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_A DATA FIRST_RESID -1 DATA SEQUENCE GMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXRFYVKD HRNKAMINLH DATA SEQUENCE IQKDNPKIVH AFDMEDLGDK AVYCRCWRSK KFPFCDGAHT KHNEETGDNV DATA SEQUENCE GPLIIKKKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 -1 G C 0.000 174.882 174.900 -0.031 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 34 F N 2.426 122.442 119.950 0.111 0.000 2.520 34 F HA 0.894 5.425 4.527 0.007 0.000 0.322 34 F C 0.196 176.111 175.800 0.192 0.000 1.103 34 F CA -0.811 57.238 58.000 0.082 0.000 0.926 34 F CB 2.296 41.315 39.000 0.031 0.000 1.154 34 F HN 0.836 nan 8.300 nan 0.000 0.453 35 Y N -0.260 120.135 120.300 0.160 0.000 2.670 35 Y HA 0.899 5.453 4.550 0.008 0.000 0.334 35 Y C -2.063 173.885 175.900 0.080 0.000 1.185 35 Y CA -1.720 56.438 58.100 0.098 0.000 1.053 35 Y CB 1.097 39.587 38.460 0.050 0.000 1.298 35 Y HN 0.353 nan 8.280 nan 0.000 0.459 36 V N 0.664 120.675 119.914 0.161 0.000 2.971 36 V HA 0.854 4.979 4.120 0.007 0.000 0.309 36 V C -0.863 175.282 176.094 0.085 0.000 1.130 36 V CA -0.618 61.710 62.300 0.046 0.000 0.964 36 V CB 1.566 33.409 31.823 0.033 0.000 1.029 36 V HN 1.116 nan 8.190 nan 0.000 0.427 37 K N 0.834 121.243 120.400 0.015 0.000 2.323 37 K HA 0.684 5.008 4.320 0.007 0.000 0.259 37 K C -0.911 175.563 176.600 -0.211 0.000 0.947 37 K CA -0.700 55.533 56.287 -0.091 0.000 0.819 37 K CB 1.508 33.961 32.500 -0.078 0.000 1.109 37 K HN 0.751 nan 8.250 nan 0.000 0.429 38 D N 1.056 121.308 120.400 -0.247 0.000 2.373 38 D HA 0.206 4.851 4.640 0.007 0.000 0.227 38 D C -0.061 176.082 176.300 -0.262 0.000 1.091 38 D CA -0.278 53.619 54.000 -0.172 0.000 0.840 38 D CB 0.560 41.315 40.800 -0.076 0.000 1.060 38 D HN 0.628 nan 8.370 nan 0.000 0.502 39 H N 2.915 122.000 119.070 0.025 0.000 2.586 39 H HA 0.181 4.742 4.556 0.009 0.000 0.273 39 H C 0.268 175.609 175.328 0.023 0.000 0.997 39 H CA -0.154 55.908 56.048 0.025 0.000 1.177 39 H CB 0.666 30.444 29.762 0.027 0.000 1.471 39 H HN 0.179 nan 8.280 nan 0.000 0.538 40 R N 2.517 123.073 120.500 0.092 0.000 2.623 40 R HA 0.056 4.400 4.340 0.007 0.000 0.271 40 R C 0.143 176.471 176.300 0.047 0.000 1.043 40 R CA 0.321 56.458 56.100 0.061 0.000 1.083 40 R CB 0.254 30.575 30.300 0.035 0.000 0.974 40 R HN 0.454 nan 8.270 nan 0.000 0.436 41 N N -0.948 117.776 118.700 0.040 0.000 2.825 41 N HA 0.340 5.084 4.740 0.007 0.000 0.253 41 N C -1.018 174.499 175.510 0.012 0.000 1.426 41 N CA -0.978 52.088 53.050 0.026 0.000 0.851 41 N CB 1.219 39.728 38.487 0.036 0.000 1.470 41 N