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 1sj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWKVSVDQDT CIGDAICASL cPDVFEMNDE GKAQPKVEVI EDEELYNcAK DATA SEQUENCE EAMEACPVSA ITIEEA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.258 177.584 -0.543 0.000 1.274 1 A CA 0.000 51.734 52.037 -0.506 0.000 0.836 1 A CB 0.000 18.885 19.000 -0.192 0.000 0.831 2 W N 0.536 121.812 121.300 -0.040 0.000 2.706 2 W HA 0.681 5.353 4.660 0.021 0.000 0.346 2 W C -0.756 175.771 176.519 0.014 0.000 1.071 2 W CA -0.685 56.658 57.345 -0.003 0.000 1.206 2 W CB 2.425 31.917 29.460 0.053 0.000 1.413 2 W HN 0.660 nan 8.180 nan 0.000 0.542 3 K N 1.146 121.696 120.400 0.250 0.000 2.378 3 K HA 0.463 4.791 4.320 0.014 0.000 0.252 3 K C -0.895 175.784 176.600 0.131 0.000 0.931 3 K CA -0.794 55.577 56.287 0.140 0.000 0.794 3 K CB 2.245 34.792 32.500 0.079 0.000 1.181 3 K HN 0.222 nan 8.250 nan 0.000 0.425 4 V N 0.626 120.580 119.914 0.068 0.000 2.435 4 V HA 0.777 4.906 4.120 0.014 0.000 0.290 4 V C -0.952 175.168 176.094 0.043 0.000 1.030 4 V CA -0.007 62.318 62.300 0.042 0.000 0.881 4 V CB 1.633 33.407 31.823 -0.082 0.000 0.983 4 V HN 0.647 nan 8.190 nan 0.000 0.445 5 S N 4.358 120.110 115.700 0.085 0.000 2.526 5 S HA 0.773 5.251 4.470 0.014 0.000 0.293 5 S C -0.853 173.816 174.600 0.115 0.000 1.092 5 S CA -0.548 57.701 58.200 0.081 0.000 0.980 5 S CB 1.901 65.140 63.200 0.066 0.000 1.048 5 S HN 0.846 nan 8.310 nan 0.000 0.483 6 V N 2.780 122.759 119.914 0.107 0.000 2.407 6 V HA 0.317 4.445 4.120 0.014 0.000 0.291 6 V C -0.359 175.775 176.094 0.066 0.000 1.018 6 V CA -0.889 61.477 62.300 0.109 0.000 0.842 6 V CB 1.727 33.637 31.823 0.145 0.000 0.996 6 V HN 0.858 nan 8.190 nan 0.000 0.426 7 D N 4.386 124.816 120.400 0.050 0.000 2.346 7 D HA 0.063 4.712 4.640 0.014 0.000 0.260 7 D C 1.077 177.394 176.300 0.029 0.000 1.252 7 D CA -0.014 54.007 54.000 0.035 0.000 0.895 7 D CB 1.410 42.227 40.800 0.028 0.000 1.097 7 D HN 0.472 nan 8.370 nan 0.000 0.489 8 Q N 2.788 122.605 119.800 0.028 0.000 2.170 8 Q HA -0.124 4.225 4.340 0.014 0.000 0.203 8 Q C 0.943 176.953 176.000 0.016 0.000 0.976 8 Q CA 1.039 56.856 55.803 0.023 0.000 0.858 8 Q CB 0.155 28.907 28.738 0.023 0.000 0.907 8 Q HN 0.633 nan 8.270 nan 0.000 0.433 9 D N -0.063 120.346 120.400 0.015 0.000 2.224 9 D HA -0.078 4.570 4.640 0.014 0.000 0.205 9 D C 1.758 178.063 176.300 0.008 0.000 0.965 9 D CA 1.721 55.727 54.000 0.011 0.000 0.852 9 D CB 0.113 40.919 40.800 0.010 0.000 0.947 9 D HN 0.423 nan 8.370 nan 0.000 0.494 10 T N -2.181 112.378 114.554 0.009 0.000 