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_A DATA FIRST_RESID 247 DATA SEQUENCE QPAVVHLQGQ GSAIQVKNDL SGGVLNDWSR ITMNPKVFKL HPRSGELEVL DATA SEQUENCE VDGTYFIYSQ VEVYYINFTD FASYEVVVDE KPFLQCTRSI ETGKTNYNTC DATA SEQUENCE YTAGVCLLKA RQKIAVKMVH ADISINMSKH TTFFGAIRLG EAPA 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 247 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 247 Q CB 0.000 nan 28.738 nan 0.000 1.108 248 P HA 0.590 nan 4.420 nan 0.000 0.261 248 P C -0.838 176.495 177.300 0.056 0.000 1.203 248 P CA 0.850 63.962 63.100 0.020 0.000 0.767 248 P CB 1.004 32.720 31.700 0.025 0.000 0.785 249 A N 3.196 126.066 122.820 0.083 0.000 2.306 249 A HA 0.641 4.962 4.320 0.000 0.000 0.314 249 A C 0.039 177.818 177.584 0.326 0.000 1.164 249 A CA -0.440 51.697 52.037 0.167 0.000 0.822 249 A CB 0.796 19.875 19.000 0.132 0.000 1.130 249 A HN 0.483 nan 8.150 nan 0.000 0.496 250 V N -0.003 120.076 119.914 0.276 0.000 3.102 250 V HA 0.917 5.038 4.120 0.000 0.000 0.312 250 V C -0.698 175.334 176.094 -0.104 0.000 1.135 250 V CA -0.755 61.632 62.300 0.145 0.000 1.022 250 V CB 1.284 33.162 31.823 0.091 0.000 1.056 250 V HN 1.455 nan 8.190 nan 0.000 0.436 251 V N 1.718 121.372 119.914 -0.433 0.000 2.808 251 V HA 0.725 4.846 4.120 0.000 0.000 0.308 251 V C -1.653 174.238 176.094 -0.338 0.000 1.099 251 V CA -0.200 61.791 62.300 -0.515 0.000 0.920 251 V CB 2.018 33.233 31.823 -1.014 0.000 1.014 251 V HN 1.366 nan 8.190 nan 0.000 0.425 252 H N 5.915 124.806 119.070 -0.298 0.000 2.991 252 H HA 0.589 5.145 4.556 0.000 0.000 0.304 252 H C -1.284 173.919 175.328 -0.208 0.000 1.040 252 H CA -0.393 55.520 56.048 -0.226 0.000 1.410 252 H CB 1.142 30.859 29.762 -0.076 0.000 1.529 252 H HN 0.687 nan 8.280 nan 0.000 0.509 253 L N 4.691 125.555 121.223 -0.598 0.000 2.292 253 L HA 0.356 4.696 4.340 0.000 0.000 0.284 253 L C 0.032 176.715 176.870 -0.311 0.000 1.065 253 L CA -0.425 54.140 54.840 -0.458 0.000 0.806 253 L CB 1.358 42.951 42.059 -0.777 0.000 1.175 253 L HN 0.585 nan 8.230 nan 0.000 0.431 254 Q N 1.560 121.383 119.800 0.039 0.000 2.274 254 Q HA 0.406 4.746 4.340 0.000 0.000 0.260 254 Q C 0.205 176.496 176.000 0.485 0.000 0.974 254 Q CA -0.774 55.170 55.803 0.234 0.000 0.876 254 Q CB 2.084 30.912 28.738 0.150 0.000 1.297 254 Q HN 0.770 nan 8.270 nan 0.000 0.446 255 G N 1.676 110.762 108.800 0.477 0.000 2.414 255 G HA2 0.149 4.109 3.960 0.000 0.000 0.236 255 G HA3 0.149 4.109 3.960 0.000 0.000 0.236 255 G C -0.464 174.482 174.900 0.077 0.000 1.293 255 G CA 0.007 45.222 45.100 0.192 0.000 0.869 255 G HN 0.594 nan 8.290 nan 0.000 0.556 256 Q N 0.833 120.624 119.800 -0.014 0.000 2.495 256 Q HA 0.745 5.085 4.340 0.000 0.000 0.287 256 Q C 0.155 176.121 176.000 -0.058 0.000 1.078 256 Q CA -0.642 55.150 55.803 -0.018 0.000 0.793 256 Q CB 1.840 30.584 28.738 0.011 0.000 1.459 256 Q HN 1.895 nan 8.270 nan 0.000 0.422 257 G N 0.871 109.648 108.800 -0.038 0.000 2.760 257 G HA2 -0.174 3.787 3.960 0.000 0.000 0.246 257 G HA3 -0.174 3.787 3.960 0.000 0.000 0.246 257 G C -0.141 174.736 174.900 -0.038 0.000 1.359 257 G CA -0.313 44.762 45.100 -0.041 0.000 0.861 257 G HN 1.450 nan 8.290 nan 0.000 0.541 258 S N -0.035 115.645 115.700 -0.034 0.000 2.640 258 S HA 0.762 5.232 4.470 0.000 0.000 0.262 258 S C 1.195 175.785 174.600 -0.016 0.000 1.232 258 S CA 0.787 58.974 58.200 -0.022 0.000 0.988 258 S CB 0.836 64.026 63.200 -0.017 0.000 1.034 258 S HN 2.505 nan 8.310 nan 0.000 0.569 259 A N 0.076 122.907 122.820 0.018 0.000 2.547 259 A HA 0.375 4.695 4.320 0.000 0.000 0.233 259 A C 0.105 177.698 177.584 0.016 0.000 1.067 259 A CA -0.132 51.950 52.037 0.075 0.000 0.763 259 A CB -0.720 18.399 19.000 0.198 0.000 1.007 259 A HN 0.740 nan 8.150 nan 0.000 0.506 260 I N 1.800 122.364 120.570 -0.010 0.000 2.339 260 I HA 0.164 4.334 4.170 0.000 0.000 0.290 260 I C -0.366 175.702 176.117 -0.082 0.000 0.994 260 I CA -0.420 60.839 61.300 -0.069 0.000 1.191 260 I CB 1.595 39.521 38.000 -0.124 0.000 1.343 260 I HN 0.556 nan 8.210 nan 0.000 0.458 261 Q N 6.286 126.038 119.800 -0.080 0.000 2.441 261 Q HA 0.161 4.501 4.340 0.000 0.000 0.234 261 Q C 1.107 177.036 176.000 -0.118 0.000 1.078 261 Q CA -0.202 55.538 55.803 -0.105 0.000 0.907 261 Q CB 1.295 29.987 28.738 -0.078 0.000 1.269 261 Q HN 0.575 nan 8.270 nan 0.000 0.502 262 V N 2.772 122.596 119.914 -0.150 0.000 2.278 262 V HA -0.345 3.775 4.120 0.000 0.000 0.251 262 V C 2.307 178.294 176.094 -0.177 0.000 1.062 262 V CA 2.383 64.586 62.300 -0.162 0.000 1.038 262 V CB -0.383 31.331 31.823 -0.183 0.000 0.646 262 V HN 0.715 nan 8.190 nan 0.000 0.447 263 K N -0.104 120.163 120.400 -0.221 0.000 2.152 263 K HA -0.195 4.125 4.320 0.000 0.000 0.206 263 K C 1.825 178.387 176.600 -0.063 0.000 1.048 263 K CA 1.840 57.989 56.287 -0.231 0.000 0.933 263 K CB -0.115 32.280 32.500 -0.176 0.000 0.721 263 K HN 0.590 nan 8.250 nan 0.000 0.447 264 N N -0.064 118.603 118.700 -0.055 0.000 2.432 264 N HA -0.046 4.694 4.740 0.000 0.000 0.174 264 N C 0.445 175.937 175.510 -0.028 0.000 1.037 264 N CA 0.675 53.711 53.050 -0.023 0.000 0.892 264 N CB 0.341 38.815 38.487 -0.023 0.000 1.049 264 N HN 0.179 nan 8.380 nan 0.000 0.442 265 D N 0.471 120.841 120.400 -0.050 0.000 2.379 265 D HA 0.230 4.870 4.640 0.000 0.000 0.208 265 D C 0.168 176.433 176.300 -0.059 0.000 1.065 265 D CA 0.226 54.194 54.000 -0.054 0.000 0.848 265 D CB 1.141 41.900 40.800 -0.068 0.000 0.949 265 D HN 0.123 nan 8.370 nan 0.000 0.509 266 L N 0.406 121.595 121.223 -0.056 0.000 2.362 266 L HA 0.301 4.641 4.340 0.000 0.000 0.275 266 L C 0.043 176.905 176.870 -0.014 0.000 0.998 266 L CA -0.616 54.194 54.840 -0.050 0.000 0.820 266 L CB 2.425 44.441 42.059 -0.071 0.000 1.270 266 L HN -0.285 nan 8.230 nan 0.000 0.415 267 S N 1.537 117.231 115.700 -0.009 0.000 2.422 267 S HA 0.372 4.842 4.470 0.000 0.000 0.283 267 S C 0.989 175.599 174.600 0.016 0.000 1.163 267 S CA 0.468 58.674 58.200 0.010 0.000 1.054 267 S CB 0.296 63.499 63.200 0.006 0.000 0.967 267 S HN 0.984 nan 8.310 nan 0.000 0.499 268 G N 3.453 112.276 108.800 0.038 0.000 2.258 268 G HA2 -0.177 3.783 3.960 0.000 0.000 0.274 268 G HA3 -0.177 3.783 3.960 0.000 0.000 0.274 268 G C 1.119 176.039 174.900 0.035 0.000 1.021 268 G CA 0.502 45.628 45.100 0.044 0.000 0.798 268 G HN 2.006 nan 8.290 nan 0.000 0.507 269 G N -3.002 105.810 108.800 0.021 0.000 2.184 269 G HA2 -0.094 3.866 3.960 0.000 0.000 0.264 269 G HA3 -0.094 3.866 3.960 0.000 0.000 0.264 269 G C 0.492 175.373 174.900 -0.032 0.000 0.975 269 G CA 0.608 45.704 45.100 -0.006 0.000 0.642 269 G HN 1.696 nan 8.290 nan 0.000 0.536 270 V N 2.558 122.457 119.914 -0.026 0.000 2.405 270 V HA 0.353 4.473 4.120 0.000 0.000 0.264 270 V C 1.395 177.448 176.094 -0.069 0.000 1.048 270 V CA -0.461 61.821 62.300 -0.031 0.000 0.966 270 V CB 1.124 32.950 31.823 0.004 0.000 1.015 270 V HN 0.357 nan 8.190 nan 0.000 0.477 271 L N 5.924 127.081 121.223 -0.111 0.000 2.578 271 L HA 0.075 4.415 4.340 0.000 0.000 0.279 271 L C 0.873 177.603 176.870 -0.232 0.000 1.227 271 L CA 0.278 54.973 54.840 -0.242 0.000 0.900 271 L CB 0.188 42.061 42.059 -0.309 0.000 1.144 271 L HN 0.965 nan 8.230 nan 0.000 0.496 272 N N 0.290 118.764 118.700 -0.378 0.000 2.381 272 N HA 0.083 4.823 4.740 0.000 0.000 0.257 272 N C -0.913 174.426 175.510 -0.285 0.000 1.409 272 N CA -0.423 52.493 53.050 -0.224 0.000 0.836 272 N CB 0.341 38.778 38.487 -0.084 0.000 1.384 272 N HN 0.377 nan 8.380 nan 0.000 0.490 273 D N 0.636 120.696 120.400 -0.568 0.000 2.363 273 D HA 0.299 4.940 4.640 0.000 0.000 0.258 273 D C -1.564 174.516 176.300 -0.366 0.000 1.259 273 D CA 0.069 53.862 54.000 -0.346 0.000 0.921 273 D CB 0.281 40.927 40.800 -0.257 0.000 1.201 273 D HN 0.201 nan 8.370 nan 0.000 0.524 274 W N 1.864 123.171 121.300 0.012 0.000 2.600 274 W HA 0.359 5.019 4.660 0.000 0.000 0.325 274 W C 0.320 176.838 176.519 -0.001 0.000 1.034 274 W CA -1.181 56.171 57.345 0.012 0.000 1.226 274 W CB 1.903 31.384 29.460 0.035 0.000 1.379 274 W HN 0.087 nan 8.180 nan 0.000 0.466 275 S N 3.425 119.294 115.700 0.281 0.000 2.513 275 S HA 0.374 4.844 4.470 0.000 0.000 0.276 275 S C 0.122 174.787 174.600 0.107 0.000 1.254 275 S CA -0.805 57.483 58.200 0.147 0.000 1.053 275 S CB 0.314 63.577 63.200 0.105 0.000 0.958 275 S HN 0.530 nan 8.310 nan 0.000 0.491 276 R N 5.388 125.925 120.500 0.061 0.000 2.522 276 R HA 0.307 4.648 4.340 0.000 0.000 0.290 276 R C 0.988 177.298 176.300 0.017 0.000 1.216 276 R CA -0.394 55.712 56.100 0.010 0.000 1.250 276 R CB -0.526 29.773 30.300 -0.002 0.000 1.143 276 R HN 0.754 nan 8.270 nan 0.000 0.553 277 I N -0.015 120.570 120.570 0.026 0.000 2.146 277 I HA -0.040 4.131 4.170 0.000 0.000 0.231 277 I C 0.894 177.027 176.117 0.026 0.000 1.063 277 I CA 0.411 61.734 61.300 0.038 0.000 1.340 277 I CB -0.512 37.529 38.000 0.067 0.000 1.100 277 I HN 0.330 nan 8.210 nan 0.000 0.403 278 T N 0.467 115.038 114.554 0.029 0.000 2.743 278 T HA 0.594 4.944 4.350 0.000 0.000 0.293 278 T C -0.526 174.159 174.700 -0.024 0.000 0.945 278 T CA -0.471 61.638 62.100 0.015 0.000 1.030 278 T CB 1.233 70.116 68.868 0.026 0.000 0.912 278 T HN 0.450 nan 8.240 nan 0.000 0.483 279 M N 4.398 123.990 119.600 -0.012 0.000 2.265 279 M HA 0.294 4.774 4.480 0.000 0.000 0.251 279 M C -1.369 174.969 176.300 0.063 0.000 1.005 279 M CA -0.586 54.702 55.300 -0.021 0.000 0.998 279 M CB 1.528 34.101 32.600 -0.046 0.000 2.070 279 M HN 0.623 nan 8.290 nan 0.000 0.476 280 N N 6.148 124.933 118.700 0.143 0.000 2.416 280 N HA 0.224 4.964 4.740 0.000 0.000 0.265 280 N C -2.144 173.465 175.510 0.164 0.000 1.195 280 N CA -1.147 51.998 53.050 0.159 0.000 0.943 280 N CB 1.190 39.796 38.487 0.200 0.000 1.115 280 N HN 0.416 nan 8.380 nan 0.000 0.481 281 P HA 0.035 nan 4.420 nan 0.000 0.241 281 P C 0.541 177.857 177.300 0.027 0.000 1.191 281 P CA 0.815 63.949 63.100 0.057 0.000 0.771 281 P CB 0.363 32.081 31.700 0.030 0.000 0.929 282 K N -0.723 119.690 120.400 0.022 0.000 2.211 282 K HA 0.009 4.330 4.320 0.000 0.000 0.203 282 K C 1.342 177.912 176.600 -0.050 0.000 1.050 282 K CA 0.988 57.270 56.287 -0.009 0.000 0.945 282 K CB -0.075 32.422 32.500 -0.005 