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 3dqw_1_D DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VIEYMSKGSL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLIEDNEX TARQGAKFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.648 176.600 0.080 0.000 0.988 257 K CA 0.000 56.328 56.287 0.068 0.000 0.838 257 K CB 0.000 32.541 32.500 0.068 0.000 1.064 258 D N 0.761 121.230 120.400 0.115 0.000 2.398 258 D HA 0.216 4.856 4.640 0.000 0.000 0.264 258 D C 0.883 177.244 176.300 0.101 0.000 1.263 258 D CA -0.257 53.820 54.000 0.128 0.000 1.037 258 D CB 0.343 41.276 40.800 0.223 0.000 1.101 258 D HN 0.438 nan 8.370 nan 0.000 0.551 259 A N -1.450 121.380 122.820 0.018 0.000 2.235 259 A HA 0.060 4.380 4.320 0.000 0.000 0.208 259 A C 1.491 178.998 177.584 -0.128 0.000 1.172 259 A CA -0.025 51.954 52.037 -0.097 0.000 0.786 259 A CB -1.037 17.838 19.000 -0.209 0.000 0.804 259 A HN 0.632 nan 8.150 nan 0.000 0.479 260 W N 0.070 121.393 121.300 0.039 0.000 2.658 260 W HA 0.196 4.856 4.660 0.000 0.000 0.263 260 W C 0.854 177.388 176.519 0.025 0.000 1.274 260 W CA 0.180 57.543 57.345 0.031 0.000 1.343 260 W CB 0.179 29.646 29.460 0.012 0.000 1.106 260 W HN 0.234 nan 8.180 nan 0.000 0.615 261 E N 1.784 122.120 120.200 0.226 0.000 2.376 261 E HA 0.191 4.541 4.350 0.000 0.000 0.266 261 E C -0.076 176.603 176.600 0.133 0.000 1.009 261 E CA 0.072 56.565 56.400 0.155 0.000 0.902 261 E CB 0.151 29.924 29.700 0.122 0.000 0.972 261 E HN 0.208 nan 8.360 nan 0.000 0.439 262 I N 0.710 121.349 120.570 0.116 0.000 3.002 262 I HA 0.705 4.875 4.170 0.000 0.000 0.310 262 I C -2.389 173.793 176.117 0.108 0.000 1.087 262 I CA -2.998 58.385 61.300 0.138 0.000 1.017 262 I CB 2.041 40.144 38.000 0.171 0.000 1.226 262 I HN 0.298 nan 8.210 nan 0.000 0.443 263 P HA 0.368 nan 4.420 nan 0.000 0.275 263 P C -0.314 177.022 177.300 0.061 0.000 1.227 263 P CA -0.420 62.728 63.100 0.080 0.000 0.781 263 P CB 0.818 32.563 31.700 0.074 0.000 0.906 264 R N 1.324 121.847 120.500 0.038 0.000 2.120 264 R HA -0.145 4.195 4.340 0.000 0.000 0.234 264 R C 1.453 177.736 176.300 -0.028 0.000 1.123 264 R CA 1.394 57.488 56.100 -0.010 0.000 0.975 264 R CB -0.458 29.855 30.300 0.021 0.000 0.866 264 R HN 0.550 nan 8.270 nan 0.000 0.446 265 E N 0.169 120.373 120.200 0.006 0.000 2.409 265 E HA -0.125 4.225 4.350 0.000 0.000 0.198 265 E C 1.515 178.129 176.600 0.023 0.000 1.024 265 E CA 1.295 57.698 56.400 0.005 0.000 0.861 265 E CB -0.034 29.674 29.700 0.012 0.000 0.788 265 E HN 0.331 nan 8.360 nan 0.000 0.521 266 S N -0.189 115.548 115.700 0.063 0.000 2.558 266 S HA 0.097 4.567 4.470 0.000 0.000 0.217 266 S C 0.543 175.251 174.600 0.180 0.000 0.975 266 S CA -0.247 58.036 58.200 0.137 0.000 0.912 266 S CB 0.020 63.367 63.200 0.244 0.000 0.776 266 S HN 0.086 nan 8.310 nan 0.000 0.526 267 L N 1.612 122.862 121.223 0.046 0.000 2.322 267 L HA 0.608 4.948 4.340 0.000 0.000 0.281 267 L C -0.007 176.816 176.870 -0.079 0.000 1.014 267 L CA -0.677 54.145 54.840 -0.030 0.000 0.815 267 L CB 1.793 43.715 42.059 -0.227 0.000 1.247 267 L HN 0.099 nan 8.230 nan 0.000 0.421 268 R N 2.771 123.246 120.500 -0.042 0.000 2.476 268 R HA 0.518 4.858 4.340 0.000 0.000 0.305 268 R C -1.496 174.776 176.300 -0.047 0.000 0.965 268 R CA -0.759 55.309 56.100 -0.052 0.000 0.867 268 R CB 1.450 31.745 30.300 -0.008 0.000 1.176 268 R HN 0.367 nan 8.270 nan 0.000 0.447 269 L N 3.850 125.007 121.223 -0.109 0.000 2.260 269 L HA 0.278 4.618 4.340 0.000 0.000 0.289 269 L C 0.839 177.754 176.870 0.076 0.000 1.057 269 L CA 0.553 55.349 54.840 -0.073 0.000 0.811 269 L CB 1.364 43.165 42.059 -0.429 0.000 1.184 269 L HN 0.738 nan 8.230 nan 0.000 0.429 270 E N 1.798 122.140 120.200 0.237 0.000 2.175 270 E HA 0.223 4.573 4.350 0.000 0.000 0.195 270 E C -0.511 176.290 176.600 0.335 0.000 0.934 270 E CA 0.323 56.858 56.400 0.224 0.000 0.870 270 E CB 0.758 30.526 29.700 0.114 0.000 0.838 270 E HN 0.288 nan 8.360 nan 0.000 0.474 271 V N 1.964 122.082 119.914 0.339 0.000 2.623 271 V HA 0.152 4.272 4.120 0.000 0.000 0.304 271 V C -0.604 175.372 176.094 -0.197 0.000 1.054 271 V CA -1.064 61.297 62.300 0.102 0.000 0.882 271 V CB 1.981 33.819 31.823 0.025 0.000 1.002 271 V HN 0.046 nan 8.190 nan 0.000 0.424 272 K N 3.775 123.668 120.400 -0.844 0.000 2.416 272 K HA 0.328 4.648 4.320 0.000 0.000 0.283 272 K C 0.230 176.523 176.600 -0.511 0.000 1.037 272 K CA -0.128 55.397 56.287 -1.270 0.000 0.995 272 K CB 0.704 32.379 32.500 -1.376 0.000 0.938 272 K HN 0.667 nan 8.250 nan 0.000 0.475 273 L N 2.692 123.704 121.223 -0.352 0.000 2.286 273 L HA 0.251 4.591 4.340 0.000 0.000 0.203 273 L C 1.176 177.977 176.870 -0.116 0.000 1.068 273 L CA 0.456 55.217 54.840 -0.132 0.000 0.811 273 L CB 0.339 42.395 42.059 -0.004 0.000 0.989 273 L HN 0.901 nan 8.230 nan 0.000 0.467 274 G N -0.748 107.972 108.800 -0.134 0.000 2.488 274 G HA2 0.512 4.472 3.960 0.000 0.000 0.301 274 G HA3 0.512 4.472 3.960 0.000 0.000 0.301 274 G C -2.033 172.831 174.900 -0.059 0.000 1.339 274 G CA -0.287 44.765 45.100 -0.081 0.000 0.803 274 G HN 0.088 nan 8.290 nan 0.000 0.482 275 Q N -1.816 117.972 119.800 -0.020 0.000 2.782 275 Q HA 0.730 5.070 4.340 0.000 0.000 0.308 275 Q C -0.431 175.579 176.000 0.016 0.000 0.883 275 Q CA -0.588 55.225 55.803 0.016 0.000 0.755 275 Q CB 1.283 30.028 28.738 0.010 0.000 1.454 275 Q HN 1.753 nan 8.270 nan 0.000 0.452 276 G N -0.749 108.068 108.800 0.027 0.000 2.846 276 G HA2 0.396 4.356 3.960 0.000 0.000 0.299 276 G HA3 0.396 4.356 3.960 0.000 0.000 0.299 276 G C 0.339 175.196 174.900 -0.072 0.000 1.242 276 G CA -0.131 44.964 45.100 -0.010 0.000 0.800 276 G HN 1.192 nan 8.290 nan 0.000 0.538 277 C N -1.680 117.488 119.300 -0.219 0.000 2.481 277 C HA 0.368 4.828 4.460 0.000 0.000 0.275 277 C C 1.852 176.573 174.990 -0.448 0.000 1.419 277 C CA 0.351 59.122 59.018 -0.411 0.000 1.773 277 C CB -1.542 25.805 27.740 -0.655 0.000 1.862 277 C HN 0.311 nan 8.230 nan 0.000 0.530 278 F N 1.707 121.678 119.950 0.034 0.000 2.704 278 F HA 0.521 5.048 4.527 -0.000 0.000 0.304 278 F C 1.506 177.340 175.800 0.056 0.000 1.094 278 F CA 0.558 58.588 58.000 0.050 0.000 1.275 278 F CB -0.035 39.024 39.000 0.098 0.000 1.073 278 F HN 0.546 nan 8.300 nan 0.000 0.586 279 G N -0.417 108.503 108.800 0.200 0.000 2.360 279 G HA2 0.408 4.368 3.960 0.000 0.000 0.276 279 G HA3 0.408 4.368 3.960 0.000 0.000 0.276 279 G C -1.544 173.460 174.900 0.173 0.000 1.256 279 G CA -0.846 44.353 45.100 0.166 0.000 0.890 279 G HN 0.000 nan 8.290 nan 0.000 0.486 280 E N -1.676 118.662 120.200 0.231 0.000 2.433 280 E HA 0.648 4.998 4.350 0.000 0.000 0.273 280 E C -1.425 175.358 176.600 0.305 0.000 0.950 280 E CA -0.933 55.611 56.400 0.241 0.000 0.796 280 E CB 3.095 33.001 29.700 0.344 0.000 1.330 280 E HN 0.342 nan 8.360 nan 0.000 0.455 281 V N 1.167 121.194 119.914 0.188 0.000 2.540 281 V HA 0.418 4.538 4.120 0.000 0.000 0.302 281 V C -1.425 174.749 176.094 0.133 0.000 1.035 281 V CA -0.768 61.664 62.300 0.220 0.000 0.873 281 V CB 0.927 32.826 31.823 0.127 0.000 0.992 281 V HN 0.582 nan 8.190 nan 0.000 0.428 282 W N 3.704 125.064 121.300 0.101 0.000 2.702 282 W HA 0.659 5.319 4.660 0.000 0.000 0.331 282 W C 0.086 176.648 176.519 0.072 0.000 1.049 282 W CA -0.707 56.687 57.345 0.082 0.000 1.230 282 W CB 1.927 31.434 29.460 0.077 0.000 1.408 282 W HN 0.392 nan 8.180 nan 0.000 0.492 283 M N 3.294 123.031 119.600 0.228 0.000 2.217 283 M HA 0.561 5.041 4.480 0.000 0.000 0.354 283 M C 0.337 176.720 176.300 0.137 0.000 1.225 283 M CA 0.816 56.179 55.300 0.104 0.000 1.137 283 M CB 0.189 32.766 32.600 -0.038 0.000 1.576 283 M HN 0.659 nan 8.290 nan 0.000 0.461 284 G N 2.498 111.342 108.800 0.074 0.000 2.682 284 G HA2 0.595 4.555 3.960 0.000 0.000 0.303 284 G HA3 0.595 4.555 3.960 0.000 0.000 0.303 284 G C -1.716 173.221 174.900 0.062 0.000 1.341 284 G CA -0.495 44.652 45.100 0.078 0.000 0.784 284 G HN 0.552 nan 8.290 nan 0.000 0.497 285 T N 0.049 114.650 114.554 0.078 0.000 2.863 285 T HA 0.503 4.853 4.350 0.000 0.000 0.285 285 T C -1.771 173.050 174.700 0.203 0.000 1.009 285 T CA -0.165 62.003 62.100 0.112 0.000 0.989 285 T CB 1.960 70.864 68.868 0.061 0.000 1.004 285 T HN 0.526 nan 8.240 nan 0.000 0.455 286 W N 3.676 124.985 121.300 0.014 0.000 2.532 286 W HA 0.443 5.104 4.660 0.000 0.000 0.321 286 W C -0.042 176.475 176.519 -0.002 0.000 1.037 286 W CA -1.298 56.056 57.345 0.014 0.000 1.220 286 W CB -0.052 29.442 29.460 0.058 0.000 1.361 286 W HN 0.764 nan 8.180 nan 0.000 0.468 287 N N 3.514 122.188 118.700 -0.043 0.000 2.741 287 N HA -0.202 4.538 4.740 0.000 0.000 0.251 287 N C 1.077 176.515 175.510 -0.120 0.000 1.112 287 N CA 2.221 55.145 53.050 -0.210 0.000 0.750 287 N CB -1.461 36.705 38.487 -0.535 0.000 1.119 287 N HN 1.356 nan 8.380 nan 0.000 0.561 288 G N -1.726 107.054 108.800 -0.035 0.000 2.196 288 G HA2 -0.361 3.599 3.960 0.000 0.000 0.268 288 G HA3 -0.361 3.599 3.960 0.000 0.000 0.268 288 G C 0.601 175.479 174.900 -0.037 0.000 0.975 288 G CA 1.696 46.781 45.100 -0.025 0.000 0.648 288 G HN 0.782 nan 8.290 nan 0.000 0.538 289 T N -0.984 113.534 114.554 -0.061 0.000 3.186 289 T HA 0.419 4.769 4.350 0.000 0.000 0.292 289 T C 0.236 174.908 174.700 -0.047 0.000 0.915 289 T CA 1.355 63.416 62.100 -0.065 0.000 0.902 289 T CB 0.474 69.278 68.868 -0.106 0.000 1.192 289 T HN 0.372 nan 8.240 nan 0.000 0.563 290 T N 2.114 116.664 114.554 -0.006 0.000 2.890 290 T HA 0.453 4.803 4.350 0.000 0.000 0.295 290 T C -0.622 174.174 174.700 0.160 0.000 0.993 290 T CA -0.586 61.555 62.100 0.068 0.000 0.979 290 T CB 2.046 70.950 68.868 