3.015 10 T HA 0.035 4.394 4.350 0.014 0.000 0.250 10 T C 1.357 176.057 174.700 -0.000 0.000 1.057 10 T CA -0.396 61.706 62.100 0.004 0.000 1.066 10 T CB -0.506 68.365 68.868 0.004 0.000 0.959 10 T HN 0.104 nan 8.240 nan 0.000 0.488 11 C N 3.519 122.821 119.300 0.003 0.000 2.642 11 C HA 0.430 4.898 4.460 0.014 0.000 0.420 11 C C 1.748 176.734 174.990 -0.006 0.000 1.349 11 C CA -0.809 58.206 59.018 -0.004 0.000 1.821 11 C CB -1.283 26.459 27.740 0.004 0.000 2.637 11 C HN 0.699 nan 8.230 nan 0.000 0.605 12 I N 3.431 123.993 120.570 -0.014 0.000 4.025 12 I HA 0.385 4.563 4.170 0.014 0.000 0.336 12 I C 1.245 177.353 176.117 -0.015 0.000 1.390 12 I CA 0.400 61.693 61.300 -0.013 0.000 1.099 12 I CB -0.614 37.377 38.000 -0.015 0.000 1.049 12 I HN 0.919 nan 8.210 nan 0.000 0.394 13 G N 2.514 111.303 108.800 -0.018 0.000 2.295 13 G HA2 -0.360 3.609 3.960 0.014 0.000 0.287 13 G HA3 -0.360 3.609 3.960 0.014 0.000 0.287 13 G C 0.312 175.196 174.900 -0.028 0.000 1.055 13 G CA 0.885 45.974 45.100 -0.019 0.000 0.922 13 G HN 0.659 nan 8.290 nan 0.000 0.503 14 D N -0.123 120.253 120.400 -0.040 0.000 2.117 14 D HA 0.194 4.843 4.640 0.014 0.000 0.197 14 D C 2.193 178.462 176.300 -0.053 0.000 0.987 14 D CA 2.725 56.698 54.000 -0.046 0.000 0.829 14 D CB -0.206 40.561 40.800 -0.056 0.000 0.961 14 D HN 1.717 nan 8.370 nan 0.000 0.460 15 A N -1.619 121.159 122.820 -0.070 0.000 3.201 15 A HA -0.265 4.064 4.320 0.014 0.000 0.260 15 A C 1.515 179.042 177.584 -0.095 0.000 1.222 15 A CA 1.010 53.003 52.037 -0.073 0.000 1.124 15 A CB -2.615 16.361 19.000 -0.039 0.000 1.155 15 A HN 0.399 nan 8.150 nan 0.000 0.924 16 I N 0.871 121.374 120.570 -0.112 0.000 2.614 16 I HA -0.198 3.981 4.170 0.014 0.000 0.258 16 I C 2.417 178.431 176.117 -0.172 0.000 1.189 16 I CA 2.121 63.352 61.300 -0.115 0.000 1.462 16 I CB -0.437 37.502 38.000 -0.102 0.000 1.092 16 I HN 0.942 nan 8.210 nan 0.000 0.442 17 C N 0.015 119.144 119.300 -0.285 0.000 2.446 17 C HA 0.057 4.525 4.460 0.014 0.000 0.277 17 C C 2.900 177.704 174.990 -0.310 0.000 1.275 17 C CA 0.416 59.120 59.018 -0.523 0.000 1.727 17 C CB -1.992 25.096 27.740 -1.085 0.000 2.010 17 C HN 0.503 nan 8.230 nan 0.000 0.486 18 A N 1.304 124.033 122.820 -0.151 0.000 1.969 18 A HA -0.017 4.311 4.320 0.014 0.000 0.218 18 A C 2.365 179.958 177.584 0.015 0.000 1.169 18 A CA 2.120 54.172 52.037 0.025 0.000 0.635 18 A CB -0.883 18.137 19.000 0.034 0.000 0.810 18 A HN 0.645 nan 8.150 nan 0.000 0.445 19 S N -0.188 115.494 115.700 -0.029 0.000 2.371 19 S HA -0.011 4.468 4.470 0.014 0.000 0.224 19 S C 1.784 