0.000 0.732 282 K HN 0.084 nan 8.250 nan 0.000 0.451 283 V N -0.639 119.223 119.914 -0.086 0.000 3.371 283 V HA 0.160 4.281 4.120 0.000 0.000 0.246 283 V C -0.239 175.602 176.094 -0.420 0.000 1.303 283 V CA 0.153 62.283 62.300 -0.285 0.000 1.156 283 V CB 0.336 31.904 31.823 -0.426 0.000 0.929 283 V HN -0.014 nan 8.190 nan 0.000 0.459 284 F N 0.945 120.902 119.950 0.012 0.000 2.507 284 F HA 0.645 5.172 4.527 0.000 0.000 0.325 284 F C -0.077 175.693 175.800 -0.050 0.000 1.116 284 F CA -0.848 57.137 58.000 -0.026 0.000 0.930 284 F CB 1.739 40.706 39.000 -0.054 0.000 1.146 284 F HN -0.225 nan 8.300 nan 0.000 0.447 285 K N 3.988 124.461 120.400 0.122 0.000 2.502 285 K HA 0.518 4.838 4.320 0.000 0.000 0.254 285 K C -1.714 174.872 176.600 -0.022 0.000 0.947 285 K CA -0.890 55.394 56.287 -0.006 0.000 0.834 285 K CB 1.500 33.949 32.500 -0.085 0.000 1.112 285 K HN 0.638 nan 8.250 nan 0.000 0.427 286 L N 5.355 126.548 121.223 -0.050 0.000 2.319 286 L HA 0.230 4.570 4.340 0.000 0.000 0.280 286 L C -0.789 176.044 176.870 -0.061 0.000 1.099 286 L CA 0.219 55.061 54.840 0.004 0.000 0.828 286 L CB 0.402 42.469 42.059 0.013 0.000 1.150 286 L HN 0.622 nan 8.230 nan 0.000 0.442 287 H N 7.005 126.120 119.070 0.074 0.000 2.787 287 H HA 0.203 4.760 4.556 0.000 0.000 0.275 287 H C -1.833 173.548 175.328 0.090 0.000 1.183 287 H CA -1.556 54.534 56.048 0.070 0.000 1.290 287 H CB 0.737 30.535 29.762 0.061 0.000 1.438 287 H HN 0.573 nan 8.280 nan 0.000 0.487 288 P HA -0.165 nan 4.420 nan 0.000 0.215 288 P C 1.837 179.203 177.300 0.110 0.000 1.153 288 P CA 1.033 64.212 63.100 0.131 0.000 0.853 288 P CB 0.348 32.098 31.700 0.082 0.000 0.788 289 R N -0.021 120.537 120.500 0.096 0.000 2.094 289 R HA -0.133 4.207 4.340 0.000 0.000 0.239 289 R C 2.364 178.701 176.300 0.063 0.000 1.137 289 R CA 2.417 58.556 56.100 0.066 0.000 0.943 289 R CB -0.903 29.434 30.300 0.062 0.000 0.850 289 R HN 0.335 nan 8.270 nan 0.000 0.433 290 S N -1.663 114.091 115.700 0.091 0.000 2.503 290 S HA 0.090 4.560 4.470 0.000 0.000 0.217 290 S C 1.356 176.023 174.600 0.113 0.000 0.999 290 S CA 0.550 58.795 58.200 0.075 0.000 0.914 290 S CB 0.808 64.040 63.200 0.053 0.000 0.782 290 S HN 0.541 nan 8.310 nan 0.000 0.520 291 G N 1.141 110.051 108.800 0.183 0.000 2.168 291 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 291 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 291 G C -0.304 174.809 174.900 0.354 0.000 0.997 291 G CA 0.314 45.607 45.100 0.321 0.000 0.708 291 G HN 0.638 nan 8.290 nan 0.000 0.520 292 E N -0.624 119.727 120.200 0.252 0.000 2.259 292 E HA 0.479 4.829 4.350 0.000 0.000 0.281 292 E C -0.182 176.577 176.600 0.265 0.000 1.027 292 E CA -0.799 55.730 56.400 0.214 0.000 0.838 292 E CB 1.521 31.260 29.700 0.065 0.000 1.066 292 E HN 0.195 nan 8.360 nan 0.000 0.401 293 L N 3.586 124.947 121.223 0.231 0.000 2.277 293 L HA 0.221 4.562 4.340 0.000 0.000 0.284 293 L C -0.371 176.572 176.870 0.122 0.000 1.028 293 L CA -0.036 54.868 54.840 0.108 0.000 0.835 293 L CB 0.907 42.861 42.059 -0.175 0.000 1.215 293 L HN 0.472 nan 8.230 nan 0.000 0.425 294 E N 3.797 124.105 120.200 0.180 0.000 2.249 294 E HA 0.474 4.824 4.350 0.000 0.000 0.280 294 E C -0.930 175.710 176.600 0.067 0.000 1.016 294 E CA -0.815 55.662 56.400 0.128 0.000 0.830 294 E CB 1.584 31.430 29.700 0.244 0.000 1.081 294 E HN 0.553 nan 8.360 nan 0.000 0.395 295 V N 3.053 122.929 119.914 -0.062 0.000 2.539 295 V HA 0.288 4.408 4.120 0.000 0.000 0.292 295 V C 0.520 176.543 176.094 -0.118 0.000 1.045 295 V CA -0.389 61.790 62.300 -0.202 0.000 0.945 295 V CB 1.220 32.757 31.823 -0.478 0.000 0.993 295 V HN 0.817 nan 8.190 nan 0.000 0.464 296 L N 3.579 124.727 121.223 -0.125 0.000 2.640 296 L HA 0.404 4.744 4.340 0.000 0.000 0.230 296 L C -0.166 176.677 176.870 -0.045 0.000 1.123 296 L CA 0.267 55.070 54.840 -0.063 0.000 0.900 296 L CB 0.805 42.830 42.059 -0.057 0.000 1.146 296 L HN 0.608 nan 8.230 nan 0.000 0.484 297 V N -1.398 118.496 119.914 -0.034 0.000 2.932 297 V HA 0.260 4.380 4.120 0.000 0.000 0.307 297 V C -0.795 175.350 176.094 0.086 0.000 1.147 297 V CA -1.183 61.121 62.300 0.007 0.000 0.951 297 V CB 2.389 34.201 31.823 -0.019 0.000 1.031 297 V HN -0.078 nan 8.190 nan 0.000 0.426 298 D N 2.060 122.498 120.400 0.063 0.000 2.474 298 D HA 0.463 5.103 4.640 0.000 0.000 0.232 298 D C 0.555 176.939 176.300 0.140 0.000 1.177 298 D CA 1.914 55.972 54.000 0.096 0.000 0.876 298 D CB 0.852 41.677 40.800 0.041 0.000 1.208 298 D HN 1.107 nan 8.370 nan 0.000 0.464 299 G N -0.476 108.437 108.800 0.190 0.000 2.324 299 G HA2 0.297 4.257 3.960 0.000 0.000 0.293 299 G HA3 0.297 4.257 3.960 0.000 0.000 0.293 299 G C -1.272 173.659 174.900 0.051 0.000 1.297 299 G CA -0.811 44.294 45.100 0.009 0.000 0.853 299 G HN 0.367 nan 8.290 nan 0.000 0.535 300 T N 0.958 115.447 114.554 -0.109 0.000 2.743 300 T HA 0.604 4.954 4.350 0.000 0.000 0.293 300 T C -1.227 173.395 174.700 -0.129 0.000 0.945 300 T CA 0.349 62.441 62.100 -0.014 0.000 1.030 300 T CB 0.486 69.352 68.868 -0.005 0.000 0.912 300 T HN 0.353 nan 8.240 