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 2dev_1_F DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.880 174.900 -0.034 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 K N -0.106 120.267 120.400 -0.045 0.000 2.219 3 K HA 0.617 4.937 4.320 0.000 0.000 0.258 3 K C -0.889 175.616 176.600 -0.159 0.000 1.008 3 K CA -0.322 55.878 56.287 -0.145 0.000 0.928 3 K CB 1.888 34.266 32.500 -0.203 0.000 0.983 3 K HN 0.246 nan 8.250 nan 0.000 0.484 4 V N 1.817 121.550 119.914 -0.303 0.000 2.760 4 V HA 0.343 4.463 4.120 0.000 0.000 0.309 4 V C -1.345 174.533 176.094 -0.360 0.000 1.077 4 V CA -0.943 61.251 62.300 -0.176 0.000 0.910 4 V CB 1.148 32.927 31.823 -0.073 0.000 1.008 4 V HN 0.656 nan 8.190 nan 0.000 0.424 5 Y N 1.916 122.221 120.300 0.008 0.000 2.587 5 Y HA 0.715 5.265 4.550 0.000 0.000 0.337 5 Y C 0.072 175.876 175.900 -0.161 0.000 1.065 5 Y CA -0.888 57.194 58.100 -0.029 0.000 1.126 5 Y CB 2.011 40.559 38.460 0.147 0.000 1.279 5 Y HN 0.500 nan 8.280 nan 0.000 0.489 6 K N 1.283 121.484 120.400 -0.332 0.000 2.375 6 K HA 0.561 4.881 4.320 0.000 0.000 0.249 6 K C -1.717 174.429 176.600 -0.757 0.000 0.942 6 K CA -0.875 55.098 56.287 -0.524 0.000 0.806 6 K CB 1.427 33.556 32.500 -0.619 0.000 1.227 6 K HN 0.640 nan 8.250 nan 0.000 0.430 7 K N 2.321 122.502 120.400 -0.364 0.000 2.345 7 K HA 0.372 4.692 4.320 0.000 0.000 0.255 7 K C -0.992 175.573 176.600 -0.058 0.000 0.934 7 K CA -0.977 55.158 56.287 -0.253 0.000 0.801 7 K CB 2.052 34.460 32.500 -0.153 0.000 1.137 7 K HN 0.436 nan 8.250 nan 0.000 0.424 8 V N -1.057 118.891 119.914 0.056 0.000 2.815 8 V HA 0.506 4.626 4.120 0.000 0.000 0.314 8 V C -0.550 175.567 176.094 0.038 0.000 1.064 8 V CA -0.868 61.489 62.300 0.095 0.000 0.952 8 V CB 1.837 33.769 31.823 0.182 0.000 1.020 8 V HN 0.798 nan 8.190 nan 0.000 0.439 9 E N 2.355 122.572 120.200 0.029 0.000 2.156 9 E HA 0.682 5.032 4.350 0.000 0.000 0.279 9 E C -1.343 175.266 176.600 0.015 0.000 0.965 9 E CA -0.562 55.849 56.400 0.017 0.000 0.789 9 E CB 1.611 31.321 29.700 0.017 0.000 1.098 9 E HN 0.743 nan 8.360 nan 0.000 0.397 10 L N 2.684 123.912 121.223 0.008 0.000 2.279 10 L HA 0.625 4.965 4.340 0.000 0.000 0.262 10 L C -0.936 175.933 176.870 -0.000 0.000 1.019 10 L CA -1.252 53.588 54.840 -0.001 0.000 0.823 10 L CB 2.237 44.287 42.059 -0.014 0.000 1.358 10 L HN 0.290 nan 8.230 nan 0.000 0.432 11 V N 0.619 120.531 119.914 -0.004 0.000 2.398 11 V HA 0.441 4.561 4.120 0.000 0.000 0.282 11 V C 0.246 176.336 176.094 -0.006 0.000 1.014 11 V CA -0.590 61.710 62.300 0.001 0.000 0.838 11 V CB 1.301 33.129 31.823 0.007 0.000 1.018 11 V HN 0.837 nan 8.190 nan 