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 2cz8_1_H DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 K N -0.579 119.805 120.400 -0.026 0.000 2.380 3 K HA 0.456 4.775 4.320 -0.002 0.000 0.267 3 K C -0.614 175.925 176.600 -0.103 0.000 0.990 3 K CA 0.078 56.300 56.287 -0.108 0.000 0.946 3 K CB 1.239 33.645 32.500 -0.156 0.000 0.937 3 K HN 0.228 nan 8.250 nan 0.000 0.491 4 V N 2.805 122.584 119.914 -0.225 0.000 2.709 4 V HA 0.331 4.450 4.120 -0.002 0.000 0.308 4 V C -1.205 174.704 176.094 -0.309 0.000 1.062 4 V CA -0.925 61.299 62.300 -0.127 0.000 0.901 4 V CB 1.080 32.864 31.823 -0.065 0.000 1.003 4 V HN 0.565 nan 8.190 nan 0.000 0.425 5 Y N 2.133 122.427 120.300 -0.010 0.000 2.587 5 Y HA 0.712 5.261 4.550 -0.002 0.000 0.337 5 Y C 0.133 175.914 175.900 -0.199 0.000 1.065 5 Y CA -0.945 57.123 58.100 -0.054 0.000 1.126 5 Y CB 1.767 40.324 38.460 0.162 0.000 1.279 5 Y HN 0.514 nan 8.280 nan 0.000 0.489 6 K N 1.254 121.418 120.400 -0.393 0.000 2.375 6 K HA 0.579 4.898 4.320 -0.002 0.000 0.249 6 K C -1.706 174.518 176.600 -0.628 0.000 0.942 6 K CA -0.884 55.075 56.287 -0.546 0.000 0.806 6 K CB 1.426 33.477 32.500 -0.749 0.000 1.227 6 K HN 0.659 nan 8.250 nan 0.000 0.430 7 K N 2.172 122.421 120.400 -0.253 0.000 2.376 7 K HA 0.380 4.699 4.320 -0.002 0.000 0.257 7 K C -1.478 175.139 176.600 0.028 0.000 0.939 7 K CA -0.867 55.345 56.287 -0.124 0.000 0.809 7 K CB 2.364 34.833 32.500 -0.052 0.000 1.121 7 K HN 0.288 nan 8.250 nan 0.000 0.425 8 V N 2.139 122.132 119.914 0.130 0.000 2.667 8 V HA 0.333 4.452 4.120 -0.002 0.000 0.308 8 V C -1.044 175.086 176.094 0.059 0.000 1.048 8 V CA -0.571 61.805 62.300 0.128 0.000 0.928 8 V CB 1.808 33.741 31.823 0.183 0.000 1.004 8 V HN 0.845 nan 8.190 nan 0.000 0.444 9 E N 5.182 125.407 120.200 0.043 0.000 2.133 9 E HA 0.606 4.955 4.350 -0.002 0.000 0.274 9 E C -1.523 175.086 176.600 0.016 0.000 0.930 9 E CA -0.478 55.939 56.400 0.028 0.000 0.770 9 E CB 1.232 30.950 29.700 0.029 0.000 1.104 9 E HN 0.684 nan 8.360 nan 0.000 0.403 10 L N 3.292 124.518 121.223 0.006 0.000 2.333 10 L HA 0.593 4.931 4.340 -0.002 0.000 0.263 10 L C -0.974 175.892 176.870 -0.007 0.000 1.014 10 L CA -1.356 53.479 54.840 -0.008 0.000 0.820 10 L CB 2.268 44.310 42.059 -0.027 0.000 1.352 10 L HN 0.324 nan 8.230 nan 0.000 0.421 11 V N 0.906 120.814 119.914 -0.010 0.000 2.349 11 V HA 0.505 4.624 4.120 -0.002 0.000 0.284 11 V C 0.442 176.527 176.094 -0.015 0.000 1.014 11 V CA -0.547 61.750 62.300 -0.006 0.000 0.826 11 V CB 1.263 33.087 31.823 0.003 0.000 1.009 11 V HN 0.860 nan 8.190 nan 0.000 0.431 12 G N 2.936 111.721 108.800 -0.024 0.000 2.420 12 G HA2 0.634 4.593 3.960 -0.002 0.000 0.284 12 G HA3 0.634 