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_E 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 3.957 3.960 -0.004 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 K N -0.542 119.843 120.400 -0.025 0.000 2.230 3 K HA 0.573 4.890 4.320 -0.004 0.000 0.253 3 K C -0.835 175.721 176.600 -0.074 0.000 1.008 3 K CA -0.133 56.097 56.287 -0.096 0.000 0.910 3 K CB 1.424 33.835 32.500 -0.148 0.000 0.994 3 K HN 0.246 nan 8.250 nan 0.000 0.495 4 V N 1.497 121.301 119.914 -0.183 0.000 2.851 4 V HA 0.300 4.418 4.120 -0.004 0.000 0.307 4 V C -1.438 174.544 176.094 -0.187 0.000 1.129 4 V CA -0.942 61.322 62.300 -0.061 0.000 0.932 4 V CB 1.205 33.017 31.823 -0.020 0.000 1.024 4 V HN 0.623 nan 8.190 nan 0.000 0.426 5 Y N 2.131 122.447 120.300 0.026 0.000 2.621 5 Y HA 0.747 5.295 4.550 -0.004 0.000 0.334 5 Y C 0.124 175.946 175.900 -0.130 0.000 1.074 5 Y CA -0.840 57.262 58.100 0.003 0.000 1.149 5 Y CB 1.979 40.544 38.460 0.175 0.000 1.302 5 Y HN 0.527 nan 8.280 nan 0.000 0.501 6 K N 1.095 121.335 120.400 -0.267 0.000 2.477 6 K HA 0.559 4.876 4.320 -0.004 0.000 0.255 6 K C -1.864 174.290 176.600 -0.742 0.000 0.952 6 K CA -0.875 55.130 56.287 -0.470 0.000 0.826 6 K CB 1.639 33.818 32.500 -0.535 0.000 1.331 6 K HN 0.639 nan 8.250 nan 0.000 0.437 7 K N 2.089 122.257 120.400 -0.387 0.000 2.378 7 K HA 0.428 4.745 4.320 -0.004 0.000 0.252 7 K C -1.077 175.458 176.600 -0.108 0.000 0.931 7 K CA -1.036 55.074 56.287 -0.295 0.000 0.794 7 K CB 2.177 34.588 32.500 -0.149 0.000 1.181 7 K HN 0.438 nan 8.250 nan 0.000 0.425 8 V N -1.210 118.705 119.914 0.001 0.000 2.769 8 V HA 0.505 4.623 4.120 -0.004 0.000 0.312 8 V C -0.680 175.437 176.094 0.038 0.000 1.061 8 V CA -0.890 61.459 62.300 0.082 0.000 0.931 8 V CB 1.800 33.745 31.823 0.204 0.000 1.010 8 V HN 0.864 nan 8.190 nan 0.000 0.433 9 E N 2.939 123.158 120.200 0.032 0.000 2.134 9 E HA 0.687 5.034 4.350 -0.004 0.000 0.278 9 E C -1.294 175.318 176.600 0.020 0.000 0.959 9 E CA -0.578 55.835 56.400 0.022 0.000 0.783 9 E CB 1.351 31.063 29.700 0.021 0.000 1.095 9 E HN 0.793 nan 8.360 nan 0.000 0.399 10 L N 2.796 124.027 121.223 0.014 0.000 2.256 10 L HA 0.654 4.992 4.340 -0.004 0.000 0.261 10 L C -0.890 175.982 176.870 0.003 0.000 1.022 10 L CA -1.393 53.450 54.840 0.005 0.000 0.828 10 L CB 2.172 44.227 42.059 -0.006 0.000 1.374 10 L HN 0.306 nan 8.230 nan 0.000 0.436 11 V N 0.452 120.365 119.914 -0.002 0.000 2.445 11 V HA 0.424 4.542 4.120 -0.004 0.000 0.283 11 V C 0.267 176.357 176.094 -0.006 0.000 1.014 11 V CA -0.597 61.703 62.300 0.001 0.000 0.852 11 V CB 1.226 33.053 31.823 0.007 0.000 1.021 11 V HN 0.843 nan 8.190 nan 0.000 0.435 