HN 0.345 nan 8.380 nan 0.000 0.517 42 K N -0.868 119.533 120.400 0.002 0.000 2.618 42 K HA 0.773 5.097 4.320 0.007 0.000 0.207 42 K C 0.324 176.911 176.600 -0.021 0.000 1.058 42 K CA -0.085 56.195 56.287 -0.012 0.000 1.086 42 K CB -0.210 nan 32.500 nan 0.000 0.827 42 K HN 0.928 nan 8.250 nan 0.000 0.481 43 A N 0.784 123.594 122.820 -0.017 0.000 2.386 43 A HA 0.687 5.011 4.320 0.007 0.000 0.248 43 A C 0.636 178.185 177.584 -0.058 0.000 1.082 43 A CA -0.411 51.609 52.037 -0.030 0.000 0.789 43 A CB -0.159 18.834 19.000 -0.012 0.000 1.025 43 A HN 0.598 nan 8.150 nan 0.000 0.490 44 M N 1.649 121.198 119.600 -0.085 0.000 2.252 44 M HA 0.083 4.568 4.480 0.007 0.000 0.333 44 M C 0.699 176.911 176.300 -0.147 0.000 1.111 44 M CA 0.450 55.670 55.300 -0.134 0.000 1.140 44 M CB 0.256 32.762 32.600 -0.157 0.000 1.538 44 M HN 0.665 nan 8.290 nan 0.000 0.448 45 I N 1.019 121.464 120.570 -0.209 0.000 2.339 45 I HA -0.126 4.049 4.170 0.007 0.000 0.245 45 I C 1.055 177.020 176.117 -0.252 0.000 1.096 45 I CA 0.685 61.856 61.300 -0.215 0.000 1.408 45 I CB -0.146 37.694 38.000 -0.267 0.000 1.092 45 I HN 0.693 nan 8.210 nan 0.000 0.423 46 N N 1.328 119.781 118.700 -0.413 0.000 2.420 46 N HA 0.180 4.924 4.740 0.007 0.000 0.249 46 N C 0.424 175.780 175.510 -0.256 0.000 1.033 46 N CA 0.158 53.014 53.050 -0.323 0.000 0.944 46 N CB 0.937 39.090 38.487 -0.557 0.000 1.113 46 N HN 0.121 nan 8.380 nan 0.000 0.502 47 L N 2.546 123.610 121.223 -0.266 0.000 2.202 47 L HA 0.093 4.437 4.340 0.007 0.000 0.205 47 L C 0.699 177.258 176.870 -0.519 0.000 1.083 47 L CA 0.807 55.354 54.840 -0.487 0.000 0.790 47 L CB -0.125 41.483 42.059 -0.752 0.000 0.942 47 L HN 0.691 nan 8.230 nan 0.000 0.452 48 H N -2.131 116.931 119.070 -0.012 0.000 3.622 48 H HA 0.340 4.900 4.556 0.007 0.000 0.259 48 H C 0.136 175.470 175.328 0.009 0.000 1.145 48 H CA -0.463 55.586 56.048 0.002 0.000 1.178 48 H CB 1.195 30.968 29.762 0.017 0.000 1.542 48 H HN 0.022 nan 8.280 nan 0.000 0.586 49 I N 2.498 123.124 120.570 0.092 0.000 2.352 49 I HA -0.038 4.137 4.170 0.007 0.000 0.290 49 I C 0.114 176.278 176.117 0.078 0.000 1.036 49 I CA -0.070 61.279 61.300 0.082 0.000 1.336 49 I CB 1.127 39.135 38.000 0.012 0.000 1.407 49 I HN 0.127 nan 8.210 nan 0.000 0.497 50 Q N 4.369 124.225 119.800 0.093 0.000 2.426 50 Q HA -0.173 4.172 4.340 0.007 0.000 0.359 50 Q C 0.933 176.964 176.000 0.051 0.000 1.381 50 Q CA 0.447 56.300 55.803 0.084 0.000 1.060 50 Q CB -1.556 27.255 28.738 0.121 0.000 1.253 50 Q HN 0.586 nan 8.270 nan 0.000 0.363 51 K N 0.714 121.136 120.400 0.037 0.000 2.439 51 