176.374 174.600 -0.016 0.000 1.029 19 S CA 1.232 59.420 58.200 -0.020 0.000 0.978 19 S CB -0.363 62.818 63.200 -0.033 0.000 0.833 19 S HN 0.511 nan 8.310 nan 0.000 0.466 20 L N 0.288 121.489 121.223 -0.036 0.000 2.156 20 L HA 0.012 4.361 4.340 0.014 0.000 0.208 20 L C 0.150 177.030 176.870 0.018 0.000 1.095 20 L CA 0.517 55.342 54.840 -0.025 0.000 0.770 20 L CB -0.075 41.948 42.059 -0.059 0.000 0.914 20 L HN 0.346 nan 8.230 nan 0.000 0.439 21 c N -0.617 118.026 118.600 0.072 0.000 3.493 21 c HA 0.234 4.813 4.570 0.014 0.000 0.228 21 c C -1.347 172.858 174.090 0.191 0.000 1.227 21 c CA -0.901 55.517 56.329 0.148 0.000 1.291 21 c CB 0.384 43.058 42.510 0.273 0.000 1.820 21 c HN 0.154 nan 8.230 nan 0.000 0.547 22 P HA -0.055 nan 4.420 nan 0.000 0.226 22 P C 0.692 178.030 177.300 0.064 0.000 1.153 22 P CA 1.385 64.540 63.100 0.092 0.000 0.777 22 P CB 0.397 32.128 31.700 0.052 0.000 0.794 23 D N -0.778 119.648 120.400 0.043 0.000 2.317 23 D HA -0.024 4.625 4.640 0.014 0.000 0.211 23 D C 1.795 178.076 176.300 -0.032 0.000 0.966 23 D CA 0.650 54.655 54.000 0.009 0.000 0.876 23 D CB 0.126 40.929 40.800 0.006 0.000 0.927 23 D HN 0.088 nan 8.370 nan 0.000 0.519 24 V N -0.627 119.255 119.914 -0.054 0.000 3.048 24 V HA 0.143 4.271 4.120 0.014 0.000 0.241 24 V C 0.176 175.999 176.094 -0.450 0.000 1.129 24 V CA 0.422 62.551 62.300 -0.284 0.000 1.128 24 V CB 0.372 31.945 31.823 -0.417 0.000 0.849 24 V HN -0.082 nan 8.190 nan 0.000 0.475 25 F N 1.138 121.084 119.950 -0.007 0.000 2.495 25 F HA 0.605 5.137 4.527 0.007 0.000 0.327 25 F C 0.233 176.031 175.800 -0.004 0.000 1.103 25 F CA -0.835 57.162 58.000 -0.005 0.000 0.949 25 F CB 1.394 40.387 39.000 -0.011 0.000 1.142 25 F HN 0.115 nan 8.300 nan 0.000 0.457 26 E N 2.258 122.555 120.200 0.162 0.000 2.359 26 E HA 0.636 4.994 4.350 0.014 0.000 0.266 26 E C -1.236 175.419 176.600 0.091 0.000 0.920 26 E CA -1.232 55.227 56.400 0.099 0.000 0.788 26 E CB 1.865 31.597 29.700 0.053 0.000 1.279 26 E HN 0.266 nan 8.360 nan 0.000 0.438 27 M N 2.701 122.337 119.600 0.059 0.000 2.314 27 M HA 0.293 4.782 4.480 0.014 0.000 0.342 27 M C -0.181 176.141 176.300 0.035 0.000 1.171 27 M CA -0.708 54.618 55.300 0.044 0.000 1.098 27 M CB 0.376 32.993 32.600 0.029 0.000 1.559 27 M HN 0.727 nan 8.290 nan 0.000 0.459 28 N N 0.271 118.990 118.700 0.031 0.000 2.741 28 N HA 0.331 5.080 4.740 0.014 0.000 0.310 28 N C -0.182 175.339 175.510 0.018 0.000 1.295 28 N CA -0.602 52.463 53.050 0.025 0.000 0.893 28 N CB 0.430 38.933 38.487 0.027 0.000 1.247 28 N HN 0.358 nan 8.380 nan 0.000 0.596 29 