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 3ew0_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSGMXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXRFYV KDHRNKAMIN DATA SEQUENCE LHIQKDNPKI VHAFDMEDLG DKAVYCRCWR SKKFPFCDGA HTKHNEETGD DATA SEQUENCE NVGPLIIK 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 -3 G C 0.000 174.924 174.900 0.040 0.000 0.946 -3 G CA 0.000 45.120 45.100 0.033 0.000 0.502 -2 S N -0.566 115.169 115.700 0.059 0.000 2.539 -2 S HA 0.434 4.945 4.470 0.068 0.000 0.226 -2 S C 2.003 176.615 174.600 0.020 0.000 1.054 -2 S CA 1.479 59.716 58.200 0.062 0.000 0.910 -2 S CB -0.018 63.267 63.200 0.142 0.000 0.818 -2 S HN 2.007 nan 8.310 nan 0.000 0.490 -1 G N 1.027 109.826 108.800 -0.002 0.000 2.175 -1 G HA2 -0.175 3.826 3.960 0.068 0.000 0.244 -1 G HA3 -0.175 3.826 3.960 0.068 0.000 0.244 -1 G C 0.140 174.984 174.900 -0.093 0.000 0.982 -1 G CA 0.534 45.613 45.100 -0.034 0.000 0.641 -1 G HN 0.401 nan 8.290 nan 0.000 0.527 34 F N 3.887 123.532 119.950 -0.509 0.000 2.421 34 F HA 0.722 5.289 4.527 0.068 0.000 0.337 34 F C 0.003 175.444 175.800 -0.597 0.000 1.105 34 F CA -0.716 57.041 58.000 -0.405 0.000 1.049 34 F CB 1.544 40.431 39.000 -0.187 0.000 1.139 34 F HN 0.534 nan 8.300 nan 0.000 0.479 35 Y N 1.718 122.118 120.300 0.167 0.000 2.338 35 Y HA 0.590 5.181 4.550 0.068 0.000 0.333 35 Y C -0.675 175.286 175.900 0.102 0.000 0.968 35 Y CA -1.312 56.851 58.100 0.106 0.000 1.123 35 Y CB 1.759 40.257 38.460 0.062 0.000 1.165 35 Y HN 0.229 nan 8.280 nan 0.000 0.452 36 V N 3.466 123.508 119.914 0.213 0.000 2.350 36 V HA 0.781 4.942 4.120 0.068 0.000 0.285 36 V C -0.032 176.136 176.094 0.125 0.000 1.014 36 V CA -0.895 61.486 62.300 0.135 0.000 0.831 36 V CB 0.651 32.523 31.823 0.081 0.000 1.000 36 V HN 0.738 nan 8.190 nan 0.000 0.433 37 K N 1.945 122.412 120.400 0.113 0.000 2.258 37 K HA 0.865 5.226 4.320 0.068 0.000 0.236 37 K C -0.995 175.644 176.600 0.065 0.000 1.008 37 K CA -0.781 55.578 56.287 0.120 0.000 0.869 37 K CB 1.765 34.369 32.500 0.173 0.000 1.171 37 K HN 0.706 nan 8.250 nan 0.000 0.447 38 D N 0.431 120.884 120.400 0.089 0.000 2.452 38 D HA 0.363 5.043 4.640 0.068 0.000 0.226 38 D C -1.397 174.950 176.300 0.079 0.000 1.366 38 D CA 0.017 54.023 54.000 0.010 0.000 0.986 38 D CB 0.223 41.037 40.800 0.023 0.000 1.420 38 D HN 0.899 nan 8.370 nan 0.000 0.583 39 H N -1.096 117.981 119.070 0.011 0.000 3.037 39 H HA 0.795 5.392 4.556 0.067 0.000 0.336 39 H C -0.180 175.150 175.328 0.004 0.000 1.323 39 H CA -1.032 55.020 56.048 0.006 