K HA -0.084 4.240 4.320 0.007 0.000 0.197 51 K C 1.471 178.074 176.600 0.006 0.000 1.041 51 K CA 1.129 57.422 56.287 0.010 0.000 0.970 51 K CB -0.007 32.500 32.500 0.013 0.000 0.773 51 K HN 0.864 nan 8.250 nan 0.000 0.479 52 D N -0.462 119.948 120.400 0.017 0.000 2.363 52 D HA -0.107 4.538 4.640 0.007 0.000 0.220 52 D C 0.247 176.551 176.300 0.007 0.000 0.994 52 D CA 0.143 54.150 54.000 0.011 0.000 0.890 52 D CB -0.329 40.481 40.800 0.017 0.000 0.906 52 D HN -0.126 nan 8.370 nan 0.000 0.530 53 N N 1.430 120.137 118.700 0.010 0.000 2.426 53 N HA 0.137 4.882 4.740 0.007 0.000 0.257 53 N C -1.738 173.766 175.510 -0.011 0.000 1.002 53 N CA -1.841 51.212 53.050 0.005 0.000 0.942 53 N CB 1.826 40.326 38.487 0.021 0.000 1.112 53 N HN -0.205 nan 8.380 nan 0.000 0.499 54 P HA -0.011 nan 4.420 nan 0.000 0.223 54 P C -0.535 176.742 177.300 -0.038 0.000 1.151 54 P CA 0.969 64.052 63.100 -0.030 0.000 0.787 54 P CB 0.398 32.083 31.700 -0.025 0.000 0.788 55 K N 0.137 120.521 120.400 -0.026 0.000 2.619 55 K HA 0.345 4.670 4.320 0.007 0.000 0.251 55 K C -1.219 175.388 176.600 0.012 0.000 0.987 55 K CA -0.514 55.760 56.287 -0.023 0.000 0.844 55 K CB 1.061 33.547 32.500 -0.022 0.000 1.237 55 K HN -0.203 nan 8.250 nan 0.000 0.447 56 I N 4.981 125.591 120.570 0.068 0.000 2.322 56 I HA 0.203 4.377 4.170 0.007 0.000 0.292 56 I C -0.529 175.722 176.117 0.223 0.000 1.060 56 I CA -0.689 60.715 61.300 0.174 0.000 1.309 56 I CB 1.094 39.337 38.000 0.404 0.000 1.415 56 I HN 0.201 nan 8.210 nan 0.000 0.492 57 V N 5.829 125.752 119.914 0.016 0.000 2.680 57 V HA 0.425 4.549 4.120 0.007 0.000 0.309 57 V C -0.665 175.276 176.094 -0.255 0.000 1.052 57 V CA -0.784 61.512 62.300 -0.007 0.000 0.908 57 V CB 1.954 33.756 31.823 -0.035 0.000 1.001 57 V HN 0.592 nan 8.190 nan 0.000 0.431 58 H N 1.454 120.477 119.070 -0.079 0.000 2.679 58 H HA 0.874 5.435 4.556 0.009 0.000 0.367 58 H C -0.181 174.946 175.328 -0.336 0.000 1.162 58 H CA -0.143 55.749 56.048 -0.259 0.000 1.181 58 H CB 2.000 31.601 29.762 -0.269 0.000 1.693 58 H HN 0.948 nan 8.280 nan 0.000 0.538 59 A N 2.638 125.188 122.820 -0.450 0.000 2.402 59 A HA 0.628 4.952 4.320 0.007 0.000 0.291 59 A C -1.698 175.551 177.584 -0.559 0.000 1.051 59 A CA -0.514 51.312 52.037 -0.353 0.000 0.716 59 A CB 0.466 19.343 19.000 -0.205 0.000 1.223 59 A HN 0.463 nan 8.150 nan 0.000 0.425 60 F N 0.849 120.780 119.950 -0.032 0.000 2.577 60 F HA 0.479 5.016 4.527 0.017 0.000 0.318 60 F C -0.208 175.603 175.800 0.019 0.000 1.065 60 F CA -0.584 57.425 58.000 0.015 0.000 0.929 60 F CB 2.027 41.056 39.000 