D N -0.878 119.531 120.400 0.015 0.000 2.348 29 D HA -0.029 4.619 4.640 0.014 0.000 0.216 29 D C 0.133 176.439 176.300 0.010 0.000 0.970 29 D CA 0.910 54.917 54.000 0.012 0.000 0.889 29 D CB 0.021 40.827 40.800 0.010 0.000 0.912 29 D HN 0.592 nan 8.370 nan 0.000 0.524 30 E N -0.544 119.663 120.200 0.012 0.000 2.479 30 E HA 0.279 4.637 4.350 0.014 0.000 0.193 30 E C 1.225 177.831 176.600 0.010 0.000 1.049 30 E CA 0.205 56.611 56.400 0.010 0.000 0.870 30 E CB 0.278 29.985 29.700 0.011 0.000 0.944 30 E HN 0.151 nan 8.360 nan 0.000 0.492 31 G N 1.021 109.827 108.800 0.011 0.000 2.160 31 G HA2 -0.326 3.643 3.960 0.014 0.000 0.244 31 G HA3 -0.326 3.643 3.960 0.014 0.000 0.244 31 G C -0.041 174.865 174.900 0.009 0.000 1.022 31 G CA 0.289 45.394 45.100 0.009 0.000 0.741 31 G HN 0.212 nan 8.290 nan 0.000 0.508 32 K N -0.415 119.995 120.400 0.017 0.000 2.340 32 K HA 0.796 5.124 4.320 0.014 0.000 0.244 32 K C 0.402 177.024 176.600 0.037 0.000 0.973 32 K CA -0.305 55.994 56.287 0.021 0.000 0.828 32 K CB 2.032 34.545 32.500 0.022 0.000 1.226 32 K HN 0.495 nan 8.250 nan 0.000 0.437 33 A N 1.656 124.504 122.820 0.047 0.000 2.322 33 A HA 0.333 4.661 4.320 0.014 0.000 0.269 33 A C -0.634 177.026 177.584 0.128 0.000 1.094 33 A CA -0.146 51.950 52.037 0.098 0.000 0.807 33 A CB 0.395 19.461 19.000 0.110 0.000 1.047 33 A HN 0.748 nan 8.150 nan 0.000 0.487 34 Q N 0.080 119.972 119.800 0.154 0.000 2.482 34 Q HA 0.600 4.948 4.340 0.014 0.000 0.286 34 Q C -3.126 172.918 176.000 0.073 0.000 1.007 34 Q CA -2.141 53.730 55.803 0.114 0.000 0.801 34 Q CB 1.525 30.299 28.738 0.060 0.000 1.455 34 Q HN 0.350 nan 8.270 nan 0.000 0.398 35 P HA 0.109 nan 4.420 nan 0.000 0.271 35 P C -0.522 176.721 177.300 -0.095 0.000 1.216 35 P CA -0.204 62.804 63.100 -0.152 0.000 0.771 35 P CB 0.661 32.280 31.700 -0.135 0.000 0.864 36 K N 1.064 121.391 120.400 -0.121 0.000 2.361 36 K HA 0.123 4.452 4.320 0.014 0.000 0.196 36 K C 0.598 177.165 176.600 -0.056 0.000 1.039 36 K CA 0.538 56.789 56.287 -0.060 0.000 1.001 36 K CB 0.040 32.514 32.500 -0.043 0.000 0.795 36 K HN 0.367 nan 8.250 nan 0.000 0.495 37 V N -1.354 118.513 119.914 -0.079 0.000 2.876 37 V HA 0.332 4.461 4.120 0.014 0.000 0.312 37 V C -0.218 175.850 176.094 -0.042 0.000 1.085 37 V CA -0.904 61.366 62.300 -0.049 0.000 0.945 37 V CB 2.115 33.911 31.823 -0.044 0.000 1.017 37 V HN -0.152 nan 8.190 nan 0.000 0.428 38 E N 1.915 122.105 120.200 -0.018 0.000 2.474 38 E HA 0.388 4.747 4.350 0.014 0.000 0.194 38 E C -0.095 176.511 176.600 0.010 0.000 1.041 38 E CA 0.578 56.975 56.400 -0.006 