12 G N 2.732 111.522 108.800 -0.016 0.000 2.390 12 G HA2 0.582 4.540 3.960 -0.004 0.000 0.270 12 G HA3 0.582 4.540 3.960 -0.004 0.000 0.270 12 G C 0.112 175.012 174.900 0.000 0.000 1.211 12 G CA 0.149 45.236 45.100 -0.022 0.000 0.842 12 G HN 0.748 nan 8.290 nan 0.000 0.519 13 T N -1.648 112.909 114.554 0.006 0.000 2.924 13 T HA 0.779 5.127 4.350 -0.004 0.000 0.291 13 T C -0.354 174.367 174.700 0.035 0.000 1.045 13 T CA -0.737 61.380 62.100 0.030 0.000 1.015 13 T CB 2.156 71.037 68.868 0.022 0.000 1.103 13 T HN 1.086 nan 8.240 nan 0.000 0.496 14 S N -0.216 115.529 115.700 0.075 0.000 2.565 14 S HA 0.326 4.794 4.470 -0.004 0.000 0.274 14 S C -0.419 174.269 174.600 0.147 0.000 1.144 14 S CA -0.662 57.586 58.200 0.079 0.000 0.849 14 S CB 1.594 64.825 63.200 0.052 0.000 1.103 14 S HN 0.829 nan 8.310 nan 0.000 0.455 15 E N 1.112 121.380 120.200 0.114 0.000 2.476 15 E HA 0.114 4.462 4.350 -0.004 0.000 0.199 15 E C 0.818 177.532 176.600 0.190 0.000 1.021 15 E CA 0.052 56.531 56.400 0.132 0.000 0.907 15 E CB 0.423 30.157 29.700 0.057 0.000 0.974 15 E HN 0.646 nan 8.360 nan 0.000 0.489 16 E N 0.883 121.166 120.200 0.139 0.000 2.014 16 E HA 0.079 4.427 4.350 -0.004 0.000 0.190 16 E C 1.034 177.651 176.600 0.028 0.000 0.980 16 E CA 0.767 57.215 56.400 0.079 0.000 0.807 16 E CB 0.270 29.979 29.700 0.016 0.000 0.770 16 E HN 0.139 nan 8.360 nan 0.000 0.451 17 G N -1.277 107.445 108.800 -0.129 0.000 2.342 17 G HA2 0.202 4.159 3.960 -0.004 0.000 0.297 17 G HA3 0.202 4.159 3.960 -0.004 0.000 0.297 17 G C -0.013 174.563 174.900 -0.541 0.000 1.313 17 G CA -0.803 43.939 45.100 -0.598 0.000 0.830 17 G HN 0.031 nan 8.290 nan 0.000 0.506 18 L N -0.251 120.613 121.223 -0.598 0.000 1.994 18 L HA -0.046 4.291 4.340 -0.004 0.000 0.208 18 L C 2.839 179.609 176.870 -0.166 0.000 1.071 18 L CA 1.839 56.499 54.840 -0.300 0.000 0.745 18 L CB -0.372 41.559 42.059 -0.214 0.000 0.892 18 L HN 0.649 nan 8.230 nan 0.000 0.431 19 E N 0.259 120.370 120.200 -0.147 0.000 2.085 19 E HA -0.221 4.127 4.350 -0.004 0.000 0.194 19 E C 2.254 178.788 176.600 -0.109 0.000 0.994 19 E CA 1.446 57.783 56.400 -0.105 0.000 0.801 19 E CB -0.337 29.318 29.700 -0.076 0.000 0.743 19 E HN 0.468 nan 8.360 nan 0.000 0.453 20 A N 1.068 123.825 122.820 -0.104 0.000 1.883 20 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 20 A C 2.409 179.951 177.584 -0.069 0.000 1.186 20 A CA 2.084 54.075 52.037 -0.075 0.000 0.624 20 A CB -1.047 17.919 19.000 -0.057 0.000 0.822 20 A HN 0.310 nan 8.150 nan 0.000 0.444 21 A N -0.273 122.510 122.820 -0.062 0.000 1.940 21 A HA -0.107 4.210 4.320 -0.004 0.000 0.219 21 A C 2.124 179.661 177.584 -0.079 