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 3n50_1_A DATA FIRST_RESID 251 DATA SEQUENCE EATPCIKAIS PSEGWTTGGA TVIIIGDNFF DGLQVVFGTM LVWSELITPH DATA SEQUENCE AIRVQTPPRH IPGVVEVTLS YKSKQFCKGA PGRFVYTALN EPTIDYGFQR DATA SEQUENCE LQKVIPRHPG DPERLPKEVL LKRAADLVEA LYGM 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.618 176.600 0.029 0.000 1.382 251 E CA 0.000 56.421 56.400 0.035 0.000 0.976 251 E CB 0.000 29.720 29.700 0.033 0.000 0.812 252 A N 1.474 124.305 122.820 0.019 0.000 2.958 252 A HA 0.495 4.815 4.320 0.000 0.000 0.247 252 A C 0.868 178.459 177.584 0.013 0.000 1.679 252 A CA 1.213 53.252 52.037 0.003 0.000 1.345 252 A CB -1.619 17.371 19.000 -0.017 0.000 1.013 252 A HN 0.914 nan 8.150 nan 0.000 0.641 253 T N 1.307 115.881 114.554 0.034 0.000 2.780 253 T HA 0.440 4.790 4.350 0.000 0.000 0.294 253 T C -2.601 172.092 174.700 -0.012 0.000 0.949 253 T CA -1.866 60.259 62.100 0.042 0.000 1.074 253 T CB 0.177 69.128 68.868 0.138 0.000 0.910 253 T HN 0.212 nan 8.240 nan 0.000 0.501 254 P HA 0.222 nan 4.420 nan 0.000 0.266 254 P C -0.505 176.830 177.300 0.059 0.000 1.193 254 P CA -0.307 62.748 63.100 -0.075 0.000 0.770 254 P CB 0.099 31.546 31.700 -0.422 0.000 0.836 255 C N 1.467 120.881 119.300 0.190 0.000 3.321 255 C HA 0.697 5.157 4.460 0.000 0.000 0.329 255 C C -1.229 173.910 174.990 0.248 0.000 1.394 255 C CA -0.948 58.170 59.018 0.167 0.000 1.291 255 C CB 0.489 28.288 27.740 0.099 0.000 1.606 255 C HN 0.437 nan 8.230 nan 0.000 0.463 256 I N 2.528 123.196 120.570 0.164 0.000 2.410 256 I HA 0.362 4.532 4.170 0.000 0.000 0.286 256 I C 0.614 176.793 176.117 0.104 0.000 1.009 256 I CA -0.340 61.061 61.300 0.168 0.000 1.111 256 I CB 1.842 39.903 38.000 0.103 0.000 1.262 256 I HN 0.711 nan 8.210 nan 0.000 0.443 257 K N 4.307 124.765 120.400 0.098 0.000 2.211 257 K HA 0.419 4.739 4.320 0.000 0.000 0.201 257 K C 0.363 176.993 176.600 0.050 0.000 1.052 257 K CA 0.376 56.697 56.287 0.056 0.000 0.973 257 K CB 0.677 33.199 32.500 0.037 0.000 0.766 257 K HN 0.679 nan 8.250 nan 0.000 0.466 258 A N 0.699 123.559 122.820 0.067 0.000 2.586 258 A HA 0.585 4.905 4.320 0.000 0.000 0.291 258 A C -1.597 176.030 177.584 0.072 0.000 1.062 258 A CA -0.736 51.333 52.037 0.055 0.000 0.666 258 A CB 1.100 20.123 19.000 0.040 0.000 1.281 258 A HN -0.027 nan 8.150 nan 0.000 0.421 259 I N 0.842 121.452 120.570 0.066 0.000 2.509 259 I HA 0.676 4.846 4.170 0.000 0.000 0.293 259 I C -0.065 176.107 176.117 0.091 0.000 1.020 259 I CA -0.362 60.995 61.300 0.094 0.000 1.088 259 I CB 1.594 39.665 38.000 0.118 0.000 1.267 259 I HN 0.547 nan 8.210 nan 0.000 0.430 260 S N 7.281 123.043 115.700 0.104 0.000 2.776 260 S HA 0.613 5.083 4.470 0.000 0.000 0.284 260 S C -2.610 172.053 174.600 0.105 0.000 1.160 260 S CA -0.947 57.303 58.200 0.084 0.000 1.051 260 S CB 1.631 64.866 63.200 0.058 0.000 1.037 260 S HN 0.277 nan 8.310 nan 0.000 0.485 261 P HA 0.274 nan 4.420 nan 0.000 0.275 261 P C 0.085 177.453 177.300 0.113 0.000 1.266 261 P CA -0.450 62.696 63.100 0.076 0.000 0.793 261 P CB 0.487 32.215 31.700 0.045 0.000 1.074 262 S N -2.789 112.890 115.700 -0.035 0.000 2.568 262 S HA 0.268 4.738 4.470 0.000 0.000 0.232 262 S C 0.069 174.318 174.600 -0.584 0.000 0.975 262 S CA -0.229 57.894 58.200 -0.128 0.000 0.949 262 S CB -0.474 62.665 63.200 -0.103 0.000 0.829 262 S HN 0.418 nan 8.310 nan 0.000 0.479 263 E N -0.392 119.409 120.200 -0.665 0.000 2.390 263 E HA 0.707 5.057 4.350 0.000 0.000 0.277 263 E C -0.598 175.569 176.600 -0.722 0.000 0.939 263 E CA -1.150 54.711 56.400 -0.897 0.000 0.769 263 E CB 2.153 31.544 29.700 -0.514 0.000 1.251 263 E HN 0.305 nan 8.360 nan 0.000 0.450 264 G N 0.540 108.918 108.800 -0.703 0.000 2.559 264 G HA2 0.417 4.377 3.960 0.000 0.000 0.291 264 G HA3 0.417 4.377 3.960 0.000 0.000 0.291 264 G C -1.969 172.797 174.900 -0.224 0.000 1.424 264 G CA -0.932 44.005 45.100 -0.271 0.000 0.786 264 G HN 0.361 nan 8.290 nan 0.000 0.485 265 W N 0.281 121.677 121.300 0.159 0.000 2.303 265 W HA 0.396 5.056 4.660 0.000 0.000 0.334 265 W C 1.951 178.700 176.519 0.384 0.000 1.197 265 W CA 0.114 57.587 57.345 0.213 0.000 1.262 265 W CB 1.462 31.009 29.460 0.145 0.000 1.153 265 W HN 0.685 nan 8.180 nan 0.000 0.596 266 T N -3.440 111.506 114.554 0.654 0.000 3.025 266 T HA -0.226 4.124 4.350 0.000 0.000 0.270 266 T C 1.549 176.448 174.700 0.331 0.000 1.126 266 T CA 1.612 63.993 62.100 0.469 0.000 1.105 266 T CB -0.688 68.342 68.868 0.269 0.000 0.884 266 T HN 0.602 nan 8.240 nan 0.000 0.522 267 T N -1.405 113.348 114.554 0.332 0.000 2.995 267 T HA 0.387 4.737 4.350 0.000 0.000 0.269 267 T C 1.506 176.336 