0.000 1.159 39 H CB 0.320 30.084 29.762 0.005 0.000 1.882 39 H HN 0.324 nan 8.280 nan 0.000 0.535 40 R N 1.051 121.634 120.500 0.137 0.000 2.679 40 R HA 0.232 4.612 4.340 0.068 0.000 0.269 40 R C 0.052 176.443 176.300 0.152 0.000 1.076 40 R CA -0.023 56.125 56.100 0.079 0.000 1.160 40 R CB -0.461 29.873 30.300 0.058 0.000 1.054 40 R HN 0.872 nan 8.270 nan 0.000 0.507 41 N N 0.466 119.207 118.700 0.070 0.000 2.405 41 N HA 0.268 5.049 4.740 0.068 0.000 0.260 41 N C 0.456 175.999 175.510 0.055 0.000 1.152 41 N CA 0.782 53.877 53.050 0.075 0.000 0.948 41 N CB 1.231 39.734 38.487 0.027 0.000 1.111 41 N HN 0.753 nan 8.380 nan 0.000 0.485 42 K N 1.916 122.354 120.400 0.062 0.000 2.402 42 K HA 0.454 4.815 4.320 0.068 0.000 0.203 42 K C 0.624 177.226 176.600 0.003 0.000 1.077 42 K CA 0.456 56.756 56.287 0.022 0.000 1.051 42 K CB -0.106 32.403 32.500 0.015 0.000 0.907 42 K HN 0.693 nan 8.250 nan 0.000 0.554 43 A N 2.065 124.893 122.820 0.013 0.000 2.444 43 A HA 0.581 4.942 4.320 0.068 0.000 0.287 43 A C 0.404 177.974 177.584 -0.024 0.000 1.195 43 A CA -0.275 51.763 52.037 0.002 0.000 0.858 43 A CB -0.815 18.199 19.000 0.022 0.000 1.117 43 A HN 0.564 nan 8.150 nan 0.000 0.521 44 M N 2.610 122.184 119.600 -0.044 0.000 2.243 44 M HA 0.184 4.705 4.480 0.068 0.000 0.341 44 M C 0.855 177.093 176.300 -0.102 0.000 1.130 44 M CA 0.216 55.462 55.300 -0.090 0.000 1.162 44 M CB 0.701 33.239 32.600 -0.103 0.000 1.497 44 M HN 0.668 nan 8.290 nan 0.000 0.456 45 I N 0.917 121.376 120.570 -0.184 0.000 2.296 45 I HA -0.125 4.086 4.170 0.068 0.000 0.242 45 I C 1.041 176.999 176.117 -0.265 0.000 1.087 45 I CA 0.689 61.862 61.300 -0.213 0.000 1.393 45 I CB -0.104 37.711 38.000 -0.308 0.000 1.093 45 I HN 0.686 nan 8.210 nan 0.000 0.421 46 N N 1.378 119.801 118.700 -0.462 0.000 2.408 46 N HA 0.158 4.939 4.740 0.068 0.000 0.257 46 N C 0.406 175.805 175.510 -0.185 0.000 1.064 46 N CA 0.218 53.041 53.050 -0.378 0.000 0.952 46 N CB 0.860 38.922 38.487 -0.709 0.000 1.093 46 N HN 0.140 nan 8.380 nan 0.000 0.490 47 L N 2.644 123.847 121.223 -0.033 0.000 2.307 47 L HA 0.087 4.468 4.340 0.068 0.000 0.211 47 L C 1.233 178.160 176.870 0.094 0.000 1.099 47 L CA 0.508 55.377 54.840 0.048 0.000 0.816 47 L CB -0.248 41.884 42.059 0.122 0.000 0.952 47 L HN 0.726 nan 8.230 nan 0.000 0.455 48 H N -2.159 116.894 119.070 -0.029 0.000 3.935 48 H HA 0.293 4.891 4.556 0.069 0.000 0.264 48 H C 0.477 175.808 175.328 0.005 0.000 1.148 48 H CA -0.407 55.636 56.048 -0.008 0.000 1.177 48 H CB 0.131 29.898 29.762 0.008 0.000 1.511 