0.000 0.432 12 G N 2.741 111.534 108.800 -0.013 0.000 2.372 12 G HA2 0.604 4.564 3.960 0.000 0.000 0.283 12 G HA3 0.604 4.564 3.960 0.000 0.000 0.283 12 G C 0.074 174.975 174.900 0.002 0.000 1.177 12 G CA 0.015 45.102 45.100 -0.020 0.000 0.842 12 G HN 0.728 nan 8.290 nan 0.000 0.503 13 T N -1.511 113.048 114.554 0.008 0.000 2.924 13 T HA 0.785 5.135 4.350 0.000 0.000 0.291 13 T C -0.323 174.401 174.700 0.039 0.000 1.045 13 T CA -0.758 61.362 62.100 0.033 0.000 1.015 13 T CB 2.117 71.000 68.868 0.025 0.000 1.103 13 T HN 1.203 nan 8.240 nan 0.000 0.496 14 S N -0.084 115.664 115.700 0.081 0.000 2.580 14 S HA 0.285 4.755 4.470 0.000 0.000 0.281 14 S C -0.290 174.404 174.600 0.157 0.000 1.129 14 S CA -0.662 57.588 58.200 0.084 0.000 0.862 14 S CB 1.534 64.765 63.200 0.051 0.000 1.090 14 S HN 0.818 nan 8.310 nan 0.000 0.451 15 E N 1.177 121.446 120.200 0.115 0.000 2.474 15 E HA 0.067 4.417 4.350 0.000 0.000 0.194 15 E C 0.598 177.311 176.600 0.187 0.000 1.041 15 E CA 0.095 56.574 56.400 0.131 0.000 0.874 15 E CB 0.270 30.005 29.700 0.060 0.000 0.914 15 E HN 0.509 nan 8.360 nan 0.000 0.498 16 E N 0.261 120.547 120.200 0.143 0.000 2.166 16 E HA 0.140 4.490 4.350 0.000 0.000 0.192 16 E C 1.055 177.666 176.600 0.019 0.000 0.967 16 E CA 0.580 57.033 56.400 0.089 0.000 0.840 16 E CB 0.722 30.436 29.700 0.023 0.000 0.795 16 E HN 0.191 nan 8.360 nan 0.000 0.470 17 G N -0.833 107.881 108.800 -0.143 0.000 2.340 17 G HA2 0.233 4.193 3.960 0.000 0.000 0.299 17 G HA3 0.233 4.193 3.960 0.000 0.000 0.299 17 G C 0.120 174.656 174.900 -0.607 0.000 1.291 17 G CA -0.561 44.162 45.100 -0.628 0.000 0.841 17 G HN 0.018 nan 8.290 nan 0.000 0.500 18 L N -0.270 120.594 121.223 -0.599 0.000 2.005 18 L HA 0.017 4.357 4.340 0.000 0.000 0.207 18 L C 2.864 179.632 176.870 -0.169 0.000 1.072 18 L CA 1.730 56.383 54.840 -0.312 0.000 0.744 18 L CB -0.413 41.519 42.059 -0.212 0.000 0.895 18 L HN 0.665 nan 8.230 nan 0.000 0.433 19 E N 0.379 120.493 120.200 -0.144 0.000 2.070 19 E HA -0.244 4.106 4.350 0.000 0.000 0.197 19 E C 2.218 178.756 176.600 -0.104 0.000 1.004 19 E CA 1.554 57.894 56.400 -0.099 0.000 0.805 19 E CB -0.348 29.309 29.700 -0.071 0.000 0.744 19 E HN 0.468 nan 8.360 nan 0.000 0.451 20 A N 1.055 123.812 122.820 -0.105 0.000 1.865 20 A HA -0.202 4.118 4.320 0.000 0.000 0.217 20 A C 2.416 179.958 177.584 -0.071 0.000 1.191 20 A CA 2.215 54.206 52.037 -0.077 0.000 0.623 20 A CB -1.106 17.857 19.000 -0.061 0.000 0.826 20 A HN 0.317 nan 8.150 nan 0.000 0.444 21 A N -0.445 122.336 122.820 -0.065 0.000 1.940 21 A HA -0.100 4.220 4.320 0.000 0.000 0.219 21 A C 2.132 179.671 177.584 -0.074 0.000 