0.000 1.176 21 A CA 1.612 53.627 52.037 -0.038 0.000 0.631 21 A CB -0.613 18.390 19.000 0.006 0.000 0.814 21 A HN 0.539 nan 8.150 nan 0.000 0.446 22 I N -0.760 119.734 120.570 -0.125 0.000 2.202 22 I HA -0.242 3.926 4.170 -0.004 0.000 0.242 22 I C 2.689 178.671 176.117 -0.226 0.000 1.091 22 I CA 1.090 62.260 61.300 -0.216 0.000 1.368 22 I CB -0.442 37.371 38.000 -0.310 0.000 1.058 22 I HN 0.363 nan 8.210 nan 0.000 0.410 23 Q N 0.830 120.527 119.800 -0.171 0.000 2.084 23 Q HA -0.186 4.152 4.340 -0.004 0.000 0.202 23 Q C 2.479 178.419 176.000 -0.101 0.000 0.978 23 Q CA 1.796 57.518 55.803 -0.135 0.000 0.844 23 Q CB -0.440 28.242 28.738 -0.092 0.000 0.898 23 Q HN 0.565 nan 8.270 nan 0.000 0.426 24 A N 1.403 124.174 122.820 -0.081 0.000 1.908 24 A HA -0.167 4.150 4.320 -0.004 0.000 0.218 24 A C 2.378 179.923 177.584 -0.065 0.000 1.181 24 A CA 2.122 54.124 52.037 -0.059 0.000 0.627 24 A CB -0.736 18.239 19.000 -0.041 0.000 0.818 24 A HN 0.395 nan 8.150 nan 0.000 0.445 25 A N -0.433 122.338 122.820 -0.081 0.000 1.877 25 A HA -0.025 4.292 4.320 -0.004 0.000 0.216 25 A C 2.206 179.739 177.584 -0.084 0.000 1.186 25 A CA 1.482 53.473 52.037 -0.077 0.000 0.620 25 A CB -0.614 18.333 19.000 -0.088 0.000 0.822 25 A HN 0.472 nan 8.150 nan 0.000 0.443 26 L N -0.788 120.366 121.223 -0.115 0.000 2.017 26 L HA -0.221 4.116 4.340 -0.004 0.000 0.208 26 L C 3.161 179.989 176.870 -0.070 0.000 1.073 26 L CA 1.069 55.849 54.840 -0.100 0.000 0.745 26 L CB -0.689 41.292 42.059 -0.130 0.000 0.894 26 L HN 0.469 nan 8.230 nan 0.000 0.432 27 A N 0.536 123.316 122.820 -0.067 0.000 1.859 27 A HA -0.320 3.997 4.320 -0.004 0.000 0.217 27 A C 2.314 179.867 177.584 -0.052 0.000 1.198 27 A CA 2.371 54.376 52.037 -0.052 0.000 0.629 27 A CB -0.657 18.315 19.000 -0.047 0.000 0.830 27 A HN 0.344 nan 8.150 nan 0.000 0.446 28 R N 0.192 120.661 120.500 -0.052 0.000 2.193 28 R HA 0.016 4.354 4.340 -0.004 0.000 0.229 28 R C 1.904 178.167 176.300 -0.061 0.000 1.110 28 R CA 1.772 57.842 56.100 -0.050 0.000 0.988 28 R CB -0.820 29.454 30.300 -0.043 0.000 0.871 28 R HN 0.428 nan 8.270 nan 0.000 0.458 29 A N 0.038 122.818 122.820 -0.067 0.000 1.970 29 A HA -0.028 4.289 4.320 -0.004 0.000 0.216 29 A C 2.185 179.705 177.584 -0.107 0.000 1.170 29 A CA 1.072 53.058 52.037 -0.084 0.000 0.645 29 A CB -0.457 18.502 19.000 -0.069 0.000 0.816 29 A HN 0.365 nan 8.150 nan 0.000 0.447 30 R N 0.043 120.493 120.500 -0.084 0.000 2.152 30 R HA -0.101 4.236 4.340 -0.004 0.000 0.232 30 R C 1.832 178.076 176.300 -0.093 0.000 1.117 30 R CA 1.502 57.551 56.100 -0.084 0.000 0.981 30 R CB -0.154 30.112 30.300 -0.057 0.000 0.870 30 R HN 