0.060 0.000 0.967 290 T HN 0.160 nan 8.240 nan 0.000 0.441 291 R N 2.878 123.455 120.500 0.129 0.000 2.442 291 R HA 0.523 4.863 4.340 0.000 0.000 0.291 291 R C -0.262 176.161 176.300 0.206 0.000 1.069 291 R CA -0.171 55.979 56.100 0.083 0.000 1.022 291 R CB 0.178 30.458 30.300 -0.032 0.000 0.976 291 R HN 0.555 nan 8.270 nan 0.000 0.443 292 V N 0.212 120.221 119.914 0.159 0.000 3.159 292 V HA 0.845 4.965 4.120 0.000 0.000 0.308 292 V C -1.009 175.182 176.094 0.161 0.000 1.190 292 V CA -1.091 61.348 62.300 0.232 0.000 1.037 292 V CB 1.795 33.787 31.823 0.282 0.000 1.060 292 V HN 0.872 nan 8.190 nan 0.000 0.437 293 A N 2.387 125.315 122.820 0.180 0.000 2.312 293 A HA 0.922 5.242 4.320 0.000 0.000 0.326 293 A C -0.555 177.109 177.584 0.133 0.000 1.172 293 A CA -0.683 51.466 52.037 0.186 0.000 0.821 293 A CB 0.570 19.681 19.000 0.186 0.000 1.166 293 A HN 0.952 nan 8.150 nan 0.000 0.493 294 I N 2.287 122.971 120.570 0.191 0.000 2.439 294 I HA 0.257 4.427 4.170 0.000 0.000 0.285 294 I C -0.313 175.977 176.117 0.289 0.000 1.021 294 I CA -0.397 61.025 61.300 0.202 0.000 1.091 294 I CB 1.980 40.087 38.000 0.178 0.000 1.242 294 I HN 0.605 nan 8.210 nan 0.000 0.439 295 K N 4.834 125.394 120.400 0.267 0.000 2.201 295 K HA 0.494 4.814 4.320 0.000 0.000 0.278 295 K C 0.014 176.885 176.600 0.452 0.000 1.027 295 K CA -0.492 55.994 56.287 0.331 0.000 0.909 295 K CB 1.675 34.306 32.500 0.219 0.000 1.062 295 K HN 0.664 nan 8.250 nan 0.000 0.465 296 T N -0.376 114.403 114.554 0.376 0.000 2.950 296 T HA 0.517 4.867 4.350 0.000 0.000 0.288 296 T C -0.701 173.896 174.700 -0.173 0.000 1.035 296 T CA -1.047 61.101 62.100 0.079 0.000 1.028 296 T CB 1.115 70.020 68.868 0.061 0.000 1.109 296 T HN 0.311 nan 8.240 nan 0.000 0.514 297 L N 1.204 122.036 121.223 -0.652 0.000 2.305 297 L HA 0.554 4.894 4.340 0.000 0.000 0.284 297 L C 0.054 176.725 176.870 -0.333 0.000 1.013 297 L CA -0.684 53.682 54.840 -0.790 0.000 0.819 297 L CB 1.191 42.467 42.059 -1.306 0.000 1.227 297 L HN 0.848 nan 8.230 nan 0.000 0.417 298 K N 7.814 128.131 120.400 -0.139 0.000 2.315 298 K HA 0.309 4.628 4.320 0.000 0.000 0.291 298 K C -2.232 174.326 176.600 -0.070 0.000 1.074 298 K CA -1.627 54.621 56.287 -0.065 0.000 0.936 298 K CB 0.451 32.950 32.500 -0.001 0.000 1.049 298 K HN 0.446 nan 8.250 nan 0.000 0.471 299 P HA -0.057 nan 4.420 nan 0.000 0.264 299 P C 0.568 177.846 177.300 -0.037 0.000 1.183 299 P CA 0.923 63.974 63.100 -0.081 0.000 0.763 299 P CB 0.887 32.541 31.700 -0.078 0.000 0.807 300 G N 2.762 111.548 108.800 -0.023 0.000 2.299 300 G HA2 -0.323 3.637 3.960 0.000 0.000 0.237 300 G HA3 -0.323 3.637 3.960 0.000 0.000 0.237 300 G C 1.022 175.943 174.900 0.036 0.000 1.027 300 G CA 0.604 45.705 45.100 0.000 0.000 0.619 300 G HN 0.689 nan 8.290 nan 0.000 0.513 301 T N -2.243 112.351 114.554 0.067 0.000 3.067 301 T HA 0.590 4.940 4.350 0.000 0.000 0.261 301 T C 0.834 175.720 174.700 0.309 0.000 1.110 301 T CA 1.595 63.790 62.100 0.159 0.000 1.113 301 T CB 0.370 69.321 68.868 0.139 0.000 0.917 301 T HN 0.901 nan 8.240 nan 0.000 0.499 302 M N 1.647 121.349 119.600 0.171 0.000 2.490 302 M HA 0.360 4.840 4.480 0.000 0.000 0.286 302 M C -1.227 175.086 176.300 0.022 0.000 1.185 302 M CA -0.625 54.724 55.300 0.082 0.000 0.912 302 M CB 2.260 34.860 32.600 0.000 0.000 1.744 302 M HN 0.224 nan 8.290 nan 0.000 0.494 303 S N 2.850 118.552 115.700 0.003 0.000 2.572 303 S HA 0.339 4.809 4.470 0.000 0.000 0.279 303 S C -2.325 172.282 174.600 0.012 0.000 1.341 303 S CA -0.762 57.437 58.200 -0.002 0.000 1.043 303 S CB 0.541 63.739 63.200 -0.004 0.000 0.887 303 S HN 0.560 nan 8.310 nan 0.000 0.516 304 P HA -0.112 nan 4.420 nan 0.000 0.216 304 P C 1.099 178.438 177.300 0.065 0.000 1.150 304 P CA 1.302 64.414 63.100 0.021 0.000 0.843 304 P CB 0.019 31.713 31.700 -0.010 0.000 0.787 305 E N -0.483 119.734 120.200 0.028 0.000 2.077 305 E HA -0.144 4.206 4.350 0.000 0.000 0.193 305 E C 2.149 178.752 176.600 0.005 0.000 0.989 305 E CA 1.609 58.018 56.400 0.015 0.000 0.800 305 E CB -1.095 28.605 29.700 0.001 0.000 0.746 305 E HN 0.150 nan 8.360 nan 0.000 0.452 306 A N 0.150 122.969 122.820 -0.002 0.000 1.898 306 A HA -0.148 4.172 4.320 0.000 0.000 0.216 306 A C 2.092 179.650 177.584 -0.043 0.000 1.181 306 A CA 1.159 53.170 52.037 -0.045 0.000 0.620 306 A CB -0.799 18.153 19.000 -0.080 0.000 0.819 306 A HN 0.345 nan 8.150 nan 0.000 0.442 307 F N 0.478 120.347 119.950 -0.135 0.000 2.134 307 F HA -0.104 4.423 4.527 0.000 0.000 0.299 307 F C 1.741 177.480 175.800 -0.101 0.000 1.097 307 F CA 1.628 59.551 58.000 -0.128 0.000 1.264 307 F CB -0.127 38.813 39.000 -0.099 0.000 1.001 307 F HN 0.122 nan 8.300 nan 0.000 0.479 308 L N -0.123 121.101 121.223 0.001 0.000 2.478 308 L HA -0.099 4.241 4.340 0.000 0.000 0.223 308 L C 2.238 179.025 176.870 -0.138 0.000 1.140 308 L CA 0.514 55.305 54.840 -0.080 0.000 0.842 308 L CB -0.584 41.485 42.059 0.016 0.000 0.953 308 L HN 0.192 nan 8.230 nan 0.000 0.452 309 Q N 0.937 120.663 119.800 -0.123 0.000 2.135 309 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 309 Q C 1.976 177.889 176.000 -0.145 0.000 0.981 309 Q CA 1.824 57.561 55.803 -0.110 0.000 0.856 309 Q CB -0.078 28.606 28.738 -0.090 0.000 0.902 309 Q HN 0.451 nan 8.270 nan 0.000 0.425 310 E N -1.061 119.013 120.200 -0.210 0.000 2.085 310 E HA -0.241 4.109 4.350 0.000 0.000 0.194 310 E C 1.689 178.152 176.600 -0.228 0.000 0.994 310 E CA 1.161 57.435 56.400 -0.209 0.000 0.801 310 E CB -0.215 29.308 29.700 -0.295 0.000 0.743 310 E HN 0.488 nan 8.360 nan 0.000 0.453 311 A N 0.469 123.128 122.820 -0.268 0.000 1.898 311 A HA -0.215 4.105 4.320 0.000 0.000 0.216 311 A C 2.079 179.470 177.584 -0.321 0.000 1.181 311 A CA 1.547 53.403 52.037 -0.301 0.000 0.620 311 A CB -0.517 18.322 19.000 -0.267 0.000 0.819 311 A HN 0.221 nan 8.150 nan 0.000 0.442 312 Q N -0.310 119.354 119.800 -0.228 0.000 2.061 312 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 312 Q C 2.037 177.927 176.000 -0.182 0.000 0.984 312 Q CA 1.994 57.687 55.803 -0.183 0.000 0.846 312 Q CB -0.559 28.121 28.738 -0.097 0.000 0.902 312 Q HN 0.386 nan 8.270 nan 0.000 0.421 313 V N 0.189 120.004 119.914 -0.165 0.000 2.332 313 V HA -0.313 3.807 4.120 0.000 0.000 0.248 313 V C 2.109 177.984 176.094 -0.364 0.000 1.055 313 V CA 2.065 64.241 62.300 -0.206 0.000 1.038 313 V CB -0.528 31.204 31.823 -0.152 0.000 0.651 313 V HN 0.474 nan 8.190 nan 0.000 0.450 314 M N -0.900 118.463 119.600 -0.395 0.000 2.374 314 M HA -0.145 4.335 4.480 0.000 0.000 0.264 314 M C 2.075 178.118 176.300 -0.428 0.000 1.067 314 M CA 1.476 56.500 55.300 -0.459 0.000 1.103 314 M CB -0.438 31.909 32.600 -0.422 0.000 1.402 314 M HN 0.244 nan 8.290 nan 0.000 0.444 315 K N -0.029 120.095 120.400 -0.460 0.000 2.283 315 K HA -0.067 4.253 4.320 0.000 0.000 0.202 315 K C 1.864 178.404 176.600 -0.100 0.000 1.048 315 K CA 0.674 56.717 56.287 -0.407 0.000 0.948 315 K CB 0.140 32.380 32.500 -0.433 0.000 0.742 315 K HN 0.144 nan 8.250 nan 0.000 0.458 316 K N 0.218 120.539 120.400 -0.131 0.000 2.313 316 K HA 0.172 4.492 4.320 0.000 0.000 0.197 316 K C 0.525 177.094 176.600 -0.051 0.000 1.061 316 K CA 0.351 56.612 56.287 -0.042 0.000 0.980 316 K CB 0.488 32.986 32.500 -0.004 0.000 0.888 316 K HN 0.075 nan 8.250 nan 0.000 0.502 317 L N 2.712 123.823 121.223 -0.185 0.000 2.257 317 L HA 0.335 4.675 4.340 0.000 0.000 0.290 317 L C 0.193 177.028 176.870 -0.058 0.000 1.044 317 L CA -0.610 54.186 54.840 -0.073 0.000 0.810 317 L CB 0.912 42.761 42.059 -0.350 0.000 1.193 317 L HN -0.117 nan 8.230 nan 0.000 0.425 318 R N 4.610 125.129 120.500 0.032 0.000 2.502 318 R HA 0.483 4.823 4.340 0.000 0.000 0.300 318 R C -1.849 174.257 176.300 -0.323 0.000 0.984 318 R CA -0.408 55.633 56.100 -0.099 0.000 0.882 318 R CB 1.400 31.702 30.300 0.003 0.000 1.180 318 R HN 0.729 nan 8.270 nan 0.000 0.444 319 H N 2.634 121.447 119.070 -0.429 0.000 3.068 319 H HA 0.045 4.601 4.556 0.000 0.000 0.342 319 H C 0.048 175.230 175.328 -0.244 0.000 1.284 319 H CA 0.065 55.807 56.048 -0.510 0.000 1.181 319 H CB 1.836 31.047 29.762 -0.918 0.000 1.898 319 H HN 0.764 nan 8.280 nan 0.000 0.540 320 E N 1.766 121.624 120.200 -0.570 0.000 2.265 320 E HA -0.099 4.251 4.350 0.000 0.000 0.196 320 E C 0.115 176.686 176.600 -0.048 0.000 0.996 320 E CA 0.861 57.105 56.400 -0.261 0.000 0.832 320 E CB 0.238 29.763 29.700 -0.291 0.000 0.756 320 E HN 0.172 nan 8.360 nan 0.000 0.491 321 K N 0.778 121.293 120.400 0.192 0.000 2.498 321 K HA 0.323 4.643 4.320 0.000 0.000 0.207 321 K C -0.256 176.428 176.600 0.141 0.000 1.033 321 K CA -0.010 56.384 56.287 0.178 0.000 1.138 321 K CB 0.771 33.393 32.500 0.204 0.000 0.860 321 K HN 0.200 nan 8.250 nan 0.000 0.490 322 L N 1.050 122.342 121.223 0.115 0.000 2.365 322 L HA 0.396 4.736 4.340 0.000 0.000 0.273 322 L C 0.171 177.058 176.870 0.029 0.000 1.000 322 L CA -1.296 53.601 54.840 0.095 0.000 0.819 322 L CB 2.124 44.204 42.059 0.035 0.000 1.284 322 L HN -0.304 nan 8.230 nan 0.000 0.418 323 V N 2.621 122.564 119.914 0.049 0.000 2.720 323 V HA -0.095 4.025 4.120 0.000 0.000 0.307 323 V C 0.411 176.461 176.094 -0.073 0.000 1.071 323 V CA 0.122 62.412 62.300 -0.017 0.000 1.199 323 V CB 0.457 32.276 31.823 -0.006 0.000 0.900 323 V HN 0.770 nan 8.190 nan 0.000 0.494 324 Q N 2.958 122.702 119.800 -0.094 0.000 2.267 324 Q HA 0.445 4.785 4.340 0.000 0.000 0.255 324 Q C -0.457 175.452 176.000 -0.151 0.000 0.923 324 Q CA -0.718 55.045 55.803 -0.066 0.000 0.925 324 Q CB 1.602 30.389 28.738 0.081 0.000 1.195 324 Q HN 0.605 nan 8.270 nan 0.000 0.417 325 L N 