0.000 0.874 38 E CB 0.741 30.439 29.700 -0.002 0.000 0.914 38 E HN 0.672 nan 8.360 nan 0.000 0.498 39 V N 0.676 120.601 119.914 0.019 0.000 3.000 39 V HA 0.362 4.491 4.120 0.014 0.000 0.300 39 V C -1.224 174.916 176.094 0.076 0.000 1.251 39 V CA -0.942 61.387 62.300 0.048 0.000 0.972 39 V CB 2.040 33.880 31.823 0.027 0.000 1.065 39 V HN -0.091 nan 8.190 nan 0.000 0.431 40 I N 2.268 122.932 120.570 0.156 0.000 2.447 40 I HA 0.508 4.687 4.170 0.014 0.000 0.287 40 I C 0.737 177.043 176.117 0.315 0.000 1.023 40 I CA 0.138 61.568 61.300 0.215 0.000 1.083 40 I CB 1.921 40.074 38.000 0.254 0.000 1.245 40 I HN 0.704 nan 8.210 nan 0.000 0.434 41 E N 1.673 122.001 120.200 0.212 0.000 2.447 41 E HA 0.037 4.396 4.350 0.014 0.000 0.204 41 E C -0.171 176.578 176.600 0.249 0.000 0.977 41 E CA -0.051 56.476 56.400 0.211 0.000 0.950 41 E CB 0.505 30.249 29.700 0.073 0.000 0.975 41 E HN 0.558 nan 8.360 nan 0.000 0.496 42 D N 2.048 122.561 120.400 0.190 0.000 2.371 42 D HA -0.056 4.593 4.640 0.014 0.000 0.256 42 D C 0.857 177.258 176.300 0.167 0.000 1.193 42 D CA 0.323 54.410 54.000 0.144 0.000 0.881 42 D CB 1.116 41.970 40.800 0.089 0.000 1.143 42 D HN 0.009 nan 8.370 nan 0.000 0.473 43 E N 2.992 123.285 120.200 0.155 0.000 2.110 43 E HA -0.215 4.143 4.350 0.014 0.000 0.193 43 E C 1.232 177.882 176.600 0.082 0.000 0.988 43 E CA 0.914 57.399 56.400 0.142 0.000 0.804 43 E CB 0.219 29.998 29.700 0.132 0.000 0.745 43 E HN 0.635 nan 8.360 nan 0.000 0.458 44 E N 0.225 120.458 120.200 0.054 0.000 2.058 44 E HA -0.209 4.150 4.350 0.014 0.000 0.194 44 E C 2.254 178.851 176.600 -0.006 0.000 0.997 44 E CA 1.167 57.578 56.400 0.018 0.000 0.801 44 E CB -0.038 29.674 29.700 0.021 0.000 0.746 44 E HN 0.344 nan 8.360 nan 0.000 0.450 45 L N -0.056 121.175 121.223 0.014 0.000 2.056 45 L HA -0.203 4.146 4.340 0.014 0.000 0.207 45 L C 2.558 179.395 176.870 -0.055 0.000 1.078 45 L CA 1.147 55.984 54.840 -0.005 0.000 0.749 45 L CB -0.564 41.507 42.059 0.020 0.000 0.901 45 L HN 0.280 nan 8.230 nan 0.000 0.433 46 Y N 1.597 121.783 120.300 -0.191 0.000 2.128 46 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 46 Y C 2.494 178.200 175.900 -0.325 0.000 1.154 46 Y CA 1.709 59.556 58.100 -0.420 0.000 1.149 46 Y CB -0.413 37.494 38.460 -0.921 0.000 0.976 46 Y HN 0.201 nan 8.280 nan 0.000 0.505 47 N N -0.269 118.191 118.700 -0.400 0.000 2.104 47 N HA -0.248 4.500 4.740 0.014 0.000 0.190 47 N C 2.169 177.502 175.510 -0.296 0.000 1.024 47 N CA 1.571 54.395 53.050 -0.377 0.000 0.853 47 N CB -1.198 37.204 38.487 -0.141 0.000 1.008 47 N HN 0.508 