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 1bos_1_N DATA FIRST_RESID 3401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 3401 T HA 0.000 nan 4.350 nan 0.000 0.000 3401 T C 0.000 174.690 174.700 -0.017 0.000 0.000 3401 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 3401 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 3402 P HA 0.344 nan 4.420 nan 0.000 0.272 3402 P C -0.705 176.573 177.300 -0.036 0.000 1.223 3402 P CA -0.258 62.828 63.100 -0.023 0.000 0.784 3402 P CB 0.573 32.264 31.700 -0.016 0.000 0.923 3403 D N 0.387 120.762 120.400 -0.041 0.000 2.423 3403 D HA 0.022 4.662 4.640 0.000 0.000 0.238 3403 D C 0.892 177.155 176.300 -0.062 0.000 1.142 3403 D CA -0.111 53.855 54.000 -0.058 0.000 0.884 3403 D CB 0.609 41.376 40.800 -0.054 0.000 1.199 3403 D HN 0.389 nan 8.370 nan 0.000 0.438 3404 c N 1.620 120.167 118.600 -0.087 0.000 2.485 3404 c HA 0.377 4.947 4.570 0.000 0.000 0.445 3404 c C -0.260 173.772 174.090 -0.097 0.000 1.404 3404 c CA 0.305 56.581 56.329 -0.088 0.000 2.577 3404 c CB 0.027 42.471 42.510 -0.109 0.000 2.780 3404 c HN 0.489 nan 8.230 nan 0.000 0.574 3405 V N 0.096 119.933 119.914 -0.129 0.000 3.049 3405 V HA 0.711 4.831 4.120 0.000 0.000 0.309 3405 V C -0.860 175.155 176.094 -0.131 0.000 1.148 3405 V CA -0.151 62.077 62.300 -0.121 0.000 0.990 3405 V CB 1.160 32.900 31.823 -0.139 0.000 1.039 3405 V HN 0.303 nan 8.190 nan 0.000 0.430 3406 T N 1.550 116.042 114.554 -0.104 0.000 2.881 3406 T HA 0.940 5.290 4.350 0.000 0.000 0.290 3406 T C 0.100 174.751 174.700 -0.082 0.000 1.000 3406 T CA 0.123 62.165 62.100 -0.097 0.000 0.978 3406 T CB 1.495 70.319 68.868 -0.074 0.000 0.997 3406 T HN 1.719 nan 8.240 nan 0.000 0.443 3407 G N 1.922 110.674 108.800 -0.080 0.000 2.317 3407 G HA2 0.406 4.366 3.960 0.000 0.000 0.293 3407 G HA3 0.406 4.366 3.960 0.000 0.000 0.293 3407 G C -1.909 172.960 174.900 -0.052 0.000 1.287 3407 G CA -0.940 44.124 45.100 -0.059 0.000 0.850 3407 G HN 0.597 nan 8.290 nan 0.000 0.515 3408 K N -0.253 120.126 120.400 -0.036 0.000 2.118 3408 K HA 0.552 4.872 4.320 0.000 0.000 0.264 3408 K C -0.104 176.476 176.600 -0.034 0.000 1.000 3408 K CA -0.625 55.650 56.287 -0.019 0.000 0.929 3408 K CB 2.295 34.793 32.500 -0.003 0.000 1.021 3408 K HN 0.228 nan 8.250 nan 0.000 0.463 3409 V N 2.764 122.668 119.914 -0.017 0.000 2.479 3409 V HA -0.041 4.079 4.120 0.000 0.000 0.281 3409 V C 1.514 177.587 176.094 -0.034 0.000 1.031 3409 V CA 0.506 62.784 62.300 -0.036 0.000 1.038 3409 V CB 