4.593 3.960 -0.002 0.000 0.284 12 G C -0.020 174.877 174.900 -0.006 0.000 1.177 12 G CA -0.006 45.075 45.100 -0.032 0.000 0.841 12 G HN 0.771 nan 8.290 nan 0.000 0.527 13 T N -2.022 112.532 114.554 0.001 0.000 2.906 13 T HA 0.767 5.116 4.350 -0.002 0.000 0.295 13 T C -0.527 174.194 174.700 0.035 0.000 1.075 13 T CA -0.774 61.343 62.100 0.029 0.000 1.005 13 T CB 2.139 71.021 68.868 0.023 0.000 1.136 13 T HN 1.142 nan 8.240 nan 0.000 0.498 14 S N -0.110 115.638 115.700 0.079 0.000 2.558 14 S HA 0.311 4.780 4.470 -0.002 0.000 0.277 14 S C -0.094 174.604 174.600 0.164 0.000 1.143 14 S CA -0.626 57.624 58.200 0.083 0.000 0.865 14 S CB 1.683 64.911 63.200 0.048 0.000 1.102 14 S HN 0.830 nan 8.310 nan 0.000 0.454 15 E N 1.317 121.588 120.200 0.119 0.000 2.442 15 E HA 0.013 4.362 4.350 -0.002 0.000 0.195 15 E C 0.858 177.584 176.600 0.210 0.000 1.030 15 E CA 0.241 56.724 56.400 0.138 0.000 0.869 15 E CB 0.220 29.957 29.700 0.060 0.000 0.857 15 E HN 0.513 nan 8.360 nan 0.000 0.505 16 E N 0.323 120.610 120.200 0.144 0.000 2.086 16 E HA 0.078 4.427 4.350 -0.002 0.000 0.190 16 E C 1.120 177.717 176.600 -0.004 0.000 0.975 16 E CA 0.754 57.202 56.400 0.079 0.000 0.813 16 E CB 0.358 30.069 29.700 0.017 0.000 0.768 16 E HN 0.203 nan 8.360 nan 0.000 0.457 17 G N -0.990 107.713 108.800 -0.161 0.000 2.320 17 G HA2 0.208 4.167 3.960 -0.002 0.000 0.296 17 G HA3 0.208 4.167 3.960 -0.002 0.000 0.296 17 G C 0.170 174.736 174.900 -0.557 0.000 1.306 17 G CA -0.524 44.196 45.100 -0.634 0.000 0.836 17 G HN 0.025 nan 8.290 nan 0.000 0.517 18 L N -0.255 120.625 121.223 -0.570 0.000 1.994 18 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 18 L C 2.826 179.601 176.870 -0.159 0.000 1.071 18 L CA 1.778 56.447 54.840 -0.285 0.000 0.745 18 L CB -0.385 41.554 42.059 -0.200 0.000 0.892 18 L HN 0.655 nan 8.230 nan 0.000 0.431 19 E N 0.412 120.528 120.200 -0.141 0.000 2.085 19 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 19 E C 2.261 178.800 176.600 -0.102 0.000 0.994 19 E CA 1.461 57.803 56.400 -0.097 0.000 0.801 19 E CB -0.318 29.341 29.700 -0.069 0.000 0.743 19 E HN 0.456 nan 8.360 nan 0.000 0.453 20 A N 0.812 123.572 122.820 -0.101 0.000 1.933 20 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 20 A C 2.335 179.877 177.584 -0.070 0.000 1.175 20 A CA 1.780 53.772 52.037 -0.074 0.000 0.628 20 A CB -0.749 18.217 19.000 -0.056 0.000 0.814 20 A HN 0.295 nan 8.150 nan 0.000 0.444 21 A N -0.042 122.737 122.820 -0.069 0.000 1.898 21 A HA -0.036 4.282 4.320 -0.002 0.000 0.216 21 A C 2.108 179.638 177.584 -0.089 0.000 1.181 21 A CA 1.414 53.423 52.037 -0.045 0.000 0.620 21 A CB -0.559 18.439 19.000 -0.003 0.000 0.819 21 A HN 0.487 nan 8.150 nan 