2.699 123.869 121.223 -0.090 0.000 2.367 325 L HA 0.048 4.388 4.340 0.000 0.000 0.275 325 L C -0.571 176.460 176.870 0.270 0.000 1.129 325 L CA 0.578 55.357 54.840 -0.101 0.000 0.839 325 L CB 0.235 42.088 42.059 -0.342 0.000 1.133 325 L HN 0.641 nan 8.230 nan 0.000 0.453 326 Y N 4.126 124.471 120.300 0.075 0.000 2.500 326 Y HA 0.651 5.201 4.550 0.000 0.000 0.284 326 Y C 0.894 176.852 175.900 0.097 0.000 1.118 326 Y CA -0.050 58.122 58.100 0.120 0.000 1.241 326 Y CB -0.160 38.268 38.460 -0.055 0.000 1.171 326 Y HN 0.701 nan 8.280 nan 0.000 0.540 327 A N -0.548 122.341 122.820 0.115 0.000 2.544 327 A HA 0.640 4.960 4.320 0.000 0.000 0.291 327 A C -1.698 175.886 177.584 -0.001 0.000 1.055 327 A CA -0.123 51.938 52.037 0.039 0.000 0.651 327 A CB 0.749 19.487 19.000 -0.436 0.000 1.296 327 A HN 0.182 nan 8.150 nan 0.000 0.431 328 V N -1.919 118.033 119.914 0.064 0.000 2.971 328 V HA 0.889 5.009 4.120 0.000 0.000 0.309 328 V C -1.147 175.004 176.094 0.093 0.000 1.130 328 V CA -0.779 61.557 62.300 0.060 0.000 0.964 328 V CB 1.591 33.440 31.823 0.043 0.000 1.029 328 V HN 1.177 nan 8.190 nan 0.000 0.427 329 V N 3.898 123.892 119.914 0.134 0.000 2.326 329 V HA 0.421 4.541 4.120 0.000 0.000 0.281 329 V C 0.961 177.130 176.094 0.124 0.000 1.015 329 V CA 0.503 62.896 62.300 0.155 0.000 0.823 329 V CB 1.191 33.176 31.823 0.270 0.000 1.009 329 V HN 1.148 nan 8.190 nan 0.000 0.436 330 S N 2.029 117.784 115.700 0.091 0.000 2.597 330 S HA 0.330 4.800 4.470 0.000 0.000 0.224 330 S C 0.163 174.790 174.600 0.045 0.000 0.955 330 S CA -0.329 57.912 58.200 0.069 0.000 0.933 330 S CB 0.125 63.361 63.200 0.061 0.000 0.788 330 S HN 0.699 nan 8.310 nan 0.000 0.488 331 E N 2.033 122.255 120.200 0.037 0.000 2.288 331 E HA 0.324 4.674 4.350 0.000 0.000 0.268 331 E C -0.828 175.762 176.600 -0.017 0.000 0.885 331 E CA -0.752 55.655 56.400 0.012 0.000 0.767 331 E CB 1.441 31.154 29.700 0.022 0.000 1.220 331 E HN 0.498 nan 8.360 nan 0.000 0.427 332 E N 3.258 123.429 120.200 -0.048 0.000 2.414 332 E HA 0.153 4.503 4.350 0.000 0.000 0.263 332 E C -1.858 174.711 176.600 -0.051 0.000 1.000 332 E CA -1.434 54.911 56.400 -0.092 0.000 0.914 332 E CB -0.141 29.502 29.700 -0.095 0.000 0.948 332 E HN 0.162 nan 8.360 nan 0.000 0.444 333 P HA 0.115 nan 4.420 nan 0.000 0.271 333 P C -0.514 176.590 177.300 -0.327 0.000 1.226 333 P CA 0.164 63.141 63.100 -0.205 0.000 0.765 333 P CB 0.542 32.167 31.700 -0.124 0.000 0.835 334 I N 3.932 124.221 120.570 -0.468 0.000 2.499 334 I HA 0.270 4.440 4.170 0.000 0.000 0.296 334 I C -0.069 175.682 176.117 -0.609 0.000 0.992 334 I CA -0.542 60.553 61.300 -0.341 0.000 1.297 334 I CB 0.547 38.431 38.000 -0.193 0.000 1.410 334 I HN 0.326 nan 8.210 nan 0.000 0.507 335 Y N 4.931 125.286 120.300 0.092 0.000 2.534 335 Y HA 0.573 5.123 4.550 -0.000 0.000 0.345 335 Y C -0.471 175.510 175.900 0.135 0.000 1.031 335 Y CA -0.747 57.427 58.100 0.124 0.000 1.022 335 Y CB 1.715 40.193 38.460 0.030 0.000 1.292 335 Y HN 0.232 nan 8.280 nan 0.000 0.459 336 I N 3.357 124.097 120.570 0.284 0.000 2.389 336 I HA 0.458 4.628 4.170 0.000 0.000 0.288 336 I C -1.088 175.056 176.117 0.045 0.000 0.999 336 I CA -1.012 60.337 61.300 0.081 0.000 1.129 336 I CB 1.487 39.448 38.000 -0.065 0.000 1.288 336 I HN 0.238 nan 8.210 nan 0.000 0.444 337 V N 7.303 127.196 119.914 -0.035 0.000 2.370 337 V HA 0.542 4.662 4.120 0.000 0.000 0.279 337 V C 0.104 176.123 176.094 -0.125 0.000 1.029 337 V CA -0.488 61.761 62.300 -0.085 0.000 0.870 337 V CB 1.349 33.030 31.823 -0.238 0.000 0.984 337 V HN 0.601 nan 8.190 nan 0.000 0.451 338 I N 0.211 120.683 120.570 -0.163 0.000 3.074 338 I HA 0.639 4.809 4.170 0.000 0.000 0.310 338 I C -0.014 175.776 176.117 -0.545 0.000 1.153 338 I CA -1.104 59.984 61.300 -0.353 0.000 0.993 338 I CB 2.105 39.982 38.000 -0.205 0.000 1.237 338 I HN 0.618 nan 8.210 nan 0.000 0.443 339 E N 2.160 121.851 120.200 -0.849 0.000 2.765 339 E HA -0.162 4.188 4.350 0.000 0.000 0.256 339 E C -1.499 175.028 176.600 -0.122 0.000 0.935 339 E CA 0.183 56.247 56.400 -0.560 0.000 0.954 339 E CB 0.350 29.858 29.700 -0.321 0.000 0.908 339 E HN 0.522 nan 8.360 nan 0.000 0.500 340 Y N 6.198 126.457 120.300 -0.068 0.000 2.393 340 Y HA 0.153 4.703 4.550 0.000 0.000 0.338 340 Y C -0.560 175.339 175.900 -0.001 0.000 1.029 340 Y CA -0.602 57.497 58.100 -0.001 0.000 1.239 340 Y CB 0.576 39.072 38.460 0.060 0.000 1.170 340 Y HN 0.424 nan 8.280 nan 0.000 0.515 341 M N 6.392 125.639 119.600 -0.588 0.000 2.047 341 M HA 0.143 4.623 4.480 0.000 0.000 0.342 341 M C 1.067 176.902 176.300 -0.776 0.000 1.058 341 M CA -0.255 54.732 55.300 -0.523 0.000 0.991 341 M CB 0.933 33.367 32.600 -0.277 0.000 1.474 341 M HN 0.838 nan 8.290 nan 0.000 0.419 342 S N 1.689 116.980 115.700 -0.681 0.000 2.474 342 S HA -0.065 4.405 4.470 0.000 0.000 0.235 342 S C 1.226 175.698 174.600 -0.213 0.000 0.997 342 S CA 0.867 58.766 58.200 -0.502 0.000 0.949 342 S CB 0.041 63.164 63.200 -0.129 0.000 0.766 342 S HN 0.510 nan 8.310 nan 0.000 0.517 343 K N 1.299 121.571 120.400 -0.214 0.000 2.358 343 K HA 0.447 4.767 4.320 0.000 0.000 0.197 343 K C 1.280 177.844 176.600 -0.060 0.000 1.025 343 K CA 0.348 56.569 56.287 -0.111 0.000 1.104 343 K CB 0.059 32.389 32.500 -0.284 0.000 0.855 343 K HN 0.500 nan 8.250 nan 0.000 0.531 344 G N 0.522 109.254 108.800 -0.113 0.000 2.562 344 G HA2 -0.309 3.651 3.960 0.000 0.000 0.250 344 G HA3 -0.309 3.651 3.960 0.000 0.000 0.250 344 G C -0.176 174.693 174.900 -0.052 0.000 1.269 344 G CA -0.100 44.965 45.100 -0.058 0.000 0.919 344 G HN 0.436 nan 8.290 nan 0.000 0.574 345 S N -0.380 115.314 115.700 -0.009 0.000 2.585 345 S HA 0.430 4.900 4.470 0.000 0.000 0.273 345 S C 1.560 176.182 174.600 0.036 0.000 1.339 345 S CA 0.392 58.589 58.200 -0.005 0.000 1.028 345 S CB 1.571 64.771 63.200 -0.001 0.000 0.906 345 S HN 1.972 nan 8.310 nan 0.000 0.528 346 L N 2.478 123.713 121.223 0.020 0.000 2.042 346 L HA -0.033 4.307 4.340 0.000 0.000 0.210 346 L C 2.083 179.031 176.870 0.128 0.000 1.076 346 L CA 1.754 56.639 54.840 0.076 0.000 0.749 346 L CB -1.262 40.818 42.059 0.035 0.000 0.893 346 L HN 0.850 nan 8.230 nan 0.000 0.432 347 L N -0.194 121.073 121.223 0.073 0.000 1.970 347 L HA -0.246 4.094 4.340 0.000 0.000 0.212 347 L C 2.194 179.106 176.870 0.070 0.000 1.071 347 L CA 2.188 57.069 54.840 0.068 0.000 0.751 347 L CB -1.130 40.954 42.059 0.042 0.000 0.889 347 L HN 0.353 nan 8.230 nan 0.000 0.432 348 D N -1.036 119.405 120.400 0.068 0.000 2.104 348 D HA -0.262 4.378 4.640 0.000 0.000 0.194 348 D C 2.082 178.427 176.300 0.076 0.000 0.994 348 D CA 1.642 55.676 54.000 0.057 0.000 0.830 348 D CB -0.475 40.356 40.800 0.052 0.000 0.959 348 D HN 0.401 nan 8.370 nan 0.000 0.452 349 F N 0.986 120.921 119.950 -0.025 0.000 2.161 349 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 349 F C 2.003 177.785 175.800 -0.029 0.000 1.089 349 F CA 0.809 58.792 58.000 -0.028 0.000 1.282 349 F CB -0.079 38.905 39.000 -0.027 0.000 1.010 349 F HN -0.106 nan 8.300 nan 0.000 0.485 350 L N 0.290 121.532 121.223 0.031 0.000 2.217 350 L HA -0.102 4.238 4.340 0.000 0.000 0.211 350 L C 2.029 178.830 176.870 -0.115 0.000 1.107 350 L CA 1.741 56.551 54.840 -0.050 0.000 0.783 350 L CB -0.808 41.282 42.059 0.051 0.000 0.919 350 L HN 0.071 nan 8.230 nan 0.000 0.442 351 K N -1.420 118.929 120.400 -0.085 0.000 2.323 351 K HA 0.180 4.500 4.320 0.000 0.000 0.197 351 K C 1.284 177.808 176.600 -0.128 0.000 1.043 351 K CA 0.361 56.599 56.287 -0.082 0.000 0.997 351 K CB -0.117 32.364 32.500 -0.032 0.000 0.807 351 K HN 0.328 nan 8.250 nan 0.000 0.497 352 G N 1.766 110.466 108.800 -0.167 0.000 2.527 352 G HA2 -0.163 3.797 3.960 0.000 0.000 0.279 352 G HA3 -0.163 3.797 3.960 0.000 0.000 0.279 352 G C 0.534 175.281 174.900 -0.255 0.000 1.374 352 G CA -0.027 44.964 45.100 -0.182 0.000 1.053 352 G HN 0.398 nan 8.290 nan 0.000 0.539 353 E N -1.401 118.653 120.200 -0.242 0.000 2.427 353 E HA -0.027 4.323 4.350 0.000 0.000 0.196 353 E C 1.779 178.088 176.600 -0.486 0.000 1.028 353 E CA 0.503 56.721 56.400 -0.303 0.000 0.864 353 E CB -0.034 29.549 29.700 -0.194 0.000 0.813 353 E HN 0.256 nan 8.360 nan 0.000 0.514 354 M N 0.843 120.160 119.600 -0.473 0.000 2.509 354 M HA 0.169 4.649 4.480 0.000 0.000 0.250 354 M C 2.037 178.005 176.300 -0.553 0.000 1.132 354 M CA 0.816 55.810 55.300 -0.511 0.000 1.080 354 M CB -0.168 32.163 32.600 -0.448 0.000 1.408 354 M HN 0.319 nan 8.290 nan 0.000 0.484 355 G N 0.689 109.159 108.800 -0.549 0.000 2.433 355 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 355 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 355 G C 1.714 176.473 174.900 -0.235 0.000 1.186 355 G CA 0.532 45.405 45.100 -0.378 0.000 0.779 355 G HN 0.266 nan 8.290 nan 0.000 0.543 356 K N 0.020 120.247 120.400 -0.287 0.000 2.281 356 K HA -0.059 4.261 4.320 0.000 0.000 0.203 356 K C 1.864 178.501 176.600 0.062 0.000 1.046 356 K CA 0.805 57.003 56.287 -0.147 0.000 0.938 356 K CB -0.322 32.067 32.500 -0.186 0.000 0.737 356 K HN 0.682 nan 8.250 nan 0.000 0.458 357 Y N 0.000 120.268 120.300 -0.053 0.000 2.482 357 Y HA 0.127 4.677 4.550 -0.000 0.000 0.270 357 Y C 0.764 176.658 175.900 -0.009 0.000 1.152 357 Y CA -0.796 57.288 58.100 -0.026 0.000 1.292 357 Y CB 0.328 38.773 38.460 -0.026 0.000 1.070 357 Y HN -0.173 nan 8.280 nan 0.000 0.528 358 L N 2.453 123.743 121.223 0.112 0.000 2.380 358 L HA 0.209 4.549 4.340 0.000 0.000 0.273 358 L C 0.128 177.051 176.870 0.089 0.000 1.138 358 L CA -0.125 54.769 54.840 0.090 0.000 0.832 358 L CB 0.347 42.441 42.059 0.058 0.000 1.124 358 L HN 