1.176 21 A CA 1.593 53.608 52.037 -0.038 0.000 0.631 21 A CB -0.611 18.393 19.000 0.006 0.000 0.814 21 A HN 0.531 nan 8.150 nan 0.000 0.446 22 I N -0.734 119.768 120.570 -0.113 0.000 2.252 22 I HA -0.254 3.916 4.170 0.000 0.000 0.245 22 I C 2.718 178.704 176.117 -0.219 0.000 1.102 22 I CA 1.135 62.319 61.300 -0.193 0.000 1.385 22 I CB -0.305 37.542 38.000 -0.256 0.000 1.064 22 I HN 0.355 nan 8.210 nan 0.000 0.414 23 Q N 0.527 120.225 119.800 -0.169 0.000 2.124 23 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 23 Q C 2.452 178.388 176.000 -0.107 0.000 0.977 23 Q CA 1.759 57.478 55.803 -0.140 0.000 0.850 23 Q CB -0.368 28.311 28.738 -0.097 0.000 0.901 23 Q HN 0.569 nan 8.270 nan 0.000 0.429 24 A N 1.095 123.864 122.820 -0.085 0.000 1.902 24 A HA -0.103 4.217 4.320 0.000 0.000 0.217 24 A C 2.321 179.864 177.584 -0.068 0.000 1.181 24 A CA 1.860 53.860 52.037 -0.062 0.000 0.623 24 A CB -0.577 18.398 19.000 -0.042 0.000 0.818 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 A N -0.399 122.371 122.820 -0.084 0.000 1.930 25 A HA 0.052 4.372 4.320 0.000 0.000 0.217 25 A C 2.154 179.680 177.584 -0.097 0.000 1.175 25 A CA 1.339 53.326 52.037 -0.082 0.000 0.627 25 A CB -0.510 18.437 19.000 -0.087 0.000 0.815 25 A HN 0.462 nan 8.150 nan 0.000 0.443 26 L N -0.818 120.327 121.223 -0.131 0.000 2.056 26 L HA -0.152 4.188 4.340 0.000 0.000 0.207 26 L C 3.122 179.941 176.870 -0.086 0.000 1.078 26 L CA 0.922 55.689 54.840 -0.122 0.000 0.749 26 L CB -0.680 41.281 42.059 -0.164 0.000 0.901 26 L HN 0.434 nan 8.230 nan 0.000 0.433 27 A N 0.648 123.420 122.820 -0.079 0.000 1.873 27 A HA -0.297 4.023 4.320 0.000 0.000 0.218 27 A C 2.356 179.904 177.584 -0.060 0.000 1.193 27 A CA 2.264 54.264 52.037 -0.061 0.000 0.629 27 A CB -0.582 18.386 19.000 -0.053 0.000 0.826 27 A HN 0.318 nan 8.150 nan 0.000 0.447 28 R N 0.192 120.656 120.500 -0.060 0.000 2.148 28 R HA 0.063 4.403 4.340 0.000 0.000 0.227 28 R C 1.948 178.204 176.300 -0.072 0.000 1.103 28 R CA 1.728 57.793 56.100 -0.058 0.000 0.983 28 R CB -0.894 29.376 30.300 -0.050 0.000 0.874 28 R HN 0.406 nan 8.270 nan 0.000 0.451 29 A N 0.281 123.053 122.820 -0.080 0.000 1.929 29 A HA -0.072 4.248 4.320 0.000 0.000 0.216 29 A C 2.211 179.720 177.584 -0.126 0.000 1.176 29 A CA 1.247 53.222 52.037 -0.104 0.000 0.628 29 A CB -0.515 18.429 19.000 -0.093 0.000 0.816 29 A HN 0.386 nan 8.150 nan 0.000 0.444 30 R N 0.139 120.581 120.500 -0.097 0.000 2.120 30 R HA -0.118 4.222 4.340 0.000 0.000 0.234 30 R C 1.804 178.046 176.300 -0.098 0.000 1.123 30 R CA 1.653 57.698 56.100 -0.092 0.000 0.975 30 R CB -0.185 30.077 30.300 -0.063 0.000 