0.000 0.442 22 I N -0.409 120.081 120.570 -0.132 0.000 2.179 22 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 22 I C 2.704 178.673 176.117 -0.248 0.000 1.088 22 I CA 1.265 62.424 61.300 -0.235 0.000 1.357 22 I CB -0.392 37.420 38.000 -0.314 0.000 1.051 22 I HN 0.362 nan 8.210 nan 0.000 0.409 23 Q N 0.597 120.289 119.800 -0.181 0.000 2.124 23 Q HA -0.189 4.149 4.340 -0.002 0.000 0.202 23 Q C 2.456 178.389 176.000 -0.112 0.000 0.977 23 Q CA 1.796 57.514 55.803 -0.142 0.000 0.850 23 Q CB -0.400 28.282 28.738 -0.094 0.000 0.901 23 Q HN 0.594 nan 8.270 nan 0.000 0.429 24 A N 1.168 123.933 122.820 -0.092 0.000 1.902 24 A HA -0.089 4.229 4.320 -0.002 0.000 0.217 24 A C 2.356 179.893 177.584 -0.079 0.000 1.181 24 A CA 1.842 53.837 52.037 -0.069 0.000 0.623 24 A CB -0.628 18.343 19.000 -0.049 0.000 0.818 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 A N -0.211 122.549 122.820 -0.099 0.000 1.898 25 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 25 A C 2.153 179.670 177.584 -0.112 0.000 1.181 25 A CA 1.454 53.431 52.037 -0.099 0.000 0.620 25 A CB -0.588 18.347 19.000 -0.109 0.000 0.819 25 A HN 0.473 nan 8.150 nan 0.000 0.442 26 L N -0.877 120.260 121.223 -0.144 0.000 2.093 26 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 26 L C 3.070 179.884 176.870 -0.094 0.000 1.085 26 L CA 0.993 55.757 54.840 -0.127 0.000 0.755 26 L CB -0.658 41.310 42.059 -0.152 0.000 0.904 26 L HN 0.445 nan 8.230 nan 0.000 0.435 27 A N 0.269 123.038 122.820 -0.085 0.000 1.933 27 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 27 A C 2.375 179.918 177.584 -0.070 0.000 1.175 27 A CA 1.732 53.729 52.037 -0.067 0.000 0.628 27 A CB -0.428 18.538 19.000 -0.057 0.000 0.814 27 A HN 0.263 nan 8.150 nan 0.000 0.444 28 R N 0.198 120.654 120.500 -0.072 0.000 2.092 28 R HA 0.063 4.402 4.340 -0.002 0.000 0.231 28 R C 2.122 178.369 176.300 -0.090 0.000 1.119 28 R CA 1.746 57.803 56.100 -0.071 0.000 0.970 28 R CB -0.972 29.290 30.300 -0.062 0.000 0.864 28 R HN 0.374 nan 8.270 nan 0.000 0.440 29 A N 0.477 123.234 122.820 -0.104 0.000 1.940 29 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 29 A C 2.232 179.719 177.584 -0.161 0.000 1.176 29 A CA 1.630 53.581 52.037 -0.143 0.000 0.631 29 A CB -0.585 18.328 19.000 -0.146 0.000 0.814 29 A HN 0.395 nan 8.150 nan 0.000 0.446 30 R N -0.595 119.832 120.500 -0.122 0.000 2.152 30 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 30 R C 1.780 178.014 176.300 -0.110 0.000 1.117 30 R CA 1.617 57.649 56.100 -0.113 0.000 0.981 30 R CB -0.128 30.125 30.300 -0.077 0.000 0.870 30 R HN 0.329 nan 8.270 nan 0.000 0.451 31 K N -0.757 119.585 120.400 -0.097 0.000 2.152 31 