nan 0.000 0.483 301 Y N 1.792 122.169 120.300 0.128 0.000 2.391 301 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 301 Y C -0.467 175.607 175.900 0.289 0.000 0.965 301 Y CA -1.484 56.733 58.100 0.195 0.000 1.067 301 Y CB 1.399 39.952 38.460 0.155 0.000 1.199 301 Y HN 0.628 nan 8.280 nan 0.000 0.450 302 F N 5.133 125.267 119.950 0.306 0.000 2.410 302 F HA 0.668 5.195 4.527 0.000 0.000 0.349 302 F C -0.904 175.101 175.800 0.342 0.000 1.117 302 F CA -1.260 56.922 58.000 0.303 0.000 1.104 302 F CB 0.274 39.424 39.000 0.251 0.000 1.122 302 F HN 0.310 nan 8.300 nan 0.000 0.483 303 I N 7.644 128.107 120.570 -0.179 0.000 2.474 303 I HA 0.365 4.535 4.170 0.000 0.000 0.294 303 I C -1.256 174.669 176.117 -0.320 0.000 1.005 303 I CA -1.032 60.191 61.300 -0.128 0.000 1.113 303 I CB 1.759 39.836 38.000 0.128 0.000 1.289 303 I HN 0.617 nan 8.210 nan 0.000 0.436 304 Y N 3.416 123.574 120.300 -0.237 0.000 2.588 304 Y HA 0.840 5.390 4.550 0.000 0.000 0.343 304 Y C -0.807 175.081 175.900 -0.020 0.000 1.065 304 Y CA -1.115 56.837 58.100 -0.245 0.000 1.038 304 Y CB 1.591 39.935 38.460 -0.193 0.000 1.297 304 Y HN 0.544 nan 8.280 nan 0.000 0.467 305 S N 1.633 117.337 115.700 0.007 0.000 2.570 305 S HA 0.640 5.111 4.470 0.000 0.000 0.270 305 S C -1.716 172.816 174.600 -0.114 0.000 1.149 305 S CA -0.893 57.308 58.200 0.002 0.000 0.837 305 S CB 2.339 65.469 63.200 -0.117 0.000 1.124 305 S HN 1.011 nan 8.310 nan 0.000 0.465 306 Q N 0.994 120.619 119.800 -0.292 0.000 2.289 306 Q HA 0.666 5.007 4.340 0.000 0.000 0.270 306 Q C -2.158 173.625 176.000 -0.360 0.000 1.038 306 Q CA -0.732 54.859 55.803 -0.354 0.000 0.812 306 Q CB 2.210 30.514 28.738 -0.723 0.000 1.300 306 Q HN 0.743 nan 8.270 nan 0.000 0.427 307 V N 2.855 122.643 119.914 -0.210 0.000 2.531 307 V HA 0.361 4.481 4.120 0.000 0.000 0.301 307 V C -0.715 175.348 176.094 -0.052 0.000 1.034 307 V CA -0.771 61.413 62.300 -0.194 0.000 0.865 307 V CB 1.772 33.377 31.823 -0.363 0.000 0.995 307 V HN 0.788 nan 8.190 nan 0.000 0.424 308 E N 3.290 123.483 120.200 -0.011 0.000 2.089 308 E HA 0.478 4.829 4.350 0.000 0.000 0.284 308 E C -1.152 175.485 176.600 0.062 0.000 1.023 308 E CA -0.354 56.089 56.400 0.071 0.000 0.819 308 E CB 1.477 31.268 29.700 0.151 0.000 1.076 308 E HN 0.539 nan 8.360 nan 0.000 0.396 309 V N 6.381 126.309 119.914 0.023 0.000 2.439 309 V HA 0.076 4.196 4.120 0.000 0.000 0.282 309 V C 0.074 176.127 176.094 -0.068 0.000 1.039 309 V CA -0.228 62.034 62.300 -0.064 0.000 0.913 309 V CB 0.708 32.468 31.823 -0.106 0.000 0.983 309 V HN 0.760 nan 8.190 nan 0.000 0.460 310 Y N 3.238 123.395 120.300 -0.239 0.000 2.423 310 Y HA 0.532 5.082 4.550 0.000 0.000 0.257 310 Y C -0.194 175.540 175.900 -0.278 0.000 1.087 310 Y CA -0.779 57.007 58.100 -0.524 0.000 1.258 310 Y CB 0.307 38.162 38.460 -1.008 0.000 1.237 310 Y HN 0.430 nan 8.280 nan 0.000 0.517 311 Y N 1.193 121.119 120.300 -0.623 0.000 2.482 311 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 311 Y C -1.709 173.965 175.900 -0.376 0.000 1.091 311 Y CA -2.064 55.781 58.100 -0.426 0.000 1.027 311 Y CB 1.682 39.891 38.460 -0.418 0.000 1.306 311 Y HN -0.038 nan 8.280 nan 0.000 0.446 312 I N 4.926 125.072 120.570 -0.707 0.000 2.436 312 I HA 0.289 4.459 4.170 0.000 0.000 0.289 312 I C -0.774 174.964 176.117 -0.631 0.000 1.010 312 I CA -0.961 60.049 61.300 -0.483 0.000 1.098 312 I CB 1.596 39.405 38.000 -0.319 0.000 1.266 312 I HN 0.539 nan 8.210 nan 0.000 0.434 313 N N 7.223 125.639 118.700 -0.473 0.000 2.408 313 N HA 0.208 4.949 4.740 0.000 0.000 0.257 313 N C -0.122 174.848 175.510 -0.900 0.000 1.064 313 N CA -0.194 52.367 53.050 -0.816 0.000 0.952 313 N CB 0.234 38.005 38.487 -1.192 0.000 1.093 313 N HN 0.494 nan 8.380 nan 0.000 0.490 314 F N 1.013 120.942 119.950 -0.035 0.000 2.970 314 F HA -0.267 4.260 4.527 0.000 0.000 0.251 314 F C 0.021 175.817 175.800 -0.007 0.000 0.993 314 F CA 0.490 58.480 58.000 -0.016 0.000 0.869 314 F CB -2.666 36.340 39.000 0.009 0.000 0.762 314 F HN 0.353 nan 8.300 nan 0.000 0.817 315 T N -1.742 112.919 114.554 0.179 0.000 3.010 315 T HA 0.106 4.456 4.350 0.000 0.000 0.253 315 T C 0.615 175.392 174.700 0.130 0.000 0.939 315 T CA 0.370 62.573 62.100 0.171 0.000 0.910 315 T CB 0.175 69.162 68.868 0.197 0.000 1.226 315 T HN 0.706 nan 8.240 nan 0.000 0.508 316 D N 0.942 121.384 120.400 0.071 0.000 2.811 316 D HA -0.245 4.395 4.640 0.000 0.000 0.231 316 D C -0.235 176.162 176.300 0.161 0.000 1.157 316 D CA 0.702 54.739 54.000 0.062 0.000 0.716 316 D CB -2.400 38.428 40.800 0.046 0.000 1.077 316 D HN 0.542 nan 8.370 nan 0.000 0.428 317 F N -0.435 119.490 119.950 -0.043 0.000 3.240 317 F HA 0.572 5.099 4.527 0.000 0.000 0.370 317 F C -1.385 174.393 175.800 -0.037 0.000 1.271 317 F CA -0.183 57.797 58.000 -0.033 0.000 1.224 317 F CB 0.707 39.697 39.000 -0.016 0.000 1.624 317 F HN 0.318 nan 8.300 nan 0.000 0.658 318 A N 3.966 126.521 122.820 -0.442 0.000 2.305 318 A HA 0.832 5.152 4.320 0.000 0.000 0.322 318 A C -0.641 176.526 177.584 -0.694 0.000 1.187 318 A CA -0.310 51.474 52.037 -0.423 