0.691 32.525 31.823 0.019 0.000 0.981 3409 V HN 0.864 nan 8.190 nan 0.000 0.478 3410 E N 3.849 123.991 120.200 -0.097 0.000 2.140 3410 E HA 0.052 4.402 4.350 0.000 0.000 0.191 3410 E C -0.297 176.339 176.600 0.060 0.000 0.973 3410 E CA 0.561 56.939 56.400 -0.037 0.000 0.829 3410 E CB 0.501 30.154 29.700 -0.078 0.000 0.781 3410 E HN 0.830 nan 8.360 nan 0.000 0.466 3411 Y N -2.188 118.112 120.300 0.001 0.000 2.677 3411 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 3411 Y C -0.862 175.020 175.900 -0.031 0.000 1.196 3411 Y CA -1.253 56.844 58.100 -0.006 0.000 1.059 3411 Y CB 0.747 39.198 38.460 -0.015 0.000 1.315 3411 Y HN -0.184 nan 8.280 nan 0.000 0.455 3412 T N -0.487 114.168 114.554 0.168 0.000 2.924 3412 T HA 0.716 5.066 4.350 0.000 0.000 0.291 3412 T C -1.323 173.329 174.700 -0.080 0.000 1.045 3412 T CA -0.990 61.067 62.100 -0.071 0.000 1.015 3412 T CB 2.442 71.256 68.868 -0.091 0.000 1.103 3412 T HN 0.933 nan 8.240 nan 0.000 0.496 3413 K N 0.922 121.118 120.400 -0.339 0.000 2.513 3413 K HA 0.408 4.728 4.320 0.000 0.000 0.251 3413 K C -1.992 174.453 176.600 -0.258 0.000 0.939 3413 K CA -0.894 55.293 56.287 -0.166 0.000 0.793 3413 K CB 2.193 34.679 32.500 -0.023 0.000 1.241 3413 K HN 0.757 nan 8.250 nan 0.000 0.431 3414 Y N 3.636 123.884 120.300 -0.087 0.000 2.313 3414 Y HA 0.314 4.864 4.550 0.000 0.000 0.332 3414 Y C -0.415 175.506 175.900 0.034 0.000 1.071 3414 Y CA -0.027 58.120 58.100 0.079 0.000 1.169 3414 Y CB 0.857 39.399 38.460 0.136 0.000 1.192 3414 Y HN 0.607 nan 8.280 nan 0.000 0.487 3415 N N 3.539 122.103 118.700 -0.227 0.000 2.472 3415 N HA 0.063 4.803 4.740 0.000 0.000 0.289 3415 N C 0.216 175.705 175.510 -0.035 0.000 1.156 3415 N CA -0.409 52.585 53.050 -0.094 0.000 0.940 3415 N CB 1.333 39.749 38.487 -0.118 0.000 1.200 3415 N HN 0.795 nan 8.380 nan 0.000 0.511 3416 D N -0.355 120.055 120.400 0.016 0.000 2.263 3416 D HA -0.147 4.493 4.640 0.000 0.000 0.208 3416 D C 0.151 176.483 176.300 0.053 0.000 0.971 3416 D CA 1.050 55.083 54.000 0.055 0.000 0.867 3416 D CB 0.133 40.953 40.800 0.034 0.000 0.929 3416 D HN 0.548 nan 8.370 nan 0.000 0.492 3417 D N -1.078 119.329 120.400 0.012 0.000 2.491 3417 D HA 0.012 4.652 4.640 0.000 0.000 0.228 3417 D C -0.121 176.221 176.300 0.069 0.000 1.183 3417 D CA -0.102 53.924 54.000 0.043 0.000 0.827 3417 D CB -0.195 40.616 40.800 0.018 0.000 0.989 3417 D HN 0.035 nan 8.370 nan 0.000 0.494 3418 D N 0.079 120.468 120.400 -0.018 0.000 3.059 3418 D HA -0.172 4.468 4.640 0.000 