0.483 nan 8.270 nan 0.000 0.451 31 K N -1.044 119.306 120.400 -0.082 0.000 2.211 31 K HA -0.069 4.248 4.320 -0.004 0.000 0.203 31 K C 1.409 177.955 176.600 -0.091 0.000 1.050 31 K CA 1.761 58.002 56.287 -0.076 0.000 0.945 31 K CB 0.270 32.734 32.500 -0.060 0.000 0.732 31 K HN 0.348 nan 8.250 nan 0.000 0.451 32 T N -2.605 111.880 114.554 -0.115 0.000 3.004 32 T HA 0.294 4.642 4.350 -0.004 0.000 0.266 32 T C 0.417 174.999 174.700 -0.198 0.000 0.986 32 T CA -0.406 61.617 62.100 -0.129 0.000 0.902 32 T CB 0.221 69.027 68.868 -0.104 0.000 1.118 32 T HN -0.129 nan 8.240 nan 0.000 0.522 33 L N 1.532 122.601 121.223 -0.257 0.000 2.346 33 L HA 0.665 5.002 4.340 -0.004 0.000 0.274 33 L C -0.181 176.485 176.870 -0.341 0.000 1.007 33 L CA -1.238 53.346 54.840 -0.427 0.000 0.818 33 L CB 2.218 43.874 42.059 -0.671 0.000 1.284 33 L HN -0.065 nan 8.230 nan 0.000 0.424 34 R N 1.380 121.669 120.500 -0.352 0.000 2.664 34 R HA 0.477 4.815 4.340 -0.004 0.000 0.286 34 R C -0.704 175.497 176.300 -0.166 0.000 0.967 34 R CA -0.989 54.916 56.100 -0.324 0.000 0.933 34 R CB 1.139 31.189 30.300 -0.415 0.000 1.146 34 R HN 0.645 nan 8.270 nan 0.000 0.468 35 H N 0.333 119.421 119.070 0.031 0.000 2.880 35 H HA -0.136 4.418 4.556 -0.003 0.000 0.304 35 H C -0.430 175.017 175.328 0.198 0.000 1.259 35 H CA 0.171 56.287 56.048 0.114 0.000 1.153 35 H CB -1.700 28.139 29.762 0.129 0.000 1.395 35 H HN 0.484 nan 8.280 nan 0.000 0.420 36 L N 0.770 122.124 121.223 0.218 0.000 2.540 36 L HA -0.016 4.322 4.340 -0.004 0.000 0.276 36 L C 1.630 178.666 176.870 0.278 0.000 1.212 36 L CA 0.777 55.754 54.840 0.229 0.000 0.893 36 L CB 0.481 42.610 42.059 0.116 0.000 1.138 36 L HN 0.292 nan 8.230 nan 0.000 0.491 37 D N 2.194 122.795 120.400 0.334 0.000 3.105 37 D HA 0.069 4.707 4.640 -0.004 0.000 0.291 37 D C -0.196 176.366 176.300 0.438 0.000 1.218 37 D CA 0.382 54.639 54.000 0.429 0.000 1.029 37 D CB 0.673 41.882 40.800 0.683 0.000 1.207 37 D HN 0.531 nan 8.370 nan 0.000 0.437 38 W N 0.696 122.069 121.300 0.122 0.000 3.047 38 W HA 0.559 5.216 4.660 -0.004 0.000 0.341 38 W C -1.653 174.948 176.519 0.137 0.000 1.225 38 W CA -1.115 56.263 57.345 0.054 0.000 1.150 38 W CB 0.373 29.777 29.460 -0.093 0.000 1.470 38 W HN -0.103 nan 8.180 nan 0.000 0.578 39 F N -0.254 119.665 119.950 -0.051 0.000 2.613 39 F HA 0.820 5.344 4.527 -0.005 0.000 0.314 39 F C -1.180 174.655 175.800 0.058 0.000 1.075 39 F CA -1.683 56.221 58.000 -0.160 0.000 0.945 39 F CB 2.054 41.014 39.000 -0.066 0.000 1.310 39 F HN 0.482 nan 8.300 nan 0.000 0.467 40 E N 1.450 121.754 120.200 0.174 0.000 2.263 40 E HA 0.492 4.839 4.350 -0.004 0.000 0.268 40 E C -1.563 