0.866 30 R HN 0.506 nan 8.270 nan 0.000 0.446 31 K N -0.971 119.377 120.400 -0.088 0.000 2.211 31 K HA -0.063 4.257 4.320 0.000 0.000 0.203 31 K C 1.349 177.893 176.600 -0.094 0.000 1.050 31 K CA 1.730 57.969 56.287 -0.080 0.000 0.945 31 K CB 0.270 32.732 32.500 -0.063 0.000 0.732 31 K HN 0.376 nan 8.250 nan 0.000 0.451 32 T N -2.712 111.768 114.554 -0.122 0.000 3.016 32 T HA 0.288 4.638 4.350 0.000 0.000 0.271 32 T C 0.381 174.958 174.700 -0.205 0.000 0.968 32 T CA -0.431 61.588 62.100 -0.135 0.000 0.891 32 T CB 0.232 69.033 68.868 -0.111 0.000 1.149 32 T HN -0.124 nan 8.240 nan 0.000 0.524 33 L N 1.772 122.835 121.223 -0.267 0.000 2.334 33 L HA 0.668 5.008 4.340 0.000 0.000 0.276 33 L C -0.240 176.422 176.870 -0.347 0.000 1.014 33 L CA -1.211 53.367 54.840 -0.437 0.000 0.815 33 L CB 2.082 43.729 42.059 -0.686 0.000 1.268 33 L HN -0.026 nan 8.230 nan 0.000 0.428 34 R N 1.612 121.894 120.500 -0.363 0.000 2.664 34 R HA 0.506 4.846 4.340 0.000 0.000 0.286 34 R C -0.649 175.507 176.300 -0.240 0.000 0.967 34 R CA -0.923 54.945 56.100 -0.387 0.000 0.933 34 R CB 1.027 30.983 30.300 -0.573 0.000 1.146 34 R HN 0.623 nan 8.270 nan 0.000 0.468 35 H N 0.084 119.192 119.070 0.062 0.000 2.931 35 H HA -0.137 4.419 4.556 -0.000 0.000 0.290 35 H C -0.589 174.876 175.328 0.227 0.000 1.264 35 H CA 0.119 56.254 56.048 0.145 0.000 1.140 35 H CB -1.867 28.000 29.762 0.175 0.000 1.343 35 H HN 0.480 nan 8.280 nan 0.000 0.403 36 L N 1.209 122.573 121.223 0.236 0.000 2.534 36 L HA -0.014 4.326 4.340 0.000 0.000 0.271 36 L C 1.325 178.369 176.870 0.289 0.000 1.178 36 L CA 0.553 55.541 54.840 0.247 0.000 0.907 36 L CB 0.431 42.560 42.059 0.117 0.000 1.164 36 L HN 0.129 nan 8.230 nan 0.000 0.482 37 D N 1.965 122.585 120.400 0.367 0.000 2.840 37 D HA 0.091 4.731 4.640 0.000 0.000 0.277 37 D C -0.020 176.560 176.300 0.466 0.000 1.066 37 D CA 0.632 54.888 54.000 0.426 0.000 0.979 37 D CB 0.363 41.507 40.800 0.572 0.000 1.157 37 D HN 0.582 nan 8.370 nan 0.000 0.466 38 W N 0.670 122.043 121.300 0.121 0.000 3.038 38 W HA 0.588 5.248 4.660 -0.000 0.000 0.347 38 W C -1.590 175.042 176.519 0.188 0.000 1.219 38 W CA -1.271 56.127 57.345 0.087 0.000 1.142 38 W CB 0.552 29.972 29.460 -0.068 0.000 1.484 38 W HN -0.138 nan 8.180 nan 0.000 0.586 39 F N -0.286 119.655 119.950 -0.014 0.000 2.629 39 F HA 0.822 5.349 4.527 -0.000 0.000 0.316 39 F C -1.157 174.663 175.800 0.033 0.000 1.081 39 F CA -1.556 56.356 58.000 -0.147 0.000 0.954 39 F CB 2.045 41.011 39.000 -0.057 0.000 1.337 39 F HN 0.491 nan 8.300 nan 0.000 0.474 40 E N 1.386 121.670 120.200 0.140 0.000 2.290 40 E HA 0.482 4.832 4.350 0.000 0.000 