174.700 0.216 0.000 1.091 267 T CA 0.436 62.659 62.100 0.204 0.000 1.128 267 T CB -1.037 67.909 68.868 0.129 0.000 0.891 267 T HN 1.183 nan 8.240 nan 0.000 0.492 268 G N 0.091 109.083 108.800 0.320 0.000 2.796 268 G HA2 0.302 4.262 3.960 0.000 0.000 0.226 268 G HA3 0.302 4.262 3.960 0.000 0.000 0.226 268 G C 0.659 175.655 174.900 0.161 0.000 1.381 268 G CA 0.007 45.267 45.100 0.267 0.000 0.867 268 G HN 1.721 nan 8.290 nan 0.000 0.552 269 G N -2.190 106.664 108.800 0.090 0.000 2.184 269 G HA2 0.324 4.284 3.960 0.000 0.000 0.206 269 G HA3 0.324 4.284 3.960 0.000 0.000 0.206 269 G C 0.903 175.825 174.900 0.036 0.000 0.995 269 G CA 1.108 46.230 45.100 0.036 0.000 0.651 269 G HN 2.600 nan 8.290 nan 0.000 0.511 270 A N 0.729 123.590 122.820 0.069 0.000 2.440 270 A HA 0.640 4.960 4.320 0.000 0.000 0.251 270 A C 0.732 178.341 177.584 0.041 0.000 1.089 270 A CA 1.062 53.145 52.037 0.077 0.000 0.779 270 A CB 0.297 19.377 19.000 0.133 0.000 1.022 270 A HN 0.710 nan 8.150 nan 0.000 0.492 271 T N 2.317 116.903 114.554 0.054 0.000 2.814 271 T HA 0.448 4.798 4.350 0.000 0.000 0.297 271 T C -0.129 174.621 174.700 0.084 0.000 0.956 271 T CA 0.065 62.206 62.100 0.069 0.000 1.123 271 T CB 0.415 69.326 68.868 0.071 0.000 0.902 271 T HN 0.436 nan 8.240 nan 0.000 0.528 272 V N 4.942 124.906 119.914 0.084 0.000 2.735 272 V HA 0.456 4.576 4.120 0.000 0.000 0.310 272 V C -0.570 175.583 176.094 0.097 0.000 1.061 272 V CA -1.024 61.337 62.300 0.102 0.000 0.913 272 V CB 2.085 33.967 31.823 0.098 0.000 1.005 272 V HN 0.688 nan 8.190 nan 0.000 0.428 273 I N 4.992 125.621 120.570 0.099 0.000 2.336 273 I HA 0.458 4.628 4.170 0.000 0.000 0.292 273 I C -0.022 176.154 176.117 0.099 0.000 0.991 273 I CA -0.532 60.822 61.300 0.090 0.000 1.227 273 I CB 1.485 39.534 38.000 0.083 0.000 1.366 273 I HN 0.415 nan 8.210 nan 0.000 0.466 274 I N 7.131 127.759 120.570 0.097 0.000 2.312 274 I HA 0.386 4.556 4.170 0.000 0.000 0.290 274 I C -0.106 176.149 176.117 0.230 0.000 1.008 274 I CA -0.445 60.926 61.300 0.117 0.000 1.226 274 I CB 1.078 39.095 38.000 0.029 0.000 1.371 274 I HN 0.319 nan 8.210 nan 0.000 0.468 275 I N 5.826 126.518 120.570 0.205 0.000 2.339 275 I HA 0.693 4.863 4.170 0.000 0.000 0.290 275 I C 0.560 176.788 176.117 0.186 0.000 0.994 275 I CA -0.041 61.370 61.300 0.185 0.000 1.191 275 I CB 1.659 39.715 38.000 0.093 0.000 1.343 275 I HN 0.757 nan 8.210 nan 0.000 0.458 276 G N 4.651 113.486 108.800 0.059 0.000 2.570 276 G HA2 0.342 4.302 3.960 0.000 0.000 0.310 276 G HA3 0.342 4.302 3.960 0.000 0.000 0.310 276 G C -2.061 172.530 174.900 -0.515 0.000 1.266 276 G CA -0.486 44.562 45.100 -0.088 0.000 0.825 276 G HN 0.365 nan 8.290 nan 0.000 0.483 277 D N 0.604 120.723 120.400 -0.468 0.000 2.252 277 D HA 0.488 5.128 4.640 0.000 0.000 0.245 277 D C -0.160 175.765 176.300 -0.624 0.000 1.009 277 D CA -0.250 53.448 54.000 -0.503 0.000 0.870 277 D CB 1.470 42.190 40.800 -0.134 0.000 1.251 277 D HN 0.379 nan 8.370 nan 0.000 0.460 278 N N 0.635 118.970 118.700 -0.607 0.000 2.861 278 N HA -0.157 4.583 4.740 0.000 0.000 0.247 278 N C -0.860 174.668 175.510 0.030 0.000 1.117 278 N CA 0.374 53.288 53.050 -0.227 0.000 0.703 278 N CB -1.357 37.081 38.487 -0.081 0.000 1.052 278 N HN 0.220 nan 8.380 nan 0.000 0.555 279 F N 0.930 120.730 119.950 -0.250 0.000 2.380 279 F HA 0.731 5.258 4.527 0.000 0.000 0.321 279 F C 1.034 176.707 175.800 -0.211 0.000 1.103 279 F CA -1.077 56.709 58.000 -0.357 0.000 1.067 279 F CB 0.346 39.149 39.000 -0.328 0.000 1.265 279 F HN 0.042 nan 8.300 nan 0.000 0.517 280 F N -2.226 117.692 119.950 -0.052 0.000 2.693 280 F HA 0.439 4.966 4.527 0.000 0.000 0.309 280 F C -0.955 174.744 175.800 -0.167 0.000 1.129 280 F CA -1.683 56.238 58.000 -0.132 0.000 0.948 280 F CB 0.276 39.159 39.000 -0.195 0.000 1.315 280 F HN 0.129 nan 8.300 nan 0.000 0.447 281 D N 1.129 121.589 120.400 0.098 0.000 2.531 281 D HA 0.387 5.027 4.640 0.000 0.000 0.239 281 D C 1.159 177.483 176.300 0.041 0.000 1.144 281 D CA 2.504 56.517 54.000 0.022 0.000 0.869 281 D CB 0.901 41.725 40.800 0.040 0.000 1.160 281 D HN 1.106 nan 8.370 nan 0.000 0.484 282 G N 2.020 110.793 108.800 -0.046 0.000 2.241 282 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 282 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 282 G C 0.336 175.209 174.900 -0.046 0.000 0.998 282 G CA 0.114 45.235 45.100 0.034 0.000 0.621 282 G HN 0.560 nan 8.290 nan 0.000 0.519 283 L N 1.310 122.280 121.223 -0.422 0.000 2.499 283 L HA 0.670 5.010 4.340 0.000 0.000 0.273 283 L C 0.272 176.947 176.870 -0.324 0.000 1.195 283 L CA 0.223 54.697 54.840 -0.610 0.000 0.882 283 L CB 0.854 