 1.006 322 V HN 0.465 nan 8.190 nan 0.000 0.470 323 V N 3.915 123.880 119.914 0.085 0.000 2.769 323 V HA 0.826 4.946 4.120 0.000 0.000 0.312 323 V C -0.432 175.722 176.094 0.100 0.000 1.058 323 V CA -0.711 61.650 62.300 0.101 0.000 0.952 323 V CB 2.038 33.897 31.823 0.061 0.000 1.019 323 V HN 0.406 nan 8.190 nan 0.000 0.445 324 V N 2.838 122.800 119.914 0.080 0.000 2.444 324 V HA 0.474 4.594 4.120 0.000 0.000 0.294 324 V C -0.251 175.849 176.094 0.009 0.000 1.022 324 V CA -0.285 62.031 62.300 0.028 0.000 0.850 324 V CB 0.911 32.713 31.823 -0.034 0.000 0.992 324 V HN 1.055 nan 8.190 nan 0.000 0.426 325 D N 3.800 124.200 120.400 0.000 0.000 2.708 325 D HA -0.209 4.431 4.640 0.000 0.000 0.236 325 D C 0.975 177.277 176.300 0.004 0.000 1.146 325 D CA 1.484 55.480 54.000 -0.006 0.000 0.662 325 D CB -0.689 40.102 40.800 -0.015 0.000 1.059 325 D HN 1.030 nan 8.370 nan 0.000 0.428 326 E N -2.860 117.349 120.200 0.014 0.000 4.071 326 E HA -0.291 4.060 4.350 0.000 0.000 0.355 326 E C 0.542 177.160 176.600 0.029 0.000 0.653 326 E CA 1.419 57.831 56.400 0.019 0.000 1.298 326 E CB -0.638 29.068 29.700 0.010 0.000 1.712 326 E HN 0.510 nan 8.360 nan 0.000 0.416 327 K N 1.907 122.328 120.400 0.035 0.000 2.227 327 K HA 0.258 4.578 4.320 0.000 0.000 0.280 327 K C -2.611 174.036 176.600 0.079 0.000 1.041 327 K CA -2.122 54.193 56.287 0.047 0.000 0.905 327 K CB 0.950 33.472 32.500 0.037 0.000 1.068 327 K HN -0.256 nan 8.250 nan 0.000 0.470 328 P HA -0.071 nan 4.420 nan 0.000 0.263 328 P C -0.675 176.734 177.300 0.181 0.000 1.195 328 P CA 0.044 63.205 63.100 0.103 0.000 0.762 328 P CB 0.298 32.037 31.700 0.066 0.000 0.799 329 F N 4.972 124.928 119.950 0.009 0.000 2.479 329 F HA 0.293 4.820 4.527 0.000 0.000 0.280 329 F C -0.026 175.777 175.800 0.004 0.000 0.982 329 F CA 0.703 58.711 58.000 0.012 0.000 1.276 329 F CB -0.137 38.873 39.000 0.017 0.000 1.137 329 F HN 0.053 nan 8.300 nan 0.000 0.660 330 L N 1.447 122.502 121.223 -0.280 0.000 2.354 330 L HA 0.517 4.857 4.340 0.000 0.000 0.269 330 L C -0.781 175.962 176.870 -0.210 0.000 1.005 330 L CA -0.696 53.921 54.840 -0.372 0.000 0.819 330 L CB 1.952 43.724 42.059 -0.479 0.000 1.311 330 L HN 0.073 nan 8.230 nan 0.000 0.423 331 Q N 1.311 120.977 119.800 -0.223 0.000 2.347 331 Q HA 0.504 4.845 4.340 0.000 0.000 0.271 331 Q C -1.841 173.950 176.000 -0.348 0.000 1.064 331 Q CA -0.536 55.114 55.803 -0.254 0.000 0.800 331 Q CB 2.833 31.487 28.738 -0.139 0.000 1.304 331 Q HN 0.759 nan 8.270 nan 0.000 0.438 332 C N 3.248 122.199 119.300 -0.581 0.000 2.364 332 C HA 0.825 5.285 4.460 0.000 0.000 0.324 332 C C -0.545 174.133 174.990 -0.522 0.000 1.234 332 C CA -0.021 58.636 59.018 -0.601 0.000 1.417 332 C CB 0.479 27.626 27.740 -0.989 0.000 2.101 332 C HN 0.844 nan 8.230 nan 0.000 0.466 333 T N 3.346 117.695 114.554 -0.342 0.000 2.861 333 T HA 0.699 5.049 4.350 0.000 0.000 0.287 333 T C -0.849 173.720 174.700 -0.218 0.000 1.003 333 T CA -0.656 61.227 62.100 -0.363 0.000 0.977 333 T CB 1.492 70.165 68.868 -0.324 0.000 0.996 333 T HN 0.937 nan 8.240 nan 0.000 0.448 334 R N 1.553 121.925 120.500 -0.212 0.000 2.621 334 R HA 0.584 4.925 4.340 0.000 0.000 0.284 334 R C -1.030 175.213 176.300 -0.095 0.000 0.998 334 R CA -0.500 55.535 56.100 -0.108 0.000 0.895 334 R CB 2.040 32.300 30.300 -0.066 0.000 1.195 334 R HN 0.730 nan 8.270 nan 0.000 0.450 335 S N 4.595 120.271 115.700 -0.040 0.000 2.513 335 S HA 0.457 4.927 4.470 0.000 0.000 0.276 335 S C -0.163 174.417 174.600 -0.033 0.000 1.254 335 S CA -0.555 57.635 58.200 -0.016 0.000 1.053 335 S CB 0.365 63.573 63.200 0.012 0.000 0.958 335 S HN 0.486 nan 8.310 nan 0.000 0.491 336 I N -0.141 120.399 120.570 -0.050 0.000 2.969 336 I HA 0.596 4.766 4.170 0.000 0.000 0.307 336 I C -0.397 175.662 176.117 -0.097 0.000 1.149 336 I CA -1.109 60.148 61.300 -0.071 0.000 1.008 336 I CB 1.737 39.685 38.000 -0.088 0.000 1.232 336 I HN 0.390 nan 8.210 nan 0.000 0.435 337 E N 1.717 121.851 120.200 -0.110 0.000 2.414 337 E HA 0.037 4.387 4.350 0.000 0.000 0.263 337 E C 0.795 177.265 176.600 -0.217 0.000 1.000 337 E CA 0.577 56.898 56.400 -0.132 0.000 0.914 337 E CB 1.064 30.694 29.700 -0.118 0.000 0.948 337 E HN 0.810 nan 8.360 nan 0.000 0.444 338 T N 0.567 114.998 114.554 -0.205 0.000 2.857 338 T HA -0.049 4.301 4.350 0.000 0.000 0.266 338 T C 1.527 175.970 174.700 -0.427 0.000 1.048 338 T CA 0.747 62.676 62.100 -0.284 0.000 1.139 338 T CB -0.045 68.704 68.868 -0.198 0.000 0.874 338 T HN 0.483 nan 8.240 nan 0.000 0.455 339 G N 1.762 110.369 108.800 -0.323 0.000 3.141 339 G HA2 0.360 4.320 3.960 0.000 0.000 0.218 339 G HA3 0.360 4.320 3.960 0.000 0.000 0.218 339 G C 0.160 174.857 174.900 -0.338 0.000 1.170 339 G CA -0.372 44.554 45.100 -0.290 0.000 0.769 339 G HN 0.827 nan 8.290 nan 0.000 0.546 340 K N -1.692 118.382 120.400 -0.543 0.000 2.555 340 K HA 0.466 4.786 4.320 0.000 0.000 0.279 340 K C -1.134 175.237 176.600 -0.382 0.000 0.986 340 K CA -0.804 55.285 56.287 -0.329 0.000 0.880 340 K CB 0.569 32.995 32.500 -0.123 0.000 1.474 340 K HN -0.162 nan 8.250 nan 0.000 0.433 341 T N 1.784 116.336 114.554 -0.004 0.000 2.829 341 T HA 0.122 4.472 4.350 0.000 0.000 0.293 341 T C -0.655 174.003 174.700 -0.070 0.000 0.970 341 T CA 0.091 62.219 62.100 0.047 0.000 1.168 341 T CB -0.535 68.431 68.868 0.163 0.000 0.911 341 T HN 0.559 nan 8.240 nan 0.000 0.535 342 N N 2.265 120.870 118.700 -0.159 0.000 2.629 342 N HA 0.167 4.907 4.740 0.000 0.000 0.277 