0.274 40 E C -1.650 175.058 176.600 0.180 0.000 0.889 40 E CA -1.160 55.303 56.400 0.105 0.000 0.760 40 E CB 3.038 32.803 29.700 0.108 0.000 1.206 40 E HN 0.521 nan 8.360 nan 0.000 0.419 41 V N 3.878 123.898 119.914 0.176 0.000 2.461 41 V HA 0.072 4.192 4.120 0.000 0.000 0.275 41 V C 0.631 176.780 176.094 0.092 0.000 1.047 41 V CA -0.106 62.286 62.300 0.153 0.000 0.955 41 V CB 1.098 33.013 31.823 0.154 0.000 0.988 41 V HN 0.606 nan 8.190 nan 0.000 0.471 42 K N 2.531 122.975 120.400 0.074 0.000 2.214 42 K HA 0.308 4.628 4.320 0.000 0.000 0.201 42 K C 0.452 177.081 176.600 0.047 0.000 1.049 42 K CA 0.849 57.169 56.287 0.054 0.000 0.978 42 K CB 0.322 32.849 32.500 0.045 0.000 0.842 42 K HN 0.781 nan 8.250 nan 0.000 0.474 43 E N -0.508 119.722 120.200 0.049 0.000 2.408 43 E HA 0.477 4.827 4.350 0.000 0.000 0.275 43 E C -0.945 175.686 176.600 0.052 0.000 0.935 43 E CA -0.510 55.917 56.400 0.045 0.000 0.775 43 E CB 2.753 32.475 29.700 0.036 0.000 1.277 43 E HN -0.124 nan 8.360 nan 0.000 0.455 44 I N 2.594 123.197 120.570 0.055 0.000 2.468 44 I HA 0.419 4.589 4.170 0.000 0.000 0.284 44 I C -0.204 175.953 176.117 0.068 0.000 1.038 44 I CA -0.483 60.860 61.300 0.072 0.000 1.083 44 I CB 1.045 39.094 38.000 0.081 0.000 1.223 44 I HN 0.496 nan 8.210 nan 0.000 0.443 45 R N 4.539 125.079 120.500 0.067 0.000 3.080 45 R HA 0.998 5.338 4.340 0.000 0.000 0.248 45 R C -0.536 175.783 176.300 0.032 0.000 1.324 45 R CA -1.184 54.941 56.100 0.042 0.000 1.036 45 R CB 1.877 32.191 30.300 0.025 0.000 1.360 45 R HN 0.583 nan 8.270 nan 0.000 0.479 46 G N -0.337 108.456 108.800 -0.011 0.000 2.338 46 G HA2 0.346 4.306 3.960 0.000 0.000 0.295 46 G HA3 0.346 4.306 3.960 0.000 0.000 0.295 46 G C -1.216 173.640 174.900 -0.074 0.000 1.461 46 G CA -0.381 44.684 45.100 -0.059 0.000 0.817 46 G HN 0.790 nan 8.290 nan 0.000 0.556 47 T N -1.626 112.873 114.554 -0.092 0.000 2.927 47 T HA 0.792 5.142 4.350 0.000 0.000 0.281 47 T C 0.049 174.689 174.700 -0.100 0.000 0.998 47 T CA -0.648 61.407 62.100 -0.075 0.000 1.019 47 T CB 1.576 70.410 68.868 -0.056 0.000 1.061 47 T HN 0.569 nan 8.240 nan 0.000 0.518 48 I N 0.620 121.147 120.570 -0.073 0.000 2.509 48 I HA 0.667 4.837 4.170 0.000 0.000 0.293 48 I C 0.691 176.775 176.117 -0.055 0.000 1.020 48 I CA -0.897 60.359 61.300 -0.073 0.000 1.088 48 I CB 2.124 40.090 38.000 -0.056 0.000 1.267 48 I HN 0.968 nan 8.210 nan 0.000 0.430 49 G N 2.897 111.664 108.800 -0.054 0.000 3.211 49 G HA2 0.363 4.323 3.960 0.000 0.000 0.262 49 G HA3 0.363 4.323 3.960 0.000 0.000 0.262 49 G C 0.130 175.011 174.900 -0.031 0.000 1.352 49 G CA -0.275 44.802 45.100 -0.039 0.000 1.004 49 