0.102 nan 8.230 nan 0.000 0.454 359 R N 1.909 122.463 120.500 0.091 0.000 2.939 359 R HA 0.304 4.644 4.340 0.000 0.000 0.254 359 R C 0.703 177.059 176.300 0.092 0.000 1.123 359 R CA -1.055 55.108 56.100 0.105 0.000 1.020 359 R CB 0.588 30.961 30.300 0.121 0.000 1.206 359 R HN 0.373 nan 8.270 nan 0.000 0.491 360 L N 2.043 123.338 121.223 0.120 0.000 2.051 360 L HA -0.134 4.206 4.340 0.000 0.000 0.214 360 L C -0.952 175.973 176.870 0.091 0.000 1.076 360 L CA 2.265 57.151 54.840 0.076 0.000 0.758 360 L CB -1.200 40.851 42.059 -0.013 0.000 0.890 360 L HN 0.490 nan 8.230 nan 0.000 0.433 361 P HA -0.175 nan 4.420 nan 0.000 0.215 361 P C 1.471 178.763 177.300 -0.013 0.000 1.153 361 P CA 1.361 64.328 63.100 -0.222 0.000 0.853 361 P CB 0.039 31.480 31.700 -0.432 0.000 0.788 362 Q N -0.729 119.078 119.800 0.011 0.000 2.046 362 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 362 Q C 2.205 178.245 176.000 0.066 0.000 0.975 362 Q CA 1.295 57.127 55.803 0.048 0.000 0.836 362 Q CB -1.049 27.732 28.738 0.073 0.000 0.896 362 Q HN 0.209 nan 8.270 nan 0.000 0.428 363 L N -0.505 120.757 121.223 0.065 0.000 2.083 363 L HA -0.171 4.169 4.340 0.000 0.000 0.209 363 L C 2.153 179.040 176.870 0.028 0.000 1.083 363 L CA 0.690 55.560 54.840 0.049 0.000 0.752 363 L CB -0.469 41.611 42.059 0.034 0.000 0.899 363 L HN 0.116 nan 8.230 nan 0.000 0.433 364 V N -0.120 119.819 119.914 0.042 0.000 2.453 364 V HA -0.277 3.843 4.120 0.000 0.000 0.247 364 V C 2.141 178.270 176.094 0.058 0.000 1.048 364 V CA 2.018 64.322 62.300 0.006 0.000 1.049 364 V CB -0.382 31.436 31.823 -0.009 0.000 0.672 364 V HN 0.477 nan 8.190 nan 0.000 0.457 365 D N -0.280 120.175 120.400 0.092 0.000 2.144 365 D HA -0.210 4.430 4.640 0.000 0.000 0.199 365 D C 2.148 178.486 176.300 0.064 0.000 0.984 365 D CA 1.573 55.619 54.000 0.078 0.000 0.834 365 D CB -0.100 40.738 40.800 0.064 0.000 0.955 365 D HN 0.378 nan 8.370 nan 0.000 0.465 366 M N -0.012 119.622 119.600 0.056 0.000 2.132 366 M HA -0.072 4.408 4.480 0.000 0.000 0.263 366 M C 2.385 178.728 176.300 0.072 0.000 1.065 366 M CA 1.466 56.796 55.300 0.050 0.000 1.122 366 M CB -0.229 32.399 32.600 0.045 0.000 1.365 366 M HN 0.111 nan 8.290 nan 0.000 0.411 367 A N 0.511 123.373 122.820 0.072 0.000 1.908 367 A HA -0.086 4.234 4.320 0.000 0.000 0.218 367 A C 2.379 180.113 177.584 0.250 0.000 1.181 367 A CA 2.006 54.125 52.037 0.137 0.000 0.627 367 A CB -0.957 18.081 19.000 0.063 0.000 0.818 367 A HN 0.504 nan 8.150 nan 0.000 0.445 368 A N -0.813 122.098 122.820 0.151 0.000 1.930 368 A HA -0.175 4.145 4.320 0.000 0.000 0.217 368 A C 2.109 179.759 177.584 0.108 0.000 1.175 368 A CA 1.546 53.659 52.037 0.127 0.000 0.627 368 A CB -0.511 18.539 19.000 0.083 0.000 0.815 368 A HN 0.663 nan 8.150 nan 0.000 0.443 369 Q N -0.497 119.360 119.800 0.095 0.000 2.084 369 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 369 Q C 2.001 178.051 176.000 0.084 0.000 0.978 369 Q CA 1.598 57.448 55.803 0.079 0.000 0.844 369 Q CB -0.341 28.430 28.738 0.055 0.000 0.898 369 Q HN 0.743 nan 8.270 nan 0.000 0.426 370 I N 0.656 121.299 120.570 0.120 0.000 2.226 370 I HA -0.258 3.912 4.170 0.000 0.000 0.245 370 I C 2.410 178.568 176.117 0.069 0.000 1.100 370 I CA 0.935 62.314 61.300 0.131 0.000 1.374 370 I CB -0.371 37.773 38.000 0.241 0.000 1.057 370 I HN 0.149 nan 8.210 nan 0.000 0.413 371 A N -0.246 122.632 122.820 0.097 0.000 1.933 371 A HA -0.232 4.088 4.320 0.000 0.000 0.218 371 A C 2.490 180.010 177.584 -0.107 0.000 1.175 371 A CA 2.138 54.095 52.037 -0.133 0.000 0.628 371 A CB -0.747 18.198 19.000 -0.091 0.000 0.814 371 A HN 0.410 nan 8.150 nan 0.000 0.444 372 S N -0.508 115.181 115.700 -0.017 0.000 2.368 372 S HA -0.011 4.459 4.470 0.000 0.000 0.224 372 S C 2.065 176.599 174.600 -0.110 0.000 1.029 372 S CA 1.721 59.925 58.200 0.005 0.000 0.988 372 S CB -0.705 62.553 63.200 0.097 0.000 0.838 372 S HN 0.663 nan 8.310 nan 0.000 0.462 373 G N 1.523 110.255 108.800 -0.113 0.000 2.418 373 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 373 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 373 G C 1.472 176.227 174.900 -0.243 0.000 1.158 373 G CA 1.025 45.997 45.100 -0.214 0.000 0.771 373 G HN 0.451 nan 8.290 nan 0.000 0.545 374 M N 1.017 120.395 119.600 -0.369 0.000 2.319 374 M HA 0.170 4.650 4.480 0.000 0.000 0.265 374 M C 2.928 178.919 176.300 -0.516 0.000 1.068 374 M CA 0.900 55.790 55.300 -0.683 0.000 1.118 374 M CB -0.940 30.708 32.600 -1.587 0.000 1.395 374 M HN 0.317 nan 8.290 nan 0.000 0.435 375 A N -0.767 121.895 122.820 -0.264 0.000 1.969 375 A HA -0.206 4.114 4.320 0.000 0.000 0.218 375 A C 2.096 179.669 177.584 -0.018 0.000 1.169 375 A CA 1.201 53.225 52.037 -0.023 0.000 0.635 375 A CB -0.949 18.077 19.000 0.042 0.000 0.810 375 A HN 0.516 nan 8.150 nan 0.000 0.445 376 Y N 0.439 120.602 120.300 -0.229 0.000 2.184 376 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 376 Y C 2.248 178.094 175.900 -0.090 0.000 1.129 376 Y CA 1.815 59.791 58.100 -0.206 0.000 1.144 376 Y CB -0.430 37.725 38.460 -0.510 0.000 0.995 376 Y HN 0.040 nan 8.280 nan 0.000 0.513 377 V N 1.173 121.002 119.914 -0.141 0.000 2.282 377 V HA -0.367 3.753 4.120 0.000 0.000 0.249 377 V C 2.402 178.471 176.094 -0.042 0.000 1.057 377 V CA 2.378 64.623 62.300 -0.091 0.000 1.032 377 V CB -0.833 31.020 31.823 0.050 0.000 0.645 377 V HN 0.555 nan 8.190 nan 0.000 0.447 378 E N 0.800 120.995 120.200 -0.008 0.000 2.033 378 E HA -0.310 4.040 4.350 0.000 0.000 0.199 378 E C 2.411 179.023 176.600 0.020 0.000 1.011 378 E CA 2.125 58.571 56.400 0.077 0.000 0.815 378 E CB -0.219 29.581 29.700 0.167 0.000 0.755 378 E HN 0.726 nan 8.360 nan 0.000 0.451 379 R N -0.337 120.143 120.500 -0.033 0.000 2.189 379 R HA -0.045 4.295 4.340 0.000 0.000 0.223 379 R C 1.758 178.009 176.300 -0.082 0.000 1.092 379 R CA 1.090 57.167 56.100 -0.038 0.000 0.989 379 R CB -0.142 30.149 30.300 -0.015 0.000 0.876 379 R HN 0.226 nan 8.270 nan 0.000 0.457 380 M N 1.120 120.617 119.600 -0.172 0.000 2.618 380 M HA 0.071 4.551 4.480 0.000 0.000 0.240 380 M C -0.274 176.062 176.300 0.060 0.000 1.123 380 M CA 0.533 55.765 55.300 -0.114 0.000 1.060 380 M CB -1.085 31.332 32.600 -0.306 0.000 1.535 380 M HN 0.305 nan 8.290 nan 0.000 0.507 381 N N -0.990 117.727 118.700 0.029 0.000 2.776 381 N HA -0.221 4.519 4.740 0.000 0.000 0.249 381 N C -0.995 174.482 175.510 -0.054 0.000 1.111 381 N CA 0.332 53.378 53.050 -0.007 0.000 0.711 381 N CB -1.370 37.083 38.487 -0.058 0.000 1.065 381 N HN 0.340 nan 8.380 nan 0.000 0.556 382 Y N -0.746 119.547 120.300 -0.013 0.000 2.568 382 Y HA 0.739 5.289 4.550 -0.000 0.000 0.327 382 Y C 0.591 176.531 175.900 0.068 0.000 1.163 382 Y CA -0.793 57.323 58.100 0.027 0.000 1.219 382 Y CB 1.345 39.829 38.460 0.041 0.000 1.308 382 Y HN -0.203 nan 8.280 nan 0.000 0.503 383 V N 1.040 121.112 119.914 0.263 0.000 2.709 383 V HA 0.130 4.250 4.120 0.000 0.000 0.308 383 V C 0.347 176.570 176.094 0.214 0.000 1.062 383 V CA -0.748 61.684 62.300 0.221 0.000 0.901 383 V CB 1.577 33.499 31.823 0.165 0.000 1.003 383 V HN 0.912 nan 8.190 nan 0.000 0.425 384 H N 3.927 123.051 119.070 0.091 0.000 2.306 384 H HA 0.087 4.643 4.556 -0.000 0.000 0.307 384 H C 1.390 176.692 175.328 -0.043 0.000 1.061 384 H CA 2.002 58.028 56.048 -0.036 0.000 1.359 384 H CB 0.454 30.126 29.762 -0.151 0.000 1.407 384 H HN 0.736 nan 8.280 nan 0.000 0.517 385 R N -1.072 119.532 120.500 0.174 0.000 3.405 385 R HA -0.151 4.189 4.340 0.000 0.000 0.458 385 R C -0.253 176.157 176.300 0.184 0.000 0.589 385 R CA 1.267 57.406 56.100 0.065 0.000 1.480 385 R CB -1.446 28.674 30.300 -0.300 0.000 2.107 385 R HN 0.299 nan 8.270 nan 0.000 0.379 386 D N 0.447 121.028 120.400 0.301 0.000 2.819 386 D HA 0.168 4.808 4.640 0.000 0.000 0.326 386 D C -1.014 175.451 176.300 0.274 0.000 1.408 386 D CA -0.399 53.754 54.000 0.255 0.000 0.811 386 D CB 0.427 41.271 40.800 0.073 0.000 1.148 386 D HN 0.033 nan 8.370 nan 0.000 0.457 387 L N 2.524 123.893 121.223 0.244 0.000 2.433 387 L HA 0.379 4.719 4.340 0.000 0.000 0.275 387 L C 0.037 176.934 176.870 0.045 0.000 1.128 387 L CA 0.578 55.409 54.840 -0.014 0.000 0.875 387 L CB -0.212 41.865 42.059 0.030 0.000 1.171 387 L HN 0.211 nan 8.230 nan 0.000 0.463 388 R N 3.647 124.094 120.500 -0.088 0.000 2.741 388 R HA 0.600 4.940 4.340 0.000 0.000 0.276 388 R C -0.028 176.207 176.300 -0.108 0.000 1.028 388 R CA -0.359 55.650 56.100 -0.151 0.000 0.865 388 R CB 0.378 30.217 30.300 -0.768 0.000 1.268 388 R HN 0.336 nan 8.270 nan 0.000 0.475 389 A N 0.785 123.590 122.820 -0.026 0.000 1.972 389 A HA -0.057 4.263 4.320 0.000 0.000 0.219 389 A C 2.106 179.663 177.584 -0.044 0.000 1.169 389 A CA 2.025 54.061 52.037 -0.001 0.000 0.635 389 A CB -0.822 18.221 19.000 0.071 0.000 0.810 389 A HN 0.833 nan 8.150 nan 0.000 0.446 390 A N -0.480 122.274 122.820 -0.109 0.000 2.125 390 A HA -0.094 4.226 4.320 0.000 0.000 0.219 390 A C 1.419 178.952 177.584 -0.085 0.000 1.156 390 A CA 1.478 53.454 52.037 -0.101 0.000 0.671 390 A CB -0.306 18.598 19.000 -0.161 0.000 0.794 390 A HN 0.473 nan 8.150 nan 0.000 0.459 391 N N -0.311 118.329 118.700 -0.099 0.000 2.234 391 N HA 0.225 4.965 4.740 0.000 0.000 0.227 391 N C -0.752 174.712 175.510 -0.076 0.000 1.151 391 N CA 0.046 53.051 53.050 -0.074 0.000 0.865 391 N CB 0.627 39.077 38.487 -0.062 0.000 1.066 391 N HN 0.229 nan 8.380 nan 0.000 0.515 392 I N 1.566 122.097 120.570 -0.064 0.000 2.378 392 I HA 0.358 4.528 4.170 0.000 0.000 0.291 392 I C 0.152 176.239 176.117 -0.051 0.000 0.992 392 I CA -0.574 60.693 61.300 -0.054 0.000 1.154 