0.000 0.825 318 A CB 1.500 20.363 19.000 -0.228 0.000 1.164 318 A HN 0.777 nan 8.150 nan 0.000 0.498 319 S N 0.450 115.835 115.700 -0.525 0.000 2.588 319 S HA 0.821 5.291 4.470 0.000 0.000 0.275 319 S C -1.515 173.029 174.600 -0.094 0.000 1.130 319 S CA -0.462 57.480 58.200 -0.431 0.000 0.855 319 S CB 1.227 64.104 63.200 -0.539 0.000 1.116 319 S HN 1.436 nan 8.310 nan 0.000 0.472 320 Y N 0.023 120.222 120.300 -0.168 0.000 2.581 320 Y HA 0.763 5.314 4.550 0.000 0.000 0.337 320 Y C -1.143 174.694 175.900 -0.104 0.000 1.108 320 Y CA -0.952 57.076 58.100 -0.121 0.000 1.033 320 Y CB 0.742 39.121 38.460 -0.135 0.000 1.318 320 Y HN 0.546 nan 8.280 nan 0.000 0.459 321 E N 1.743 121.998 120.200 0.091 0.000 2.191 321 E HA 0.570 4.920 4.350 0.000 0.000 0.274 321 E C -1.337 175.320 176.600 0.095 0.000 0.948 321 E CA -1.341 55.071 56.400 0.021 0.000 0.802 321 E CB 2.656 32.369 29.700 0.021 0.000 1.137 321 E HN 0.546 nan 8.360 nan 0.000 0.397 322 V N 4.014 123.947 119.914 0.033 0.000 2.368 322 V HA 0.129 4.249 4.120 0.000 0.000 0.266 322 V C 0.009 176.155 176.094 0.087 0.000 1.045 322 V CA -0.463 61.856 62.300 0.031 0.000 0.899 322 V CB 0.511 32.337 31.823 0.004 0.000 1.006 322 V HN 0.435 nan 8.190 nan 0.000 0.470 323 V N 4.127 124.085 119.914 0.073 0.000 2.612 323 V HA 0.790 4.910 4.120 0.000 0.000 0.301 323 V C -0.340 175.815 176.094 0.101 0.000 1.046 323 V CA -0.657 61.698 62.300 0.091 0.000 0.946 323 V CB 1.852 33.707 31.823 0.053 0.000 1.003 323 V HN 0.388 nan 8.190 nan 0.000 0.459 324 V N 3.197 123.163 119.914 0.086 0.000 2.444 324 V HA 0.438 4.558 4.120 0.000 0.000 0.294 324 V C -0.202 175.901 176.094 0.015 0.000 1.022 324 V CA -0.350 61.973 62.300 0.038 0.000 0.850 324 V CB 0.995 32.811 31.823 -0.012 0.000 0.992 324 V HN 1.050 nan 8.190 nan 0.000 0.426 325 D N 4.087 124.490 120.400 0.005 0.000 2.706 325 D HA -0.222 4.418 4.640 0.000 0.000 0.230 325 D C 0.980 177.284 176.300 0.006 0.000 1.184 325 D CA 1.517 55.516 54.000 -0.003 0.000 0.628 325 D CB -0.632 40.160 40.800 -0.014 0.000 1.019 325 D HN 1.024 nan 8.370 nan 0.000 0.415 326 E N -2.932 117.279 120.200 0.017 0.000 3.916 326 E HA -0.294 4.056 4.350 0.000 0.000 0.331 326 E C 0.507 177.124 176.600 0.028 0.000 0.729 326 E CA 1.395 57.807 56.400 0.021 0.000 1.222 326 E CB -0.668 29.039 29.700 0.011 0.000 1.633 326 E HN 0.504 nan 8.360 nan 0.000 0.437 327 K N 1.611 122.031 120.400 0.033 0.000 2.234 327 K HA 0.319 4.639 4.320 0.000 0.000 0.277 327 K C -2.749 173.895 176.600 0.073 0.000 1.038 327 K CA -2.260 54.052 56.287 0.043 0.000 0.888 327 K CB 1.036 33.556 32.500 0.032 0.000 1.091 327 K HN -0.279 nan 8.250 nan 0.000 0.467 328 P HA -0.047 nan 4.420 nan 0.000 0.264 328 P C -0.876 176.527 177.300 0.171 0.000 1.193 328 P CA 0.003 63.160 63.100 0.094 0.000 0.763 328 P CB 0.295 32.030 31.700 0.058 0.000 0.810 329 F N 4.775 124.726 119.950 0.003 0.000 2.532 329 F HA 0.334 4.862 4.527 0.001 0.000 0.278 329 F C -0.313 175.486 175.800 -0.002 0.000 0.975 329 F CA 0.696 58.700 58.000 0.007 0.000 1.292 329 F CB -0.090 38.919 39.000 0.014 0.000 1.112 329 F HN 0.038 nan 8.300 nan 0.000 0.703 330 L N 1.456 122.500 121.223 -0.299 0.000 2.341 330 L HA 0.549 4.889 4.340 0.000 0.000 0.267 330 L C -0.864 175.870 176.870 -0.227 0.000 1.009 330 L CA -0.720 53.885 54.840 -0.392 0.000 0.819 330 L CB 1.978 43.725 42.059 -0.519 0.000 1.323 330 L HN 0.067 nan 8.230 nan 0.000 0.425 331 Q N 1.063 120.720 119.800 -0.239 0.000 2.331 331 Q HA 0.466 4.806 4.340 0.000 0.000 0.272 331 Q C -1.907 173.885 176.000 -0.347 0.000 1.062 331 Q CA -0.512 55.134 55.803 -0.262 0.000 0.806 331 Q CB 2.844 31.497 28.738 -0.141 0.000 1.312 331 Q HN 0.757 nan 8.270 nan 0.000 0.431 332 C N 3.160 122.116 119.300 -0.574 0.000 2.345 332 C HA 0.868 5.328 4.460 0.000 0.000 0.323 332 C C -0.444 174.267 174.990 -0.466 0.000 1.276 332 C CA 0.031 58.705 59.018 -0.573 0.000 1.543 332 C CB 0.526 27.677 27.740 -0.982 0.000 2.211 332 C HN 0.836 nan 8.230 nan 0.000 0.493 333 T N 3.537 117.916 114.554 -0.291 0.000 2.876 333 T HA 0.692 5.042 4.350 0.000 0.000 0.289 333 T C -0.888 173.686 174.700 -0.210 0.000 1.014 333 T CA -0.671 61.245 62.100 -0.307 0.000 0.986 333 T CB 1.487 70.258 68.868 -0.162 0.000 1.021 333 T HN 0.955 nan 8.240 nan 0.000 0.458 334 R N 1.385 121.730 120.500 -0.257 0.000 2.673 334 R HA 0.604 4.944 4.340 0.000 0.000 0.281 334 R C -1.307 174.925 176.300 -0.113 0.000 0.991 334 R CA -0.575 55.447 56.100 -0.131 0.000 0.896 334 R CB 2.111 32.353 30.300 -0.096 0.000 1.201 334 R HN 0.745 nan 8.270 nan 0.000 0.457 335 S N 4.421 120.109 115.700 -0.021 0.000 2.422 335 S HA 0.505 4.975 4.470 0.000 0.000 0.308 335 S C -0.414 174.180 174.600 -0.010 0.000 1.097 335 S CA -0.495 57.718 58.200 0.022 0.000 1.099 335 S CB 0.553 63.792 63.200 0.065 0.000 0.976 335 S HN 0.396 nan 8.310 nan 0.000 0.471 336 I N 2.095 122.646 120.570 -0.033 0.000 2.498 336 I HA 0.306 4.476 4.170 0.000 0.000 0.290 336 I C 0.280 176.349 176.117 -0.080 0.000 1.032 336 I CA -0.617 60.645 61.300 -0.062 0.000 1.073 336 I CB 1.852 39.792 38.000 -0.100 