175.166 176.600 0.214 0.000 0.884 40 E CA -1.146 55.342 56.400 0.146 0.000 0.766 40 E CB 2.923 32.710 29.700 0.144 0.000 1.196 40 E HN 0.552 nan 8.360 nan 0.000 0.416 41 V N 4.013 124.052 119.914 0.209 0.000 2.488 41 V HA 0.045 4.163 4.120 -0.004 0.000 0.277 41 V C 0.736 176.891 176.094 0.102 0.000 1.046 41 V CA 0.095 62.496 62.300 0.169 0.000 0.986 41 V CB 1.065 32.987 31.823 0.164 0.000 0.989 41 V HN 0.625 nan 8.190 nan 0.000 0.475 42 K N 2.560 123.010 120.400 0.083 0.000 2.190 42 K HA 0.283 4.601 4.320 -0.004 0.000 0.202 42 K C 0.428 177.058 176.600 0.051 0.000 1.045 42 K CA 0.933 57.256 56.287 0.060 0.000 0.976 42 K CB 0.360 32.891 32.500 0.051 0.000 0.849 42 K HN 0.829 nan 8.250 nan 0.000 0.468 43 E N -0.688 119.543 120.200 0.052 0.000 2.413 43 E HA 0.456 4.803 4.350 -0.004 0.000 0.277 43 E C -1.000 175.631 176.600 0.053 0.000 0.958 43 E CA -0.601 55.827 56.400 0.046 0.000 0.779 43 E CB 2.636 32.358 29.700 0.037 0.000 1.278 43 E HN -0.136 nan 8.360 nan 0.000 0.456 44 I N 1.951 122.554 120.570 0.055 0.000 2.512 44 I HA 0.435 4.602 4.170 -0.004 0.000 0.287 44 I C -0.393 175.764 176.117 0.067 0.000 1.069 44 I CA -0.483 60.859 61.300 0.070 0.000 1.056 44 I CB 1.372 39.418 38.000 0.077 0.000 1.229 44 I HN 0.532 nan 8.210 nan 0.000 0.429 45 R N 4.366 124.906 120.500 0.068 0.000 2.929 45 R HA 0.994 5.331 4.340 -0.004 0.000 0.259 45 R C -0.632 175.687 176.300 0.032 0.000 1.141 45 R CA -1.242 54.884 56.100 0.043 0.000 0.991 45 R CB 1.753 32.068 30.300 0.025 0.000 1.287 45 R HN 0.628 nan 8.270 nan 0.000 0.450 46 G N -0.407 108.385 108.800 -0.014 0.000 2.356 46 G HA2 0.388 4.346 3.960 -0.004 0.000 0.294 46 G HA3 0.388 4.346 3.960 -0.004 0.000 0.294 46 G C -1.350 173.505 174.900 -0.076 0.000 1.423 46 G CA -0.334 44.727 45.100 -0.065 0.000 0.806 46 G HN 0.796 nan 8.290 nan 0.000 0.527 47 T N -1.638 112.857 114.554 -0.099 0.000 2.929 47 T HA 0.769 5.117 4.350 -0.004 0.000 0.284 47 T C -0.108 174.530 174.700 -0.102 0.000 1.014 47 T CA -0.674 61.379 62.100 -0.079 0.000 1.051 47 T CB 1.594 70.426 68.868 -0.060 0.000 1.028 47 T HN 0.544 nan 8.240 nan 0.000 0.485 48 I N 1.637 122.163 120.570 -0.073 0.000 2.378 48 I HA 0.601 4.769 4.170 -0.004 0.000 0.291 48 I C 0.867 176.951 176.117 -0.055 0.000 0.992 48 I CA -0.779 60.477 61.300 -0.072 0.000 1.154 48 I CB 1.633 39.600 38.000 -0.054 0.000 1.315 48 I HN 0.955 nan 8.210 nan 0.000 0.448 49 G N 3.249 112.015 108.800 -0.057 0.000 2.887 49 G HA2 0.268 4.225 3.960 -0.004 0.000 0.277 49 G HA3 0.268 4.225 3.960 -0.004 0.000 0.277 49 G C 0.338 175.219 174.900 -0.032 0.000 1.346 49 G CA -0.283 44.792 45.100 -0.041 0.000 1.058 49 G HN 0.669 