42.092 42.059 -1.368 0.000 1.133 283 L HN 0.396 nan 8.230 nan 0.000 0.483 284 Q N 2.454 122.172 119.800 -0.137 0.000 2.297 284 Q HA 0.713 5.053 4.340 0.000 0.000 0.268 284 Q C -1.416 174.518 176.000 -0.110 0.000 1.045 284 Q CA -0.546 55.191 55.803 -0.110 0.000 0.861 284 Q CB 2.195 30.928 28.738 -0.008 0.000 1.344 284 Q HN 0.550 nan 8.270 nan 0.000 0.452 285 V N 1.868 121.723 119.914 -0.098 0.000 2.495 285 V HA 0.587 4.707 4.120 0.000 0.000 0.298 285 V C -0.913 175.221 176.094 0.068 0.000 1.031 285 V CA -0.720 61.557 62.300 -0.038 0.000 0.871 285 V CB 1.877 33.672 31.823 -0.047 0.000 0.988 285 V HN 0.556 nan 8.190 nan 0.000 0.432 286 V N 4.894 124.881 119.914 0.121 0.000 2.448 286 V HA 0.479 4.599 4.120 0.000 0.000 0.295 286 V C -0.857 175.407 176.094 0.283 0.000 1.025 286 V CA -0.505 61.896 62.300 0.168 0.000 0.859 286 V CB 1.668 33.544 31.823 0.089 0.000 0.988 286 V HN 0.662 nan 8.190 nan 0.000 0.431 287 F N 4.448 124.401 119.950 0.006 0.000 2.309 287 F HA 0.649 5.176 4.527 0.000 0.000 0.366 287 F C 1.182 177.011 175.800 0.047 0.000 1.104 287 F CA 0.416 58.437 58.000 0.035 0.000 1.179 287 F CB 0.734 39.763 39.000 0.047 0.000 1.437 287 F HN 0.817 nan 8.300 nan 0.000 0.528 288 G N 2.701 111.564 108.800 0.104 0.000 4.766 288 G HA2 -0.405 3.555 3.960 0.000 0.000 0.314 288 G HA3 -0.405 3.555 3.960 0.000 0.000 0.314 288 G C 1.031 175.970 174.900 0.064 0.000 1.427 288 G CA 0.860 46.005 45.100 0.074 0.000 1.024 288 G HN 0.719 nan 8.290 nan 0.000 0.754 289 T N -2.118 112.478 114.554 0.069 0.000 2.993 289 T HA 0.526 4.876 4.350 0.000 0.000 0.260 289 T C 1.020 175.751 174.700 0.052 0.000 0.939 289 T CA 0.508 62.636 62.100 0.047 0.000 0.886 289 T CB 0.264 69.147 68.868 0.025 0.000 1.209 289 T HN 0.417 nan 8.240 nan 0.000 0.518 290 M N 2.025 121.667 119.600 0.070 0.000 2.245 290 M HA 0.364 4.844 4.480 0.000 0.000 0.344 290 M C -0.096 176.246 176.300 0.070 0.000 1.170 290 M CA -0.339 54.996 55.300 0.058 0.000 1.135 290 M CB 0.237 32.869 32.600 0.053 0.000 1.574 290 M HN 0.219 nan 8.290 nan 0.000 0.452 291 L N 3.757 125.003 121.223 0.039 0.000 2.260 291 L HA 0.330 4.670 4.340 0.000 0.000 0.289 291 L C 0.099 176.974 176.870 0.008 0.000 1.057 291 L CA -0.758 54.101 54.840 0.032 0.000 0.811 291 L CB 0.968 43.041 42.059 0.023 0.000 1.184 291 L HN 0.558 nan 8.230 nan 0.000 0.429 292 V N 1.142 121.042 119.914 -0.023 0.000 2.863 292 V HA 0.374 4.494 4.120 0.000 0.000 0.307 292 V C -0.495 175.599 176.094 -0.001 0.000 1.061 292 V CA -0.922 61.328 62.300 -0.083 0.000 1.024 292 V CB 1.423 33.045 31.823 -0.336 0.000 1.049 292 V HN 0.824 nan 8.190 nan 0.000 0.471 293 W N 4.523 125.741 121.300 -0.137 0.000 2.308 293 W HA 0.552 5.212 4.660 0.000 0.000 0.324 293 W C 0.321 176.778 176.519 -0.104 0.000 1.387 293 W CA 0.796 58.083 57.345 -0.096 0.000 1.250 293 W CB 0.592 30.002 29.460 -0.082 0.000 1.257 293 W HN 1.045 nan 8.180 nan 0.000 0.554 294 S N 3.949 119.120 115.700 -0.881 0.000 2.704 294 S HA 0.725 5.195 4.470 0.000 0.000 0.296 294 S C -1.160 172.683 174.600 -1.263 0.000 1.138 294 S CA -1.123 56.524 58.200 -0.921 0.000 0.875 294 S CB 2.315 65.241 63.200 -0.458 0.000 1.151 294 S HN 0.672 nan 8.310 nan 0.000 0.500 295 E N -0.066 119.639 120.200 -0.825 0.000 2.388 295 E HA 0.383 4.733 4.350 0.000 0.000 0.289 295 E C -2.061 174.368 176.600 -0.286 0.000 0.944 295 E CA -0.709 55.356 56.400 -0.558 0.000 0.792 295 E CB 1.544 30.915 29.700 -0.548 0.000 1.239 295 E HN 0.612 nan 8.360 nan 0.000 0.412 296 L N 5.559 126.668 121.223 -0.190 0.000 2.380 296 L HA 0.346 4.686 4.340 0.000 0.000 0.273 296 L C 0.249 177.098 176.870 -0.036 0.000 1.138 296 L CA 0.447 55.226 54.840 -0.100 0.000 0.832 296 L CB 0.653 42.663 42.059 -0.081 0.000 1.124 296 L HN 0.763 nan 8.230 nan 0.000 0.454 297 I N 1.507 122.081 120.570 0.008 0.000 2.900 297 I HA 0.121 4.291 4.170 0.000 0.000 0.251 297 I C 0.602 176.740 176.117 0.036 0.000 1.102 297 I CA 0.808 62.126 61.300 0.030 0.000 1.457 297 I CB 0.021 38.049 38.000 0.048 0.000 1.285 297 I HN 0.755 nan 8.210 nan 0.000 0.459 298 T N -3.186 111.398 114.554 0.051 0.000 2.812 298 T HA 0.358 4.708 4.350 0.000 0.000 0.294 298 T C -2.516 172.194 174.700 0.016 0.000 1.159 298 T CA -1.602 60.524 62.100 0.043 0.000 1.008 298 T CB 1.440 70.348 68.868 0.068 0.000 1.289 298 T HN -0.289 nan 8.240 nan 0.000 0.514 299 P HA 0.007 nan 4.420 nan 0.000 0.231 299 P C 0.588 177.502 177.300 -0.643 0.000 1.154 299 P CA 0.993 63.944 63.100 -0.249 0.000 0.762 299 P CB -0.171 31.358 31.700 -0.287 0.000 0.790 300 H N -3.024 115.906 119.070 -0.234 0.000 3.360 300 H HA 0.517 5.074 4.556 0.000 0.000 0.262 300 H C 0.280 175.504 