48 H HN 0.105 nan 8.280 nan 0.000 0.745 49 I N 3.841 124.094 120.570 -0.529 0.000 2.416 49 I HA 0.026 4.237 4.170 0.068 0.000 0.288 49 I C 0.403 176.464 176.117 -0.094 0.000 1.051 49 I CA 0.215 61.308 61.300 -0.345 0.000 1.375 49 I CB 0.970 38.734 38.000 -0.394 0.000 1.407 49 I HN 0.176 nan 8.210 nan 0.000 0.516 50 Q N 4.822 124.618 119.800 -0.007 0.000 2.423 50 Q HA -0.210 4.171 4.340 0.068 0.000 0.332 50 Q C 0.645 176.644 176.000 -0.002 0.000 1.355 50 Q CA 0.231 56.050 55.803 0.027 0.000 0.947 50 Q CB -0.489 28.289 28.738 0.067 0.000 1.189 50 Q HN 0.553 nan 8.270 nan 0.000 0.418 51 K N 0.640 121.033 120.400 -0.012 0.000 2.439 51 K HA -0.098 4.263 4.320 0.068 0.000 0.197 51 K C 1.154 177.743 176.600 -0.018 0.000 1.041 51 K CA 1.190 57.462 56.287 -0.026 0.000 0.970 51 K CB 0.123 32.610 32.500 -0.022 0.000 0.773 51 K HN 0.559 nan 8.250 nan 0.000 0.479 52 D N -0.552 119.845 120.400 -0.005 0.000 2.355 52 D HA -0.094 4.587 4.640 0.068 0.000 0.218 52 D C 0.304 176.599 176.300 -0.009 0.000 1.004 52 D CA 0.087 54.084 54.000 -0.005 0.000 0.880 52 D CB -0.327 40.475 40.800 0.003 0.000 0.911 52 D HN -0.129 nan 8.370 nan 0.000 0.528 53 N N 1.539 120.233 118.700 -0.011 0.000 2.437 53 N HA 0.128 4.909 4.740 0.068 0.000 0.259 53 N C -1.704 173.790 175.510 -0.027 0.000 0.983 53 N CA -1.907 51.134 53.050 -0.015 0.000 0.937 53 N CB 1.979 40.462 38.487 -0.007 0.000 1.122 53 N HN -0.185 nan 8.380 nan 0.000 0.499 54 P HA -0.012 nan 4.420 nan 0.000 0.229 54 P C -0.528 176.745 177.300 -0.044 0.000 1.160 54 P CA 0.835 63.913 63.100 -0.037 0.000 0.777 54 P CB 0.479 32.160 31.700 -0.031 0.000 0.814 55 K N 0.469 120.849 120.400 -0.034 0.000 2.690 55 K HA 0.328 4.688 4.320 0.068 0.000 0.264 55 K C -1.144 175.456 176.600 0.000 0.000 1.040 55 K CA -0.569 55.702 56.287 -0.026 0.000 0.946 55 K CB 0.967 33.452 32.500 -0.024 0.000 1.268 55 K HN -0.174 nan 8.250 nan 0.000 0.473 56 I N 4.816 125.418 120.570 0.052 0.000 2.322 56 I HA 0.184 4.395 4.170 0.068 0.000 0.292 56 I C -0.487 175.727 176.117 0.161 0.000 1.060 56 I CA -0.668 60.708 61.300 0.126 0.000 1.309 56 I CB 1.144 39.346 38.000 0.335 0.000 1.415 56 I HN 0.194 nan 8.210 nan 0.000 0.492 57 V N 5.943 125.841 119.914 -0.027 0.000 2.656 57 V HA 0.391 4.552 4.120 0.068 0.000 0.307 57 V C -0.691 175.232 176.094 -0.286 0.000 1.051 57 V CA -0.778 61.492 62.300 -0.050 0.000 0.893 57 V CB 1.886 33.673 31.823 -0.059 0.000 0.999 57 V HN 0.586 nan 8.190 nan 0.000 0.426 58 H N 1.839 120.819 119.070 -0.150 0.000 2.524 58 H HA 0.856 5.444 4.556 0.053 