0.000 0.220 3418 D C 0.267 176.476 176.300 -0.150 0.000 1.169 3418 D CA 1.484 55.388 54.000 -0.160 0.000 0.902 3418 D CB -1.975 38.917 40.800 0.154 0.000 1.116 3418 D HN 0.592 nan 8.370 nan 0.000 0.417 3419 T N -2.500 112.004 114.554 -0.083 0.000 2.810 3419 T HA 0.572 4.922 4.350 0.000 0.000 0.277 3419 T C -0.064 174.633 174.700 -0.006 0.000 0.973 3419 T CA -0.755 61.383 62.100 0.065 0.000 0.949 3419 T CB 1.767 70.739 68.868 0.174 0.000 1.075 3419 T HN 0.049 nan 8.240 nan 0.000 0.537 3420 F N 0.103 120.030 119.950 -0.038 0.000 2.547 3420 F HA 0.536 5.063 4.527 0.000 0.000 0.316 3420 F C -0.328 175.545 175.800 0.123 0.000 1.121 3420 F CA -0.491 57.493 58.000 -0.026 0.000 0.911 3420 F CB 2.140 41.137 39.000 -0.006 0.000 1.179 3420 F HN 0.737 nan 8.300 nan 0.000 0.443 3421 T N 4.898 119.347 114.554 -0.176 0.000 2.895 3421 T HA 0.700 5.050 4.350 0.000 0.000 0.283 3421 T C -1.316 173.317 174.700 -0.111 0.000 1.014 3421 T CA -0.551 61.551 62.100 0.002 0.000 1.037 3421 T CB 1.829 70.721 68.868 0.039 0.000 1.006 3421 T HN 0.444 nan 8.240 nan 0.000 0.468 3422 V N 2.230 122.147 119.914 0.005 0.000 2.925 3422 V HA 0.727 4.847 4.120 0.000 0.000 0.311 3422 V C -1.305 174.645 176.094 -0.240 0.000 1.104 3422 V CA -0.910 61.333 62.300 -0.095 0.000 0.954 3422 V CB 2.410 34.277 31.823 0.074 0.000 1.022 3422 V HN 0.792 nan 8.190 nan 0.000 0.427 3423 K N 3.893 124.016 120.400 -0.462 0.000 2.450 3423 K HA 0.771 5.091 4.320 0.000 0.000 0.257 3423 K C -1.932 174.467 176.600 -0.336 0.000 0.953 3423 K CA -0.295 55.691 56.287 -0.502 0.000 0.844 3423 K CB 1.754 33.659 32.500 -0.992 0.000 1.103 3423 K HN 0.415 nan 8.250 nan 0.000 0.429 3424 V N 4.409 124.182 119.914 -0.234 0.000 2.638 3424 V HA 0.711 4.831 4.120 0.000 0.000 0.306 3424 V C 0.783 176.792 176.094 -0.141 0.000 1.052 3424 V CA 0.173 62.365 62.300 -0.180 0.000 0.885 3424 V CB 0.999 32.702 31.823 -0.199 0.000 0.999 3424 V HN 1.056 nan 8.190 nan 0.000 0.424 3425 G N 4.435 113.173 108.800 -0.104 0.000 2.565 3425 G HA2 -0.277 3.683 3.960 0.000 0.000 0.295 3425 G HA3 -0.277 3.683 3.960 0.000 0.000 0.295 3425 G C 0.432 175.293 174.900 -0.064 0.000 1.165 3425 G CA 0.663 45.718 45.100 -0.075 0.000 0.977 3425 G HN 1.023 nan 8.290 nan 0.000 0.546 3426 D N 0.517 120.884 120.400 -0.054 0.000 2.469 3426 D HA 0.224 4.864 4.640 0.000 0.000 0.215 3426 D C 0.309 176.590 176.300 -0.031 0.000 1.154 3426 D CA 0.213 54.193 54.000 -0.032 0.000 0.832 3426 D CB 0.359 41.149 40.800 -0.017 0.000 1.008 3426 D HN 0.341 