175.328 -0.173 0.000 1.149 300 H CA 0.006 55.816 56.048 -0.397 0.000 1.181 300 H CB 1.166 30.786 29.762 -0.236 0.000 1.564 300 H HN -0.024 nan 8.280 nan 0.000 0.565 301 A N 1.603 124.518 122.820 0.158 0.000 2.402 301 A HA 0.562 4.882 4.320 0.000 0.000 0.291 301 A C -0.742 176.972 177.584 0.216 0.000 1.051 301 A CA -0.467 51.706 52.037 0.226 0.000 0.716 301 A CB 1.126 20.201 19.000 0.124 0.000 1.223 301 A HN 0.128 nan 8.150 nan 0.000 0.425 302 I N 1.977 122.655 120.570 0.179 0.000 2.377 302 I HA 0.443 4.614 4.170 0.000 0.000 0.293 302 I C 0.547 176.650 176.117 -0.023 0.000 0.987 302 I CA -0.577 60.711 61.300 -0.020 0.000 1.185 302 I CB 1.749 39.611 38.000 -0.230 0.000 1.341 302 I HN 0.731 nan 8.210 nan 0.000 0.455 303 R N 6.479 126.946 120.500 -0.056 0.000 2.207 303 R HA 0.563 4.903 4.340 0.000 0.000 0.334 303 R C -0.888 175.388 176.300 -0.040 0.000 1.013 303 R CA -0.376 55.730 56.100 0.010 0.000 0.858 303 R CB 1.125 31.474 30.300 0.082 0.000 1.094 303 R HN 0.587 nan 8.270 nan 0.000 0.457 304 V N 1.344 121.291 119.914 0.055 0.000 3.103 304 V HA 0.557 4.677 4.120 0.000 0.000 0.318 304 V C -1.116 175.111 176.094 0.221 0.000 1.114 304 V CA -0.879 61.474 62.300 0.088 0.000 1.020 304 V CB 1.865 33.672 31.823 -0.027 0.000 1.085 304 V HN 0.870 nan 8.190 nan 0.000 0.446 305 Q N 1.608 121.545 119.800 0.228 0.000 2.292 305 Q HA 0.472 4.813 4.340 0.000 0.000 0.270 305 Q C -0.339 175.576 176.000 -0.142 0.000 1.024 305 Q CA -0.418 55.416 55.803 0.052 0.000 0.768 305 Q CB 1.843 30.582 28.738 0.003 0.000 1.250 305 Q HN 1.157 nan 8.270 nan 0.000 0.447 306 T N 2.092 116.515 114.554 -0.219 0.000 2.940 306 T HA 0.343 4.693 4.350 0.000 0.000 0.309 306 T C -2.339 172.279 174.700 -0.137 0.000 1.056 306 T CA -0.974 60.923 62.100 -0.339 0.000 1.137 306 T CB 0.434 69.164 68.868 -0.230 0.000 0.976 306 T HN 0.385 nan 8.240 nan 0.000 0.547 307 P HA 0.438 nan 4.420 nan 0.000 0.281 307 P C -2.622 174.746 177.300 0.114 0.000 1.249 307 P CA -2.098 60.994 63.100 -0.014 0.000 0.810 307 P CB -0.357 31.313 31.700 -0.050 0.000 1.008 308 P HA 0.251 nan 4.420 nan 0.000 0.270 308 P C -0.429 176.880 177.300 0.015 0.000 1.223 308 P CA 0.098 63.263 63.100 0.107 0.000 0.785 308 P CB 0.538 32.294 31.700 0.094 0.000 0.923 309 R N 0.436 120.918 120.500 -0.030 0.000 2.604 309 R HA 0.270 4.610 4.340 0.000 0.000 0.281 309 R C 0.992 177.334 176.300 0.071 0.000 1.020 309 R CA -0.496 55.518 56.100 -0.143 0.000 0.899 309 R CB 0.845 30.748 30.300 -0.662 0.000 1.205 309 R HN 0.603 nan 8.270 nan 0.000 0.450 310 H N 1.915 120.938 119.070 -0.078 0.000 2.395 310 H HA 0.051 4.607 4.556 0.000 0.000 0.299 310 H C 0.063 175.381 175.328 -0.016 0.000 1.070 310 H CA 0.949 56.978 56.048 -0.030 0.000 1.356 310 H CB 0.419 30.169 29.762 -0.020 0.000 1.401 310 H HN 0.200 nan 8.280 nan 0.000 0.524 311 I N 0.625 121.252 120.570 0.095 0.000 2.465 311 I HA 0.243 4.413 4.170 0.000 0.000 0.291 311 I C -2.218 173.932 176.117 0.055 0.000 1.014 311 I CA -2.482 58.859 61.300 0.068 0.000 1.093 311 I CB 1.815 39.853 38.000 0.064 0.000 1.267 311 I HN -0.169 nan 8.210 nan 0.000 0.431 312 P HA 0.441 nan 4.420 nan 0.000 0.272 312 P C 0.048 177.431 177.300 0.138 0.000 1.248 312 P CA 0.018 63.212 63.100 0.158 0.000 0.799 312 P CB 0.466 32.257 31.700 0.151 0.000 0.997 313 G N -2.126 106.774 108.800 0.167 0.000 2.355 313 G HA2 0.102 4.062 3.960 0.000 0.000 0.619 313 G HA3 0.102 4.062 3.960 0.000 0.000 0.619 313 G C -1.418 173.576 174.900 0.156 0.000 1.337 313 G CA -0.838 44.337 45.100 0.125 0.000 0.993 313 G HN 0.394 nan 8.290 nan 0.000 0.599 314 V N 0.288 120.260 119.914 0.096 0.000 2.530 314 V HA 0.562 4.682 4.120 0.000 0.000 0.282 314 V C 1.098 177.260 176.094 0.113 0.000 1.048 314 V CA 0.119 62.468 62.300 0.082 0.000 0.997 314 V CB 0.854 32.695 31.823 0.030 0.000 0.987 314 V HN 1.778 nan 8.190 nan 0.000 0.477 315 V N 2.534 122.539 119.914 0.151 0.000 2.628 315 V HA 0.642 4.762 4.120 0.000 0.000 0.306 315 V C -0.258 175.835 176.094 -0.001 0.000 1.045 315 V CA -0.674 61.693 62.300 0.112 0.000 0.905 315 V CB 1.845 33.800 31.823 0.221 0.000 0.997 315 V HN 0.909 nan 8.190 nan 0.000 0.436 316 E N 3.390 123.575 120.200 -0.024 0.000 2.289 316 E HA 0.495 4.845 4.350 0.000 0.000 0.278 316 E C -0.915 175.599 176.600 -0.142 0.000 1.032 316 E CA -0.533 55.830 56.400 -0.062 0.000 0.854 316 E CB 1.952 31.638 29.700 -0.022 0.000 1.046 316 E HN 0.684 nan 8.360 nan 0.000 0.409 317 V N 3.609 123.403 119.914 -0.201 0.000 2.394 317 V HA 0.322 4.442 4.120 0.000 0.000 0.282 317 V C 0.348 176.389 176.094 -0.088 0.000 1.031 317 V CA -0.434 61.715 62.300 -0.253 0.000 0.881 317 V CB 1.161 32.744 