0.000 0.353 58 H C -0.102 174.943 175.328 -0.472 0.000 1.136 58 H CA -0.096 55.733 56.048 -0.365 0.000 1.193 58 H CB 1.952 31.491 29.762 -0.372 0.000 1.558 58 H HN 0.938 nan 8.280 nan 0.000 0.515 59 A N 3.054 125.521 122.820 -0.588 0.000 2.381 59 A HA 0.640 5.000 4.320 0.068 0.000 0.299 59 A C -1.669 175.543 177.584 -0.620 0.000 1.049 59 A CA -0.541 51.234 52.037 -0.437 0.000 0.715 59 A CB 0.501 19.360 19.000 -0.235 0.000 1.222 59 A HN 0.467 nan 8.150 nan 0.000 0.428 60 F N 0.959 120.895 119.950 -0.023 0.000 2.563 60 F HA 0.407 4.931 4.527 -0.005 0.000 0.316 60 F C -0.169 175.639 175.800 0.014 0.000 1.076 60 F CA -0.693 57.319 58.000 0.021 0.000 0.921 60 F CB 1.971 41.006 39.000 0.059 0.000 1.209 60 F HN 0.464 nan 8.300 nan 0.000 0.462 61 D N 3.740 124.269 120.400 0.216 0.000 2.312 61 D HA 0.121 4.802 4.640 0.068 0.000 0.252 61 D C 1.280 177.659 176.300 0.132 0.000 1.150 61 D CA 0.002 54.078 54.000 0.128 0.000 0.870 61 D CB 1.388 42.245 40.800 0.095 0.000 1.153 61 D HN 0.661 nan 8.370 nan 0.000 0.457 62 M N 0.868 120.525 119.600 0.095 0.000 2.213 62 M HA -0.133 4.388 4.480 0.068 0.000 0.263 62 M C 1.009 177.345 176.300 0.061 0.000 1.062 62 M CA 1.429 56.777 55.300 0.080 0.000 1.105 62 M CB -0.326 32.309 32.600 0.058 0.000 1.385 62 M HN 0.039 nan 8.290 nan 0.000 0.417 63 E N 1.572 121.804 120.200 0.053 0.000 2.153 63 E HA -0.138 4.253 4.350 0.068 0.000 0.194 63 E C 0.985 177.609 176.600 0.039 0.000 0.988 63 E CA 1.364 57.787 56.400 0.039 0.000 0.811 63 E CB -0.175 29.546 29.700 0.034 0.000 0.746 63 E HN 0.593 nan 8.360 nan 0.000 0.466 64 D N -0.391 120.043 120.400 0.056 0.000 2.342 64 D HA 0.099 4.780 4.640 0.068 0.000 0.221 64 D C 0.097 176.422 176.300 0.042 0.000 1.101 64 D CA 0.029 54.060 54.000 0.052 0.000 0.837 64 D CB 0.204 41.049 40.800 0.074 0.000 0.938 64 D HN 0.149 nan 8.370 nan 0.000 0.508 65 L N 0.036 121.281 121.223 0.038 0.000 2.456 65 L HA 0.387 4.768 4.340 0.068 0.000 0.257 65 L C 1.690 178.549 176.870 -0.018 0.000 1.162 65 L CA -0.601 54.242 54.840 0.005 0.000 0.808 65 L CB 0.647 42.722 42.059 0.027 0.000 1.136 65 L HN -0.058 nan 8.230 nan 0.000 0.466 66 G N -0.536 108.233 108.800 -0.052 0.000 2.624 66 G HA2 0.214 4.214 3.960 0.068 0.000 0.217 66 G HA3 0.214 4.214 3.960 0.068 0.000 0.217 66 G C 0.755 175.630 174.900 -0.042 0.000 1.506 66 G CA 0.526 45.594 45.100 -0.054 0.000 1.072 66 G HN 0.768 nan 8.290 nan 0.000 0.568 67 D N -1.277 119.094 120.400 -0.048 0.000 2.224 67 D HA 0.178 4.859 4.640 0.068 0.000 0.205 67 D C 1.052 177.326 176.300 -0.043 0.000 