0.049 0.000 1.237 60 F HN 0.446 nan 8.300 nan 0.000 0.468 61 D N 1.786 122.323 120.400 0.228 0.000 2.225 61 D HA 0.341 4.986 4.640 0.007 0.000 0.248 61 D C 1.258 177.642 176.300 0.140 0.000 1.096 61 D CA -0.000 54.083 54.000 0.138 0.000 0.863 61 D CB 1.604 42.463 40.800 0.097 0.000 1.156 61 D HN 0.659 nan 8.370 nan 0.000 0.450 62 M N 2.317 121.977 119.600 0.100 0.000 2.108 62 M HA -0.187 4.298 4.480 0.007 0.000 0.261 62 M C 1.840 178.178 176.300 0.064 0.000 1.066 62 M CA 1.975 57.323 55.300 0.080 0.000 1.107 62 M CB -1.245 31.389 32.600 0.057 0.000 1.356 62 M HN 0.381 nan 8.290 nan 0.000 0.406 63 E N 0.993 121.226 120.200 0.056 0.000 2.331 63 E HA -0.116 4.238 4.350 0.007 0.000 0.199 63 E C 0.919 177.546 176.600 0.045 0.000 1.008 63 E CA 1.391 57.817 56.400 0.043 0.000 0.843 63 E CB -0.147 29.575 29.700 0.038 0.000 0.761 63 E HN 0.811 nan 8.360 nan 0.000 0.507 64 D N -0.579 119.860 120.400 0.064 0.000 2.440 64 D HA 0.115 4.759 4.640 0.007 0.000 0.216 64 D C 0.084 176.419 176.300 0.059 0.000 1.150 64 D CA -0.036 54.002 54.000 0.065 0.000 0.832 64 D CB 0.406 41.260 40.800 0.090 0.000 0.992 64 D HN 0.147 nan 8.370 nan 0.000 0.502 65 L N 0.282 121.534 121.223 0.049 0.000 2.421 65 L HA 0.435 4.780 4.340 0.007 0.000 0.263 65 L C 1.593 178.456 176.870 -0.012 0.000 1.122 65 L CA -0.559 54.291 54.840 0.017 0.000 0.804 65 L CB 1.079 43.155 42.059 0.028 0.000 1.150 65 L HN -0.050 nan 8.230 nan 0.000 0.457 66 G N -0.333 108.439 108.800 -0.045 0.000 2.783 66 G HA2 0.022 3.987 3.960 0.007 0.000 0.182 66 G HA3 0.022 3.987 3.960 0.007 0.000 0.182 66 G C 0.387 175.258 174.900 -0.048 0.000 1.516 66 G CA -0.113 44.954 45.100 -0.054 0.000 1.079 66 G HN 0.683 nan 8.290 nan 0.000 0.573 67 D N -0.472 119.894 120.400 -0.056 0.000 2.183 67 D HA 0.039 4.684 4.640 0.007 0.000 0.203 67 D C 0.806 177.072 176.300 -0.056 0.000 0.969 67 D CA 1.166 55.137 54.000 -0.048 0.000 0.842 67 D CB 0.372 41.144 40.800 -0.047 0.000 0.957 67 D HN 0.248 nan 8.370 nan 0.000 0.484 68 K N -0.333 120.016 120.400 -0.084 0.000 2.561 68 K HA 0.534 4.859 4.320 0.007 0.000 0.254 68 K C -1.995 174.505 176.600 -0.166 0.000 0.942 68 K CA -0.543 55.683 56.287 -0.102 0.000 0.818 68 K CB 2.267 34.713 32.500 -0.091 0.000 1.306 68 K HN -0.113 nan 8.250 nan 0.000 0.435 69 A N 3.081 125.771 122.820 -0.218 0.000 2.318 69 A HA 0.619 4.943 4.320 0.007 0.000 0.317 69 A C -1.189 176.068 177.584 -0.545 0.000 1.159 69 A CA -0.669 51.111 52.037 -0.429 0.000 0.799 69 A CB 1.416 20.090 19.000 -0.544 0.000 1.194 69 A HN 0.346 nan 8.150 nan 0.000 0.479 70 V N 3.531 123.162 