G HN 0.640 nan 8.290 nan 0.000 0.559 50 E N -0.449 119.737 120.200 -0.023 0.000 2.110 50 E HA -0.090 4.260 4.350 0.000 0.000 0.193 50 E C 2.275 178.865 176.600 -0.017 0.000 0.988 50 E CA 1.192 57.582 56.400 -0.018 0.000 0.804 50 E CB -0.019 29.674 29.700 -0.013 0.000 0.745 50 E HN 0.386 nan 8.360 nan 0.000 0.458 51 A N 0.412 123.221 122.820 -0.019 0.000 2.278 51 A HA 0.407 4.727 4.320 0.000 0.000 0.212 51 A C 1.072 178.643 177.584 -0.022 0.000 1.213 51 A CA 0.768 52.795 52.037 -0.016 0.000 0.840 51 A CB -0.133 18.860 19.000 -0.011 0.000 0.866 51 A HN 0.324 nan 8.150 nan 0.000 0.489 52 G N -1.296 107.483 108.800 -0.034 0.000 2.594 52 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 52 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 52 G C -0.156 174.693 174.900 -0.086 0.000 1.163 52 G CA -0.372 44.700 45.100 -0.047 0.000 1.074 52 G HN 0.742 nan 8.290 nan 0.000 0.589 53 V N 2.597 122.432 119.914 -0.132 0.000 2.493 53 V HA 0.250 4.370 4.120 0.000 0.000 0.292 53 V C 1.721 177.691 176.094 -0.206 0.000 1.016 53 V CA 1.843 63.987 62.300 -0.259 0.000 1.097 53 V CB 1.005 32.509 31.823 -0.533 0.000 0.947 53 V HN 0.894 nan 8.190 nan 0.000 0.479 54 K N 4.091 124.387 120.400 -0.173 0.000 2.056 54 K HA 0.145 4.465 4.320 0.000 0.000 0.205 54 K C 0.633 177.168 176.600 -0.109 0.000 1.035 54 K CA 0.680 56.904 56.287 -0.106 0.000 0.955 54 K CB 0.325 32.782 32.500 -0.072 0.000 0.769 54 K HN 0.759 nan 8.250 nan 0.000 0.447 55 E N -0.180 119.941 120.200 -0.132 0.000 2.234 55 E HA 0.190 4.540 4.350 0.000 0.000 0.266 55 E C -1.639 174.892 176.600 -0.115 0.000 0.877 55 E CA -0.734 55.622 56.400 -0.074 0.000 0.758 55 E CB 1.529 31.214 29.700 -0.025 0.000 1.170 55 E HN 0.107 nan 8.360 nan 0.000 0.415 56 Y N 1.609 121.905 120.300 -0.006 0.000 2.308 56 Y HA 0.194 4.745 4.550 0.000 0.000 0.329 56 Y C 0.200 176.096 175.900 -0.006 0.000 1.111 56 Y CA -0.187 57.911 58.100 -0.004 0.000 1.179 56 Y CB 1.223 39.681 38.460 -0.004 0.000 1.201 56 Y HN 0.290 nan 8.280 nan 0.000 0.483 57 Q N 2.519 122.402 119.800 0.138 0.000 2.325 57 Q HA 0.583 4.923 4.340 0.000 0.000 0.270 57 Q C -1.461 174.584 176.000 0.076 0.000 1.020 57 Q CA -0.827 55.023 55.803 0.079 0.000 0.785 57 Q CB 2.464 31.227 28.738 0.041 0.000 1.259 57 Q HN 0.397 nan 8.270 nan 0.000 0.452 58 V N 3.210 123.156 119.914 0.054 0.000 2.384 58 V HA 0.343 4.463 4.120 0.000 0.000 0.287 58 V C -0.251 175.860 176.094 0.029 0.000 1.020 58 V CA -0.781 61.545 62.300 0.043 0.000 0.850 58 V CB 1.682 33.520 31.823 0.025 0.000 0.987 58 V HN 0.527 nan 8.190 nan 0.000 0.436 59 V N 7.245 127.181 119.914 0.037 0.000 2.465 59 V HA 0.602 4.722 4.120 