nan 8.370 nan 0.000 0.506 3427 K N 0.903 121.267 120.400 -0.059 0.000 2.203 3427 K HA 0.391 4.711 4.320 0.000 0.000 0.251 3427 K C -0.564 175.994 176.600 -0.070 0.000 0.944 3427 K CA -0.534 55.724 56.287 -0.049 0.000 0.829 3427 K CB 2.596 35.055 32.500 -0.069 0.000 1.125 3427 K HN 0.067 nan 8.250 nan 0.000 0.430 3428 E N 3.191 123.378 120.200 -0.022 0.000 2.129 3428 E HA 0.389 4.739 4.350 0.000 0.000 0.268 3428 E C -1.004 175.624 176.600 0.048 0.000 0.900 3428 E CA -0.399 55.995 56.400 -0.010 0.000 0.755 3428 E CB 0.731 30.464 29.700 0.055 0.000 1.117 3428 E HN 0.370 nan 8.360 nan 0.000 0.410 3429 L N 3.856 125.121 121.223 0.070 0.000 2.283 3429 L HA 0.645 4.985 4.340 0.000 0.000 0.259 3429 L C -0.609 176.490 176.870 0.383 0.000 1.027 3429 L CA -1.200 53.753 54.840 0.187 0.000 0.828 3429 L CB 1.283 43.380 42.059 0.064 0.000 1.380 3429 L HN 0.507 nan 8.230 nan 0.000 0.425 3430 F N -1.567 118.530 119.950 0.246 0.000 2.620 3430 F HA 0.874 5.401 4.527 0.000 0.000 0.320 3430 F C -0.492 175.226 175.800 -0.136 0.000 1.069 3430 F CA -0.783 57.294 58.000 0.127 0.000 0.953 3430 F CB 1.900 40.924 39.000 0.040 0.000 1.322 3430 F HN 0.347 nan 8.300 nan 0.000 0.479 3431 T N 0.639 114.964 114.554 -0.381 0.000 2.900 3431 T HA 0.329 4.679 4.350 0.000 0.000 0.295 3431 T C -0.228 174.409 174.700 -0.105 0.000 1.044 3431 T CA -0.575 61.109 62.100 -0.692 0.000 0.995 3431 T CB 1.111 69.375 68.868 -1.007 0.000 1.072 3431 T HN 0.912 nan 8.240 nan 0.000 0.473 3432 N N 2.385 121.035 118.700 -0.083 0.000 2.230 3432 N HA 0.068 4.808 4.740 0.000 0.000 0.202 3432 N C -0.218 175.343 175.510 0.085 0.000 1.119 3432 N CA -0.386 52.730 53.050 0.110 0.000 0.851 3432 N CB 0.180 38.738 38.487 0.117 0.000 0.990 3432 N HN 0.307 nan 8.380 nan 0.000 0.497 3433 R N 0.713 121.218 120.500 0.008 0.000 2.210 3433 R HA 0.091 4.431 4.340 0.000 0.000 0.338 3433 R C 0.227 176.640 176.300 0.189 0.000 1.062 3433 R CA -0.535 55.584 56.100 0.031 0.000 0.902 3433 R CB -0.079 30.202 30.300 -0.032 0.000 1.050 3433 R HN 0.206 nan 8.270 nan 0.000 0.461 3434 W N 1.847 123.121 121.300 -0.044 0.000 2.374 3434 W HA -0.075 4.585 4.660 -0.000 0.000 0.288 3434 W C 1.317 177.799 176.519 -0.062 0.000 1.218 3434 W CA 0.284 57.603 57.345 -0.043 0.000 1.245 3434 W CB -0.522 28.932 29.460 -0.010 0.000 1.126 3434 W HN 0.508 nan 8.180 nan 0.000 0.545 3435 N N 0.172 118.974 118.700 0.169 0.000 2.205 3435 N HA -0.146 4.594 4.740 0.000 0.000 0.186 3435 N C 1.735 177.270 175.510 0.041 0.000 1.015 3435 N