0.965 67 D CA 1.502 55.479 54.000 -0.038 0.000 0.852 67 D CB 0.039 40.816 40.800 -0.038 0.000 0.947 67 D HN 0.401 nan 8.370 nan 0.000 0.494 68 K N -1.450 118.910 120.400 -0.068 0.000 2.557 68 K HA 0.607 4.968 4.320 0.068 0.000 0.261 68 K C -2.104 174.412 176.600 -0.140 0.000 0.932 68 K CA -0.425 55.813 56.287 -0.081 0.000 0.829 68 K CB 2.349 34.802 32.500 -0.079 0.000 1.358 68 K HN 0.300 nan 8.250 nan 0.000 0.430 69 A N 2.276 124.999 122.820 -0.162 0.000 2.475 69 A HA 0.699 5.060 4.320 0.068 0.000 0.301 69 A C -1.565 175.781 177.584 -0.396 0.000 1.059 69 A CA -0.660 51.169 52.037 -0.346 0.000 0.710 69 A CB 1.876 20.608 19.000 -0.446 0.000 1.288 69 A HN 0.296 nan 8.150 nan 0.000 0.408 70 V N 2.199 121.831 119.914 -0.471 0.000 2.443 70 V HA 0.424 4.584 4.120 0.068 0.000 0.293 70 V C -1.459 174.404 176.094 -0.384 0.000 1.021 70 V CA -0.406 61.712 62.300 -0.304 0.000 0.848 70 V CB 0.767 32.507 31.823 -0.138 0.000 0.998 70 V HN 0.750 nan 8.190 nan 0.000 0.424 71 Y N 2.390 122.643 120.300 -0.078 0.000 2.360 71 Y HA 0.477 5.077 4.550 0.083 0.000 0.337 71 Y C 0.655 176.427 175.900 -0.213 0.000 1.039 71 Y CA -0.560 57.413 58.100 -0.211 0.000 1.109 71 Y CB 1.494 39.808 38.460 -0.245 0.000 1.201 71 Y HN 0.701 nan 8.280 nan 0.000 0.458 72 C N 4.774 123.967 119.300 -0.177 0.000 2.629 72 C HA 0.264 4.765 4.460 0.068 0.000 0.410 72 C C 1.148 176.060 174.990 -0.130 0.000 1.339 72 C CA -0.398 58.552 59.018 -0.113 0.000 1.810 72 C CB -0.572 27.132 27.740 -0.059 0.000 2.549 72 C HN 0.981 nan 8.230 nan 0.000 0.589 73 R N 3.521 124.002 120.500 -0.032 0.000 2.509 73 R HA 0.132 4.513 4.340 0.068 0.000 0.300 73 R C 1.199 177.564 176.300 0.109 0.000 0.985 73 R CA 0.345 56.452 56.100 0.012 0.000 1.092 73 R CB -0.047 30.280 30.300 0.045 0.000 1.237 73 R HN 0.953 nan 8.270 nan 0.000 0.546 74 C N -2.936 116.418 119.300 0.091 0.000 3.230 74 C HA 0.263 4.764 4.460 0.068 0.000 0.300 74 C C 0.318 175.451 174.990 0.237 0.000 1.292 74 C CA -0.742 58.355 59.018 0.131 0.000 1.707 74 C CB -0.730 27.045 27.740 0.057 0.000 2.181 74 C HN 0.727 nan 8.230 nan 0.000 0.655 75 W N 1.060 122.382 121.300 0.038 0.000 3.834 75 W HA -0.173 4.529 4.660 0.070 0.000 0.320 75 W C 1.312 177.784 176.519 -0.079 0.000 1.201 75 W CA 0.809 58.023 57.345 -0.219 0.000 0.701 75 W CB -1.906 27.355 29.460 -0.332 0.000 2.264 75 W HN 0.359 nan 8.180 nan 0.000 1.413 76 R N -0.461 120.150 120.500 0.184 0.000 2.373 76 R HA 0.188 4.568 4.340 0.068 0.000 0.221 76 R C 1.164 177.590 176.300 0.209 0.000 0.893 76 R CA 0.539 56.761 56.100 