0.000 0.000 0.279 59 V C -0.068 176.051 176.094 0.043 0.000 1.045 59 V CA -0.224 62.094 62.300 0.031 0.000 0.938 59 V CB 1.209 33.050 31.823 0.031 0.000 0.986 59 V HN 0.793 nan 8.190 nan 0.000 0.467 60 L N 2.057 123.302 121.223 0.037 0.000 2.568 60 L HA 0.804 5.144 4.340 0.000 0.000 0.257 60 L C -0.907 175.986 176.870 0.039 0.000 1.024 60 L CA -0.945 53.932 54.840 0.063 0.000 0.854 60 L CB 2.544 44.661 42.059 0.098 0.000 1.460 60 L HN 0.416 nan 8.230 nan 0.000 0.409 61 E N 0.836 121.059 120.200 0.038 0.000 2.179 61 E HA 0.606 4.956 4.350 0.000 0.000 0.275 61 E C -1.327 175.219 176.600 -0.090 0.000 0.945 61 E CA -0.918 55.467 56.400 -0.025 0.000 0.792 61 E CB 2.918 32.595 29.700 -0.038 0.000 1.125 61 E HN 0.408 nan 8.360 nan 0.000 0.397 62 V N 2.326 122.171 119.914 -0.114 0.000 2.409 62 V HA 0.480 4.600 4.120 0.000 0.000 0.291 62 V C 0.283 176.188 176.094 -0.315 0.000 1.020 62 V CA -0.655 61.555 62.300 -0.150 0.000 0.848 62 V CB 1.702 33.529 31.823 0.007 0.000 0.990 62 V HN 0.771 nan 8.190 nan 0.000 0.430 63 G N 4.583 112.865 108.800 -0.863 0.000 2.356 63 G HA2 0.738 4.698 3.960 0.000 0.000 0.322 63 G HA3 0.738 4.698 3.960 0.000 0.000 0.322 63 G C -1.055 173.662 174.900 -0.306 0.000 1.125 63 G CA -0.340 44.014 45.100 -1.243 0.000 0.885 63 G HN 0.685 nan 8.290 nan 0.000 0.467 64 F N 0.041 119.992 119.950 0.002 0.000 2.601 64 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 64 F C -0.254 175.772 175.800 0.377 0.000 1.089 64 F CA -1.740 56.400 58.000 0.233 0.000 0.940 64 F CB 1.638 40.708 39.000 0.116 0.000 1.273 64 F HN 0.525 nan 8.300 nan 0.000 0.450 65 R N 2.835 123.650 120.500 0.525 0.000 2.438 65 R HA 0.516 4.856 4.340 0.000 0.000 0.287 65 R C -1.124 175.272 176.300 0.160 0.000 1.077 65 R CA -0.419 55.728 56.100 0.079 0.000 1.034 65 R CB 0.616 30.855 30.300 -0.103 0.000 0.993 65 R HN 0.906 nan 8.270 nan 0.000 0.459 66 L N 3.619 124.821 121.223 -0.035 0.000 2.357 66 L HA 0.288 4.628 4.340 0.000 0.000 0.273 66 L C 0.294 177.173 176.870 0.014 0.000 1.080 66 L CA -0.425 54.461 54.840 0.077 0.000 0.803 66 L CB 1.592 43.660 42.059 0.015 0.000 1.174 66 L HN 0.672 nan 8.230 nan 0.000 0.443 67 E N 1.342 121.595 120.200 0.088 0.000 2.318 67 E HA 0.288 4.638 4.350 0.000 0.000 0.265 67 E C -0.846 175.764 176.600 0.016 0.000 1.069 67 E CA -0.557 55.870 56.400 0.045 0.000 0.893 67 E CB 1.555 31.323 29.700 0.114 0.000 1.076 67 E HN 0.483 nan 8.360 nan 0.000 0.414 68 E N 0.000 120.198 120.200 -0.003 0.000 2.725 68 E HA 0.000 4.350 4.350 0.000 0.000 0.291 68 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 68 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440