CA 1.185 54.284 53.050 0.081 0.000 0.862 3435 N CB -0.865 37.659 38.487 0.061 0.000 0.986 3435 N HN 0.196 nan 8.380 nan 0.000 0.429 3436 L N 0.752 122.002 121.223 0.045 0.000 2.478 3436 L HA -0.056 4.284 4.340 0.000 0.000 0.223 3436 L C 2.109 178.940 176.870 -0.066 0.000 1.140 3436 L CA 0.407 55.282 54.840 0.059 0.000 0.842 3436 L CB -0.145 41.977 42.059 0.105 0.000 0.953 3436 L HN 0.197 nan 8.230 nan 0.000 0.452 3437 Q N -0.257 119.387 119.800 -0.261 0.000 1.993 3437 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 3437 Q C 2.427 178.170 176.000 -0.428 0.000 0.984 3437 Q CA 2.115 57.482 55.803 -0.726 0.000 0.837 3437 Q CB -0.170 28.138 28.738 -0.717 0.000 0.902 3437 Q HN 0.571 nan 8.270 nan 0.000 0.423 3438 S N 0.720 116.295 115.700 -0.208 0.000 2.428 3438 S HA -0.048 4.422 4.470 0.000 0.000 0.230 3438 S C 2.007 176.566 174.600 -0.069 0.000 1.014 3438 S CA 0.596 58.731 58.200 -0.107 0.000 0.957 3438 S CB -0.433 62.720 63.200 -0.079 0.000 0.784 3438 S HN 0.228 nan 8.310 nan 0.000 0.499 3439 L N 0.688 121.870 121.223 -0.070 0.000 2.017 3439 L HA -0.037 4.303 4.340 0.000 0.000 0.208 3439 L C 2.603 179.484 176.870 0.019 0.000 1.073 3439 L CA 1.270 56.039 54.840 -0.118 0.000 0.745 3439 L CB -0.743 41.233 42.059 -0.139 0.000 0.894 3439 L HN 0.303 nan 8.230 nan 0.000 0.432 3440 L N -0.715 120.625 121.223 0.195 0.000 2.093 3440 L HA -0.208 4.132 4.340 0.000 0.000 0.208 3440 L C 2.530 179.557 176.870 0.261 0.000 1.085 3440 L CA 0.650 55.694 54.840 0.339 0.000 0.755 3440 L CB -0.329 41.998 42.059 0.445 0.000 0.904 3440 L HN 0.224 nan 8.230 nan 0.000 0.435 3441 L N -0.832 120.511 121.223 0.199 0.000 2.093 3441 L HA -0.146 4.194 4.340 0.000 0.000 0.208 3441 L C 2.586 179.522 176.870 0.109 0.000 1.085 3441 L CA 1.566 56.519 54.840 0.189 0.000 0.755 3441 L CB -0.301 41.856 42.059 0.164 0.000 0.904 3441 L HN 0.090 nan 8.230 nan 0.000 0.435 3442 S N -0.208 115.523 115.700 0.052 0.000 2.368 3442 S HA -0.159 4.311 4.470 0.000 0.000 0.225 3442 S C 2.113 176.736 174.600 0.039 0.000 1.030 3442 S CA 1.077 59.287 58.200 0.017 0.000 0.999 3442 S CB -0.621 62.553 63.200 -0.044 0.000 0.844 3442 S HN 0.636 nan 8.310 nan 0.000 0.459 3443 A N 1.242 124.109 122.820 0.078 0.000 1.933 3443 A HA -0.202 4.118 4.320 0.000 0.000 0.218 3443 A C 2.125 179.781 177.584 0.120 0.000 1.175 3443 A CA 1.722 53.843 52.037 0.141 0.000 0.628 3443 A CB -0.633 18.555 19.000 0.313 0.000 0.814 3443 A HN 0.573 nan 8.150 nan 0.000 0.444 3444 Q N -0.354 119.521 119.800 0.124 