342 N C -1.528 173.939 175.510 -0.071 0.000 1.188 342 N CA -0.471 52.532 53.050 -0.078 0.000 0.835 342 N CB 1.041 39.479 38.487 -0.082 0.000 1.420 342 N HN 0.495 nan 8.380 nan 0.000 0.542 343 Y N 1.577 121.935 120.300 0.096 0.000 2.436 343 Y HA 0.225 4.775 4.550 0.000 0.000 0.336 343 Y C 0.402 176.343 175.900 0.067 0.000 1.049 343 Y CA 0.070 58.231 58.100 0.101 0.000 1.294 343 Y CB 0.422 38.926 38.460 0.073 0.000 1.179 343 Y HN 0.332 nan 8.280 nan 0.000 0.520 344 N N 1.546 120.362 118.700 0.194 0.000 2.425 344 N HA 0.171 4.911 4.740 0.000 0.000 0.289 344 N C -1.240 174.343 175.510 0.123 0.000 1.074 344 N CA -0.601 52.526 53.050 0.128 0.000 0.905 344 N CB 2.060 40.589 38.487 0.070 0.000 1.586 344 N HN 0.537 nan 8.380 nan 0.000 0.490 345 T N -1.181 113.443 114.554 0.116 0.000 2.845 345 T HA 0.499 4.849 4.350 0.000 0.000 0.288 345 T C 0.077 174.848 174.700 0.119 0.000 0.980 345 T CA -0.447 61.717 62.100 0.106 0.000 1.071 345 T CB 0.171 69.101 68.868 0.104 0.000 0.941 345 T HN 0.431 nan 8.240 nan 0.000 0.487 346 C N 4.271 123.655 119.300 0.139 0.000 2.335 346 C HA 0.465 4.925 4.460 0.000 0.000 0.318 346 C C -0.536 174.610 174.990 0.259 0.000 1.150 346 C CA -1.255 57.869 59.018 0.177 0.000 1.466 346 C CB -1.585 26.262 27.740 0.178 0.000 2.024 346 C HN 0.965 nan 8.230 nan 0.000 0.429 347 Y N 1.948 122.313 120.300 0.108 0.000 2.323 347 Y HA 0.666 5.216 4.550 0.000 0.000 0.331 347 Y C 0.461 176.427 175.900 0.110 0.000 1.092 347 Y CA 0.583 58.768 58.100 0.141 0.000 1.150 347 Y CB 1.246 39.794 38.460 0.146 0.000 1.200 347 Y HN 0.646 nan 8.280 nan 0.000 0.472 348 T N 3.886 118.259 114.554 -0.301 0.000 2.868 348 T HA 0.868 5.218 4.350 0.000 0.000 0.306 348 T C -1.770 172.691 174.700 -0.398 0.000 1.224 348 T CA -0.127 61.833 62.100 -0.232 0.000 1.012 348 T CB 1.048 69.799 68.868 -0.194 0.000 1.221 348 T HN 1.001 nan 8.240 nan 0.000 0.499 349 A N 0.693 123.403 122.820 -0.183 0.000 2.601 349 A HA 0.979 5.299 4.320 0.000 0.000 0.291 349 A C -0.354 177.136 177.584 -0.156 0.000 1.075 349 A CA -0.108 51.798 52.037 -0.220 0.000 0.671 349 A CB 1.329 20.271 19.000 -0.098 0.000 1.277 349 A HN 1.607 nan 8.150 nan 0.000 0.417 350 G N -1.227 107.426 108.800 -0.244 0.000 2.368 350 G HA2 0.651 4.611 3.960 0.000 0.000 0.293 350 G HA3 0.651 4.611 3.960 0.000 0.000 0.293 350 G C -1.516 173.589 174.900 0.342 0.000 1.467 350 G CA 0.175 45.318 45.100 0.072 0.000 0.804 350 G HN 1.566 nan 8.290 nan 0.000 0.535 351 V N -0.886 119.345 119.914 0.529 0.000 2.769 351 V HA 0.832 4.952 4.120 0.000 0.000 0.312 351 V C 0.678 177.015 176.094 0.405 0.000 1.058 351 V CA -0.344 62.253 62.300 0.495 0.000 0.952 351 V CB 0.638 32.703 31.823 0.405 0.000 1.019 351 V HN 1.749 nan 8.190 nan 0.000 