nan 8.380 nan 0.000 0.424 48 c N 0.901 119.392 118.600 -0.182 0.000 2.453 48 c HA 0.077 4.656 4.570 0.014 0.000 0.277 48 c C 2.816 176.858 174.090 -0.081 0.000 1.262 48 c CA 1.010 57.281 56.329 -0.096 0.000 1.718 48 c CB -1.240 41.254 42.510 -0.028 0.000 2.031 48 c HN 0.493 nan 8.230 nan 0.000 0.480 49 A N 0.046 122.805 122.820 -0.102 0.000 1.917 49 A HA -0.221 4.108 4.320 0.014 0.000 0.219 49 A C 2.281 179.802 177.584 -0.104 0.000 1.182 49 A CA 1.959 54.002 52.037 0.010 0.000 0.633 49 A CB -0.631 18.307 19.000 -0.104 0.000 0.819 49 A HN 0.628 nan 8.150 nan 0.000 0.448 50 K N -0.421 119.753 120.400 -0.376 0.000 2.097 50 K HA -0.147 4.182 4.320 0.014 0.000 0.205 50 K C 1.989 178.475 176.600 -0.191 0.000 1.050 50 K CA 1.612 57.692 56.287 -0.346 0.000 0.938 50 K CB -0.265 31.905 32.500 -0.551 0.000 0.718 50 K HN 0.738 nan 8.250 nan 0.000 0.442 51 E N -0.094 120.003 120.200 -0.172 0.000 2.077 51 E HA -0.169 4.190 4.350 0.014 0.000 0.193 51 E C 1.746 178.282 176.600 -0.107 0.000 0.989 51 E CA 1.154 57.484 56.400 -0.117 0.000 0.800 51 E CB -0.007 29.635 29.700 -0.097 0.000 0.746 51 E HN 0.300 nan 8.360 nan 0.000 0.452 52 A N 0.916 123.673 122.820 -0.106 0.000 1.930 52 A HA -0.165 4.164 4.320 0.014 0.000 0.217 52 A C 2.154 179.633 177.584 -0.174 0.000 1.175 52 A CA 1.454 53.379 52.037 -0.186 0.000 0.627 52 A CB -0.516 18.291 19.000 -0.321 0.000 0.815 52 A HN 0.439 nan 8.150 nan 0.000 0.443 53 M N -0.546 118.998 119.600 -0.094 0.000 2.132 53 M HA -0.165 4.323 4.480 0.014 0.000 0.263 53 M C 1.950 178.211 176.300 -0.066 0.000 1.065 53 M CA 2.404 57.668 55.300 -0.059 0.000 1.122 53 M CB -0.086 32.502 32.600 -0.019 0.000 1.365 53 M HN 0.439 nan 8.290 nan 0.000 0.411 54 E N 0.314 120.470 120.200 -0.073 0.000 2.274 54 E HA -0.049 4.309 4.350 0.014 0.000 0.194 54 E C 1.494 178.055 176.600 -0.064 0.000 0.996 54 E CA 1.463 57.827 56.400 -0.060 0.000 0.840 54 E CB -0.096 29.567 29.700 -0.060 0.000 0.772 54 E HN 0.563 nan 8.360 nan 0.000 0.491 55 A N -0.167 122.602 122.820 -0.084 0.000 2.095 55 A HA 0.095 4.423 4.320 0.014 0.000 0.212 55 A C 1.120 178.651 177.584 -0.088 0.000 1.162 55 A CA 0.307 52.294 52.037 -0.083 0.000 0.753 55 A CB -0.603 18.340 19.000 -0.095 0.000 0.840 55 A HN 0.409 nan 8.150 nan 0.000 0.468 56 C N 2.508 121.747 119.300 -0.103 0.000 2.592 56 C HA 0.269 4.738 4.460 0.014 0.000 0.408 56 C C -0.451 174.499 174.990 -0.066 0.000 1.436 56 C CA -0.858 58.100 59.018 -0.100 0.000 1.595 56 C CB 0.134 27.810 27.740 -0.106 0.000 2.487 56 C HN 0.468 nan 8.230 nan 0.000 0.610 57 P HA -0.043 nan 4.420 nan 