31.823 -0.401 0.000 0.982 317 V HN 0.846 nan 8.190 nan 0.000 0.451 318 T N 3.004 117.539 114.554 -0.031 0.000 2.887 318 T HA 0.842 5.192 4.350 0.000 0.000 0.292 318 T C -0.746 173.968 174.700 0.024 0.000 1.087 318 T CA -0.875 61.232 62.100 0.013 0.000 1.009 318 T CB 1.704 70.592 68.868 0.032 0.000 1.203 318 T HN 0.294 nan 8.240 nan 0.000 0.518 319 L N 1.230 122.492 121.223 0.065 0.000 2.313 319 L HA 0.882 5.222 4.340 0.000 0.000 0.268 319 L C -0.020 176.995 176.870 0.241 0.000 1.010 319 L CA -1.027 53.857 54.840 0.072 0.000 0.814 319 L CB 2.061 44.097 42.059 -0.039 0.000 1.304 319 L HN 1.070 nan 8.230 nan 0.000 0.441 320 S N 0.099 115.948 115.700 0.249 0.000 2.542 320 S HA 0.584 5.054 4.470 0.000 0.000 0.276 320 S C -1.780 173.056 174.600 0.393 0.000 1.148 320 S CA -0.707 57.663 58.200 0.283 0.000 0.886 320 S CB 1.668 64.930 63.200 0.103 0.000 1.109 320 S HN 0.538 nan 8.310 nan 0.000 0.458 321 Y N 2.364 122.854 120.300 0.317 0.000 2.354 321 Y HA 0.524 5.074 4.550 0.000 0.000 0.330 321 Y C -0.394 175.606 175.900 0.167 0.000 1.011 321 Y CA -0.836 57.437 58.100 0.289 0.000 1.099 321 Y CB 1.251 40.024 38.460 0.523 0.000 1.179 321 Y HN 1.025 nan 8.280 nan 0.000 0.442 322 K N 4.763 125.003 120.400 -0.266 0.000 3.393 322 K HA -0.253 4.067 4.320 0.000 0.000 0.272 322 K C 0.702 177.224 176.600 -0.130 0.000 1.004 322 K CA 0.997 57.114 56.287 -0.283 0.000 0.764 322 K CB -1.443 30.790 32.500 -0.446 0.000 1.373 322 K HN 0.948 nan 8.250 nan 0.000 0.458 323 S N -2.422 113.232 115.700 -0.078 0.000 2.115 323 S HA -0.307 4.163 4.470 0.000 0.000 0.227 323 S C 0.666 175.212 174.600 -0.091 0.000 1.127 323 S CA 2.000 60.160 58.200 -0.067 0.000 1.645 323 S CB -0.710 62.450 63.200 -0.066 0.000 2.159 323 S HN 0.662 nan 8.310 nan 0.000 0.584 324 K N 3.031 123.360 120.400 -0.120 0.000 2.436 324 K HA 0.275 4.595 4.320 0.000 0.000 0.275 324 K C -0.150 176.230 176.600 -0.366 0.000 0.999 324 K CA 0.476 56.623 56.287 -0.234 0.000 0.980 324 K CB 0.401 32.763 32.500 -0.229 0.000 0.919 324 K HN 0.388 nan 8.250 nan 0.000 0.484 325 Q N 4.221 123.735 119.800 -0.476 0.000 2.292 325 Q HA 0.321 4.661 4.340 0.000 0.000 0.270 325 Q C -1.436 174.300 176.000 -0.439 0.000 1.024 325 Q CA -0.694 54.888 55.803 -0.367 0.000 0.768 325 Q CB 0.713 29.368 28.738 -0.138 0.000 1.250 325 Q HN 0.576 nan 8.270 nan 0.000 0.447 326 F N 0.808 120.783 119.950 0.042 0.000 2.497 326 F HA 0.450 4.977 4.527 0.000 0.000 0.331 326 F C 0.931 176.745 175.800 0.023 0.000 1.060 326 F CA -0.684 57.341 58.000 0.042 0.000 0.989 326 F CB 1.327 40.362 39.000 0.057 0.000 1.245 326 F HN 0.772 nan 8.300 nan 0.000 0.486 327 C N 0.495 119.933 119.300 0.229 0.000 4.617 327 C HA -0.195 4.265 4.460 0.000 0.000 0.260 327 C C 2.244 177.280 174.990 0.077 0.000 1.288 327 C CA 0.005 59.103 59.018 0.133 0.000 1.668 327 C CB -1.966 25.843 27.740 0.114 0.000 1.518 327 C HN 0.895 nan 8.230 nan 0.000 0.708 328 K N 0.973 121.411 120.400 0.063 0.000 2.211 328 K HA -0.026 4.294 4.320 0.000 0.000 0.203 328 K C 2.000 178.618 176.600 0.030 0.000 1.050 328 K CA 1.712 58.018 56.287 0.033 0.000 0.945 328 K CB -0.556 31.953 32.500 0.014 0.000 0.732 328 K HN 0.756 nan 8.250 nan 0.000 0.451 329 G N 0.394 109.218 108.800 0.039 0.000 2.464 329 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 329 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 329 G C 0.248 175.166 174.900 0.031 0.000 1.218 329 G CA 0.817 45.937 45.100 0.034 0.000 0.794 329 G HN 0.371 nan 8.290 nan 0.000 0.542 330 A N 1.044 123.886 122.820 0.038 0.000 2.586 330 A HA 0.722 5.042 4.320 0.000 0.000 0.320 330 A C -2.690 174.914 177.584 0.033 0.000 1.281 330 A CA -1.130 50.925 52.037 0.031 0.000 0.775 330 A CB 1.377 20.397 19.000 0.032 0.000 1.122 330 A HN 0.231 nan 8.150 nan 0.000 0.470 331 P HA 0.471 nan 4.420 nan 0.000 0.278 331 P C 0.604 177.905 177.300 0.002 0.000 1.258 331 P CA -0.151 62.956 63.100 0.012 0.000 0.811 331 P CB 1.017 32.716 31.700 -0.001 0.000 1.063 332 G N 0.863 109.656 108.800 -0.011 0.000 2.539 332 G HA2 0.469 4.429 3.960 0.000 0.000 0.258 332 G HA3 0.469 4.429 3.960 0.000 0.000 0.258 332 G C -0.605 174.271 174.900 -0.040 0.000 1.202 332 G CA -0.690 44.400 45.100 -0.016 0.000 0.851 332 G HN 0.629 nan 8.290 nan 0.000 0.556 333 R N 0.569 121.055 120.500 -0.023 0.000 2.451 333 R HA 0.532 4.872 4.340 0.000 0.000 0.307 333 R C -1.793 174.508 176.300 0.001 0.000 0.965 333 R CA -0.878 55.208 56.100 -0.024 0.000 0.865 333 R CB 1.443 31.731 30.300 -0.020 0.000 1.174 333 R HN 0.324 nan 8.270 nan 0.000 0.455 334 F N 3.139 122.981 119.950 -0.181 0.000 2.443 334 F HA 0.477 5.004 4.527 0.000 0.000 0.335 334 F