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 31 K C 1.643 178.186 176.600 -0.094 0.000 1.048 31 K CA 2.006 58.243 56.287 -0.083 0.000 0.933 31 K CB 0.092 32.551 32.500 -0.069 0.000 0.721 31 K HN 0.441 nan 8.250 nan 0.000 0.447 32 T N -3.807 110.674 114.554 -0.123 0.000 3.087 32 T HA 0.350 4.699 4.350 -0.002 0.000 0.283 32 T C 0.303 174.892 174.700 -0.184 0.000 0.956 32 T CA -0.498 61.526 62.100 -0.127 0.000 0.894 32 T CB 0.139 68.945 68.868 -0.105 0.000 1.160 32 T HN -0.128 nan 8.240 nan 0.000 0.532 33 L N 1.183 122.253 121.223 -0.256 0.000 2.322 33 L HA 0.773 5.112 4.340 -0.002 0.000 0.269 33 L C -0.076 176.599 176.870 -0.324 0.000 1.012 33 L CA -1.454 53.147 54.840 -0.398 0.000 0.815 33 L CB 1.614 43.250 42.059 -0.705 0.000 1.295 33 L HN -0.073 nan 8.230 nan 0.000 0.438 34 R N -0.082 120.219 120.500 -0.332 0.000 2.854 34 R HA 0.393 4.732 4.340 -0.002 0.000 0.271 34 R C -0.652 175.523 176.300 -0.209 0.000 0.996 34 R CA -0.973 54.907 56.100 -0.368 0.000 0.961 34 R CB 1.238 31.207 30.300 -0.552 0.000 1.182 34 R HN 0.688 nan 8.270 nan 0.000 0.479 35 H N 0.061 119.175 119.070 0.073 0.000 2.770 35 H HA -0.165 4.390 4.556 -0.001 0.000 0.309 35 H C -0.241 175.214 175.328 0.211 0.000 1.206 35 H CA 0.278 56.413 56.048 0.144 0.000 1.147 35 H CB -1.897 27.964 29.762 0.166 0.000 1.422 35 H HN 0.347 nan 8.280 nan 0.000 0.420 36 L N 1.087 122.426 121.223 0.193 0.000 2.513 36 L HA -0.006 4.333 4.340 -0.002 0.000 0.272 36 L C 1.248 178.262 176.870 0.239 0.000 1.187 36 L CA 0.504 55.455 54.840 0.185 0.000 0.895 36 L CB 0.465 42.559 42.059 0.059 0.000 1.147 36 L HN 0.154 nan 8.230 nan 0.000 0.483 37 D N 1.849 122.423 120.400 0.291 0.000 2.626 37 D HA 0.096 4.734 4.640 -0.002 0.000 0.274 37 D C -0.162 176.390 176.300 0.421 0.000 1.045 37 D CA 0.561 54.786 54.000 0.376 0.000 0.925 37 D CB 0.577 41.709 40.800 0.553 0.000 1.260 37 D HN 0.572 nan 8.370 nan 0.000 0.490 38 W N 0.954 122.333 121.300 0.132 0.000 3.025 38 W HA 0.575 5.235 4.660 -0.001 0.000 0.343 38 W C -1.852 174.764 176.519 0.161 0.000 1.246 38 W CA -1.400 55.981 57.345 0.061 0.000 1.178 38 W CB 0.412 29.829 29.460 -0.071 0.000 1.463 38 W HN -0.177 nan 8.180 nan 0.000 0.578 39 F N -0.141 119.846 119.950 0.061 0.000 2.613 39 F HA 0.841 5.368 4.527 -0.000 0.000 0.314 39 F C -1.166 174.716 175.800 0.137 0.000 1.075 39 F CA -1.652 56.313 58.000 -0.058 0.000 0.945 39 F CB 2.115 41.097 39.000 -0.030 0.000 1.310 39 F HN 0.471 nan 8.300 nan 0.000 0.467 40 E N 1.520 121.879 120.200 0.264 0.000 2.263 40 E HA 0.486 4.834 4.350 -0.002 0.000 0.268 40 E C -1.545 175.196 176.600 0.236 0.000 0.884 40 E CA -1.120 55.401 56.400 0.201 0.000 0.766 40 E CB 2.885 32.702 29.700 0.194 0.000 1.196 40 E HN 0.548 nan 