0.000 0.233 57 P C 0.799 178.079 177.300 -0.033 0.000 1.167 57 P CA 1.475 64.550 63.100 -0.042 0.000 0.770 57 P CB -0.200 31.477 31.700 -0.039 0.000 0.837 58 V N -6.022 113.872 119.914 -0.033 0.000 3.380 58 V HA 0.345 4.473 4.120 0.014 0.000 0.307 58 V C 0.399 176.482 176.094 -0.019 0.000 1.434 58 V CA -0.112 62.174 62.300 -0.023 0.000 1.075 58 V CB -0.833 30.978 31.823 -0.020 0.000 0.954 58 V HN -0.029 nan 8.190 nan 0.000 0.444 59 S N 0.633 116.319 115.700 -0.024 0.000 3.783 59 S HA -0.196 4.283 4.470 0.014 0.000 0.360 59 S C 1.164 175.761 174.600 -0.006 0.000 1.006 59 S CA 0.828 59.019 58.200 -0.015 0.000 1.115 59 S CB -1.741 61.454 63.200 -0.008 0.000 0.893 59 S HN 1.581 nan 8.310 nan 0.000 0.475 60 A N -0.415 122.398 122.820 -0.011 0.000 2.178 60 A HA 0.451 4.779 4.320 0.014 0.000 0.211 60 A C 0.675 178.275 177.584 0.027 0.000 1.157 60 A CA 0.539 52.579 52.037 0.005 0.000 0.780 60 A CB 0.112 19.110 19.000 -0.003 0.000 0.828 60 A HN 0.662 nan 8.150 nan 0.000 0.476 61 I N 0.807 121.392 120.570 0.024 0.000 2.460 61 I HA 0.412 4.591 4.170 0.014 0.000 0.298 61 I C 0.054 176.212 176.117 0.069 0.000 0.989 61 I CA -0.318 61.023 61.300 0.070 0.000 1.173 61 I CB 2.288 40.326 38.000 0.063 0.000 1.338 61 I HN 0.220 nan 8.210 nan 0.000 0.456 62 T N 3.538 118.148 114.554 0.093 0.000 2.883 62 T HA 0.762 5.120 4.350 0.014 0.000 0.301 62 T C -0.754 174.012 174.700 0.111 0.000 1.158 62 T CA -0.758 61.394 62.100 0.087 0.000 1.007 62 T CB 1.966 70.876 68.868 0.071 0.000 1.186 62 T HN 0.342 nan 8.240 nan 0.000 0.499 63 I N 0.770 121.416 120.570 0.125 0.000 2.569 63 I HA 0.473 4.651 4.170 0.014 0.000 0.290 63 I C -0.479 175.765 176.117 0.211 0.000 1.088 63 I CA -0.754 60.652 61.300 0.176 0.000 1.047 63 I CB 2.413 40.532 38.000 0.198 0.000 1.237 63 I HN 0.773 nan 8.210 nan 0.000 0.421 64 E N 5.798 126.126 120.200 0.214 0.000 2.171 64 E HA 0.349 4.708 4.350 0.014 0.000 0.271 64 E C -1.229 175.488 176.600 0.195 0.000 0.916 64 E CA -0.528 55.975 56.400 0.171 0.000 0.774 64 E CB 2.005 31.763 29.700 0.097 0.000 1.128 64 E HN 0.606 nan 8.360 nan 0.000 0.403 65 E N 2.830 123.100 120.200 0.117 0.000 2.183 65 E HA 0.629 4.988 4.350 0.014 0.000 0.271 65 E C -1.549 174.975 176.600 -0.126 0.000 0.919 65 E CA -0.659 55.681 56.400 -0.100 0.000 0.781 65 E CB 1.633 31.227 29.700 -0.176 0.000 1.140 65 E HN 0.544 nan 8.360 nan 0.000 0.402 66 A N 0.000 122.697 122.820 -0.205 0.000 2.254 66 A HA 0.000 4.329 4.320 0.014 0.000 0.244 66 A CA 0.000 51.947 52.037 -0.151 0.000 0.836 66 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486