C -0.898 174.829 175.800 -0.122 0.000 1.104 334 F CA -0.860 57.031 58.000 -0.182 0.000 1.013 334 F CB 1.819 40.647 39.000 -0.287 0.000 1.136 334 F HN 0.269 nan 8.300 nan 0.000 0.470 335 V N 6.976 126.472 119.914 -0.697 0.000 2.370 335 V HA 0.244 4.364 4.120 0.000 0.000 0.283 335 V C -0.939 174.841 176.094 -0.523 0.000 1.023 335 V CA -0.642 61.415 62.300 -0.405 0.000 0.857 335 V CB 0.991 32.638 31.823 -0.294 0.000 0.985 335 V HN 0.614 nan 8.190 nan 0.000 0.443 336 Y N 3.207 123.452 120.300 -0.092 0.000 2.313 336 Y HA 0.561 5.111 4.550 0.000 0.000 0.332 336 Y C 0.951 176.855 175.900 0.007 0.000 1.071 336 Y CA -0.226 57.893 58.100 0.032 0.000 1.169 336 Y CB 1.792 40.370 38.460 0.198 0.000 1.192 336 Y HN 0.719 nan 8.280 nan 0.000 0.487 337 T N 0.166 114.814 114.554 0.156 0.000 2.907 337 T HA 0.910 5.260 4.350 0.000 0.000 0.292 337 T C -0.737 174.234 174.700 0.452 0.000 1.043 337 T CA -1.066 61.143 62.100 0.181 0.000 1.003 337 T CB 1.865 70.728 68.868 -0.008 0.000 1.084 337 T HN 0.713 nan 8.240 nan 0.000 0.483 338 A N 1.644 124.723 122.820 0.433 0.000 2.355 338 A HA 0.720 5.040 4.320 0.000 0.000 0.324 338 A C 0.867 178.672 177.584 0.369 0.000 1.117 338 A CA -1.017 51.274 52.037 0.423 0.000 0.785 338 A CB 0.901 20.041 19.000 0.232 0.000 1.254 338 A HN 0.969 nan 8.150 nan 0.000 0.453 339 L N 0.770 122.063 121.223 0.116 0.000 2.633 339 L HA -0.086 4.254 4.340 0.000 0.000 0.235 339 L C 0.912 177.807 176.870 0.042 0.000 1.163 339 L CA 1.025 55.845 54.840 -0.033 0.000 0.859 339 L CB -0.411 41.432 42.059 -0.359 0.000 0.973 339 L HN 0.830 nan 8.230 nan 0.000 0.451 340 N N -1.381 117.369 118.700 0.083 0.000 2.171 340 N HA 0.068 4.808 4.740 0.000 0.000 0.212 340 N C -0.301 175.268 175.510 0.097 0.000 1.184 340 N CA -0.275 52.814 53.050 0.065 0.000 0.888 340 N CB 0.723 39.225 38.487 0.025 0.000 1.038 340 N HN 0.274 nan 8.380 nan 0.000 0.517 341 E N 1.865 122.147 120.200 0.136 0.000 2.465 341 E HA -0.036 4.314 4.350 0.000 0.000 0.260 341 E C -1.661 175.017 176.600 0.129 0.000 0.980 341 E CA -1.354 55.123 56.400 0.127 0.000 0.927 341 E CB 0.617 30.404 29.700 0.145 0.000 0.934 341 E HN 0.097 nan 8.360 nan 0.000 0.459 342 P HA -0.268 nan 4.420 nan 0.000 0.214 342 P C 1.410 178.800 177.300 0.150 0.000 1.163 342 P CA 1.882 65.042 63.100 0.101 0.000 0.889 342 P CB -0.106 31.629 31.700 0.057 0.000 0.790 343 T N -1.586 113.049 114.554 0.135 0.000 2.620 343 T HA -0.252 4.098 4.350 0.000 0.000 0.267 343 T C 1.727 176.529 174.700 0.171 0.000 1.044 343 T CA 1.694 63.885 62.100 0.151 0.000 1.161 343 T CB -1.466 67.467 68.868 0.108 0.000 0.862 343 T HN -0.066 nan 8.240 nan 0.000 0.438 344 I N 2.262 122.943 120.570 0.185 0.000 2.202 344 I HA -0.038 4.132 4.170 0.000 0.000 0.242 344 I C 2.391 178.711 176.117 0.338 0.000 1.091 344 I CA 1.370 62.812 61.300 0.237 0.000 1.368 344 I CB -0.628 37.564 38.000 0.319 0.000 1.058 344 I HN 0.232 nan 8.210 nan 0.000 0.410 345 D N -1.281 119.305 120.400 0.309 0.000 2.219 345 D HA -0.251 4.389 4.640 0.000 0.000 0.205 345 D C 2.111 178.610 176.300 0.332 0.000 0.970 345 D CA 0.780 54.974 54.000 0.323 0.000 0.851 345 D CB -0.020 40.889 40.800 0.182 0.000 0.943 345 D HN 0.302 nan 8.370 nan 0.000 0.488 346 Y N 0.924 121.296 120.300 0.120 0.000 2.089 346 Y HA -0.043 4.507 4.550 0.000 0.000 0.282 346 Y C 2.332 178.266 175.900 0.056 0.000 1.139 346 Y CA 1.914 60.059 58.100 0.074 0.000 1.123 346 Y CB -0.952 37.535 38.460 0.045 0.000 0.980 346 Y HN 0.012 nan 8.280 nan 0.000 0.493 347 G N -0.462 108.288 108.800 -0.083 0.000 2.547 347 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 347 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 347 G C 1.646 176.405 174.900 -0.235 0.000 1.140 347 G CA 1.278 46.216 45.100 -0.270 0.000 0.760 347 G HN 0.426 nan 8.290 nan 0.000 0.583 348 F N 0.607 120.544 119.950 -0.023 0.000 2.186 348 F HA 0.029 4.556 4.527 0.000 0.000 0.299 348 F C 3.073 178.865 175.800 -0.013 0.000 1.090 348 F CA 1.487 59.481 58.000 -0.011 0.000 1.307 348 F CB -0.362 38.643 39.000 0.009 0.000 1.019 348 F HN 0.170 nan 8.300 nan 0.000 0.489 349 Q N -0.146 119.769 119.800 0.191 0.000 2.020 349 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 349 Q C 2.352 178.382 176.000 0.049 0.000 0.982 349 Q CA 1.460 57.344 55.803 0.135 0.000 0.838 349 Q CB -0.202 28.655 28.738 0.198 0.000 0.899 349 Q HN 0.343 nan 8.270 nan 0.000 0.423 350 R N 0.426 120.890 120.500 -0.060 0.000 2.136 350 R HA -0.215 4.125 4.340 0.000 0.000 0.242 350 R C 2.373 178.635 176.300 -0.064 0.000 1.131 350 R CA 1.661 57.687 56.100 -0.122 0.000 0.937 350 R CB -0.813 29.308 30.300 -0.298 0.000 0.863 350 R HN 0.259 