0.204 0.000 1.049 76 R CB 0.239 30.623 30.300 0.141 0.000 1.119 76 R HN 0.101 nan 8.270 nan 0.000 0.535 77 S N 1.613 117.447 115.700 0.222 0.000 2.549 77 S HA 0.020 4.531 4.470 0.068 0.000 0.286 77 S C 1.100 175.835 174.600 0.226 0.000 1.314 77 S CA -0.110 58.211 58.200 0.202 0.000 1.062 77 S CB 0.632 63.959 63.200 0.212 0.000 0.865 77 S HN -0.037 nan 8.310 nan 0.000 0.498 78 K N 3.033 123.529 120.400 0.160 0.000 2.525 78 K HA 0.119 4.480 4.320 0.068 0.000 0.192 78 K C 0.445 177.146 176.600 0.168 0.000 1.029 78 K CA 0.575 56.956 56.287 0.156 0.000 1.029 78 K CB 0.084 32.638 32.500 0.090 0.000 0.814 78 K HN 0.500 nan 8.250 nan 0.000 0.503 79 K N 0.151 120.657 120.400 0.176 0.000 2.537 79 K HA 0.135 4.496 4.320 0.068 0.000 0.206 79 K C -0.127 176.591 176.600 0.196 0.000 1.041 79 K CA -0.596 55.805 56.287 0.190 0.000 1.090 79 K CB -0.173 32.423 32.500 0.159 0.000 0.833 79 K HN -0.044 nan 8.250 nan 0.000 0.493 80 F N 4.527 124.484 119.950 0.013 0.000 2.629 80 F HA -0.036 4.537 4.527 0.078 0.000 0.377 80 F C -0.966 174.694 175.800 -0.234 0.000 1.101 80 F CA -1.092 56.817 58.000 -0.151 0.000 1.301 80 F CB 0.824 39.736 39.000 -0.147 0.000 1.062 80 F HN 0.041 nan 8.300 nan 0.000 0.583 81 P HA 0.021 nan 4.420 nan 0.000 0.255 81 P C -0.734 175.808 177.300 -1.264 0.000 1.301 81 P CA 0.393 62.294 63.100 -1.998 0.000 0.817 81 P CB -0.307 30.255 31.700 -1.897 0.000 1.259 82 F N 0.292 119.988 119.950 -0.424 0.000 2.399 82 F HA 0.266 4.827 4.527 0.057 0.000 0.334 82 F C 1.249 176.935 175.800 -0.190 0.000 1.097 82 F CA -1.249 56.558 58.000 -0.322 0.000 1.076 82 F CB 0.335 39.165 39.000 -0.284 0.000 1.162 82 F HN -0.116 nan 8.300 nan 0.000 0.495 83 C N 3.760 123.068 119.300 0.014 0.000 2.629 83 C HA 0.216 4.716 4.460 0.068 0.000 0.410 83 C C 0.944 175.975 174.990 0.068 0.000 1.339 83 C CA -0.343 58.715 59.018 0.067 0.000 1.810 83 C CB -1.236 26.553 27.740 0.081 0.000 2.549 83 C HN 0.930 nan 8.230 nan 0.000 0.589 84 D N 2.178 122.621 120.400 0.073 0.000 2.469 84 D HA 0.212 4.893 4.640 0.068 0.000 0.215 84 D C 1.200 177.486 176.300 -0.023 0.000 1.154 84 D CA 0.572 54.589 54.000 0.029 0.000 0.832 84 D CB -0.202 40.622 40.800 0.040 0.000 1.008 84 D HN 1.165 nan 8.370 nan 0.000 0.506 85 G N 0.018 108.776 108.800 -0.070 0.000 2.175 85 G HA2 -0.279 3.722 3.960 0.068 0.000 0.244 85 G HA3 -0.279 3.722 3.960 0.068 0.000 0.244 85 G C 1.240 175.888 174.900 -0.419 0.000 0.982 85 G CA 0.341 45.241 45.100 -0.334 0.000 0.641 85 G HN 0.758 nan 8.290 nan 0.000 0.527 86 A N 0.866 123.581 122.820 -0.175 