8.360 nan 0.000 0.416 41 V N 4.529 124.578 119.914 0.224 0.000 2.488 41 V HA 0.035 4.154 4.120 -0.002 0.000 0.277 41 V C 0.908 177.069 176.094 0.111 0.000 1.046 41 V CA 0.012 62.417 62.300 0.175 0.000 0.986 41 V CB 0.899 32.821 31.823 0.165 0.000 0.989 41 V HN 0.647 nan 8.190 nan 0.000 0.475 42 K N 3.139 123.593 120.400 0.090 0.000 2.244 42 K HA 0.269 4.588 4.320 -0.002 0.000 0.200 42 K C 0.279 176.913 176.600 0.056 0.000 1.052 42 K CA 0.654 56.982 56.287 0.068 0.000 0.980 42 K CB 0.538 33.073 32.500 0.060 0.000 0.838 42 K HN 0.809 nan 8.250 nan 0.000 0.481 43 E N -0.018 120.215 120.200 0.056 0.000 2.392 43 E HA 0.467 4.816 4.350 -0.002 0.000 0.279 43 E C -1.016 175.616 176.600 0.053 0.000 0.964 43 E CA -0.467 55.962 56.400 0.049 0.000 0.777 43 E CB 2.503 32.226 29.700 0.039 0.000 1.249 43 E HN -0.115 nan 8.360 nan 0.000 0.449 44 I N 2.402 123.005 120.570 0.055 0.000 2.447 44 I HA 0.493 4.662 4.170 -0.002 0.000 0.287 44 I C -0.156 175.999 176.117 0.064 0.000 1.023 44 I CA -0.521 60.820 61.300 0.068 0.000 1.083 44 I CB 1.075 39.121 38.000 0.076 0.000 1.245 44 I HN 0.532 nan 8.210 nan 0.000 0.434 45 R N 4.428 124.967 120.500 0.065 0.000 3.015 45 R HA 0.968 5.307 4.340 -0.002 0.000 0.258 45 R C -0.743 175.576 176.300 0.031 0.000 1.172 45 R CA -1.116 55.008 56.100 0.041 0.000 1.003 45 R CB 1.975 32.290 30.300 0.024 0.000 1.326 45 R HN 0.638 nan 8.270 nan 0.000 0.449 46 G N -0.298 108.496 108.800 -0.011 0.000 2.322 46 G HA2 0.365 4.324 3.960 -0.002 0.000 0.295 46 G HA3 0.365 4.324 3.960 -0.002 0.000 0.295 46 G C -1.316 173.540 174.900 -0.073 0.000 1.369 46 G CA -0.270 44.796 45.100 -0.056 0.000 0.821 46 G HN 0.817 nan 8.290 nan 0.000 0.536 47 T N -1.653 112.842 114.554 -0.098 0.000 2.945 47 T HA 0.787 5.136 4.350 -0.002 0.000 0.286 47 T C -0.066 174.570 174.700 -0.106 0.000 1.025 47 T CA -0.694 61.357 62.100 -0.081 0.000 1.039 47 T CB 1.694 70.525 68.868 -0.060 0.000 1.068 47 T HN 0.571 nan 8.240 nan 0.000 0.497 48 I N 0.925 121.449 120.570 -0.077 0.000 2.441 48 I HA 0.658 4.827 4.170 -0.002 0.000 0.295 48 I C 0.722 176.805 176.117 -0.057 0.000 0.994 48 I CA -0.838 60.417 61.300 -0.075 0.000 1.144 48 I CB 1.902 39.869 38.000 -0.055 0.000 1.314 48 I HN 0.966 nan 8.210 nan 0.000 0.445 49 G N 3.050 111.816 108.800 -0.058 0.000 3.042 49 G HA2 0.342 4.301 3.960 -0.002 0.000 0.278 49 G HA3 0.342 4.301 3.960 -0.002 0.000 0.278 49 G C 0.162 175.043 174.900 -0.033 0.000 1.371 49 G CA -0.319 44.756 45.100 -0.042 0.000 1.009 49 G HN 0.657 nan 8.290 nan 0.000 0.523 50 E N -0.558 119.627 120.200 -0.024 0.000 2.209 50 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 50 E C 1.851 178.441 176.600 -0.017 0.000 0.993 50 E CA 1.195 