392 I CB 1.522 39.497 38.000 -0.041 0.000 1.315 392 I HN -0.216 nan 8.210 nan 0.000 0.448 393 L N 6.060 127.248 121.223 -0.058 0.000 2.334 393 L HA 0.655 4.995 4.340 0.000 0.000 0.275 393 L C -0.352 176.440 176.870 -0.130 0.000 1.036 393 L CA -0.928 53.860 54.840 -0.087 0.000 0.807 393 L CB 2.044 44.052 42.059 -0.084 0.000 1.231 393 L HN 0.211 nan 8.230 nan 0.000 0.438 394 V N 1.238 121.037 119.914 -0.193 0.000 2.604 394 V HA 0.749 4.869 4.120 0.000 0.000 0.305 394 V C 0.434 176.349 176.094 -0.298 0.000 1.043 394 V CA -0.338 61.786 62.300 -0.294 0.000 0.888 394 V CB 1.575 33.082 31.823 -0.528 0.000 0.995 394 V HN 0.949 nan 8.190 nan 0.000 0.429 395 G N 2.117 110.762 108.800 -0.259 0.000 3.211 395 G HA2 0.527 4.487 3.960 0.000 0.000 0.167 395 G HA3 0.527 4.487 3.960 0.000 0.000 0.167 395 G C -0.601 174.195 174.900 -0.174 0.000 1.212 395 G CA -0.447 44.529 45.100 -0.206 0.000 0.928 395 G HN 0.518 nan 8.290 nan 0.000 0.607 396 E N 1.169 121.311 120.200 -0.097 0.000 2.390 396 E HA 0.120 4.470 4.350 0.000 0.000 0.261 396 E C -0.155 176.415 176.600 -0.051 0.000 1.076 396 E CA -0.180 56.188 56.400 -0.052 0.000 0.905 396 E CB 0.448 30.141 29.700 -0.012 0.000 0.984 396 E HN 0.434 nan 8.360 nan 0.000 0.427 397 N N 1.235 119.921 118.700 -0.023 0.000 2.754 397 N HA -0.225 4.515 4.740 0.000 0.000 0.248 397 N C -0.258 175.235 175.510 -0.028 0.000 1.093 397 N CA 0.427 53.471 53.050 -0.010 0.000 0.699 397 N CB -0.975 37.509 38.487 -0.006 0.000 1.016 397 N HN 0.424 nan 8.380 nan 0.000 0.552 398 L N -2.767 118.416 121.223 -0.067 0.000 3.839 398 L HA -0.222 4.118 4.340 0.000 0.000 0.416 398 L C -0.058 176.753 176.870 -0.098 0.000 1.195 398 L CA 0.593 55.372 54.840 -0.102 0.000 0.946 398 L CB -1.976 40.081 42.059 -0.004 0.000 1.891 398 L HN 0.224 nan 8.230 nan 0.000 0.963 399 V N -0.676 119.176 119.914 -0.104 0.000 2.572 399 V HA 0.157 4.277 4.120 0.000 0.000 0.291 399 V C 0.863 176.894 176.094 -0.104 0.000 1.039 399 V CA -0.195 62.058 62.300 -0.079 0.000 1.055 399 V CB 1.199 32.985 31.823 -0.063 0.000 0.969 399 V HN 0.477 nan 8.190 nan 0.000 0.482 400 C N 6.050 125.312 119.300 -0.063 0.000 2.408 400 C HA 0.638 5.098 4.460 0.000 0.000 0.321 400 C C 0.032 175.007 174.990 -0.025 0.000 1.245 400 C CA -1.189 57.793 59.018 -0.060 0.000 1.523 400 C CB 0.949 28.669 27.740 -0.034 0.000 2.178 400 C HN 0.879 nan 8.230 nan 0.000 0.488 401 K N 2.173 122.556 120.400 -0.029 0.000 2.427 401 K HA 0.587 4.907 4.320 0.000 0.000 0.252 401 K C -1.153 175.453 176.600 0.012 0.000 0.931 401 K CA -0.638 55.653 56.287 0.006 0.000 0.793 401 K CB 2.097 34.599 32.500 0.004 0.000 1.211 401 K HN 0.386 nan 8.250 nan 0.000 0.426 402 V N 2.188 122.126 119.914 0.041 0.000 2.637 402 V HA 0.329 4.449 4.120 0.000 0.000 0.296 402 V C 0.273 176.454 176.094 0.145 0.000 1.046 402 V CA 0.169 62.474 62.300 0.008 0.000 1.066 402 V CB 0.792 32.596 31.823 -0.032 0.000 0.968 402 V HN 0.976 nan 8.190 nan 0.000 0.483 403 A N 3.065 125.914 122.820 0.048 0.000 2.504 403 A HA 0.716 5.036 4.320 0.000 0.000 0.285 403 A C -0.280 177.354 177.584 0.083 0.000 1.261 403 A CA -0.492 51.636 52.037 0.152 0.000 0.741 403 A CB 0.995 20.034 19.000 0.065 0.000 1.327 403 A HN 0.810 nan 8.150 nan 0.000 0.441 404 D N -1.106 119.360 120.400 0.109 0.000 2.848 404 D HA -0.135 4.505 4.640 0.000 0.000 0.245 404 D C -0.613 175.596 176.300 -0.152 0.000 1.122 404 D CA 0.724 54.727 54.000 0.004 0.000 0.769 404 D CB -1.012 39.780 40.800 -0.013 0.000 1.025 404 D HN 0.430 nan 8.370 nan 0.000 0.423 405 F N 0.119 119.982 119.950 -0.145 0.000 2.693 405 F HA 0.203 4.730 4.527 -0.000 0.000 0.303 405 F C 2.394 178.037 175.800 -0.262 0.000 1.143 405 F CA 0.357 58.204 58.000 -0.256 0.000 1.389 405 F CB 0.312 39.207 39.000 -0.175 0.000 1.060 405 F HN 0.291 nan 8.300 nan 0.000 0.535 406 G N 0.329 109.048 108.800 -0.135 0.000 2.469 406 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 406 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 406 G C 1.542 176.345 174.900 -0.161 0.000 1.136 406 G CA 0.789 45.789 45.100 -0.167 0.000 0.759 406 G HN 0.417 nan 8.290 nan 0.000 0.562 407 L N 0.595 121.698 121.223 -0.200 0.000 2.592 407 L HA 0.374 4.714 4.340 0.000 0.000 0.227 407 L C 1.654 178.436 176.870 -0.146 0.000 1.127 407 L CA -0.374 54.367 54.840 -0.165 0.000 0.884 407 L CB -0.023 41.950 42.059 -0.143 0.000 1.065 407 L HN 0.204 nan 8.230 nan 0.000 0.457 408 A N 1.196 123.938 122.820 -0.129 0.000 2.462 408 A HA 0.449 4.769 4.320 0.000 0.000 0.243 408 A C 0.031 177.706 177.584 0.152 0.000 1.076 408 A CA 0.158 52.214 52.037 0.032 0.000 0.773 408 A CB 0.183 19.313 19.000 0.217 0.000 1.010 408 A HN 0.188 nan 8.150 nan 0.000 0.493 409 R N 1.181 121.801 120.500 0.200 0.000 2.673 409 R HA 0.358 4.698 4.340 0.000 0.000 0.281 409 R C -1.376 174.842 176.300 -0.137 0.000 0.991 409 R CA -0.998 55.148 56.100 0.076 0.000 0.896 409 R CB 1.450 31.744 30.300 -0.010 0.000 1.201 409 R HN 0.666 nan 8.270 nan 0.000 0.457 410 L N 3.675 124.621 121.223 -0.462 0.000 2.410 410 L HA 0.292 4.632 4.340 0.000 0.000 0.273 410 L C -0.185 176.473 176.870 -0.354 0.000 1.144 410 L CA 0.251 54.592 54.840 -0.831 0.000 0.863 410 L CB 0.175 41.823 42.059 -0.685 0.000 1.140 410 L HN 0.500 nan 8.230 nan 0.000 0.463 411 I N 5.385 125.787 120.570 -0.281 0.000 2.496 411 I HA 0.218 4.388 4.170 0.000 0.000 0.285 411 I C 0.042 176.098 176.117 -0.102 0.000 1.080 411 I CA -0.113 61.113 61.300 -0.125 0.000 1.404 411 I CB 0.291 38.252 38.000 -0.065 0.000 1.403 411 I HN 0.549 nan 8.210 nan 0.000 0.539 412 E N 4.657 124.819 120.200 -0.064 0.000 2.248 412 E HA 0.265 4.615 4.350 0.000 0.000 0.267 412 E C -0.817 175.767 176.600 -0.026 0.000 0.877 412 E CA -0.675 55.697 56.400 -0.047 0.000 0.759 412 E CB 1.649 31.323 29.700 -0.044 0.000 1.182 412 E HN 0.560 nan 8.360 nan 0.000 0.418 413 D N 2.140 122.527 120.400 -0.022 0.000 2.800 413 D HA -0.211 4.429 4.640 0.000 0.000 0.232 413 D C 0.104 176.398 176.300 -0.010 0.000 1.137 413 D CA 1.051 55.042 54.000 -0.015 0.000 0.718 413 D CB -1.047 39.746 40.800 -0.012 0.000 1.084 413 D HN 0.618 nan 8.370 nan 0.000 0.432 414 N N -1.753 116.940 118.700 -0.011 0.000 2.927 414 N HA -0.263 4.477 4.740 0.000 0.000 0.215 414 N C 0.481 175.995 175.510 0.007 0.000 0.868 414 N CA 2.177 55.225 53.050 -0.003 0.000 1.075 414 N CB -0.553 37.931 38.487 -0.004 0.000 0.989 414 N HN 0.783 nan 8.380 nan 0.000 0.609 418 A N 4.349 127.303 122.820 0.223 0.000 2.332 418 A HA 0.744 5.064 4.320 0.000 0.000 0.258 418 A C 0.624 178.312 177.584 0.173 0.000 1.087 418 A CA -0.412 51.767 52.037 0.236 0.000 0.802 418 A CB 0.280 19.530 19.000 0.417 0.000 1.042 418 A HN 0.938 nan 8.150 nan 0.000 0.489 419 R N 0.530 121.117 120.500 0.146 0.000 2.811 419 R HA 0.117 4.457 4.340 0.000 0.000 0.265 419 R C -0.089 176.280 176.300 0.115 0.000 1.026 419 R CA 0.187 56.348 56.100 0.101 0.000 1.142 419 R CB 0.229 30.571 30.300 0.069 0.000 1.027 419 R HN 0.779 nan 8.270 nan 0.000 0.465 420 Q N -0.045 119.803 119.800 0.081 0.000 2.327 420 Q HA 0.203 4.543 4.340 0.000 0.000 0.254 420 Q C 0.973 177.011 176.000 0.064 0.000 0.952 420 Q CA 0.638 56.486 55.803 0.075 0.000 0.884 420 Q CB 1.313 30.083 28.738 0.055 0.000 1.224 420 Q HN 0.905 nan 8.270 nan 0.000 0.422 421 G N 1.097 109.936 108.800 0.065 0.000 2.320 421 G HA2 -0.346 3.614 3.960 0.000 0.000 0.242 421 G HA3 -0.346 3.614 3.960 0.000 0.000 0.242 421 G C 0.319 175.246 174.900 0.045 0.000 1.033 421 G CA -0.115 45.013 45.100 0.046 0.000 0.620 421 G HN 0.923 nan 8.290 nan 0.000 0.517 422 A N 1.041 123.900 122.820 0.066 0.000 2.524 422 A HA 0.520 4.840 4.320 0.000 0.000 0.250 422 A C 0.573 178.195 177.584 0.063 0.000 1.078 422 A CA 0.883 52.934 52.037 0.023 0.000 0.761 422 A CB 0.178 19.236 19.000 0.096 0.000 1.012 422 A HN 0.461 nan 8.150 nan 0.000 0.500 423 K N 1.358 121.694 120.400 -0.107 0.000 2.318 423 K HA 0.686 5.006 4.320 0.000 0.000 0.249 423 K C -1.533 174.936 176.600 -0.217 0.000 0.942 423 K CA -0.318 55.973 56.287 0.007 0.000 0.808 423 K CB 1.843 34.360 32.500 0.028 0.000 1.189 423 K HN 0.568 nan 8.250 nan 0.000 0.428 424 F N 0.675 120.705 119.950 0.133 0.000 2.593 424 F HA 0.334 4.861 4.527 0.000 0.000 0.320 424 F C -1.996 173.906 175.800 0.170 0.000 1.060 424 F CA -2.586 55.513 58.000 0.165 0.000 0.940 424 F CB 0.995 40.158 39.000 0.272 0.000 1.268 424 F HN 0.272 nan 8.300 nan 0.000 0.475 425 P HA 0.015 nan 4.420 nan 0.000 0.257 425 P C 0.987 178.533 177.300 0.409 0.000 1.227 425 P CA 0.356 63.681 63.100 0.374 0.000 0.981 425 P CB 0.032 31.977 31.700 0.408 0.000 1.044 426 I N 4.117 124.849 120.570 0.271 0.000 2.185 426 I HA -0.296 3.874 4.170 0.000 0.000 0.246 426 I C 1.671 177.888 176.117 0.167 0.000 1.088 426 I CA 1.837 63.237 61.300 0.166 0.000 1.347 426 I CB -0.193 37.845 38.000 0.064 0.000 1.041 426 I HN 0.189 nan 8.210 nan 0.000 0.415 427 K N -0.981 119.537 120.400 0.195 0.000 2.362 427 K HA -0.148 4.172 4.320 0.000 0.000 0.200 427 K C 1.522 178.139 176.600 0.028 0.000 1.046 427 K CA 1.032 57.352 56.287 0.055 0.000 0.952 427 K CB -0.155 32.244 32.500 -0.167 0.000 0.753 427 K HN 0.506 nan 8.250 nan 0.000 0.466 428 W N 0.798 122.273 121.300 0.292 0.000 2.975 428 W HA 0.121 4.781 4.660 0.000 0.000 0.316 428 W C 0.051 176.787 176.519 0.362 0.000 1.131 428 W CA -0.100 57.448 57.345 0.339 0.000 1.624 428 W CB 0.562 30.183 29.460 0.269 0.000 1.038 428 W HN -0.218 nan 8.180 nan 0.000 0.571 429 T N 1.639 116.435 114.554 0.404 0.000 2.806 429 T HA 0.498 4.848 4.350 0.000 0.000 0.290 429 T C 0.352 174.896 174.700 -0.260 0.000 0.966 429 T CA -0.274 61.920 62.100 0.158 