0.445 352 C N 1.828 121.253 119.300 0.208 0.000 3.295 352 C HA 0.729 5.189 4.460 0.000 0.000 0.341 352 C C -0.995 174.029 174.990 0.057 0.000 1.418 352 C CA -1.102 57.916 59.018 -0.000 0.000 1.240 352 C CB 0.714 28.179 27.740 -0.458 0.000 1.562 352 C HN 0.847 nan 8.230 nan 0.000 0.457 353 L N 1.498 122.726 121.223 0.009 0.000 2.312 353 L HA 0.741 5.081 4.340 0.000 0.000 0.281 353 L C -0.415 176.470 176.870 0.025 0.000 1.070 353 L CA -0.342 54.531 54.840 0.055 0.000 0.805 353 L CB 1.055 43.133 42.059 0.033 0.000 1.174 353 L HN 0.598 nan 8.230 nan 0.000 0.434 354 L N 2.935 124.220 121.223 0.103 0.000 2.388 354 L HA 0.551 4.891 4.340 0.000 0.000 0.264 354 L C -0.379 176.520 176.870 0.048 0.000 0.998 354 L CA -0.937 53.910 54.840 0.012 0.000 0.817 354 L CB 2.507 44.478 42.059 -0.146 0.000 1.338 354 L HN 0.499 nan 8.230 nan 0.000 0.414 355 K N 1.149 121.546 120.400 -0.005 0.000 2.118 355 K HA 0.624 4.945 4.320 0.000 0.000 0.254 355 K C -0.299 176.292 176.600 -0.015 0.000 0.961 355 K CA -0.559 55.732 56.287 0.005 0.000 0.876 355 K CB 2.087 34.585 32.500 -0.004 0.000 1.077 355 K HN 0.715 nan 8.250 nan 0.000 0.440 356 A N 1.870 124.690 122.820 0.000 0.000 2.561 356 A HA 0.002 4.322 4.320 0.000 0.000 0.234 356 A C 0.458 178.031 177.584 -0.019 0.000 1.055 356 A CA 0.714 52.744 52.037 -0.012 0.000 0.756 356 A CB -0.131 18.867 19.000 -0.002 0.000 0.986 356 A HN 0.945 nan 8.150 nan 0.000 0.505 357 R N -0.895 119.593 120.500 -0.020 0.000 3.603 357 R HA -0.151 4.189 4.340 0.000 0.000 0.479 357 R C 0.112 176.400 176.300 -0.020 0.000 0.745 357 R CA 1.530 57.626 56.100 -0.006 0.000 1.476 357 R CB -1.596 28.704 30.300 -0.000 0.000 2.147 357 R HN 0.926 nan 8.270 nan 0.000 0.447 358 Q N 1.622 121.395 119.800 -0.045 0.000 2.395 358 Q HA 0.192 4.532 4.340 0.000 0.000 0.271 358 Q C -0.387 175.585 176.000 -0.047 0.000 1.026 358 Q CA 0.717 56.487 55.803 -0.055 0.000 0.900 358 Q CB 0.621 29.309 28.738 -0.082 0.000 1.266 358 Q HN 0.068 nan 8.270 nan 0.000 0.430 359 K N 2.334 122.716 120.400 -0.031 0.000 2.376 359 K HA 0.498 4.818 4.320 0.000 0.000 0.257 359 K C -0.878 175.738 176.600 0.028 0.000 0.939 359 K CA -0.388 55.898 56.287 -0.002 0.000 0.809 359 K CB 1.358 33.839 32.500 -0.031 0.000 1.121 359 K HN 0.436 nan 8.250 nan 0.000 0.425 360 I N 1.864 122.484 120.570 0.083 0.000 2.460 360 I HA 0.661 4.831 4.170 0.000 0.000 0.298 360 I C -0.313 175.952 176.117 0.246 0.000 0.989 360 I CA -0.745 60.653 61.300 0.164 0.000 1.173 360 I CB 1.959 40.088 38.000 0.215 0.000 1.338 360 I HN 0.622 nan 8.210 nan 0.000 0.456 361 A N 4.358 127.257 122.820 0.133 0.000 2.587 361 A HA 0.788 5.108 4.320 0.000 0.000 0.293 361 A C -1.354 176.082 177.584 -0.248 0.000 1.087 361 A CA -0.565 