57.584 56.400 -0.018 0.000 0.819 50 E CB 0.028 29.720 29.700 -0.013 0.000 0.745 50 E HN 0.382 nan 8.360 nan 0.000 0.477 51 A N 0.243 123.051 122.820 -0.020 0.000 2.545 51 A HA 0.523 4.842 4.320 -0.002 0.000 0.277 51 A C 0.807 178.378 177.584 -0.022 0.000 1.301 51 A CA 0.422 52.450 52.037 -0.015 0.000 0.935 51 A CB 0.062 19.057 19.000 -0.009 0.000 1.093 51 A HN 0.268 nan 8.150 nan 0.000 0.519 52 G N -0.948 107.831 108.800 -0.034 0.000 2.601 52 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.224 52 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.224 52 G C -0.069 174.778 174.900 -0.089 0.000 1.171 52 G CA -0.359 44.713 45.100 -0.047 0.000 1.009 52 G HN 0.850 nan 8.290 nan 0.000 0.589 53 V N 2.308 122.140 119.914 -0.137 0.000 2.540 53 V HA 0.335 4.454 4.120 -0.002 0.000 0.297 53 V C 1.560 177.521 176.094 -0.223 0.000 1.024 53 V CA 1.815 63.947 62.300 -0.280 0.000 1.105 53 V CB 1.205 32.667 31.823 -0.602 0.000 0.938 53 V HN 0.997 nan 8.190 nan 0.000 0.482 54 K N 4.187 124.467 120.400 -0.200 0.000 2.157 54 K HA 0.158 4.477 4.320 -0.002 0.000 0.207 54 K C 0.722 177.244 176.600 -0.129 0.000 1.030 54 K CA 0.870 57.084 56.287 -0.122 0.000 0.965 54 K CB 0.230 32.680 32.500 -0.083 0.000 0.877 54 K HN 0.737 nan 8.250 nan 0.000 0.460 55 E N -0.146 119.961 120.200 -0.155 0.000 2.224 55 E HA 0.187 4.536 4.350 -0.002 0.000 0.265 55 E C -1.405 175.112 176.600 -0.138 0.000 0.878 55 E CA -0.746 55.598 56.400 -0.093 0.000 0.759 55 E CB 0.728 30.406 29.700 -0.037 0.000 1.164 55 E HN 0.117 nan 8.360 nan 0.000 0.414 56 Y N 2.296 122.591 120.300 -0.008 0.000 2.319 56 Y HA 0.192 4.739 4.550 -0.004 0.000 0.328 56 Y C 0.219 176.113 175.900 -0.010 0.000 1.133 56 Y CA 0.042 58.137 58.100 -0.007 0.000 1.265 56 Y CB 1.259 39.714 38.460 -0.008 0.000 1.218 56 Y HN 0.373 nan 8.280 nan 0.000 0.508 57 Q N 2.555 122.438 119.800 0.138 0.000 2.309 57 Q HA 0.527 4.866 4.340 -0.002 0.000 0.270 57 Q C -1.530 174.512 176.000 0.071 0.000 1.023 57 Q CA -0.783 55.064 55.803 0.075 0.000 0.758 57 Q CB 2.436 31.196 28.738 0.037 0.000 1.247 57 Q HN 0.391 nan 8.270 nan 0.000 0.455 58 V N 3.184 123.127 119.914 0.048 0.000 2.334 58 V HA 0.291 4.410 4.120 -0.002 0.000 0.281 58 V C -0.112 175.996 176.094 0.022 0.000 1.016 58 V CA -0.771 61.551 62.300 0.036 0.000 0.832 58 V CB 1.585 33.417 31.823 0.014 0.000 0.999 58 V HN 0.534 nan 8.190 nan 0.000 0.439 59 V N 7.327 127.262 119.914 0.034 0.000 2.432 59 V HA 0.508 4.626 4.120 -0.002 0.000 0.271 59 V C -0.107 176.014 176.094 0.045 0.000 1.046 59 V CA -0.205 62.114 62.300 0.031 0.000 0.945 59 V CB 0.938 32.782 31.823 0.034 0.000 0.992 59 V HN 0.764 nan 8.190 nan 0.000 0.471 60 L N 2.767 124.014 121.223 0.039 0.000 