0.000 2.070 86 A HA 0.027 4.388 4.320 0.068 0.000 0.220 86 A C 1.960 179.529 177.584 -0.025 0.000 1.159 86 A CA 2.075 54.076 52.037 -0.061 0.000 0.656 86 A CB -0.855 18.174 19.000 0.048 0.000 0.800 86 A HN 1.175 nan 8.150 nan 0.000 0.453 87 H N -1.221 117.909 119.070 0.100 0.000 2.422 87 H HA -0.108 4.489 4.556 0.068 0.000 0.298 87 H C 1.689 177.105 175.328 0.146 0.000 1.098 87 H CA 1.626 57.755 56.048 0.136 0.000 1.315 87 H CB -1.112 28.713 29.762 0.105 0.000 1.382 87 H HN 0.353 nan 8.280 nan 0.000 0.523 88 T N 1.466 115.961 114.554 -0.097 0.000 2.652 88 T HA -0.165 4.225 4.350 0.068 0.000 0.267 88 T C 1.983 176.711 174.700 0.047 0.000 1.039 88 T CA 1.822 63.936 62.100 0.022 0.000 1.153 88 T CB -0.125 68.700 68.868 -0.071 0.000 0.863 88 T HN 0.406 nan 8.240 nan 0.000 0.428 89 K N 0.008 120.424 120.400 0.027 0.000 2.032 89 K HA -0.242 4.118 4.320 0.068 0.000 0.209 89 K C 2.302 178.946 176.600 0.074 0.000 1.048 89 K CA 1.860 58.171 56.287 0.041 0.000 0.927 89 K CB -0.226 32.295 32.500 0.035 0.000 0.712 89 K HN 0.503 nan 8.250 nan 0.000 0.441 90 H N 0.693 119.795 119.070 0.052 0.000 2.319 90 H HA -0.069 4.528 4.556 0.070 0.000 0.299 90 H C 1.732 177.102 175.328 0.069 0.000 1.092 90 H CA 2.311 58.402 56.048 0.071 0.000 1.302 90 H CB -0.096 29.729 29.762 0.105 0.000 1.373 90 H HN 0.287 nan 8.280 nan 0.000 0.497 91 N N 0.204 118.894 118.700 -0.016 0.000 2.166 91 N HA -0.141 4.640 4.740 0.068 0.000 0.186 91 N C 1.930 177.389 175.510 -0.084 0.000 1.019 91 N CA 1.363 54.372 53.050 -0.069 0.000 0.856 91 N CB -0.314 38.228 38.487 0.092 0.000 0.993 91 N HN 0.512 nan 8.380 nan 0.000 0.426 92 E N 1.371 121.548 120.200 -0.038 0.000 2.072 92 E HA -0.083 4.308 4.350 0.068 0.000 0.191 92 E C 1.501 178.068 176.600 -0.055 0.000 0.985 92 E CA 1.204 57.586 56.400 -0.031 0.000 0.801 92 E CB -0.045 29.650 29.700 -0.009 0.000 0.750 92 E HN 0.396 nan 8.360 nan 0.000 0.452 93 E N -1.013 119.144 120.200 -0.072 0.000 2.152 93 E HA -0.092 4.299 4.350 0.068 0.000 0.192 93 E C 1.591 178.133 176.600 -0.097 0.000 0.983 93 E CA 1.563 57.923 56.400 -0.067 0.000 0.818 93 E CB 0.069 29.745 29.700 -0.040 0.000 0.758 93 E HN 0.449 nan 8.360 nan 0.000 0.467 94 T N -4.181 110.261 114.554 -0.187 0.000 3.001 94 T HA 0.288 4.679 4.350 0.068 0.000 0.251 94 T C 1.458 176.085 174.700 -0.122 0.000 1.040 94 T CA 0.387 62.381 62.100 -0.177 0.000 0.985 94 T CB 0.947 69.633 68.868 -0.303 0.000 1.011 94 T HN 0.214 nan 8.240 nan 0.000 0.509 95 G N 1.277 110.010 108.800 -0.112 0.000 2.143 95 G HA2 -0.215 3.786 3.960 0.068 