0.000 2.016 3444 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 3444 Q C 2.019 178.065 176.000 0.076 0.000 0.978 3444 Q CA 1.582 57.446 55.803 0.101 0.000 0.833 3444 Q CB -0.242 28.570 28.738 0.122 0.000 0.895 3444 Q HN 0.674 nan 8.270 nan 0.000 0.427 3445 I N 0.900 121.513 120.570 0.071 0.000 2.151 3445 I HA -0.272 3.898 4.170 0.000 0.000 0.243 3445 I C 2.213 178.355 176.117 0.041 0.000 1.080 3445 I CA 1.820 63.151 61.300 0.052 0.000 1.339 3445 I CB -0.350 37.677 38.000 0.045 0.000 1.039 3445 I HN 0.420 nan 8.210 nan 0.000 0.409 3446 T N -2.117 112.461 114.554 0.040 0.000 3.144 3446 T HA 0.319 4.669 4.350 0.000 0.000 0.249 3446 T C 1.341 176.062 174.700 0.036 0.000 1.089 3446 T CA 0.296 62.414 62.100 0.031 0.000 0.989 3446 T CB 0.323 69.204 68.868 0.022 0.000 0.992 3446 T HN 0.569 nan 8.240 nan 0.000 0.540 3447 G N 1.781 110.607 108.800 0.044 0.000 2.176 3447 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 3447 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 3447 G C 0.033 174.960 174.900 0.045 0.000 1.024 3447 G CA 0.218 45.342 45.100 0.040 0.000 0.755 3447 G HN 0.588 nan 8.290 nan 0.000 0.507 3448 M N 0.350 119.989 119.600 0.065 0.000 2.198 3448 M HA 0.324 4.804 4.480 0.000 0.000 0.315 3448 M C 0.757 177.094 176.300 0.062 0.000 1.134 3448 M CA 0.603 55.950 55.300 0.078 0.000 1.171 3448 M CB 0.404 33.086 32.600 0.135 0.000 1.413 3448 M HN 0.119 nan 8.290 nan 0.000 0.467 3449 T N 2.070 116.652 114.554 0.047 0.000 2.767 3449 T HA 0.517 4.867 4.350 0.000 0.000 0.288 3449 T C -0.433 174.262 174.700 -0.008 0.000 0.963 3449 T CA -0.807 61.299 62.100 0.010 0.000 1.019 3449 T CB 0.685 69.553 68.868 -0.000 0.000 0.923 3449 T HN 0.530 nan 8.240 nan 0.000 0.468 3450 V N 1.132 121.009 119.914 -0.063 0.000 2.715 3450 V HA 0.840 4.960 4.120 0.000 0.000 0.310 3450 V C -0.236 175.749 176.094 -0.181 0.000 1.054 3450 V CA -0.710 61.492 62.300 -0.162 0.000 0.928 3450 V CB 1.993 33.681 31.823 -0.226 0.000 1.007 3450 V HN 0.762 nan 8.190 nan 0.000 0.437 3451 T N 5.358 119.782 114.554 -0.216 0.000 2.792 3451 T HA 0.657 5.008 4.350 0.000 0.000 0.280 3451 T C -0.297 174.254 174.700 -0.247 0.000 0.990 3451 T CA -0.058 61.928 62.100 -0.190 0.000 0.960 3451 T CB 0.929 69.717 68.868 -0.134 0.000 0.939 3451 T HN 0.643 nan 8.240 nan 0.000 0.439 3452 I N 3.467 123.873 120.570 -0.272 0.000 2.336 3452 I HA 0.370 4.540 4.170 0.000 0.000 0.292 3452 I C 0.194 176.186 176.117 -0.208 0.000 0.991 3452 I CA -0.741 60.360 61.300 -0.332 0.000 1.227 