119.914 -0.472 0.000 2.313 70 V HA 0.319 4.444 4.120 0.007 0.000 0.278 70 V C -1.219 174.663 176.094 -0.352 0.000 1.017 70 V CA -0.402 61.707 62.300 -0.318 0.000 0.823 70 V CB 0.072 31.809 31.823 -0.144 0.000 1.010 70 V HN 0.733 nan 8.190 nan 0.000 0.443 71 Y N 2.555 122.773 120.300 -0.138 0.000 2.323 71 Y HA 0.452 4.992 4.550 -0.016 0.000 0.331 71 Y C 0.727 176.460 175.900 -0.278 0.000 1.092 71 Y CA -0.676 57.238 58.100 -0.310 0.000 1.150 71 Y CB 1.325 39.578 38.460 -0.345 0.000 1.200 71 Y HN 0.680 nan 8.280 nan 0.000 0.472 72 C N 4.716 123.875 119.300 -0.236 0.000 2.585 72 C HA 0.322 4.786 4.460 0.007 0.000 0.406 72 C C 1.105 175.988 174.990 -0.178 0.000 1.312 72 C CA -0.436 58.481 59.018 -0.167 0.000 1.924 72 C CB -0.461 27.198 27.740 -0.134 0.000 2.578 72 C HN 0.998 nan 8.230 nan 0.000 0.580 73 R N 3.273 123.734 120.500 -0.065 0.000 2.565 73 R HA 0.144 4.488 4.340 0.007 0.000 0.347 73 R C 1.123 177.479 176.300 0.093 0.000 1.010 73 R CA 0.354 56.451 56.100 -0.005 0.000 1.126 73 R CB -0.006 30.312 30.300 0.030 0.000 1.331 73 R HN 0.949 nan 8.270 nan 0.000 0.552 74 C N -2.864 116.478 119.300 0.070 0.000 3.230 74 C HA 0.268 4.733 4.460 0.007 0.000 0.300 74 C C 0.280 175.405 174.990 0.225 0.000 1.292 74 C CA -0.743 58.349 59.018 0.123 0.000 1.707 74 C CB -0.754 27.029 27.740 0.071 0.000 2.181 74 C HN 0.709 nan 8.230 nan 0.000 0.655 75 W N 1.367 122.708 121.300 0.068 0.000 4.435 75 W HA -0.172 4.496 4.660 0.014 0.000 0.351 75 W C 1.239 177.701 176.519 -0.094 0.000 1.319 75 W CA 0.776 58.034 57.345 -0.145 0.000 0.791 75 W CB -1.953 27.356 29.460 -0.253 0.000 2.419 75 W HN 0.390 nan 8.180 nan 0.000 1.406 76 R N -0.712 119.869 120.500 0.135 0.000 2.419 76 R HA 0.180 4.524 4.340 0.007 0.000 0.235 76 R C 1.125 177.506 176.300 0.135 0.000 0.899 76 R CA 0.438 56.613 56.100 0.124 0.000 1.048 76 R CB 0.295 30.660 30.300 0.109 0.000 1.182 76 R HN 0.097 nan 8.270 nan 0.000 0.544 77 S N 1.712 117.515 115.700 0.172 0.000 2.552 77 S HA 0.017 4.491 4.470 0.007 0.000 0.289 77 S C 1.171 175.873 174.600 0.169 0.000 1.304 77 S CA -0.044 58.254 58.200 0.165 0.000 1.063 77 S CB 0.652 63.963 63.200 0.184 0.000 0.848 77 S HN 0.023 nan 8.310 nan 0.000 0.499 78 K N 2.870 123.345 120.400 0.124 0.000 2.432 78 K HA 0.025 4.349 4.320 0.007 0.000 0.196 78 K C 0.829 177.509 176.600 0.133 0.000 1.038 78 K CA 0.396 56.752 56.287 0.116 0.000 0.986 78 K CB 0.030 32.576 32.500 0.077 0.000 0.782 78 K HN 0.400 nan 8.250 nan 0.000 0.485 79 K N 0.384 120.871 120.400 0.145 0.000 2.514 79 K HA 0.163 4.488 4.320 0.007 0.000 0.207 79 K C -0.217 176.496 