nan 8.290 nan 0.000 0.535 50 E N -0.900 119.286 120.200 -0.024 0.000 2.118 50 E HA -0.130 4.217 4.350 -0.004 0.000 0.195 50 E C 2.299 178.889 176.600 -0.017 0.000 0.992 50 E CA 1.200 57.589 56.400 -0.018 0.000 0.804 50 E CB -0.054 29.638 29.700 -0.013 0.000 0.741 50 E HN 0.415 nan 8.360 nan 0.000 0.458 51 A N -0.134 122.675 122.820 -0.019 0.000 2.307 51 A HA 0.392 4.709 4.320 -0.004 0.000 0.218 51 A C 0.941 178.513 177.584 -0.021 0.000 1.228 51 A CA 0.917 52.945 52.037 -0.015 0.000 0.857 51 A CB 0.051 19.045 19.000 -0.010 0.000 0.897 51 A HN 0.413 nan 8.150 nan 0.000 0.495 52 G N -1.232 107.548 108.800 -0.033 0.000 2.715 52 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.221 52 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.221 52 G C -0.165 174.685 174.900 -0.084 0.000 1.204 52 G CA -0.344 44.729 45.100 -0.045 0.000 1.063 52 G HN 0.717 nan 8.290 nan 0.000 0.586 53 V N 2.942 122.778 119.914 -0.129 0.000 2.493 53 V HA 0.253 4.370 4.120 -0.004 0.000 0.292 53 V C 1.747 177.715 176.094 -0.210 0.000 1.016 53 V CA 1.625 63.770 62.300 -0.258 0.000 1.097 53 V CB 1.178 32.679 31.823 -0.536 0.000 0.947 53 V HN 0.833 nan 8.190 nan 0.000 0.479 54 K N 3.951 124.244 120.400 -0.178 0.000 2.063 54 K HA 0.091 4.408 4.320 -0.004 0.000 0.204 54 K C 0.740 177.270 176.600 -0.117 0.000 1.039 54 K CA 0.735 56.956 56.287 -0.110 0.000 0.957 54 K CB 0.370 32.825 32.500 -0.075 0.000 0.764 54 K HN 0.799 nan 8.250 nan 0.000 0.447 55 E N -0.392 119.715 120.200 -0.154 0.000 2.275 55 E HA 0.150 4.497 4.350 -0.004 0.000 0.270 55 E C -1.758 174.754 176.600 -0.146 0.000 0.882 55 E CA -0.712 55.631 56.400 -0.095 0.000 0.758 55 E CB 1.032 30.710 29.700 -0.036 0.000 1.195 55 E HN 0.031 nan 8.360 nan 0.000 0.419 56 Y N 2.135 122.430 120.300 -0.007 0.000 2.313 56 Y HA 0.250 4.797 4.550 -0.004 0.000 0.332 56 Y C 0.071 175.966 175.900 -0.009 0.000 1.071 56 Y CA -0.125 57.972 58.100 -0.006 0.000 1.169 56 Y CB 1.552 40.008 38.460 -0.007 0.000 1.192 56 Y HN 0.377 nan 8.280 nan 0.000 0.487 57 Q N 2.549 122.428 119.800 0.132 0.000 2.327 57 Q HA 0.569 4.906 4.340 -0.004 0.000 0.270 57 Q C -1.468 174.576 176.000 0.072 0.000 1.022 57 Q CA -0.835 55.013 55.803 0.075 0.000 0.773 57 Q CB 2.493 31.253 28.738 0.037 0.000 1.251 57 Q HN 0.394 nan 8.270 nan 0.000 0.457 58 V N 3.253 123.197 119.914 0.051 0.000 2.334 58 V HA 0.272 4.389 4.120 -0.004 0.000 0.281 58 V C -0.149 175.961 176.094 0.026 0.000 1.016 58 V CA -0.774 61.550 62.300 0.039 0.000 0.832 58 V CB 1.575 33.408 31.823 0.017 0.000 0.999 58 V HN 0.549 nan 8.190 nan 0.000 0.439 59 V N 7.500 127.435 119.914 0.035 0.000 2.488 59 V HA 0.477 4.595 4.120 -0.004 