3452 I CB 1.338 38.995 38.000 -0.571 0.000 1.366 3452 I HN 0.315 nan 8.210 nan 0.000 0.466 3453 K N 4.259 124.580 120.400 -0.131 0.000 2.265 3453 K HA 0.631 4.951 4.320 0.000 0.000 0.267 3453 K C -0.548 176.029 176.600 -0.038 0.000 0.994 3453 K CA -0.425 55.818 56.287 -0.073 0.000 0.860 3453 K CB 1.946 34.417 32.500 -0.049 0.000 1.099 3453 K HN 0.529 nan 8.250 nan 0.000 0.448 3454 T N 1.082 115.611 114.554 -0.042 0.000 2.886 3454 T HA 0.178 4.529 4.350 0.000 0.000 0.330 3454 T C -0.293 174.391 174.700 -0.027 0.000 1.488 3454 T CA -0.685 61.401 62.100 -0.023 0.000 1.054 3454 T CB 1.089 69.945 68.868 -0.020 0.000 1.348 3454 T HN 0.647 nan 8.240 nan 0.000 0.489 3455 N N 1.266 119.959 118.700 -0.012 0.000 2.416 3455 N HA 0.216 4.956 4.740 0.000 0.000 0.177 3455 N C 0.956 176.478 175.510 0.019 0.000 1.036 3455 N CA 0.463 53.517 53.050 0.006 0.000 0.901 3455 N CB 0.223 38.720 38.487 0.017 0.000 0.976 3455 N HN 0.608 nan 8.380 nan 0.000 0.444 3456 A N 0.567 123.375 122.820 -0.020 0.000 3.118 3456 A HA 0.169 4.489 4.320 0.000 0.000 0.256 3456 A C -0.007 177.415 177.584 -0.269 0.000 1.667 3456 A CA -0.306 51.679 52.037 -0.086 0.000 1.338 3456 A CB -0.702 18.222 19.000 -0.125 0.000 1.127 3456 A HN 0.403 nan 8.150 nan 0.000 0.634 3457 c N 3.038 121.588 118.600 -0.083 0.000 2.756 3457 c HA 0.553 5.123 4.570 0.000 0.000 0.504 3457 c C 0.159 174.241 174.090 -0.014 0.000 1.028 3457 c CA -0.234 56.043 56.329 -0.087 0.000 1.167 3457 c CB -2.571 39.920 42.510 -0.032 0.000 1.444 3457 c HN 0.850 nan 8.230 nan 0.000 0.577 3458 H N 0.589 119.671 119.070 0.020 0.000 3.014 3458 H HA 0.449 5.005 4.556 0.000 0.000 0.337 3458 H C -0.731 174.622 175.328 0.042 0.000 1.320 3458 H CA -0.962 55.101 56.048 0.025 0.000 1.128 3458 H CB -0.093 29.688 29.762 0.030 0.000 1.862 3458 H HN 0.146 nan 8.280 nan 0.000 0.536 3459 N N 0.508 119.323 118.700 0.192 0.000 2.412 3459 N HA 0.245 4.985 4.740 0.000 0.000 0.258 3459 N C 1.197 176.844 175.510 0.228 0.000 1.236 3459 N CA 2.045 55.185 53.050 0.150 0.000 0.882 3459 N CB 0.818 39.376 38.487 0.119 0.000 1.066 3459 N HN 1.109 nan 8.380 nan 0.000 0.465 3460 G N 0.809 109.717 108.800 0.179 0.000 2.176 3460 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 3460 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 3460 G C 0.531 175.612 174.900 0.302 0.000 0.979 3460 G CA 0.065 45.305 45.100 0.234 0.000 0.641 3460 G HN 0.864 nan 8.290 nan 0.000 0.530 3461 G N 0.131 108.958 108.800 0.045 0.000 2.527 3461 G HA2 0.656 