nan 8.270 nan 0.000 0.435 351 L N 0.613 121.795 121.223 -0.068 0.000 2.079 351 L HA -0.248 4.092 4.340 0.000 0.000 0.210 351 L C 2.783 179.658 176.870 0.009 0.000 1.081 351 L CA 1.357 56.176 54.840 -0.034 0.000 0.752 351 L CB -0.404 41.630 42.059 -0.041 0.000 0.896 351 L HN 0.249 nan 8.230 nan 0.000 0.433 352 Q N 0.531 120.356 119.800 0.042 0.000 2.181 352 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 352 Q C 1.954 177.964 176.000 0.017 0.000 0.980 352 Q CA 1.712 57.541 55.803 0.044 0.000 0.862 352 Q CB 0.071 28.846 28.738 0.061 0.000 0.905 352 Q HN 0.376 nan 8.270 nan 0.000 0.429 353 K N -1.380 119.026 120.400 0.011 0.000 2.211 353 K HA 0.079 4.399 4.320 0.000 0.000 0.201 353 K C 1.740 178.334 176.600 -0.010 0.000 1.052 353 K CA 0.918 57.206 56.287 0.003 0.000 0.973 353 K CB 0.454 32.960 32.500 0.010 0.000 0.766 353 K HN 0.032 nan 8.250 nan 0.000 0.466 354 V N 1.803 121.707 119.914 -0.016 0.000 3.129 354 V HA -0.040 4.080 4.120 0.000 0.000 0.259 354 V C 0.982 177.061 176.094 -0.026 0.000 1.116 354 V CA 0.591 62.878 62.300 -0.023 0.000 1.127 354 V CB -0.282 31.522 31.823 -0.031 0.000 0.742 354 V HN 0.192 nan 8.190 nan 0.000 0.474 355 I N 2.007 122.563 120.570 -0.025 0.000 2.471 355 I HA 0.265 4.435 4.170 0.000 0.000 0.286 355 I C -2.017 174.058 176.117 -0.069 0.000 1.079 355 I CA -2.837 58.443 61.300 -0.034 0.000 1.398 355 I CB 0.170 38.159 38.000 -0.018 0.000 1.403 355 I HN 0.124 nan 8.210 nan 0.000 0.530 356 P HA 0.220 nan 4.420 nan 0.000 0.269 356 P C -0.498 176.610 177.300 -0.320 0.000 1.209 356 P CA -0.159 62.841 63.100 -0.167 0.000 0.776 356 P CB 0.538 32.151 31.700 -0.145 0.000 0.876 357 R N 1.942 122.261 120.500 -0.300 0.000 2.514 357 R HA 0.451 4.791 4.340 0.000 0.000 0.301 357 R C 0.129 176.231 176.300 -0.330 0.000 0.962 357 R CA -0.691 55.230 56.100 -0.299 0.000 0.882 357 R CB 1.150 31.377 30.300 -0.122 0.000 1.143 357 R HN 0.632 nan 8.270 nan 0.000 0.452 358 H N 1.250 120.324 119.070 0.007 0.000 2.630 358 H HA 0.320 4.877 4.556 0.000 0.000 0.343 358 H C -2.121 173.209 175.328 0.005 0.000 1.232 358 H CA -2.583 53.469 56.048 0.006 0.000 1.294 358 H CB 0.677 30.442 29.762 0.006 0.000 1.746 358 H HN 0.270 nan 8.280 nan 0.000 0.593 359 P HA 0.134 nan 4.420 nan 0.000 0.264 359 P C 0.537 177.874 177.300 0.062 0.000 1.229 359 P CA 0.864 64.008 63.100 0.073 0.000 0.780 359 P CB 0.021 31.753 31.700 0.054 0.000 0.808 360 G N 1.938 110.764 108.800 0.043 0.000 2.145 360 G HA2 -0.150 3.810 3.960 0.000 0.000 0.176 360 G HA3 -0.150 3.810 3.960 0.000 0.000 0.176 360 G C -0.431 174.489 174.900 0.033 0.000 1.013 360 G CA -0.683 44.436 45.100 0.032 0.000 0.689 360 G HN 0.434 nan 8.290 nan 0.000 0.506 361 D N 1.162 121.581 120.400 0.031 0.000 2.264 361 D HA 0.526 5.166 4.640 0.000 0.000 0.250 361 D C -1.263 175.042 176.300 0.010 0.000 1.113 361 D CA -0.930 53.084 54.000 0.022 0.000 0.871 361 D CB 1.250 42.055 40.800 0.009 0.000 1.167 361 D HN 0.121 nan 8.370 nan 0.000 0.447 362 P HA 0.019 nan 4.420 nan 0.000 0.272 362 P C 0.786 178.085 177.300 -0.002 0.000 1.243 362 P CA -0.184 62.917 63.100 0.001 0.000 0.803 362 P CB 0.807 32.506 31.700 -0.001 0.000 0.974 363 E N -0.087 120.111 120.200 -0.004 0.000 2.216 363 E HA -0.057 4.293 4.350 0.000 0.000 0.192 363 E C 0.788 177.385 176.600 -0.004 0.000 0.988 363 E CA 0.809 57.206 56.400 -0.004 0.000 0.834 363 E CB 0.003 29.701 29.700 -0.004 0.000 0.772 363 E HN 0.490 nan 8.360 nan 0.000 0.479 364 R N 0.219 120.716 120.500 -0.005 0.000 2.621 364 R HA 0.490 4.830 4.340 0.000 0.000 0.292 364 R C -0.843 175.453 176.300 -0.006 0.000 0.969 364 R CA -0.586 55.511 56.100 -0.005 0.000 0.887 364 R CB 0.974 31.269 30.300 -0.008 0.000 1.180 364 R HN -0.180 nan 8.270 nan 0.000 0.450 365 L N 4.067 125.290 121.223 0.000 0.000 2.305 365 L HA 0.434 4.774 4.340 0.000 0.000 0.281 365 L C -1.953 174.915 176.870 -0.004 0.000 1.085 365 L CA -2.353 52.489 54.840 0.004 0.000 0.813 365 L CB 1.258 43.326 42.059 0.015 0.000 1.157 365 L HN 0.477 nan 8.230 nan 0.000 0.436 366 P HA 0.002 nan 4.420 nan 0.000 0.266 366 P C 0.156 177.439 177.300 -0.028 0.000 1.193 366 P CA -0.080 62.998 63.100 -0.037 0.000 0.770 366 P CB 0.547 32.231 31.700 -0.027 0.000 0.836 367 K N 1.805 122.146 120.400 -0.098 0.000 2.152 367 K HA -0.210 4.110 4.320 0.000 0.000 0.206 367 K C 1.515 178.161 176.600 0.077 0.000 1.048 367 K CA 1.744 57.981 56.287 -0.083 0.000 0.933 367 K CB -0.149 32.074 32.500 -0.462 0.000 0.721 367 K HN 0.493 nan 8.250 nan 0.000 0.447 368 E N 0.641 120.855 120.200 0.022 0.000 2.085 368 E HA -0.158 4.192 4.350 0.000 0.000 0.194 368 E C 2.008 178.651 176.600 0.071 0.000 0.994 