0.000 1.060 429 T CB 1.962 70.920 68.868 0.150 0.000 0.927 429 T HN -0.029 nan 8.240 nan 0.000 0.485 430 A N 5.146 127.626 122.820 -0.567 0.000 2.462 430 A HA 0.370 4.690 4.320 0.000 0.000 0.243 430 A C -1.137 175.929 177.584 -0.863 0.000 1.076 430 A CA -1.176 50.099 52.037 -1.270 0.000 0.773 430 A CB -0.148 18.377 19.000 -0.792 0.000 1.010 430 A HN 0.529 nan 8.150 nan 0.000 0.493 431 P HA -0.239 nan 4.420 nan 0.000 0.216 431 P C 1.347 178.370 177.300 -0.463 0.000 1.157 431 P CA 1.786 64.554 63.100 -0.552 0.000 0.880 431 P CB 0.107 31.534 31.700 -0.455 0.000 0.791 432 E N -0.138 119.821 120.200 -0.401 0.000 2.418 432 E HA -0.074 4.276 4.350 0.000 0.000 0.197 432 E C 1.632 178.023 176.600 -0.349 0.000 1.026 432 E CA 1.278 57.531 56.400 -0.245 0.000 0.862 432 E CB -0.742 28.918 29.700 -0.068 0.000 0.799 432 E HN 0.163 nan 8.360 nan 0.000 0.518 433 A N 1.484 123.971 122.820 -0.555 0.000 1.903 433 A HA 0.325 4.645 4.320 0.000 0.000 0.213 433 A C 2.424 179.619 177.584 -0.649 0.000 1.185 433 A CA 1.273 52.762 52.037 -0.913 0.000 0.628 433 A CB -0.428 17.755 19.000 -1.362 0.000 0.830 433 A HN 0.366 nan 8.150 nan 0.000 0.446 434 A N -0.364 122.195 122.820 -0.435 0.000 1.929 434 A HA 0.145 4.465 4.320 0.000 0.000 0.216 434 A C 2.123 179.558 177.584 -0.249 0.000 1.176 434 A CA 1.177 53.078 52.037 -0.228 0.000 0.628 434 A CB -0.436 18.462 19.000 -0.170 0.000 0.816 434 A HN 0.429 nan 8.150 nan 0.000 0.444 435 L N -2.470 118.496 121.223 -0.428 0.000 2.049 435 L HA -0.072 4.268 4.340 0.000 0.000 0.203 435 L C 1.823 178.360 176.870 -0.555 0.000 1.074 435 L CA 1.138 55.600 54.840 -0.630 0.000 0.749 435 L CB -0.315 41.063 42.059 -1.134 0.000 0.907 435 L HN 0.504 nan 8.230 nan 0.000 0.439 436 Y N -0.933 119.293 120.300 -0.124 0.000 2.481 436 Y HA 0.381 4.931 4.550 -0.000 0.000 0.247 436 Y C 1.554 177.404 175.900 -0.083 0.000 1.151 436 Y CA -0.165 57.881 58.100 -0.090 0.000 1.238 436 Y CB 0.076 38.478 38.460 -0.095 0.000 1.179 436 Y HN 0.193 nan 8.280 nan 0.000 0.524 437 G N 1.425 110.200 108.800 -0.042 0.000 2.179 437 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 437 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 437 G C 0.171 175.043 174.900 -0.046 0.000 1.010 437 G CA -0.247 44.849 45.100 -0.007 0.000 0.736 437 G HN 0.371 nan 8.290 nan 0.000 0.513 438 R N -0.330 120.055 120.500 -0.191 0.000 2.296 438 R HA 0.464 4.804 4.340 0.000 0.000 0.327 438 R C -0.639 175.472 176.300 -0.316 0.000 1.137 438 R CA -0.301 55.716 56.100 -0.138 0.000 1.020 438 R CB 0.195 30.457 30.300 -0.063 0.000 1.110 438 R HN 0.184 nan 8.270 nan 0.000 0.499 439 F N 1.685 121.592 119.950 -0.072 0.000 2.385 439 F HA 0.259 4.786 4.527 0.001 0.000 0.360 439 F C 1.014 176.802 175.800 -0.020 0.000 1.122 439 F CA -0.279 57.675 58.000 -0.076 0.000 1.090 439 F CB 1.697 40.624 39.000 -0.121 0.000 1.150 439 F HN 0.379 nan 8.300 nan 0.000 0.472 440 T N 0.005 114.643 114.554 0.141 0.000 2.864 440 T HA 0.347 4.697 4.350 0.000 0.000 0.289 440 T C 0.693 175.489 174.700 0.160 0.000 1.082 440 T CA -0.691 61.481 62.100 0.119 0.000 1.009 440 T CB 1.292 70.197 68.868 0.061 0.000 1.234 440 T HN 0.350 nan 8.240 nan 0.000 0.526 441 I N 0.921 121.582 120.570 0.153 0.000 2.315 441 I HA -0.074 4.096 4.170 0.000 0.000 0.251 441 I C 2.040 178.267 176.117 0.184 0.000 1.125 441 I CA 1.601 63.029 61.300 0.214 0.000 1.392 441 I CB -0.485 37.634 38.000 0.198 0.000 1.065 441 I HN 0.554 nan 8.210 nan 0.000 0.424 442 K N 0.270 120.731 120.400 0.101 0.000 2.211 442 K HA -0.025 4.295 4.320 0.000 0.000 0.203 442 K C 2.225 178.906 176.600 0.135 0.000 1.050 442 K CA 1.388 57.711 56.287 0.061 0.000 0.945 442 K CB -0.608 31.915 32.500 0.037 0.000 0.732 442 K HN 0.582 nan 8.250 nan 0.000 0.451 443 S N 0.595 116.385 115.700 0.151 0.000 2.446 443 S HA -0.046 4.424 4.470 0.000 0.000 0.225 443 S C 1.428 176.227 174.600 0.331 0.000 1.016 443 S CA 0.535 58.844 58.200 0.181 0.000 0.943 443 S CB 0.006 63.206 63.200 -0.000 0.000 0.786 443 S HN 0.084 nan 8.310 nan 0.000 0.508 444 D N 1.965 122.576 120.400 0.352 0.000 2.144 444 D HA -0.029 4.611 4.640 0.000 0.000 0.199 444 D C 2.041 178.656 176.300 0.525 0.000 0.984 444 D CA 0.818 55.101 54.000 0.471 0.000 0.834 444 D CB -0.450 40.665 40.800 0.525 0.000 0.955 444 D HN 0.294 nan 8.370 nan 0.000 0.465 445 V N 0.869 120.923 119.914 0.232 0.000 2.343 445 V HA -0.203 3.917 4.120 0.000 0.000 0.247 445 V C 2.175 178.399 176.094 0.218 0.000 1.051 445 V CA 1.271 63.509 62.300 -0.103 0.000 1.036 445 V CB -0.459 31.132 31.823 -0.387 0.000 0.654 445 V HN 0.400 nan 8.190 nan 0.000 0.451 446 W N 1.185 122.575 121.300 0.149 0.000 2.333 446 W HA -0.239 4.420 4.660 -0.001 0.000 0.316 446 W C 2.560 179.305 176.519 0.377 0.000 1.215 446 W CA 2.309 59.817 57.345 0.271 0.000 1.278 446 W CB -0.661 28.938 29.460 0.232 0.000 1.154 446 W HN 0.329 nan 8.180 nan 0.000 0.486 447 S N 0.707 116.839 115.700 0.720 0.000 2.370 447 S HA -0.262 4.208 4.470 0.000 0.000 0.226 447 S C 1.577 176.479 174.600 0.504 0.000 1.033 447 S CA 1.759 60.347 58.200 0.645 0.000 1.011 447 S CB -1.121 62.422 63.200 0.572 0.000 0.852 447 S HN 0.344 nan 8.310 nan 0.000 0.457 448 F N 2.466 122.613 119.950 0.329 0.000 2.161 448 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 448 F C 2.252 178.114 175.800 0.105 0.000 1.089 448 F CA 1.208 59.355 58.000 0.246 0.000 1.282 448 F CB -0.856 38.351 39.000 0.346 0.000 1.010 448 F HN 0.225 nan 8.300 nan 0.000 0.485 449 G N 0.974 109.833 108.800 0.098 0.000 2.418 449 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 449 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 449 G C 1.637 176.564 174.900 0.045 0.000 1.158 449 G CA 1.063 46.004 45.100 -0.264 0.000 0.771 449 G HN 0.338 nan 8.290 nan 0.000 0.545 450 I N 0.739 121.502 120.570 0.323 0.000 2.226 450 I HA -0.090 4.080 4.170 0.000 0.000 0.245 450 I C 2.700 178.889 176.117 0.120 0.000 1.100 450 I CA 0.742 62.170 61.300 0.215 0.000 1.374 450 I CB -1.203 36.854 38.000 0.096 0.000 1.057 450 I HN 0.165 nan 8.210 nan 0.000 0.413 451 L N 0.307 121.600 121.223 0.116 0.000 2.127 451 L HA -0.213 4.127 4.340 0.000 0.000 0.211 451 L C 2.562 179.342 176.870 -0.150 0.000 1.089 451 L CA 1.139 55.988 54.840 0.015 0.000 0.757 451 L CB -0.096 41.910 42.059 -0.089 0.000 0.899 451 L HN 0.179 nan 8.230 nan 0.000 0.434 452 L N -0.791 120.262 121.223 -0.284 0.000 2.083 452 L HA -0.210 4.130 4.340 0.000 0.000 0.209 452 L C 2.718 179.522 176.870 -0.110 0.000 1.083 452 L CA 1.799 56.480 54.840 -0.264 0.000 0.752 452 L CB -0.954 40.912 42.059 -0.322 0.000 0.899 452 L HN 0.495 nan 8.230 nan 0.000 0.433 453 T N -3.308 111.224 114.554 -0.036 0.000 2.777 453 T HA -0.189 4.161 4.350 0.000 0.000 0.266 453 T C 1.606 176.302 174.700 -0.005 0.000 1.040 453 T CA 1.133 63.232 62.100 -0.001 0.000 1.141 453 T CB -0.277 68.599 68.868 0.014 0.000 0.868 453 T HN 0.335 nan 8.240 nan 0.000 0.444 454 E N 0.957 121.169 120.200 0.021 0.000 2.097 454 E HA -0.082 4.268 4.350 0.000 0.000 0.196 454 E C 2.240 178.858 176.600 0.031 0.000 1.000 454 E CA 1.369 57.805 56.400 0.059 0.000 0.804 454 E CB -0.384 29.401 29.700 0.142 0.000 0.740 454 E HN 0.478 nan 8.360 nan 0.000 0.454 455 L N 0.435 121.658 121.223 0.000 0.000 2.046 455 L HA -0.155 4.185 4.340 0.000 0.000 0.208 455 L C 2.618 179.488 176.870 -0.000 0.000 1.077 455 L CA 1.629 56.467 54.840 -0.003 0.000 0.747 455 L CB -0.401 41.634 42.059 -0.040 0.000 0.896 455 L HN 0.294 nan 8.230 nan 0.000 0.432 456 T N -5.755 108.792 114.554 -0.012 0.000 3.129 456 T HA -0.015 4.335 4.350 0.000 0.000 0.251 456 T C 1.282 175.985 174.700 0.005 0.000 1.117 456 T CA 0.738 62.836 62.100 -0.004 0.000 1.034 456 T CB -0.276 68.583 68.868 -0.014 0.000 0.968 456 T HN 0.389 nan 8.240 nan 0.000 0.526 457 T N -1.126 113.431 114.554 0.005 0.000 3.084 457 T HA 0.323 4.673 4.350 0.000 0.000 0.270 457 T C 0.437 175.142 174.700 0.008 0.000 1.008 457 T CA -0.657 61.446 62.100 0.005 0.000 0.900 457 T CB -0.456 68.412 68.868 -0.001 0.000 1.084 457 T HN 0.381 nan 8.240 nan 0.000 0.538 458 K N 1.060 121.467 120.400 0.011 0.000 3.150 458 K HA -0.172 4.148 4.320 0.000 0.000 0.267 458 K C 0.987 177.593 176.600 0.010 0.000 1.028 458 K CA 0.441 56.731 56.287 0.005 0.000 0.753 458 K CB -2.019 30.471 32.500 -0.016 0.000 1.288 458 K HN 0.946 nan 8.250 nan 0.000 0.473 459 G N -0.223 108.597 108.800 0.034 0.000 2.184 459 G HA2 -0.274 3.686 3.960 0.000 0.000 0.206 459 G HA3 -0.274 3.686 3.960 0.000 0.000 0.206 459 G C 0.046 174.985 174.900 0.066 0.000 0.995 459 G CA 0.011 45.144 45.100 0.054 0.000 0.651 459 G HN 0.316 nan 8.290 nan 0.000 0.511 460 R N 0.220 120.747 120.500 0.045 0.000 2.679 460 R HA 0.388 4.728 4.340 0.000 0.000 0.268 460 R C 0.758 177.095 176.300 0.061 0.000 1.044 460 R CA -0.119 56.005 56.100 0.041 0.000 1.105 460 R CB 0.846 31.155 30.300 0.015 0.000 0.989 460 R HN 0.084 nan 8.270 nan 0.000 0.447 461 V N 4.866 124.821 119.914 0.068 0.000 2.655 461 V HA 0.038 4.158 4.120 0.000 0.000 0.300 461 V C -1.753 174.314 176.094 -0.046 0.000 1.044 461 V CA -1.136 61.207 62.300 0.070 0.000 1.095 461 V CB 0.698 32.578 31.823 0.095 0.000 0.952 461 V HN 0.675 nan 8.190 nan 0.000 0.485 462 P HA 0.122 nan 4.420 nan 0.000 0.269 462 P C -0.760 176.432 177.300 -0.180 0.000 1.215 462 P CA -0.012 62.866 63.100 -0.370 0.000 0.780 462 P CB -0.009 31.287 31.700 -0.673 0.000 0.898 463 Y N -0.300 119.923 120.300 -0.129 0.000 2.988 463 Y HA -0.189 4.361 4.550 -0.000 0.000 0.193 463 Y C -0.882 174.996 175.900 -0.037 0.000 1.388 463 Y CA -0.235 57.835 58.100 -0.050 0.000 0.904 463 Y CB -2.460 35.967 