2.409 60 L HA 0.813 5.152 4.340 -0.002 0.000 0.255 60 L C -0.661 176.242 176.870 0.056 0.000 1.027 60 L CA -0.800 54.082 54.840 0.069 0.000 0.834 60 L CB 1.827 43.936 42.059 0.083 0.000 1.426 60 L HN 0.291 nan 8.230 nan 0.000 0.411 61 E N 1.046 121.291 120.200 0.074 0.000 2.175 61 E HA 0.594 4.942 4.350 -0.002 0.000 0.278 61 E C -1.184 175.400 176.600 -0.027 0.000 0.969 61 E CA -0.565 55.853 56.400 0.029 0.000 0.796 61 E CB 2.566 32.293 29.700 0.044 0.000 1.104 61 E HN 0.515 nan 8.360 nan 0.000 0.395 62 V N 1.992 121.864 119.914 -0.069 0.000 2.384 62 V HA 0.489 4.608 4.120 -0.002 0.000 0.287 62 V C 0.456 176.386 176.094 -0.273 0.000 1.020 62 V CA -0.795 61.426 62.300 -0.131 0.000 0.850 62 V CB 1.778 33.589 31.823 -0.020 0.000 0.987 62 V HN 0.702 nan 8.190 nan 0.000 0.436 63 G N 4.529 112.804 108.800 -0.874 0.000 2.343 63 G HA2 0.740 4.699 3.960 -0.002 0.000 0.319 63 G HA3 0.740 4.699 3.960 -0.002 0.000 0.319 63 G C -1.025 173.607 174.900 -0.446 0.000 1.126 63 G CA -0.352 43.957 45.100 -1.319 0.000 0.889 63 G HN 0.704 nan 8.290 nan 0.000 0.457 64 F N 0.102 119.960 119.950 -0.154 0.000 2.613 64 F HA 0.711 5.238 4.527 -0.001 0.000 0.310 64 F C -0.285 175.691 175.800 0.294 0.000 1.085 64 F CA -1.722 56.356 58.000 0.129 0.000 0.945 64 F CB 1.717 40.746 39.000 0.049 0.000 1.298 64 F HN 0.508 nan 8.300 nan 0.000 0.455 65 R N 2.777 123.527 120.500 0.416 0.000 2.390 65 R HA 0.549 4.888 4.340 -0.002 0.000 0.291 65 R C -1.123 175.228 176.300 0.083 0.000 1.070 65 R CA -0.464 55.629 56.100 -0.011 0.000 1.014 65 R CB 0.685 30.904 30.300 -0.135 0.000 1.007 65 R HN 0.887 nan 8.270 nan 0.000 0.466 66 L N 2.918 124.076 121.223 -0.109 0.000 2.375 66 L HA 0.261 4.600 4.340 -0.002 0.000 0.271 66 L C 0.635 177.500 176.870 -0.008 0.000 1.107 66 L CA -0.365 54.485 54.840 0.017 0.000 0.806 66 L CB 1.300 43.330 42.059 -0.048 0.000 1.146 66 L HN 0.686 nan 8.230 nan 0.000 0.447 67 E N 2.082 122.326 120.200 0.074 0.000 2.413 67 E HA -0.043 4.306 4.350 -0.002 0.000 0.263 67 E C -0.283 176.310 176.600 -0.012 0.000 1.015 67 E CA -0.244 56.180 56.400 0.041 0.000 0.916 67 E CB 0.719 30.472 29.700 0.087 0.000 0.947 67 E HN 0.491 nan 8.360 nan 0.000 0.440 68 E N 2.507 122.687 120.200 -0.033 0.000 2.376 68 E HA 0.038 4.387 4.350 -0.002 0.000 0.266 68 E C -0.648 175.944 176.600 -0.014 0.000 1.009 68 E CA 0.079 56.458 56.400 -0.036 0.000 0.902 68 E CB 0.641 30.316 29.700 -0.041 0.000 0.972 68 E HN 0.569 nan 8.360 nan 0.000 0.439 69 T N 0.000 114.545 114.554 -0.014 0.000 0.000 69 T HA 0.000 4.349 4.350 -0.002 0.000 0.000 69 T CA 0.000 62.097 62.100 -0.005 0.000 0.000 69 T CB 0.000 68.868 68.868 -0.001 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000