0.000 1.251 336 I HN 0.521 nan 8.210 nan 0.000 0.426 337 E N 3.326 123.484 120.200 -0.071 0.000 2.413 337 E HA 0.064 4.415 4.350 0.000 0.000 0.263 337 E C -0.248 176.252 176.600 -0.167 0.000 1.015 337 E CA 0.133 56.486 56.400 -0.080 0.000 0.916 337 E CB 1.061 30.733 29.700 -0.046 0.000 0.947 337 E HN 0.594 nan 8.360 nan 0.000 0.440 338 T N 1.461 115.909 114.554 -0.176 0.000 2.814 338 T HA 0.470 4.820 4.350 0.000 0.000 0.284 338 T C 0.870 175.458 174.700 -0.187 0.000 0.998 338 T CA 0.611 62.523 62.100 -0.312 0.000 0.935 338 T CB 0.646 69.369 68.868 -0.241 0.000 1.167 338 T HN 0.738 nan 8.240 nan 0.000 0.545 339 G N 0.804 109.518 108.800 -0.143 0.000 2.179 339 G HA2 -0.187 3.774 3.960 0.000 0.000 0.260 339 G HA3 -0.187 3.774 3.960 0.000 0.000 0.260 339 G C 0.024 175.009 174.900 0.142 0.000 0.977 339 G CA 0.839 45.984 45.100 0.075 0.000 0.641 339 G HN 0.872 nan 8.290 nan 0.000 0.533 340 K N -0.064 120.407 120.400 0.117 0.000 2.587 340 K HA 0.529 4.849 4.320 0.000 0.000 0.276 340 K C 0.163 176.892 176.600 0.214 0.000 0.956 340 K CA -0.079 56.324 56.287 0.194 0.000 0.857 340 K CB 0.719 33.271 32.500 0.086 0.000 1.431 340 K HN 0.460 nan 8.250 nan 0.000 0.420 341 T N 0.431 115.147 114.554 0.272 0.000 2.784 341 T HA 0.197 4.547 4.350 0.000 0.000 0.291 341 T C -0.262 174.503 174.700 0.108 0.000 0.942 341 T CA -0.094 62.141 62.100 0.226 0.000 1.161 341 T CB -0.326 68.669 68.868 0.211 0.000 0.885 341 T HN 0.554 nan 8.240 nan 0.000 0.534 342 N N 3.175 121.877 118.700 0.003 0.000 2.664 342 N HA 0.194 4.935 4.740 0.000 0.000 0.257 342 N C -1.343 174.171 175.510 0.007 0.000 1.108 342 N CA -0.591 52.471 53.050 0.021 0.000 0.822 342 N CB 0.848 39.315 38.487 -0.033 0.000 1.199 342 N HN 0.603 nan 8.380 nan 0.000 0.529 343 Y N 1.536 121.894 120.300 0.097 0.000 2.537 343 Y HA 0.124 4.674 4.550 0.000 0.000 0.339 343 Y C 0.426 176.364 175.900 0.063 0.000 1.066 343 Y CA 0.076 58.237 58.100 0.101 0.000 1.357 343 Y CB 0.283 38.795 38.460 0.087 0.000 1.175 343 Y HN 0.327 nan 8.280 nan 0.000 0.525 344 N N 1.876 120.678 118.700 0.170 0.000 2.454 344 N HA 0.138 4.878 4.740 0.000 0.000 0.291 344 N C -1.059 174.514 175.510 0.105 0.000 1.079 344 N CA -0.564 52.553 53.050 0.112 0.000 0.893 344 N CB 1.879 40.398 38.487 0.053 0.000 1.512 344 N HN 0.537 nan 8.380 nan 0.000 0.497 345 T N -1.055 113.565 114.554 0.110 0.000 2.884 345 T HA 0.366 4.716 4.350 0.000 0.000 0.298 345 T C 0.229 174.993 174.700 0.106 0.000 0.998 345 T CA -0.332 61.828 62.100 0.100 0.000 1.124 345 T CB 0.153 69.085 68.868 0.108 0.000 0.931 345 T HN 0.411 nan 8.240 nan 0.000 0.531 346 C N 4.417 123.789 119.300 0.120 0.000 2.362 346 C HA 0.455 4.915 4.460 0.000 0.000 0.309 346 C C -0.579 174.557 174.990 0.244 0.000 1.110 346 C CA -1.146 57.969 59.018 0.163 0.000 1.485 346 C CB -1.659 26.192 27.740 0.185 0.000 1.949 346 C HN 0.951 nan 8.230 nan 0.000 0.419 347 Y N 2.092 122.446 120.300 0.090 0.000 2.360 347 Y HA 0.689 5.239 4.550 0.000 0.000 0.337 347 Y C 0.394 176.344 175.900 0.083 0.000 1.039 347 Y CA 0.407 58.577 58.100 0.117 0.000 1.109 347 Y CB 1.339 39.872 38.460 0.123 0.000 1.201 347 Y HN 0.611 nan 8.280 nan 0.000 0.458 348 T N 3.655 118.013 114.554 -0.327 0.000 2.841 348 T HA 0.906 5.257 4.350 0.000 0.000 0.296 348 T C -1.793 172.630 174.700 -0.462 0.000 1.166 348 T CA -0.039 61.903 62.100 -0.262 0.000 1.007 348 T CB 1.176 69.912 68.868 -0.221 0.000 1.253 348 T HN 1.123 nan 8.240 nan 0.000 0.511 349 A N 0.036 122.724 122.820 -0.220 0.000 2.567 349 A HA 0.856 5.176 4.320 0.000 0.000 0.291 349 A C -0.355 177.157 177.584 -0.119 0.000 1.048 349 A CA -0.048 51.853 52.037 -0.225 0.000 0.661 349 A CB 0.852 19.783 19.000 -0.114 0.000 1.288 349 A HN 1.774 nan 8.150 nan 0.000 0.424 350 G N -1.401 107.304 108.800 -0.157 0.000 2.356 350 G HA2 0.641 4.601 3.960 0.000 0.000 0.294 350 G HA3 0.641 4.601 3.960 0.000 0.000 0.294 350 G C -1.891 173.257 174.900 0.413 0.000 1.423 350 G CA 0.206 45.404 45.100 0.164 0.000 0.806 350 G HN 1.886 nan 8.290 nan 0.000 0.527 351 V N -0.334 119.922 119.914 0.569 0.000 2.581 351 V HA 0.805 4.925 4.120 0.000 0.000 0.303 351 V C 0.221 176.549 176.094 0.390 0.000 1.041 351 V CA 0.203 62.810 62.300 0.512 0.000 0.907 351 V CB 1.004 33.080 31.823 0.422 0.000 0.994 351 V HN 1.783 nan 8.190 nan 0.000 0.442 352 C N 4.746 124.165 119.300 0.199 0.000 3.332 352 C HA 0.692 5.152 4.460 0.000 0.000 0.329 352 C C -1.022 173.999 174.990 0.051 0.000 1.434 352 C CA -1.268 57.729 59.018 -0.035 0.000 1.314 352 C CB 0.794 28.227 27.740 -0.512 0.000 1.664 352 C HN 0.831 nan 8.230 nan 0.000 0.457 353 L N 1.621 122.845 121.223 0.001 0.000 2.295 353 L HA 0.735 5.075 4.340 0.000 0.000 0.285 353 L C -0.417 176.469 176.870 0.027 0.000 1.035 353 L CA -0.408 54.467 54.840 0.059 0.000 0.806 353 L CB 1.005 43.083 42.059 0.033 0.000 1.214 353 L HN 0.589 nan 8.230 nan 0.000 0.426 354 L N 2.838 124.126 121.223 0.108 0.000 2.341 354 L HA 0.596 4.936 4.340 0.000 0.000 0.267 354 L C -0.267 176.627 176.870 0.039 0.000 1.009 354 L CA -1.100 53.742 54.840 0.004 0.000 0.819 354 L CB 