38.460 -0.056 0.000 1.297 463 Y HN 0.497 nan 8.280 nan 0.000 0.432 464 P HA -0.203 nan 4.420 nan 0.000 0.216 464 P C 1.328 178.656 177.300 0.047 0.000 1.157 464 P CA 2.202 65.327 63.100 0.042 0.000 0.880 464 P CB 0.146 31.859 31.700 0.022 0.000 0.791 465 G N -0.087 108.742 108.800 0.049 0.000 3.506 465 G HA2 0.505 4.465 3.960 0.000 0.000 0.268 465 G HA3 0.505 4.465 3.960 0.000 0.000 0.268 465 G C -0.170 174.732 174.900 0.004 0.000 0.959 465 G CA -0.107 45.004 45.100 0.020 0.000 1.823 465 G HN 0.154 nan 8.290 nan 0.000 0.615 466 M N 0.694 120.300 119.600 0.011 0.000 2.569 466 M HA 0.170 4.650 4.480 0.000 0.000 0.287 466 M C -1.298 174.995 176.300 -0.012 0.000 1.130 466 M CA -0.624 54.664 55.300 -0.020 0.000 0.885 466 M CB 2.539 35.118 32.600 -0.035 0.000 1.759 466 M HN 0.074 nan 8.290 nan 0.000 0.515 467 V N 2.825 122.721 119.914 -0.030 0.000 2.716 467 V HA 0.396 4.516 4.120 0.000 0.000 0.304 467 V C 0.733 176.807 176.094 -0.034 0.000 1.053 467 V CA -0.181 62.108 62.300 -0.018 0.000 0.984 467 V CB 1.630 33.443 31.823 -0.016 0.000 1.021 467 V HN 0.980 nan 8.190 nan 0.000 0.467 468 N N 3.331 122.025 118.700 -0.010 0.000 2.322 468 N HA -0.166 4.574 4.740 0.000 0.000 0.189 468 N C 1.547 177.033 175.510 -0.040 0.000 1.012 468 N CA 1.514 54.555 53.050 -0.014 0.000 0.880 468 N CB -0.437 38.067 38.487 0.029 0.000 0.967 468 N HN 0.638 nan 8.380 nan 0.000 0.439 469 R N 0.521 120.998 120.500 -0.040 0.000 2.093 469 R HA 0.106 4.446 4.340 0.000 0.000 0.224 469 R C 1.870 178.127 176.300 -0.071 0.000 1.101 469 R CA 0.740 56.812 56.100 -0.046 0.000 0.979 469 R CB 0.017 30.297 30.300 -0.035 0.000 0.877 469 R HN 0.321 nan 8.270 nan 0.000 0.441 470 E N 0.066 120.214 120.200 -0.085 0.000 2.208 470 E HA -0.115 4.235 4.350 0.000 0.000 0.193 470 E C 1.892 178.401 176.600 -0.152 0.000 0.988 470 E CA 0.901 57.235 56.400 -0.110 0.000 0.828 470 E CB 0.228 29.859 29.700 -0.114 0.000 0.763 470 E HN 0.108 nan 8.360 nan 0.000 0.478 471 V N 1.951 121.752 119.914 -0.190 0.000 2.220 471 V HA -0.301 3.819 4.120 0.000 0.000 0.246 471 V C 2.479 178.428 176.094 -0.242 0.000 1.049 471 V CA 1.715 63.830 62.300 -0.309 0.000 1.003 471 V CB -0.621 30.979 31.823 -0.372 0.000 0.634 471 V HN 0.309 nan 8.190 nan 0.000 0.444 472 L N 0.007 121.124 121.223 -0.176 0.000 2.021 472 L HA -0.290 4.050 4.340 0.000 0.000 0.215 472 L C 2.524 179.321 176.870 -0.123 0.000 1.074 472 L CA 2.447 57.197 54.840 -0.149 0.000 0.760 472 L CB -0.522 41.461 42.059 -0.127 0.000 0.889 472 L HN 0.509 nan 8.230 nan 0.000 0.433 473 D N -1.317 119.020 120.400 -0.106 0.000 2.144 473 D HA -0.198 4.442 4.640 0.000 0.000 0.200 473 D C 2.047 178.308 176.300 -0.066 0.000 0.978 473 D CA 0.901 54.853 54.000 -0.080 0.000 0.833 473 D CB 0.156 40.913 40.800 -0.072 0.000 0.961 473 D HN 0.406 nan 8.370 nan 0.000 0.470 474 Q N 0.349 120.096 119.800 -0.087 0.000 2.119 474 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 474 Q C 2.495 178.517 176.000 0.037 0.000 0.972 474 Q CA 1.045 56.815 55.803 -0.055 0.000 0.847 474 Q CB -0.153 28.507 28.738 -0.130 0.000 0.903 474 Q HN 0.439 nan 8.270 nan 0.000 0.433 475 V N -1.868 118.046 119.914 -0.001 0.000 2.453 475 V HA -0.138 3.982 4.120 0.000 0.000 0.247 475 V C 1.782 177.913 176.094 0.062 0.000 1.048 475 V CA 1.438 63.777 62.300 0.065 0.000 1.049 475 V CB -0.663 31.198 31.823 0.063 0.000 0.672 475 V HN 0.179 nan 8.190 nan 0.000 0.457 476 E N 0.960 121.162 120.200 0.003 0.000 2.110 476 E HA -0.182 4.168 4.350 0.000 0.000 0.193 476 E C 2.290 178.906 176.600 0.027 0.000 0.988 476 E CA 1.536 57.937 56.400 0.001 0.000 0.804 476 E CB -0.253 29.427 29.700 -0.033 0.000 0.745 476 E HN 0.623 nan 8.360 nan 0.000 0.458 477 R N -0.370 120.148 120.500 0.030 0.000 2.339 477 R HA 0.016 4.356 4.340 0.000 0.000 0.199 477 R C 1.164 177.507 176.300 0.071 0.000 1.018 477 R CA 0.573 56.697 56.100 0.040 0.000 1.036 477 R CB 0.206 30.523 30.300 0.027 0.000 0.899 477 R HN 0.281 nan 8.270 nan 0.000 0.473 478 G N 0.088 108.943 108.800 0.092 0.000 2.148 478 G HA2 -0.312 3.648 3.960 0.000 0.000 0.203 478 G HA3 -0.312 3.648 3.960 0.000 0.000 0.203 478 G C -0.283 174.694 174.900 0.127 0.000 0.993 478 G CA -0.345 44.816 45.100 0.102 0.000 0.661 478 G HN 0.377 nan 8.290 nan 0.000 0.518 479 Y N 2.496 122.811 120.300 0.025 0.000 2.526 479 Y HA 0.610 5.160 4.550 -0.000 0.000 0.330 479 Y C 0.484 176.402 175.900 0.030 0.000 1.156 479 Y CA -0.398 57.717 58.100 0.025 0.000 1.419 479 Y CB 0.534 38.996 38.460 0.005 0.000 1.250 479 Y HN 0.178 nan 8.280 nan 0.000 0.540 480 R N 6.545 126.605 120.500 -0.733 0.000 2.621 480 R HA 0.303 4.643 4.340 0.000 0.000 0.284 480 R C -0.749 175.044 176.300 -0.845 0.000 0.998 480 R CA -1.101 54.619 56.100 -0.634 0.000 0.895 480 R CB 1.724 31.900 30.300 -0.206 0.000 1.195 480 R HN 0.883 nan 8.270 nan 0.000 0.450 481 M N 4.752 123.912 119.600 -0.734 0.000 2.248 481 M HA 0.023 4.503 4.480 0.000 0.000 0.343 481 M C -1.578 174.678 176.300 -0.073 0.000 1.243 481 M CA -0.323 54.720 55.300 -0.429 0.000 1.025 481 M CB 0.209 32.523 32.600 -0.476 0.000 1.759 481 M HN 0.187 nan 8.290 nan 0.000 0.452 482 P HA 0.020 nan 4.420 nan 0.000 0.275 482 P C -0.676 176.377 177.300 -0.412 0.000 1.266 482 P CA -0.611 62.410 63.100 -0.132 0.000 0.793 482 P CB 0.448 32.099 31.700 -0.082 0.000 1.074 483 C N 2.356 121.102 119.300 -0.924 0.000 2.651 483 C HA 0.212 4.672 4.460 0.000 0.000 0.410 483 C C -1.952 172.868 174.990 -0.282 0.000 1.372 483 C CA -1.147 57.368 59.018 -0.837 0.000 1.707 483 C CB -1.669 25.683 27.740 -0.648 0.000 2.501 483 C HN 0.384 nan 8.230 nan 0.000 0.598 484 P HA 0.205 nan 4.420 nan 0.000 0.267 484 P C -2.460 174.814 177.300 -0.043 0.000 1.200 484 P CA -0.550 62.511 63.100 -0.065 0.000 0.772 484 P CB -0.134 31.550 31.700 -0.028 0.000 0.855 485 P HA -0.038 nan 4.420 nan 0.000 0.266 485 P C 0.358 177.671 177.300 0.022 0.000 1.195 485 P CA 0.723 63.822 63.100 -0.002 0.000 0.768 485 P CB 0.151 31.853 31.700 0.003 0.000 0.838 486 E N -2.127 118.096 120.200 0.038 0.000 3.975 486 E HA -0.237 4.113 4.350 0.000 0.000 0.342 486 E C 0.020 176.683 176.600 0.106 0.000 0.677 486 E CA 0.726 57.170 56.400 0.073 0.000 1.238 486 E CB -1.690 28.056 29.700 0.076 0.000 1.665 486 E HN 0.523 nan 8.360 nan 0.000 0.429 487 C N 2.529 121.872 119.300 0.071 0.000 2.347 487 C HA 0.421 4.881 4.460 0.000 0.000 0.353 487 C C -2.102 172.946 174.990 0.097 0.000 1.273 487 C CA -1.668 57.397 59.018 0.079 0.000 1.861 487 C CB -0.128 27.632 27.740 0.034 0.000 2.420 487 C HN 0.003 nan 8.230 nan 0.000 0.542 488 P HA 0.073 nan 4.420 nan 0.000 0.265 488 P C 0.709 178.094 177.300 0.141 0.000 1.193 488 P CA 0.438 63.633 63.100 0.158 0.000 0.765 488 P CB 0.482 32.311 31.700 0.215 0.000 0.823 489 E N 1.398 121.672 120.200 0.124 0.000 2.204 489 E HA -0.145 4.205 4.350 0.000 0.000 0.195 489 E C 1.736 178.424 176.600 0.145 0.000 0.990 489 E CA 1.535 58.019 56.400 0.141 0.000 0.821 489 E CB -0.258 29.511 29.700 0.114 0.000 0.750 489 E HN 0.546 nan 8.360 nan 0.000 0.477 490 S N 0.570 116.363 115.700 0.155 0.000 2.382 490 S HA -0.119 4.351 4.470 0.000 0.000 0.228 490 S C 2.175 176.908 174.600 0.221 0.000 1.027 490 S CA 0.685 59.002 58.200 0.195 0.000 0.991 490 S CB -0.485 62.857 63.200 0.237 0.000 0.823 490 S HN 0.207 nan 8.310 nan 0.000 0.469 491 L N 0.800 122.149 121.223 0.211 0.000 2.056 491 L HA -0.105 4.235 4.340 0.000 0.000 0.207 491 L C 2.985 179.855 176.870 0.000 0.000 1.078 491 L CA 1.889 56.776 54.840 0.078 0.000 0.749 491 L CB -0.636 41.406 42.059 -0.029 0.000 0.901 491 L HN 0.577 nan 8.230 nan 0.000 0.433 492 H N -0.659 118.377 119.070 -0.057 0.000 2.423 492 H HA -0.199 4.357 4.556 -0.000 0.000 0.297 492 H C 1.736 176.974 175.328 -0.150 0.000 1.075 492 H CA 1.349 57.334 56.048 -0.105 0.000 1.342 492 H CB 0.325 30.064 29.762 -0.038 0.000 1.395 492 H HN 0.337 nan 8.280 nan 0.000 0.530 493 D N 0.669 120.973 120.400 -0.160 0.000 2.117 493 D HA -0.142 4.498 4.640 0.000 0.000 0.197 493 D C 2.388 178.499 176.300 -0.315 0.000 0.987 493 D CA 0.417 54.280 54.000 -0.228 0.000 0.829 493 D CB -0.072 40.672 40.800 -0.093 0.000 0.961 493 D HN 0.338 nan 8.370 nan 0.000 0.460 494 L N 0.555 121.604 121.223 -0.289 0.000 2.046 494 L HA -0.131 4.209 4.340 0.000 0.000 0.208 494 L C 2.534 179.111 176.870 -0.488 0.000 1.077 494 L CA 1.419 56.046 54.840 -0.355 0.000 0.747 494 L CB -0.493 41.407 42.059 -0.266 0.000 0.896 494 L HN 0.035 nan 8.230 nan 0.000 0.432 495 M N -2.033 117.190 119.600 -0.629 0.000 2.080 495 M HA -0.311 4.169 4.480 0.000 0.000 0.260 495 M C 2.408 177.789 176.300 -1.532 0.000 1.068 495 M CA 2.071 56.653 55.300 -1.196 0.000 1.109 495 M CB -0.976 30.879 32.600 -1.241 0.000 1.342 495 M HN 0.353 nan 8.290 nan 0.000 0.405 496 C N 0.274 119.012 119.300 -0.936 0.000 2.422 496 C HA -0.134 4.326 4.460 0.000 0.000 0.279 496 C C 2.698 177.472 174.990 -0.361 0.000 1.305 496 C CA 0.801 59.535 59.018 -0.473 0.000 1.757 496 C CB -1.149 26.389 27.740 -0.336 0.000 1.962 496 C HN 0.568 nan 8.230 nan 0.000 0.499 497 Q N -0.687 118.875 119.800 -0.396 0.000 2.084 497 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 497 Q C 2.277 178.104 176.000 -0.288 0.000 0.978 497 Q CA 1.750 57.377 55.803 -0.293 0.000 0.844 497 Q CB -0.302 28.261 28.738 -0.293 0.000 0.898 497 Q HN 0.704 nan 8.270 nan 0.000 0.426 498 C N -0.573 118.462 119.300 -0.442 0.000 2.432 498 C HA -0.100 4.360 4.460 0.000 0.000 0.282 498 C C 1.286 176.108 174.990 -0.279 0.000 1.388 498 C CA 0.037 58.826 59.018 -0.381 0.000 1.777 498 C CB -0.815 26.627 27.740 -0.497 0.000 1.882 498 C HN 0.617 nan 8.230 nan 0.000 