0.000 0.277 59 V C 0.012 176.133 176.094 0.044 0.000 1.046 59 V CA -0.094 62.225 62.300 0.032 0.000 0.986 59 V CB 0.913 32.755 31.823 0.032 0.000 0.989 59 V HN 0.770 nan 8.190 nan 0.000 0.475 60 L N 2.113 123.360 121.223 0.040 0.000 2.415 60 L HA 0.809 5.146 4.340 -0.004 0.000 0.256 60 L C -0.760 176.139 176.870 0.048 0.000 1.010 60 L CA -0.919 53.962 54.840 0.069 0.000 0.826 60 L CB 2.551 44.662 42.059 0.087 0.000 1.405 60 L HN 0.393 nan 8.230 nan 0.000 0.410 61 E N 1.142 121.374 120.200 0.054 0.000 2.179 61 E HA 0.580 4.927 4.350 -0.004 0.000 0.275 61 E C -1.277 175.280 176.600 -0.072 0.000 0.945 61 E CA -0.907 55.488 56.400 -0.007 0.000 0.792 61 E CB 2.955 32.648 29.700 -0.012 0.000 1.125 61 E HN 0.423 nan 8.360 nan 0.000 0.397 62 V N 2.192 122.042 119.914 -0.105 0.000 2.417 62 V HA 0.506 4.624 4.120 -0.004 0.000 0.291 62 V C 0.384 176.262 176.094 -0.360 0.000 1.024 62 V CA -0.688 61.515 62.300 -0.162 0.000 0.861 62 V CB 1.669 33.501 31.823 0.014 0.000 0.985 62 V HN 0.767 nan 8.190 nan 0.000 0.436 63 G N 3.987 112.231 108.800 -0.926 0.000 2.388 63 G HA2 0.803 4.760 3.960 -0.004 0.000 0.330 63 G HA3 0.803 4.760 3.960 -0.004 0.000 0.330 63 G C -1.167 173.467 174.900 -0.444 0.000 1.142 63 G CA -0.427 43.918 45.100 -1.259 0.000 0.908 63 G HN 0.706 nan 8.290 nan 0.000 0.473 64 F N -0.589 119.338 119.950 -0.037 0.000 2.631 64 F HA 0.702 5.228 4.527 -0.001 0.000 0.308 64 F C -0.352 175.627 175.800 0.298 0.000 1.097 64 F CA -1.714 56.397 58.000 0.184 0.000 0.952 64 F CB 1.601 40.650 39.000 0.082 0.000 1.307 64 F HN 0.561 nan 8.300 nan 0.000 0.450 65 R N 2.356 123.117 120.500 0.435 0.000 2.438 65 R HA 0.569 4.907 4.340 -0.004 0.000 0.287 65 R C -1.184 175.203 176.300 0.144 0.000 1.077 65 R CA -0.392 55.703 56.100 -0.008 0.000 1.034 65 R CB 0.609 30.784 30.300 -0.209 0.000 0.993 65 R HN 0.881 nan 8.270 nan 0.000 0.459 66 L N 3.368 124.585 121.223 -0.012 0.000 2.343 66 L HA 0.275 4.612 4.340 -0.004 0.000 0.275 66 L C -0.096 176.786 176.870 0.021 0.000 1.056 66 L CA -0.884 54.007 54.840 0.084 0.000 0.804 66 L CB 1.720 43.808 42.059 0.049 0.000 1.203 66 L HN 0.719 nan 8.230 nan 0.000 0.440 67 E N 1.297 121.540 120.200 0.072 0.000 2.289 67 E HA 0.210 4.557 4.350 -0.004 0.000 0.278 67 E C -0.539 176.070 176.600 0.016 0.000 1.032 67 E CA -0.515 55.909 56.400 0.041 0.000 0.854 67 E CB 0.518 30.262 29.700 0.074 0.000 1.046 67 E HN 0.356 nan 8.360 nan 0.000 0.409 68 E N 0.000 120.196 120.200 -0.006 0.000 2.725 68 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 68 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 68 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440