2.149 44.106 42.059 -0.171 0.000 1.323 354 L HN 0.497 nan 8.230 nan 0.000 0.425 355 K N 1.066 121.459 120.400 -0.011 0.000 2.095 355 K HA 0.576 4.897 4.320 0.000 0.000 0.252 355 K C -0.251 176.336 176.600 -0.022 0.000 0.977 355 K CA -0.624 55.663 56.287 -0.001 0.000 0.900 355 K CB 1.734 34.229 32.500 -0.009 0.000 1.060 355 K HN 0.687 nan 8.250 nan 0.000 0.449 356 A N 1.577 124.392 122.820 -0.008 0.000 2.565 356 A HA 0.000 4.321 4.320 0.000 0.000 0.237 356 A C 0.386 177.955 177.584 -0.025 0.000 1.053 356 A CA 0.644 52.670 52.037 -0.019 0.000 0.755 356 A CB -0.337 18.659 19.000 -0.008 0.000 0.980 356 A HN 0.835 nan 8.150 nan 0.000 0.506 357 R N -0.540 119.943 120.500 -0.028 0.000 3.728 357 R HA -0.141 4.200 4.340 0.000 0.000 0.478 357 R C -0.010 176.274 176.300 -0.027 0.000 0.932 357 R CA 1.401 57.493 56.100 -0.013 0.000 1.317 357 R CB -1.659 28.638 30.300 -0.005 0.000 1.987 357 R HN 0.922 nan 8.270 nan 0.000 0.509 358 Q N 1.588 121.357 119.800 -0.051 0.000 2.373 358 Q HA 0.257 4.597 4.340 0.000 0.000 0.255 358 Q C -0.367 175.601 176.000 -0.054 0.000 0.980 358 Q CA 0.541 56.308 55.803 -0.059 0.000 0.882 358 Q CB 0.801 29.487 28.738 -0.085 0.000 1.249 358 Q HN 0.064 nan 8.270 nan 0.000 0.438 359 K N 2.252 122.633 120.400 -0.031 0.000 2.426 359 K HA 0.501 4.821 4.320 0.000 0.000 0.254 359 K C -0.885 175.738 176.600 0.039 0.000 0.936 359 K CA -0.388 55.901 56.287 0.004 0.000 0.801 359 K CB 1.453 33.943 32.500 -0.016 0.000 1.139 359 K HN 0.441 nan 8.250 nan 0.000 0.424 360 I N 2.021 122.650 120.570 0.098 0.000 2.460 360 I HA 0.630 4.800 4.170 0.000 0.000 0.298 360 I C -0.245 176.040 176.117 0.279 0.000 0.989 360 I CA -0.664 60.748 61.300 0.186 0.000 1.173 360 I CB 1.889 40.038 38.000 0.248 0.000 1.338 360 I HN 0.633 nan 8.210 nan 0.000 0.456 361 A N 4.674 127.582 122.820 0.148 0.000 2.587 361 A HA 0.805 5.126 4.320 0.000 0.000 0.293 361 A C -1.315 176.118 177.584 -0.252 0.000 1.087 361 A CA -0.563 51.476 52.037 0.003 0.000 0.692 361 A CB 1.832 20.863 19.000 0.051 0.000 1.291 361 A HN 0.371 nan 8.150 nan 0.000 0.407 362 V N 1.875 121.539 119.914 -0.416 0.000 2.328 362 V HA 0.420 4.541 4.120 0.000 0.000 0.278 362 V C 0.093 176.092 176.094 -0.159 0.000 1.021 362 V CA -0.379 61.701 62.300 -0.366 0.000 0.838 362 V CB 0.988 32.463 31.823 -0.579 0.000 0.999 362 V HN 0.784 nan 8.190 nan 0.000 0.447 363 K N 5.901 126.272 120.400 -0.049 0.000 2.339 363 K HA 0.516 4.836 4.320 0.000 0.000 0.264 363 K C -0.343 176.279 176.600 0.036 0.000 0.986 363 K CA -0.787 55.495 56.287 -0.008 0.000 0.866 363 K CB 0.923 33.433 32.500 0.017 0.000 1.103 363 K HN 0.474 nan 8.250 nan 0.000 0.441 364 M N 3.708 123.309 119.600 0.001 0.000 2.243 364 M HA 0.044 4.524 4.480 0.000 0.000 0.341 364 M C 0.298 176.626 176.300 0.047 0.000 1.130 364 M CA -0.461 54.852 55.300 0.021 0.000 1.162 364 M CB 0.520 33.091 32.600 -0.049 0.000 1.497 364 M HN 0.434 nan 8.290 nan 0.000 0.456 365 V N 1.460 121.411 119.914 0.062 0.000 2.508 365 V HA 0.146 4.266 4.120 0.000 0.000 0.281 365 V C 0.551 176.712 176.094 0.112 0.000 1.041 365 V CA -0.706 61.657 62.300 0.103 0.000 1.016 365 V CB 0.304 32.214 31.823 0.146 0.000 0.984 365 V HN 0.832 nan 8.190 nan 0.000 0.478 366 H N 5.107 124.204 119.070 0.046 0.000 3.184 366 H HA 0.534 5.090 4.556 0.000 0.000 0.274 366 H C -0.061 175.302 175.328 0.060 0.000 0.962 366 H CA 1.040 57.111 56.048 0.037 0.000 1.441 366 H CB 0.465 30.245 29.762 0.031 0.000 1.518 366 H HN 1.219 nan 8.280 nan 0.000 0.539 367 A N 4.262 126.961 122.820 -0.201 0.000 2.581 367 A HA 0.185 4.505 4.320 0.000 0.000 0.290 367 A C -0.607 176.879 177.584 -0.164 0.000 1.119 367 A CA -0.695 51.319 52.037 -0.038 0.000 0.670 367 A CB 1.011 20.065 19.000 0.089 0.000 1.280 367 A HN 0.594 nan 8.150 nan 0.000 0.425 368 D N 1.200 121.586 120.400 -0.023 0.000 2.671 368 D HA 0.374 5.014 4.640 0.000 0.000 0.228 368 D C -0.391 175.804 176.300 -0.175 0.000 1.102 368 D CA 0.505 54.449 54.000 -0.094 0.000 1.044 368 D CB -0.833 39.933 40.800 -0.057 0.000 1.113 368 D HN 0.378 nan 8.370 nan 0.000 0.480 369 I N 0.340 120.802 120.570 -0.181 0.000 2.525 369 I HA 0.274 4.444 4.170 0.000 0.000 0.301 369 I C 0.245 176.211 176.117 -0.252 0.000 0.992 369 I CA -0.768 60.406 61.300 -0.209 0.000 1.162 369 I CB 1.963 39.855 38.000 -0.180 0.000 1.332 369 I HN -0.109 nan 8.210 nan 0.000 0.458 370 S N 5.638 121.116 115.700 -0.371 0.000 2.478 370 S HA 0.629 5.100 4.470 0.000 0.000 0.312 370 S C -0.435 173.842 174.600 -0.538 0.000 1.094 370 S CA -0.524 57.353 58.200 -0.539 0.000 1.081 370 S CB 1.284 63.909 63.200 -0.960 0.000 1.007 370 S HN 0.311 nan 8.310 nan 0.000 0.475 371 I N 2.872 123.304 120.570 -0.230 0.000 2.460 371 I HA 0.349 4.520 4.170 0.000 0.000 0.298 371 I C -0.124 176.123 176.117 0.217 0.000 0.989 371 I CA -0.780 60.494 61.300 -0.044 0.000 1.173 371 I CB 1.471 39.413 38.000 -0.096 0.000 1.338 371 I HN 0.444 nan 8.210 nan 0.000 0.456 372 N N 6.342 125.219 118.700 0.295 0.000 2.414 372 N HA 0.247 4.987 4.740 0.000 0.000 0.256 372 N C -0.171 175.394 175.510 0.091 0.000 1.029 372 N CA -0.255 52.931 53.050 0.226 0.000 0.948 372 N CB 0.832 39.483 38.487 0.273 0.000 1.102 372 N HN 0.440 nan 8.380 nan 0.000 0.496 373 M N 1.462 121.081 119.600 0.033 0.000 2.854 373 M HA 0.083 4.563 4.480 0.000 0.000 0.251 373 M C 0.510 176.815 176.300 0.009 0.000 1.301 373 M CA -0.074 55.210 55.300 -0.026 0.000 1.059 373 M CB -1.521 31.021 32.600 -0.097 0.000 1.419 373 M HN 0.438 nan 8.290 nan 0.000 0.467 374 S N 1.608 117.337 115.700 0.047 0.000 2.549 374 S HA 0.047 4.517 4.470 0.000 0.000 0.283 374 S C 1.457 176.092 174.600 0.059 0.000 1.320 374 S CA -0.179 58.049 58.200 0.046 0.000 1.058 374 S CB 0.730 63.979 63.200 0.083 0.000 0.882 374 S HN 0.667 nan 8.310 nan 0.000 0.498 375 K N 3.620 123.991 120.400 -0.049 0.000 2.360 375 K HA -0.140 4.180 4.320 0.000 0.000 0.201 375 K C 0.764 177.392 176.600 0.046 0.000 1.046 375 K CA 1.489 57.742 56.287 -0.055 0.000 0.940 375 K CB -0.286 32.093 32.500 -0.203 0.000 0.748 375 K HN 0.710 nan 8.250 nan 0.000 0.465 376 H N 0.488 119.715 119.070 0.262 0.000 2.557 376 H HA 0.046 4.602 4.556 0.000 0.000 0.281 376 H C 2.010 177.585 175.328 0.412 0.000 0.990 376 H CA 1.628 57.865 56.048 0.315 0.000 1.278 376 H CB 0.514 30.389 29.762 0.189 0.000 1.451 376 H HN 0.513 nan 8.280 nan 0.000 0.516 377 T N -1.905 112.872 114.554 0.372 0.000 3.037 377 T HA 0.088 4.438 4.350 0.000 0.000 0.252 377 T C 0.772 175.502 174.700 0.049 0.000 1.073 377 T CA 0.185 62.424 62.100 0.233 0.000 1.091 377 T CB 0.030 69.005 68.868 0.177 0.000 0.935 377 T HN -0.035 nan 8.240 nan 0.000 0.488 378 T N 3.173 117.786 114.554 0.099 0.000 2.815 378 T HA 0.660 5.011 4.350 0.000 0.000 0.289 378 T C -1.312 173.546 174.700 0.264 0.000 1.000 378 T CA -0.704 61.409 62.100 0.022 0.000 0.958 378 T CB 0.849 69.747 68.868 0.049 0.000 0.944 378 T HN 0.450 nan 8.240 nan 0.000 0.442 379 F N 1.242 121.361 119.950 0.282 0.000 2.741 379 F HA 0.882 5.409 4.527 0.001 0.000 0.313 379 F C -2.293 173.426 175.800 -0.135 0.000 1.153 379 F CA -2.237 55.789 58.000 0.043 0.000 0.931 379 F CB 1.283 40.246 39.000 -0.062 0.000 1.335 379 F HN 0.410 nan 8.300 nan 0.000 0.460 380 F N 1.108 120.812 119.950 -0.410 0.000 2.839 380 F HA 0.762 5.290 4.527 0.001 0.000 0.344 380 F C -0.817 174.501 175.800 -0.803 0.000 1.242 380 F CA -0.959 56.622 58.000 -0.699 0.000 1.091 380 F CB 1.457 39.723 39.000 -1.224 0.000 1.374 380 F HN 1.059 nan 8.300 nan 0.000 0.553 381 G N 2.409 110.595 108.800 -1.024 0.000 2.766 381 G HA2 0.979 4.939 3.960 0.000 0.000 0.288 381 G HA3 0.979 4.939 3.960 0.000 0.000 0.288 381 G C -2.116 172.148 174.900 -1.060 0.000 1.408 381 G CA -0.453 43.911 45.100 -1.227 0.000 0.852 381 G HN 1.359 nan 8.290 nan 0.000 0.487 382 A N -0.823 121.621 122.820 -0.626 0.000 2.608 382 A HA 0.747 5.067 4.320 0.000 0.000 0.292 382 A C -1.663 175.968 177.584 0.079 0.000 1.066 382 A CA -0.520 51.398 52.037 -0.198 0.000 0.676 382 A CB 1.073 19.965 19.000 -0.181 0.000 1.277 382 A HN 0.829 nan 8.150 nan 0.000 0.413 383 I N 0.998 121.791 120.570 0.372 0.000 2.478 383 I HA 0.422 4.592 4.170 0.000 0.000 0.287 383 I C 0.288 176.599 176.117 0.325 0.000 1.042 383 I CA -0.442 61.078 61.300 0.366 0.000 1.067 383 I CB 1.979 40.183 38.000 0.341 0.000 1.233 383 I HN 0.744 nan 8.210 nan 0.000 0.431 384 R N 6.071 126.698 120.500 0.210 0.000 2.351 384 R HA 0.267 4.608 4.340 0.000 0.000 0.321 384 R C 0.618 176.829 176.300 -0.148 0.000 1.182 384 R CA -0.118 55.801 56.100 -0.302 0.000 1.011 384 R CB 0.367 30.411 30.300 -0.427 0.000 1.048 384 R HN 0.770 nan 8.270 nan 0.000 0.490 385 L N 2.708 123.858 121.223 -0.122 0.000 2.046 385 L HA 0.035 4.376 4.340 0.000 0.000 0.208 385 L C 1.360 178.185 176.870 -0.075 0.000 1.077 385 L CA 1.425 56.236 54.840 -0.048 0.000 0.747 385 L CB -0.248 41.807 42.059 -0.007 0.000 0.896 385 L HN 0.895 nan 8.230 nan 0.000 0.432 386 G N -1.846 106.877 108.800 -0.128 0.000 2.356 386 G HA2 0.109 4.069 3.960 0.000 0.000 0.281 386 G HA3 0.109 4.069 3.960 0.000 0.000 0.281 386 G C -1.445 173.384 174.900 -0.119 0.000 1.246 386 G CA -0.767 44.271 45.100 -0.103 0.000 0.889 386 G HN -0.170 nan 8.290 nan 0.000 0.486 387 E N 0.031 120.188 120.200 -0.071 0.000 2.408 387 E HA 0.490 4.840 4.350 0.000 0.000 0.259 387 E C 0.531 177.110 176.600 -0.035 0.000 1.110 387 E CA 0.241 56.610 56.400 -0.052 0.000 0.929 387 E CB 1.387 31.069 29.700 -0.030 0.000 0.971 387 E HN 0.807 nan 8.360 nan 0.000 0.438 388 A N 2.959 125.771 122.820 -0.013 0.000 2.327 388 A HA 0.434 4.754 4.320 0.000 0.000 0.283 388 A C -2.111 175.477 177.584 0.005 0.000 1.127 388 A CA -1.367 50.675 52.037 0.008 0.000 0.810 388 A CB -0.180 18.837 19.000 0.028 0.000 1.066 388 A HN 0.292 nan 8.150 nan 0.000 0.492 389 P HA 0.337 nan 4.420 nan 0.000 0.263 389 P C 0.323 177.627 177.300 0.007 0.000 1.175 389 P CA 1.820 64.924 63.100 0.007 0.000 0.761 389 P CB 0.345 32.052 31.700 0.011 0.000 0.794 390 A N 0.000 122.823 122.820 0.004 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.039 52.037 0.004 0.000 0.836 390 A CB 0.000 19.003 19.000 0.005 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486