51.469 52.037 -0.006 0.000 0.692 361 A CB 1.774 20.797 19.000 0.039 0.000 1.291 361 A HN 0.371 nan 8.150 nan 0.000 0.407 362 V N 2.044 121.726 119.914 -0.387 0.000 2.347 362 V HA 0.455 4.576 4.120 0.000 0.000 0.280 362 V C 0.112 176.123 176.094 -0.139 0.000 1.021 362 V CA -0.403 61.684 62.300 -0.354 0.000 0.847 362 V CB 1.110 32.606 31.823 -0.546 0.000 0.990 362 V HN 0.769 nan 8.190 nan 0.000 0.444 363 K N 5.873 126.250 120.400 -0.039 0.000 2.394 363 K HA 0.532 4.852 4.320 0.000 0.000 0.260 363 K C -0.691 175.944 176.600 0.058 0.000 0.967 363 K CA -0.769 55.523 56.287 0.008 0.000 0.855 363 K CB 1.201 33.719 32.500 0.029 0.000 1.101 363 K HN 0.498 nan 8.250 nan 0.000 0.433 364 M N 3.744 123.362 119.600 0.031 0.000 2.250 364 M HA 0.090 4.570 4.480 0.000 0.000 0.344 364 M C 0.530 176.872 176.300 0.071 0.000 1.150 364 M CA -0.667 54.665 55.300 0.053 0.000 1.147 364 M CB 0.616 33.215 32.600 -0.002 0.000 1.498 364 M HN 0.404 nan 8.290 nan 0.000 0.461 365 V N 0.190 120.152 119.914 0.079 0.000 2.901 365 V HA -0.030 4.090 4.120 0.000 0.000 0.307 365 V C 0.783 176.948 176.094 0.118 0.000 1.084 365 V CA -0.271 62.103 62.300 0.124 0.000 1.184 365 V CB -0.237 31.689 31.823 0.172 0.000 0.941 365 V HN 0.815 nan 8.190 nan 0.000 0.493 366 H N 3.967 123.078 119.070 0.067 0.000 3.205 366 H HA 0.581 5.137 4.556 0.000 0.000 0.262 366 H C 0.062 175.432 175.328 0.071 0.000 1.333 366 H CA 0.664 56.744 56.048 0.053 0.000 1.499 366 H CB 0.183 29.969 29.762 0.040 0.000 1.609 366 H HN 1.097 nan 8.280 nan 0.000 0.498 367 A N 3.852 126.592 122.820 -0.133 0.000 2.593 367 A HA 0.160 4.480 4.320 0.000 0.000 0.290 367 A C -0.517 176.996 177.584 -0.119 0.000 1.126 367 A CA -0.877 51.122 52.037 -0.063 0.000 0.695 367 A CB 1.283 20.312 19.000 0.048 0.000 1.290 367 A HN 0.569 nan 8.150 nan 0.000 0.414 368 D N 1.333 121.717 120.400 -0.027 0.000 2.671 368 D HA 0.333 4.973 4.640 0.000 0.000 0.228 368 D C -0.406 175.852 176.300 -0.071 0.000 1.102 368 D CA 0.482 54.464 54.000 -0.030 0.000 1.044 368 D CB -0.798 40.053 40.800 0.085 0.000 1.113 368 D HN 0.374 nan 8.370 nan 0.000 0.480 369 I N 0.615 121.130 120.570 -0.092 0.000 2.525 369 I HA 0.248 4.419 4.170 0.000 0.000 0.301 369 I C 0.314 176.351 176.117 -0.135 0.000 0.992 369 I CA -0.749 60.488 61.300 -0.106 0.000 1.162 369 I CB 1.924 39.872 38.000 -0.086 0.000 1.332 369 I HN -0.081 nan 8.210 nan 0.000 0.458 370 S N 5.929 121.503 115.700 -0.209 0.000 2.454 370 S HA 0.683 5.153 4.470 0.000 0.000 0.306 370 S C -0.463 174.035 174.600 -0.170 0.000 1.100 370 S CA -0.517 57.496 58.200 -0.311 0.000 1.087 370 S CB 1.374 64.113 63.200 -0.769 0.000 1.019 370 S HN 0.316 nan 8.310 nan 0.000 0.480 371 I N 2.663 123.298 120.570 0.108 0.000 2.608 371 I