0.000 0.249 95 G HA3 -0.215 3.786 3.960 0.068 0.000 0.249 95 G C -0.183 174.692 174.900 -0.041 0.000 0.981 95 G CA 0.189 45.255 45.100 -0.057 0.000 0.665 95 G HN 0.680 nan 8.290 nan 0.000 0.528 96 D N 0.353 120.708 120.400 -0.075 0.000 2.433 96 D HA 0.461 5.141 4.640 0.068 0.000 0.255 96 D C 1.147 177.478 176.300 0.052 0.000 1.226 96 D CA 0.007 54.013 54.000 0.010 0.000 1.015 96 D CB 0.414 41.251 40.800 0.061 0.000 1.091 96 D HN 0.292 nan 8.370 nan 0.000 0.527 97 N N -0.111 118.645 118.700 0.092 0.000 2.547 97 N HA 0.074 4.855 4.740 0.068 0.000 0.285 97 N C -0.703 174.858 175.510 0.085 0.000 1.600 97 N CA -0.423 52.674 53.050 0.079 0.000 0.872 97 N CB -0.405 38.113 38.487 0.052 0.000 1.412 97 N HN 0.112 nan 8.380 nan 0.000 0.489 98 V N -2.178 117.816 119.914 0.133 0.000 2.785 98 V HA 1.026 5.187 4.120 0.068 0.000 0.300 98 V C 0.680 176.771 176.094 -0.006 0.000 1.062 98 V CA -0.127 62.227 62.300 0.091 0.000 1.029 98 V CB 1.052 32.954 31.823 0.132 0.000 1.024 98 V HN 0.319 nan 8.190 nan 0.000 0.477 99 G N 2.543 111.286 108.800 -0.095 0.000 2.687 99 G HA2 0.769 4.770 3.960 0.068 0.000 0.291 99 G HA3 0.769 4.770 3.960 0.068 0.000 0.291 99 G C -3.249 171.529 174.900 -0.204 0.000 1.420 99 G CA -1.053 43.862 45.100 -0.309 0.000 0.796 99 G HN 0.728 nan 8.290 nan 0.000 0.485 100 P HA 0.533 nan 4.420 nan 0.000 0.282 100 P C -1.108 176.172 177.300 -0.033 0.000 1.287 100 P CA -0.608 62.434 63.100 -0.096 0.000 0.792 100 P CB 1.752 33.406 31.700 -0.076 0.000 1.163 101 L N 0.483 121.720 121.223 0.024 0.000 2.313 101 L HA 0.492 4.873 4.340 0.068 0.000 0.283 101 L C -0.697 176.234 176.870 0.101 0.000 1.013 101 L CA -0.539 54.341 54.840 0.065 0.000 0.816 101 L CB 0.446 42.557 42.059 0.088 0.000 1.236 101 L HN 0.172 nan 8.230 nan 0.000 0.419 102 I N 6.110 126.717 120.570 0.063 0.000 2.354 102 I HA 0.395 4.606 4.170 0.068 0.000 0.292 102 I C -0.650 175.512 176.117 0.075 0.000 0.989 102 I CA -0.564 60.761 61.300 0.042 0.000 1.188 102 I CB 1.495 39.498 38.000 0.004 0.000 1.342 102 I HN 0.397 nan 8.210 nan 0.000 0.457 103 I N 7.102 127.731 120.570 0.099 0.000 2.362 103 I HA 0.421 4.632 4.170 0.068 0.000 0.289 103 I C -0.062 176.080 176.117 0.042 0.000 0.994 103 I CA -0.477 60.882 61.300 0.099 0.000 1.158 103 I CB 1.350 39.462 38.000 0.187 0.000 1.315 103 I HN 0.701 nan 8.210 nan 0.000 0.451 104 K N 0.000 120.416 120.400 0.026 0.000 2.780 104 K HA 0.000 4.361 4.320 0.068 0.000 0.191 104 K CA 0.000 56.291 56.287 0.006 0.000 0.838 104 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543