0.520 499 W N 1.088 122.140 121.300 -0.413 0.000 3.223 499 W HA 0.322 4.981 4.660 -0.001 0.000 0.389 499 W C 0.805 177.242 176.519 -0.137 0.000 1.118 499 W CA -0.891 56.022 57.345 -0.719 0.000 1.902 499 W CB -0.924 28.008 29.460 -0.881 0.000 1.094 499 W HN 0.304 nan 8.180 nan 0.000 0.666 500 R N 1.301 121.898 120.500 0.160 0.000 2.590 500 R HA -0.001 4.339 4.340 0.000 0.000 0.274 500 R C 1.761 178.230 176.300 0.282 0.000 1.061 500 R CA 0.164 56.364 56.100 0.166 0.000 1.081 500 R CB 0.979 31.311 30.300 0.052 0.000 0.984 500 R HN -0.023 nan 8.270 nan 0.000 0.448 501 K N 1.600 122.130 120.400 0.217 0.000 2.063 501 K HA -0.184 4.136 4.320 0.000 0.000 0.208 501 K C 0.345 177.015 176.600 0.117 0.000 1.048 501 K CA 1.545 57.942 56.287 0.183 0.000 0.928 501 K CB 0.060 32.628 32.500 0.114 0.000 0.713 501 K HN 0.460 nan 8.250 nan 0.000 0.442 502 D N 0.573 121.022 120.400 0.083 0.000 2.336 502 D HA 0.074 4.714 4.640 0.000 0.000 0.249 502 D C -1.932 174.399 176.300 0.052 0.000 1.213 502 D CA -2.414 51.614 54.000 0.047 0.000 0.870 502 D CB 1.549 42.362 40.800 0.021 0.000 1.076 502 D HN 0.003 nan 8.370 nan 0.000 0.483 503 P HA -0.149 nan 4.420 nan 0.000 0.217 503 P C 0.851 178.159 177.300 0.014 0.000 1.148 503 P CA 0.947 64.075 63.100 0.046 0.000 0.828 503 P CB 0.369 32.082 31.700 0.022 0.000 0.783 504 E N -0.233 119.966 120.200 -0.002 0.000 2.274 504 E HA -0.137 4.213 4.350 0.000 0.000 0.194 504 E C 1.546 178.123 176.600 -0.039 0.000 0.996 504 E CA 0.908 57.296 56.400 -0.021 0.000 0.840 504 E CB -0.501 29.187 29.700 -0.021 0.000 0.772 504 E HN 0.504 nan 8.360 nan 0.000 0.491 505 E N 0.377 120.557 120.200 -0.032 0.000 2.478 505 E HA 0.035 4.385 4.350 0.000 0.000 0.194 505 E C 0.316 176.864 176.600 -0.086 0.000 1.045 505 E CA -0.139 56.227 56.400 -0.058 0.000 0.868 505 E CB 0.234 29.910 29.700 -0.040 0.000 0.885 505 E HN -0.035 nan 8.360 nan 0.000 0.505 506 R N 1.961 122.421 120.500 -0.066 0.000 2.594 506 R HA 0.113 4.453 4.340 0.000 0.000 0.272 506 R C -2.187 174.013 176.300 -0.167 0.000 1.074 506 R CA -1.502 54.538 56.100 -0.100 0.000 1.105 506 R CB 0.237 30.514 30.300 -0.038 0.000 1.008 506 R HN -0.023 nan 8.270 nan 0.000 0.472 507 P HA -0.006 nan 4.420 nan 0.000 0.271 507 P C -0.574 176.593 177.300 -0.220 0.000 1.244 507 P CA -0.260 62.683 63.100 -0.262 0.000 0.793 507 P CB 0.464 32.022 31.700 -0.237 0.000 0.984 508 T N -2.431 112.041 114.554 -0.138 0.000 2.874 508 T HA 0.255 4.605 4.350 0.000 0.000 0.281 508 T C 1.041 175.663 174.700 -0.129 0.000 0.994 508 T CA -0.286 61.747 62.100 -0.112 0.000 1.015 508 T CB 0.023 68.893 68.868 0.005 0.000 1.028 508 T HN 0.085 nan 8.240 nan 0.000 0.523 509 F N 0.324 120.246 119.950 -0.046 0.000 2.234 509 F HA 0.079 4.607 4.527 0.001 0.000 0.299 509 F C 2.555 178.316 175.800 -0.065 0.000 1.087 509 F CA 1.041 58.967 58.000 -0.123 0.000 1.340 509 F CB -0.663 38.251 39.000 -0.143 0.000 1.031 509 F HN 0.738 nan 8.300 nan 0.000 0.500 510 E N -1.068 119.229 120.200 0.162 0.000 2.085 510 E HA -0.294 4.056 4.350 0.000 0.000 0.194 510 E C 1.969 178.635 176.600 0.111 0.000 0.994 510 E CA 1.625 58.096 56.400 0.119 0.000 0.801 510 E CB -0.411 29.353 29.700 0.107 0.000 0.743 510 E HN 0.533 nan 8.360 nan 0.000 0.453 511 Y N 1.040 121.343 120.300 0.004 0.000 2.163 511 Y HA -0.161 4.390 4.550 0.001 0.000 0.288 511 Y C 1.907 177.824 175.900 0.028 0.000 1.136 511 Y CA 1.282 59.384 58.100 0.003 0.000 1.147 511 Y CB -0.120 38.310 38.460 -0.050 0.000 0.987 511 Y HN -0.059 nan 8.280 nan 0.000 0.509 512 L N 0.364 121.611 121.223 0.040 0.000 2.079 512 L HA -0.271 4.069 4.340 0.000 0.000 0.210 512 L C 2.722 179.588 176.870 -0.007 0.000 1.081 512 L CA 1.904 56.729 54.840 -0.025 0.000 0.752 512 L CB -0.699 41.279 42.059 -0.134 0.000 0.896 512 L HN 0.357 nan 8.230 nan 0.000 0.433 513 Q N 0.118 119.918 119.800 -0.000 0.000 2.084 513 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 513 Q C 2.253 178.255 176.000 0.004 0.000 0.978 513 Q CA 1.882 57.697 55.803 0.020 0.000 0.844 513 Q CB -0.036 28.724 28.738 0.036 0.000 0.898 513 Q HN 0.529 nan 8.270 nan 0.000 0.426 514 A N 0.050 122.847 122.820 -0.038 0.000 1.929 514 A HA -0.120 4.200 4.320 0.000 0.000 0.216 514 A C 1.821 179.354 177.584 -0.086 0.000 1.176 514 A CA 0.858 52.861 52.037 -0.056 0.000 0.628 514 A CB -0.844 18.120 19.000 -0.060 0.000 0.816 514 A HN 0.588 nan 8.150 nan 0.000 0.444 515 F N 0.718 120.469 119.950 -0.332 0.000 2.102 515 F HA -0.157 4.370 4.527 0.000 0.000 0.298 515 F C 1.881 177.628 175.800 -0.088 0.000 1.105 515 F CA 1.875 59.700 58.000 -0.290 0.000 1.239 515 F CB -0.160 38.558 39.000 -0.471 0.000 0.991 515 F HN 0.137 nan 8.300 nan 0.000 0.474 516 L N -0.040 121.195 121.223 0.021 0.000 2.093 516 L HA -0.170 4.170 4.340 0.000 0.000 0.208 516 L C 2.365 179.214 176.870 -0.036 0.000 1.085 516 L CA 1.396 56.216 54.840 -0.033 0.000 0.755 516 L CB -0.788 41.314 42.059 0.072 0.000 0.904 516 L HN 0.174 nan 8.230 nan 0.000 0.435 517 E N 0.088 120.279 120.200 -0.015 0.000 2.085 517 E HA -0.224 4.126 4.350 0.000 0.000 0.194 517 E C 1.010 177.606 176.600 -0.006 0.000 0.994 517 E CA 1.313 57.718 56.400 0.008 0.000 0.801 517 E CB 0.035 29.740 29.700 0.008 0.000 0.743 517 E HN 0.416 nan 8.360 nan 0.000 0.453 518 D N -0.975 119.376 120.400 -0.082 0.000 2.340 518 D HA -0.026 4.614 4.640 0.000 0.000 0.217 518 D C 0.997 177.180 176.300 -0.195 0.000 1.081 518 D CA -0.044 53.893 54.000 -0.106 0.000 0.842 518 D CB -0.025 40.703 40.800 -0.120 0.000 0.934 518 D HN 0.160 nan 8.370 nan 0.000 0.511 519 Y N 0.452 120.502 120.300 -0.417 0.000 2.102 519 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 519 Y C 1.275 176.821 175.900 -0.590 0.000 1.178 519 Y CA 1.724 59.419 58.100 -0.674 0.000 1.146 519 Y CB -0.319 37.674 38.460 -0.777 0.000 0.968 519 Y HN -0.065 nan 8.280 nan 0.000 0.504 520 F N -0.889 118.987 119.950 -0.122 0.000 2.773 520 F HA 0.062 4.590 4.527 0.001 0.000 0.304 520 F C 2.140 177.868 175.800 -0.119 0.000 1.129 520 F CA 0.924 58.842 58.000 -0.136 0.000 1.378 520 F CB -0.335 38.652 39.000 -0.022 0.000 1.095 520 F HN 0.154 nan 8.300 nan 0.000 0.565 521 T N -5.607 108.930 114.554 -0.028 0.000 3.056 521 T HA 0.057 4.407 4.350 0.000 0.000 0.241 521 T C 1.850 176.492 174.700 -0.096 0.000 1.006 521 T CA 0.785 62.865 62.100 -0.033 0.000 1.115 521 T CB -0.236 68.622 68.868 -0.017 0.000 0.939 521 T HN -0.014 nan 8.240 nan 0.000 0.462 522 S N 0.693 116.289 115.700 -0.174 0.000 2.497 522 S HA 0.183 4.653 4.470 0.000 0.000 0.218 522 S C 1.766 176.230 174.600 -0.228 0.000 1.023 522 S CA 0.591 58.691 58.200 -0.167 0.000 0.913 522 S CB 0.172 63.282 63.200 -0.150 0.000 0.800 522 S HN 0.620 nan 8.310 nan 0.000 0.505 523 T N 0.966 115.271 114.554 -0.415 0.000 3.056 523 T HA 0.199 4.549 4.350 0.000 0.000 0.243 523 T C 0.196 174.599 174.700 -0.494 0.000 0.995 523 T CA 0.239 62.044 62.100 -0.491 0.000 1.091 523 T CB 0.270 68.665 68.868 -0.789 0.000 0.990 523 T HN 0.080 nan 8.240 nan 0.000 0.464 524 E N 1.748 121.567 120.200 -0.636 0.000 3.651 524 E HA 0.197 4.547 4.350 0.000 0.000 0.220 524 E C -2.152 174.414 176.600 -0.058 0.000 1.222 524 E CA -1.410 54.791 56.400 -0.333 0.000 1.114 524 E CB 1.414 30.857 29.700 -0.428 0.000 1.278 524 E HN 0.301 nan 8.360 nan 0.000 0.412 525 P HA -0.166 nan 4.420 nan 0.000 0.222 525 P C 0.268 177.621 177.300 0.088 0.000 1.147 525 P CA 1.057 64.174 63.100 0.029 0.000 0.790 525 P CB 0.268 31.962 31.700 -0.010 0.000 0.780 526 Q N -1.637 118.224 119.800 0.101 0.000 2.928 526 Q HA 0.255 4.595 4.340 0.000 0.000 0.353 526 Q C -0.902 175.182 176.000 0.140 0.000 0.870 526 Q CA -0.968 54.894 55.803 0.098 0.000 0.963 526 Q CB -0.339 28.425 28.738 0.044 0.000 1.419 526 Q HN 0.010 nan 8.270 nan 0.000 0.396 527 Y N 1.807 122.171 120.300 0.106 0.000 2.309 527 Y HA 0.210 4.759 4.550 -0.000 0.000 0.327 527 Y C -0.488 175.457 175.900 0.074 0.000 1.172 527 Y CA 0.174 58.358 58.100 0.139 0.000 1.280 527 Y CB 1.052 39.712 38.460 0.332 0.000 1.234 527 Y HN 0.360 nan 8.280 nan 0.000 0.512 528 Q N 8.067 127.413 119.800 -0.758 0.000 2.320 528 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 528 Q C -2.592 172.889 176.000 -0.864 0.000 1.023 528 Q CA -2.291 53.163 55.803 -0.582 0.000 0.744 528 Q CB 1.816 30.388 28.738 -0.276 0.000 1.246 528 Q HN 0.537 nan 8.270 nan 0.000 0.462 529 P HA -0.001 nan 4.420 nan 0.000 0.267 529 P C 0.060 177.310 177.300 -0.085 0.000 1.205 529 P CA 0.248 63.270 63.100 -0.130 0.000 0.765 529 P CB 1.048 32.830 31.700 0.136 0.000 0.828 530 G N 2.088 110.886 108.800 -0.003 0.000 2.624 530 G HA2 -0.013 3.947 3.960 0.000 0.000 0.217 530 G HA3 -0.013 3.947 3.960 0.000 0.000 0.217 530 G C 0.845 175.761 174.900 0.026 0.000 1.506 530 G CA -0.112 44.990 45.100 0.003 0.000 1.072 530 G HN 0.555 nan 8.290 nan 0.000 0.568 531 E N -0.846 119.372 120.200 0.029 0.000 2.072 531 E HA -0.082 4.268 4.350 0.000 0.000 0.190 531 E C 2.047 178.678 176.600 0.052 0.000 0.982 531 E CA 1.149 57.569 56.400 0.032 0.000 0.803 531 E CB 0.116 29.831 29.700 0.025 0.000 0.755 531 E HN 0.384 nan 8.360 nan 0.000 0.453 532 N N -0.724 118.011 118.700 0.059 0.000 2.508 532 N HA 0.172 4.912 4.740 0.000 0.000 0.186 532 N C 0.264 175.826 175.510 0.087 0.000 1.034 532 N CA 0.414 53.503 53.050 0.065 0.000 0.885 532 N CB 0.478 38.994 38.487 0.048 0.000 1.135 532 N HN 0.040 nan 8.380 nan 0.000 0.435 533 L N 0.000 121.290 121.223 0.112 0.000 2.949 533 L HA 0.000 4.340 4.340 0.000 0.000 0.249 533 L CA 0.000 54.937 54.840 0.162 0.000 0.813 533 L CB 0.000 42.147 42.059 0.147 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502