HA 0.377 4.547 4.170 0.000 0.000 0.295 371 I C -0.522 175.772 176.117 0.296 0.000 1.049 371 I CA -0.821 60.600 61.300 0.201 0.000 1.063 371 I CB 1.978 39.986 38.000 0.013 0.000 1.248 371 I HN 0.430 nan 8.210 nan 0.000 0.424 372 N N 6.392 125.221 118.700 0.215 0.000 2.439 372 N HA 0.270 5.010 4.740 0.000 0.000 0.249 372 N C -0.212 175.300 175.510 0.003 0.000 1.003 372 N CA -0.336 52.737 53.050 0.038 0.000 0.942 372 N CB 0.791 39.291 38.487 0.021 0.000 1.115 372 N HN 0.451 nan 8.380 nan 0.000 0.505 373 M N 1.582 121.155 119.600 -0.044 0.000 3.092 373 M HA 0.068 4.548 4.480 0.000 0.000 0.228 373 M C 0.587 176.860 176.300 -0.045 0.000 1.301 373 M CA 0.004 55.255 55.300 -0.082 0.000 1.216 373 M CB -1.718 30.791 32.600 -0.151 0.000 1.356 373 M HN 0.433 nan 8.290 nan 0.000 0.463 374 S N 0.584 116.272 115.700 -0.020 0.000 2.572 374 S HA 0.114 4.584 4.470 0.000 0.000 0.279 374 S C 1.368 175.960 174.600 -0.014 0.000 1.341 374 S CA -0.070 58.113 58.200 -0.029 0.000 1.043 374 S CB 1.116 64.307 63.200 -0.015 0.000 0.887 374 S HN 0.530 nan 8.310 nan 0.000 0.516 375 K N 1.877 122.197 120.400 -0.133 0.000 2.152 375 K HA -0.122 4.198 4.320 0.000 0.000 0.206 375 K C 1.302 177.878 176.600 -0.040 0.000 1.048 375 K CA 1.523 57.712 56.287 -0.163 0.000 0.933 375 K CB -0.234 32.023 32.500 -0.404 0.000 0.721 375 K HN 0.655 nan 8.250 nan 0.000 0.447 376 H N -1.058 118.149 119.070 0.230 0.000 2.582 376 H HA 0.062 4.619 4.556 0.000 0.000 0.269 376 H C 2.065 177.615 175.328 0.370 0.000 0.962 376 H CA 1.466 57.692 56.048 0.297 0.000 1.230 376 H CB 0.243 30.113 29.762 0.180 0.000 1.445 376 H HN 0.304 nan 8.280 nan 0.000 0.528 377 T N -2.011 112.723 114.554 0.301 0.000 3.040 377 T HA 0.084 4.435 4.350 0.000 0.000 0.252 377 T C 0.865 175.569 174.700 0.007 0.000 1.064 377 T CA 0.176 62.381 62.100 0.175 0.000 1.110 377 T CB 0.032 68.968 68.868 0.113 0.000 0.921 377 T HN -0.027 nan 8.240 nan 0.000 0.480 378 T N 3.231 117.824 114.554 0.065 0.000 2.815 378 T HA 0.658 5.009 4.350 0.000 0.000 0.289 378 T C -1.313 173.535 174.700 0.247 0.000 1.000 378 T CA -0.735 61.370 62.100 0.009 0.000 0.958 378 T CB 0.658 69.546 68.868 0.032 0.000 0.944 378 T HN 0.436 nan 8.240 nan 0.000 0.442 379 F N 1.283 121.395 119.950 0.270 0.000 2.711 379 F HA 0.903 5.430 4.527 0.000 0.000 0.313 379 F C -2.057 173.653 175.800 -0.150 0.000 1.141 379 F CA -2.255 55.769 58.000 0.039 0.000 0.941 379 F CB 1.327 40.270 39.000 -0.095 0.000 1.349 379 F HN 0.382 nan 8.300 nan 0.000 0.464 380 F N 0.977 120.638 119.950 -0.481 0.000 2.722 380 F HA 0.776 5.303 4.527 0.000 0.000 0.336 380 F C -0.800 174.476 175.800 -0.874 0.000 1.216 380 F CA -1.089 56.458 58.000 -0.755 0.000 1.065 380 F CB 1.524 39.751 39.000 -1.289 