176.600 0.188 0.000 1.035 79 K CA -0.613 55.772 56.287 0.163 0.000 1.113 79 K CB -0.834 31.744 32.500 0.129 0.000 0.846 79 K HN 0.127 nan 8.250 nan 0.000 0.491 80 F N 3.491 123.456 119.950 0.026 0.000 2.623 80 F HA 0.024 4.560 4.527 0.016 0.000 0.386 80 F C -0.798 174.929 175.800 -0.120 0.000 1.068 80 F CA -1.459 56.482 58.000 -0.098 0.000 1.265 80 F CB 0.929 39.869 39.000 -0.100 0.000 1.026 80 F HN 0.119 nan 8.300 nan 0.000 0.568 81 P HA 0.004 nan 4.420 nan 0.000 0.249 81 P C -0.464 176.123 177.300 -1.189 0.000 1.229 81 P CA 0.420 62.418 63.100 -1.836 0.000 0.788 81 P CB -0.149 30.515 31.700 -1.726 0.000 1.072 82 F N 0.490 120.200 119.950 -0.400 0.000 2.384 82 F HA 0.217 4.740 4.527 -0.006 0.000 0.338 82 F C 1.446 177.131 175.800 -0.192 0.000 1.103 82 F CA -0.952 56.876 58.000 -0.288 0.000 1.157 82 F CB 0.176 39.029 39.000 -0.246 0.000 1.167 82 F HN -0.096 nan 8.300 nan 0.000 0.529 83 C N 3.613 122.925 119.300 0.019 0.000 2.637 83 C HA 0.204 4.668 4.460 0.007 0.000 0.418 83 C C 0.822 175.854 174.990 0.071 0.000 1.319 83 C CA -0.311 58.744 59.018 0.061 0.000 1.949 83 C CB -0.989 26.792 27.740 0.069 0.000 2.639 83 C HN 0.932 nan 8.230 nan 0.000 0.594 84 D N 1.812 122.255 120.400 0.072 0.000 2.563 84 D HA 0.223 4.868 4.640 0.007 0.000 0.237 84 D C 1.119 177.409 176.300 -0.018 0.000 1.282 84 D CA 0.503 54.521 54.000 0.030 0.000 0.816 84 D CB -0.333 40.489 40.800 0.036 0.000 1.066 84 D HN 1.203 nan 8.370 nan 0.000 0.501 85 G N 0.096 108.863 108.800 -0.054 0.000 2.176 85 G HA2 -0.335 3.630 3.960 0.007 0.000 0.253 85 G HA3 -0.335 3.630 3.960 0.007 0.000 0.253 85 G C 1.314 175.967 174.900 -0.412 0.000 0.979 85 G CA 0.400 45.310 45.100 -0.316 0.000 0.641 85 G HN 0.813 nan 8.290 nan 0.000 0.530 86 A N 0.952 123.673 122.820 -0.165 0.000 2.024 86 A HA -0.064 4.260 4.320 0.007 0.000 0.220 86 A C 2.010 179.567 177.584 -0.046 0.000 1.164 86 A CA 2.240 54.239 52.037 -0.063 0.000 0.643 86 A CB -0.906 18.121 19.000 0.044 0.000 0.806 86 A HN 1.236 nan 8.150 nan 0.000 0.451 87 H N -0.053 119.069 119.070 0.087 0.000 2.390 87 H HA -0.171 4.391 4.556 0.010 0.000 0.298 87 H C 1.928 177.338 175.328 0.136 0.000 1.106 87 H CA 1.980 58.099 56.048 0.118 0.000 1.297 87 H CB -1.413 28.401 29.762 0.087 0.000 1.375 87 H HN 0.567 nan 8.280 nan 0.000 0.509 88 T N -0.584 113.865 114.554 -0.174 0.000 2.788 88 T HA -0.174 4.180 4.350 0.007 0.000 0.268 88 T C 2.076 176.794 174.700 0.030 0.000 1.044 88 T CA 1.570 63.665 62.100 -0.008 0.000 1.139 88 T CB -0.218 68.595 68.868 -0.091 0.000 0.867 88 T HN 0.443 nan 8.240 nan 0.000 0.454 89 