368 E CA 1.155 57.588 56.400 0.054 0.000 0.801 368 E CB -0.368 29.346 29.700 0.022 0.000 0.743 368 E HN 0.018 nan 8.360 nan 0.000 0.453 369 V N 0.985 120.932 119.914 0.056 0.000 2.427 369 V HA -0.208 3.912 4.120 0.000 0.000 0.248 369 V C 2.195 178.334 176.094 0.075 0.000 1.051 369 V CA 1.362 63.698 62.300 0.060 0.000 1.048 369 V CB -0.536 31.315 31.823 0.047 0.000 0.666 369 V HN 0.233 nan 8.190 nan 0.000 0.456 370 L N -0.724 120.557 121.223 0.097 0.000 2.046 370 L HA -0.175 4.165 4.340 0.000 0.000 0.208 370 L C 2.434 179.362 176.870 0.097 0.000 1.077 370 L CA 1.548 56.454 54.840 0.109 0.000 0.747 370 L CB -0.585 41.584 42.059 0.183 0.000 0.896 370 L HN 0.287 nan 8.230 nan 0.000 0.432 371 L N -0.138 121.164 121.223 0.131 0.000 2.027 371 L HA -0.220 4.120 4.340 0.000 0.000 0.206 371 L C 2.769 179.680 176.870 0.069 0.000 1.074 371 L CA 1.301 56.199 54.840 0.096 0.000 0.745 371 L CB -0.561 41.583 42.059 0.141 0.000 0.898 371 L HN 0.277 nan 8.230 nan 0.000 0.433 372 K N 0.743 121.187 120.400 0.072 0.000 2.001 372 K HA -0.244 4.076 4.320 0.000 0.000 0.214 372 K C 2.289 178.923 176.600 0.056 0.000 1.050 372 K CA 1.835 58.158 56.287 0.059 0.000 0.934 372 K CB -0.102 32.433 32.500 0.058 0.000 0.718 372 K HN 0.199 nan 8.250 nan 0.000 0.443 373 R N 0.090 120.627 120.500 0.062 0.000 2.081 373 R HA -0.093 4.247 4.340 0.000 0.000 0.235 373 R C 2.547 178.875 176.300 0.046 0.000 1.131 373 R CA 1.157 57.295 56.100 0.064 0.000 0.960 373 R CB -0.518 29.825 30.300 0.072 0.000 0.856 373 R HN 0.340 nan 8.270 nan 0.000 0.436 374 A N 1.740 124.581 122.820 0.034 0.000 1.873 374 A HA -0.241 4.079 4.320 0.000 0.000 0.218 374 A C 2.456 180.055 177.584 0.024 0.000 1.193 374 A CA 2.107 54.154 52.037 0.017 0.000 0.629 374 A CB -0.948 18.050 19.000 -0.003 0.000 0.826 374 A HN 0.427 nan 8.150 nan 0.000 0.447 375 A N -0.173 122.665 122.820 0.031 0.000 1.883 375 A HA -0.220 4.100 4.320 0.000 0.000 0.217 375 A C 1.770 179.380 177.584 0.043 0.000 1.186 375 A CA 2.079 54.138 52.037 0.036 0.000 0.624 375 A CB -0.763 18.259 19.000 0.035 0.000 0.822 375 A HN 0.500 nan 8.150 nan 0.000 0.444 376 D N 0.122 120.547 120.400 0.042 0.000 2.123 376 D HA -0.132 4.508 4.640 0.000 0.000 0.196 376 D C 1.907 178.237 176.300 0.050 0.000 0.992 376 D CA 1.204 55.230 54.000 0.044 0.000 0.833 376 D CB -0.402 40.425 40.800 0.045 0.000 0.954 376 D HN 0.484 nan 8.370 nan 0.000 0.455 377 L N 0.178 121.429 121.223 0.048 0.000 2.109 377 L HA -0.095 4.245 4.340 0.000 0.000 0.207 377 L C 2.448 179.349 176.870 0.052 0.000 1.086 377 L CA 0.448 55.314 54.840 0.044 0.000 0.760 377 L CB -0.284 41.794 42.059 0.032 0.000 0.910 377 L HN -0.058 nan 8.230 nan 0.000 0.437 378 V N -0.341 119.608 119.914 0.057 0.000 2.427 378 V HA -0.241 3.879 4.120 0.000 0.000 0.248 378 V C 2.412 178.612 176.094 0.177 0.000 1.051 378 V CA 1.645 63.993 62.300 0.080 0.000 1.048 378 V CB -0.370 31.495 31.823 0.070 0.000 0.666 378 V HN 0.453 nan 8.190 nan 0.000 0.456 379 E N 0.152 120.445 120.200 0.154 0.000 2.107 379 E HA -0.128 4.222 4.350 0.000 0.000 0.191 379 E C 2.278 178.998 176.600 0.199 0.000 0.982 379 E CA 1.038 57.544 56.400 0.176 0.000 0.809 379 E CB -0.134 29.595 29.700 0.047 0.000 0.756 379 E HN 0.562 nan 8.360 nan 0.000 0.459 380 A N 0.912 123.805 122.820 0.122 0.000 2.070 380 A HA -0.095 4.225 4.320 0.000 0.000 0.220 380 A C 1.946 179.594 177.584 0.107 0.000 1.159 380 A CA 0.654 52.749 52.037 0.096 0.000 0.656 380 A CB -0.413 18.623 19.000 0.060 0.000 0.800 380 A HN 0.242 nan 8.150 nan 0.000 0.453 381 L N -1.110 120.178 121.223 0.108 0.000 2.650 381 L HA 0.021 4.361 4.340 0.000 0.000 0.235 381 L C 0.074 176.936 176.870 -0.013 0.000 1.149 381 L CA -0.129 54.727 54.840 0.027 0.000 0.887 381 L CB -0.575 41.463 42.059 -0.034 0.000 1.021 381 L HN 0.377 nan 8.230 nan 0.000 0.441 382 Y N -0.339 119.960 120.300 -0.001 0.000 2.304 382 Y HA 0.376 4.926 4.550 0.000 0.000 0.327 382 Y C 1.522 177.421 175.900 -0.001 0.000 1.209 382 Y CA 0.764 58.863 58.100 -0.002 0.000 1.299 382 Y CB 1.428 39.887 38.460 -0.002 0.000 1.249 382 Y HN 0.145 nan 8.280 nan 0.000 0.519 383 G N 1.678 110.549 108.800 0.118 0.000 2.245 383 G HA2 -0.362 3.598 3.960 0.000 0.000 0.264 383 G HA3 -0.362 3.598 3.960 0.000 0.000 0.264 383 G C 0.180 175.093 174.900 0.021 0.000 0.985 383 G CA 0.391 45.533 45.100 0.070 0.000 0.625 383 G HN 0.494 nan 8.290 nan 0.000 0.536 384 M N 0.000 119.600 119.600 -0.000 0.000 2.572 384 M HA 0.000 4.480 4.480 0.000 0.000 0.227 384 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 384 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 384 M HN 0.000 nan 8.290 nan 0.000 0.411