0.000 1.325 380 F HN 1.018 nan 8.300 nan 0.000 0.524 381 G N 2.418 110.513 108.800 -1.175 0.000 2.725 381 G HA2 0.966 4.926 3.960 0.000 0.000 0.288 381 G HA3 0.966 4.926 3.960 0.000 0.000 0.288 381 G C -2.127 172.117 174.900 -1.094 0.000 1.399 381 G CA -0.447 43.815 45.100 -1.396 0.000 0.859 381 G HN 1.315 nan 8.290 nan 0.000 0.479 382 A N -0.799 121.668 122.820 -0.589 0.000 2.612 382 A HA 0.776 5.096 4.320 0.000 0.000 0.293 382 A C -1.627 176.042 177.584 0.141 0.000 1.075 382 A CA -0.538 51.407 52.037 -0.152 0.000 0.680 382 A CB 1.149 20.027 19.000 -0.205 0.000 1.279 382 A HN 0.842 nan 8.150 nan 0.000 0.411 383 I N 0.941 121.752 120.570 0.402 0.000 2.468 383 I HA 0.400 4.570 4.170 0.000 0.000 0.285 383 I C 0.232 176.528 176.117 0.299 0.000 1.039 383 I CA -0.432 61.097 61.300 0.381 0.000 1.074 383 I CB 1.960 40.162 38.000 0.337 0.000 1.228 383 I HN 0.741 nan 8.210 nan 0.000 0.436 384 R N 5.907 126.511 120.500 0.173 0.000 2.351 384 R HA 0.248 4.588 4.340 0.000 0.000 0.321 384 R C 0.643 176.831 176.300 -0.186 0.000 1.182 384 R CA -0.071 55.793 56.100 -0.393 0.000 1.011 384 R CB 0.371 30.393 30.300 -0.464 0.000 1.048 384 R HN 0.759 nan 8.270 nan 0.000 0.490 385 L N 2.686 123.817 121.223 -0.153 0.000 2.141 385 L HA 0.067 4.407 4.340 0.000 0.000 0.209 385 L C 1.321 178.139 176.870 -0.087 0.000 1.094 385 L CA 1.224 56.026 54.840 -0.064 0.000 0.763 385 L CB -0.157 41.892 42.059 -0.017 0.000 0.908 385 L HN 0.882 nan 8.230 nan 0.000 0.437 386 G N -1.492 107.222 108.800 -0.143 0.000 2.323 386 G HA2 0.091 4.052 3.960 0.000 0.000 0.291 386 G HA3 0.091 4.052 3.960 0.000 0.000 0.291 386 G C -1.467 173.364 174.900 -0.114 0.000 1.278 386 G CA -0.834 44.203 45.100 -0.106 0.000 0.860 386 G HN -0.054 nan 8.290 nan 0.000 0.504 387 E N -0.276 119.885 120.200 -0.066 0.000 2.408 387 E HA 0.470 4.820 4.350 0.000 0.000 0.259 387 E C 0.542 177.128 176.600 -0.023 0.000 1.110 387 E CA 0.234 56.609 56.400 -0.043 0.000 0.929 387 E CB 1.118 30.802 29.700 -0.026 0.000 0.971 387 E HN 0.752 nan 8.360 nan 0.000 0.438 388 A N 2.957 125.776 122.820 -0.001 0.000 2.327 388 A HA 0.355 4.675 4.320 0.000 0.000 0.283 388 A C -2.190 175.401 177.584 0.012 0.000 1.127 388 A CA -1.482 50.565 52.037 0.017 0.000 0.810 388 A CB 0.048 19.070 19.000 0.036 0.000 1.066 388 A HN 0.329 nan 8.150 nan 0.000 0.492 389 P HA 0.415 nan 4.420 nan 0.000 0.263 389 P C -0.206 177.101 177.300 0.013 0.000 1.247 389 P CA 0.901 64.008 63.100 0.013 0.000 0.876 389 P CB 0.324 32.033 31.700 0.016 0.000 0.928 390 A N 0.000 122.825 122.820 0.009 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.042 52.037 0.009 0.000 0.836 390 A CB 0.000 19.007 19.000 0.011 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486