K N 0.225 120.637 120.400 0.019 0.000 2.057 89 K HA -0.230 4.095 4.320 0.007 0.000 0.206 89 K C 2.421 179.067 176.600 0.077 0.000 1.050 89 K CA 1.639 57.951 56.287 0.042 0.000 0.935 89 K CB -0.381 32.144 32.500 0.041 0.000 0.715 89 K HN 0.619 nan 8.250 nan 0.000 0.439 90 H N 0.798 119.896 119.070 0.047 0.000 2.321 90 H HA -0.069 4.492 4.556 0.007 0.000 0.300 90 H C 1.753 177.118 175.328 0.062 0.000 1.087 90 H CA 2.331 58.417 56.048 0.064 0.000 1.319 90 H CB -0.111 29.705 29.762 0.090 0.000 1.379 90 H HN 0.288 nan 8.280 nan 0.000 0.501 91 N N 0.449 119.142 118.700 -0.011 0.000 2.104 91 N HA -0.170 4.575 4.740 0.007 0.000 0.190 91 N C 1.961 177.420 175.510 -0.085 0.000 1.024 91 N CA 1.436 54.448 53.050 -0.064 0.000 0.853 91 N CB -0.395 38.145 38.487 0.090 0.000 1.008 91 N HN 0.659 nan 8.380 nan 0.000 0.424 92 E N 1.013 121.191 120.200 -0.036 0.000 2.047 92 E HA -0.149 4.206 4.350 0.007 0.000 0.191 92 E C 1.490 178.062 176.600 -0.047 0.000 0.987 92 E CA 0.926 57.310 56.400 -0.026 0.000 0.799 92 E CB 0.105 29.803 29.700 -0.004 0.000 0.752 92 E HN 0.381 nan 8.360 nan 0.000 0.449 93 E N -0.557 119.604 120.200 -0.064 0.000 2.031 93 E HA -0.168 4.187 4.350 0.007 0.000 0.193 93 E C 2.092 178.641 176.600 -0.084 0.000 0.994 93 E CA 1.882 58.247 56.400 -0.059 0.000 0.800 93 E CB -0.042 29.631 29.700 -0.044 0.000 0.752 93 E HN 0.418 nan 8.360 nan 0.000 0.447 94 T N -3.698 110.749 114.554 -0.178 0.000 3.040 94 T HA 0.288 4.643 4.350 0.007 0.000 0.250 94 T C 1.414 176.051 174.700 -0.105 0.000 1.058 94 T CA 0.475 62.482 62.100 -0.155 0.000 0.988 94 T CB 0.862 69.568 68.868 -0.269 0.000 0.993 94 T HN 0.296 nan 8.240 nan 0.000 0.519 95 G N 1.253 109.991 108.800 -0.104 0.000 2.148 95 G HA2 -0.233 3.732 3.960 0.007 0.000 0.254 95 G HA3 -0.233 3.732 3.960 0.007 0.000 0.254 95 G C -0.136 174.719 174.900 -0.075 0.000 0.981 95 G CA 0.185 45.248 45.100 -0.062 0.000 0.670 95 G HN 0.669 nan 8.290 nan 0.000 0.528 96 D N 0.509 120.845 120.400 -0.107 0.000 2.414 96 D HA 0.402 5.046 4.640 0.007 0.000 0.251 96 D C 1.181 177.491 176.300 0.017 0.000 1.252 96 D CA 0.176 54.156 54.000 -0.033 0.000 0.999 96 D CB 0.364 41.188 40.800 0.040 0.000 1.093 96 D HN 0.340 nan 8.370 nan 0.000 0.515 97 N N -0.111 118.622 118.700 0.054 0.000 2.547 97 N HA 0.075 4.819 4.740 0.007 0.000 0.285 97 N C -0.646 174.900 175.510 0.060 0.000 1.600 97 N CA -0.445 52.634 53.050 0.048 0.000 0.872 97 N CB -0.423 38.073 38.487 0.015 0.000 1.412 97 N HN 0.108 nan 8.380 nan 0.000 0.489 98 V N -2.134 117.846 119.914 0.110 0.000 2.834 98 V HA 1.020 5.145 4.120 0.007 