4.616 3.960 0.000 0.000 0.248 3461 G HA3 0.656 4.616 3.960 0.000 0.000 0.248 3461 G C 0.650 175.545 174.900 -0.008 0.000 1.231 3461 G CA 0.530 45.536 45.100 -0.156 0.000 0.838 3461 G HN 1.184 nan 8.290 nan 0.000 0.570 3462 G N -0.882 107.812 108.800 -0.177 0.000 2.462 3462 G HA2 0.752 4.712 3.960 0.000 0.000 0.319 3462 G HA3 0.752 4.712 3.960 0.000 0.000 0.319 3462 G C -0.885 173.852 174.900 -0.272 0.000 1.171 3462 G CA -0.616 44.057 45.100 -0.712 0.000 0.920 3462 G HN 1.043 nan 8.290 nan 0.000 0.499 3463 F N -1.801 117.881 119.950 -0.447 0.000 2.686 3463 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 3463 F C 0.372 176.056 175.800 -0.193 0.000 1.128 3463 F CA -0.572 57.279 58.000 -0.249 0.000 0.946 3463 F CB 1.753 40.636 39.000 -0.194 0.000 1.336 3463 F HN 0.534 nan 8.300 nan 0.000 0.457 3464 S N -1.969 113.712 115.700 -0.031 0.000 2.661 3464 S HA 0.324 4.794 4.470 0.000 0.000 0.275 3464 S C -0.489 174.165 174.600 0.090 0.000 1.075 3464 S CA -0.285 57.865 58.200 -0.084 0.000 1.251 3464 S CB -0.215 62.929 63.200 -0.093 0.000 1.167 3464 S HN 0.672 nan 8.310 nan 0.000 0.648 3465 E N 1.556 121.845 120.200 0.148 0.000 2.156 3465 E HA 0.638 4.988 4.350 0.000 0.000 0.279 3465 E C -1.419 175.213 176.600 0.053 0.000 0.965 3465 E CA -0.658 55.788 56.400 0.077 0.000 0.789 3465 E CB 2.129 31.845 29.700 0.025 0.000 1.098 3465 E HN 0.189 nan 8.360 nan 0.000 0.397 3466 V N 4.354 124.242 119.914 -0.043 0.000 2.760 3466 V HA 0.429 4.549 4.120 0.000 0.000 0.309 3466 V C -0.380 175.497 176.094 -0.362 0.000 1.077 3466 V CA -0.769 61.370 62.300 -0.269 0.000 0.910 3466 V CB 1.793 33.362 31.823 -0.423 0.000 1.008 3466 V HN 0.591 nan 8.190 nan 0.000 0.424 3467 I N 3.737 124.084 120.570 -0.372 0.000 2.412 3467 I HA 0.515 4.685 4.170 0.000 0.000 0.296 3467 I C -1.123 174.769 176.117 -0.374 0.000 0.987 3467 I CA -0.288 60.864 61.300 -0.247 0.000 1.180 3467 I CB 1.593 39.524 38.000 -0.115 0.000 1.340 3467 I HN 0.438 nan 8.210 nan 0.000 0.455 3468 F N 5.376 125.329 119.950 0.005 0.000 2.411 3468 F HA 0.572 5.099 4.527 0.000 0.000 0.352 3468 F C 0.518 176.319 175.800 0.001 0.000 1.123 3468 F CA -0.503 57.500 58.000 0.005 0.000 1.044 3468 F CB 1.009 40.017 39.000 0.013 0.000 1.135 3468 F HN 0.318 nan 8.300 nan 0.000 0.461 3469 R N 0.000 120.587 120.500 0.145 0.000 2.786 3469 R HA 0.000 4.340 4.340 0.000 0.000 0.208 3469 R CA 0.000 56.150 56.100 0.083 0.000 0.921 3469 R CB 0.000 30.322 30.300 0.036 0.000 0.687 3469 R HN 0.000 nan 8.270 nan 0.000 0.535