0.000 0.301 98 V C 0.685 176.770 176.094 -0.016 0.000 1.066 98 V CA -0.147 62.197 62.300 0.073 0.000 1.052 98 V CB 1.031 32.922 31.823 0.114 0.000 1.021 98 V HN 0.334 nan 8.190 nan 0.000 0.480 99 G N 2.395 111.130 108.800 -0.108 0.000 2.682 99 G HA2 0.740 4.705 3.960 0.007 0.000 0.290 99 G HA3 0.740 4.705 3.960 0.007 0.000 0.290 99 G C -3.262 171.505 174.900 -0.223 0.000 1.425 99 G CA -1.070 43.838 45.100 -0.321 0.000 0.807 99 G HN 0.734 nan 8.290 nan 0.000 0.482 100 P HA 0.488 nan 4.420 nan 0.000 0.277 100 P C -0.940 176.325 177.300 -0.058 0.000 1.271 100 P CA -0.557 62.469 63.100 -0.124 0.000 0.795 100 P CB 1.644 33.276 31.700 -0.112 0.000 1.101 101 L N 0.553 121.774 121.223 -0.004 0.000 2.307 101 L HA 0.522 4.867 4.340 0.007 0.000 0.284 101 L C -0.737 176.173 176.870 0.067 0.000 1.023 101 L CA -0.497 54.367 54.840 0.040 0.000 0.810 101 L CB 0.556 42.654 42.059 0.065 0.000 1.231 101 L HN 0.186 nan 8.230 nan 0.000 0.423 102 I N 6.009 126.600 120.570 0.035 0.000 2.378 102 I HA 0.407 4.582 4.170 0.007 0.000 0.291 102 I C -0.804 175.338 176.117 0.042 0.000 0.992 102 I CA -0.553 60.749 61.300 0.003 0.000 1.154 102 I CB 1.699 39.683 38.000 -0.027 0.000 1.315 102 I HN 0.419 nan 8.210 nan 0.000 0.448 103 I N 7.161 127.761 120.570 0.051 0.000 2.389 103 I HA 0.393 4.568 4.170 0.007 0.000 0.288 103 I C -0.172 175.951 176.117 0.010 0.000 0.999 103 I CA -0.557 60.784 61.300 0.069 0.000 1.129 103 I CB 1.392 39.493 38.000 0.168 0.000 1.288 103 I HN 0.640 nan 8.210 nan 0.000 0.444 104 K N 5.106 125.508 120.400 0.004 0.000 2.444 104 K HA 0.621 4.945 4.320 0.007 0.000 0.252 104 K C -0.814 175.783 176.600 -0.005 0.000 0.993 104 K CA -1.131 55.148 56.287 -0.014 0.000 0.847 104 K CB 2.256 34.743 32.500 -0.022 0.000 1.340 104 K HN 0.090 nan 8.250 nan 0.000 0.446 105 K N 1.982 122.375 120.400 -0.012 0.000 2.322 105 K HA 0.093 4.418 4.320 0.007 0.000 0.283 105 K C -0.277 176.319 176.600 -0.007 0.000 1.042 105 K CA -0.195 56.087 56.287 -0.007 0.000 0.958 105 K CB 1.280 33.774 32.500 -0.011 0.000 0.984 105 K HN 0.589 nan 8.250 nan 0.000 0.473 106 K N 2.379 122.778 120.400 -0.003 0.000 2.485 106 K HA -0.020 4.305 4.320 0.007 0.000 0.277 106 K C 0.602 177.200 176.600 -0.005 0.000 0.990 106 K CA 0.417 56.702 56.287 -0.003 0.000 0.994 106 K CB 0.370 32.870 32.500 0.000 0.000 0.906 106 K HN 0.645 nan 8.250 nan 0.000 0.488 107 E N 0.000 120.197 120.200 -0.006 0.000 2.725 107 E HA 0.000 4.354 4.350 0.007 0.000 0.291 107 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 107 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440