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 2qk0_1_A DATA FIRST_RESID 28 DATA SEQUENCE GSDFRVGERV WVNGNKPGFI QFLGETQFAP GQWAGIVLDE PIGKNDGSVA DATA SEQUENCE GVRYFQCEPL KGIFTRPSKX TRK 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.000 28 G HA3 0.000 4.880 3.960 1.533 0.000 0.000 28 G C 0.000 174.850 174.900 -0.083 0.000 0.000 28 G CA 0.000 45.054 45.100 -0.077 0.000 0.000 29 S N 0.338 115.967 115.700 -0.117 0.000 2.536 29 S HA 0.599 5.988 4.470 1.533 0.000 0.271 29 S C -1.705 172.786 174.600 -0.181 0.000 1.134 29 S CA -0.597 57.537 58.200 -0.110 0.000 0.897 29 S CB 2.935 66.094 63.200 -0.069 0.000 1.094 29 S HN -0.000 nan 8.310 nan 0.000 0.473 30 D N 0.499 120.814 120.400 -0.142 0.000 2.361 30 D HA 0.313 5.872 4.640 1.533 0.000 0.239 30 D C -0.374 175.846 176.300 -0.134 0.000 1.200 30 D CA -0.295 53.602 54.000 -0.173 0.000 0.915 30 D CB 0.198 40.956 40.800 -0.070 0.000 1.170 30 D HN 0.477 nan 8.370 nan 0.000 0.444 31 F N 1.106 121.048 119.950 -0.014 0.000 2.496 31 F HA 0.233 5.691 4.527 1.552 0.000 0.344 31 F C 1.428 177.218 175.800 -0.017 0.000 1.155 31 F CA 0.118 58.111 58.000 -0.012 0.000 1.302 31 F CB 0.698 39.688 39.000 -0.017 0.000 1.159 31 F HN -0.003 nan 8.300 nan 0.000 0.595 32 R N 0.784 121.416 120.500 0.220 0.000 2.807 32 R HA 0.528 5.787 4.340 1.533 0.000 0.276 32 R C -1.417 174.928 176.300 0.074 0.000 0.979 32 R CA -1.230 54.934 56.100 0.106 0.000 0.928 32 R CB 2.044 32.392 30.300 0.079 0.000 1.191 32 R HN 0.303 nan 8.270 nan 0.000 0.471 33 V N 1.636 121.570 119.914 0.034 0.000 2.673 33 V HA 0.166 5.205 4.120 1.533 0.000 0.303 33 V C 1.344 177.460 176.094 0.037 0.000 1.046 33 V CA 1.918 64.226 62.300 0.013 0.000 1.126 33 V CB 0.944 32.769 31.823 0.003 0.000 0.934 33 V HN 1.139 nan 8.190 nan 0.000 0.487 34 G N 3.395 112.223 108.800 0.046 0.000 2.195 34 G HA2 -0.196 4.684 3.960 1.533 0.000 0.246 34 G HA3 -0.196 4.684 3.960 1.533 0.000 0.246 34 G C 0.098 175.122 174.900 0.207 0.000 0.984 34 G CA 0.122 45.272 45.100 0.084 0.000 0.633 34 G HN 0.662 nan 8.290 nan 0.000 0.525 35 E N 0.325 120.618 120.200 0.156 0.000 2.366 35 E HA 0.434 5.704 4.350 1.533 0.000 0.266 35 E C 0.563 177.200 176.600 0.061 0.000 1.051 35 E CA -0.668 55.824 56.400 0.152 0.000 0.884 35 E CB 0.635 30.422 29.700 0.145 0.000 1.006 35 E HN 0.232 nan 8.360 nan 0.000 0.417 36 R N 2.279 122.747 120.500 -0.054 0.000 2.267 36 R HA 0.164 5.424 4.340 1.533 0.000 0.319 36 R C -0.960 175.155 176.300 -0.309 0.000 1.067 36 R CA -0.197 55.602 56.100 -0.502 0.000 0.936 36 R CB 0.091 30.163 30.300 -0.380 0.000 1.006 36 R HN 0.335 nan 8.270 nan 0.000 0.452 37 V N 1.121 120.739 119.914 -0.494 0.000 3.102 37 V HA 0.758 5.798 4.120 1.533 0.000 0.312 37 V C -1.423 174.343 176.094 -0.547 0.000 1.135 37 V CA -1.282 60.842 62.300 -0.293 0.000 1.022 37 V CB 1.904 33.557 31.823 -0.283 0.000 1.056 37 V HN 0.735 nan 8.190 nan 0.000 0.436 38 W N 0.936 122.168 121.300 -0.114 0.000 2.424 38 W HA 0.753 6.338 4.660 1.541 0.000 0.318 38 W C -0.415 176.065 176.519 -0.065 0.000 1.016 38 W CA -0.654 56.639 57.345 -0.086 0.000 1.268 38 W CB 1.694 31.120 29.460 -0.056 0.000 1.297 38 W HN 0.554 nan 8.180 nan 0.000 0.428 39 V N 2.860 122.801 119.914 0.045 0.000 2.881 39 V HA 0.071 5.111 4.120 1.533 0.000 0.303 39 V C 0.847 176.990 176.094 0.082 0.000 1.070 39 V CA -0.853 61.468 62.300 0.035 0.000 1.074 39 V CB 0.486 32.302 31.823 -0.012 0.000 1.012 39 V HN 0.493 nan 8.190 nan 0.000 0.482 40 N N 2.115 120.855 118.700 0.067 0.000 2.217 40 N HA 0.144 5.803 4.740 1.533 0.000 0.268 40 N C 1.054 176.604 175.510 0.066 0.000 1.290 40 N CA 0.932 54.021 53.050 0.066 0.000 0.831 40 N CB 0.142 38.660 38.487 0.051 0.000 1.057 40 N HN 1.149 nan 8.380 nan 0.000 0.481 41 G N 2.497 111.338 108.800 0.069 0.000 2.184 41 G HA2 -0.299 4.580 3.960 1.533 0.000 0.206 41 G HA3 -0.299 4.580 3.960 1.533 0.000 0.206 41 G C 0.361 175.320 174.900 0.098 0.000 0.995 41 G CA 0.012 45.151 45.100 0.066 0.000 0.651 41 G HN 0.798 nan 8.290 nan 0.000 0.511 42 N N -0.618 118.170 118.700 0.146 0.000 2.756 42 N HA -0.145 5.514 4.740 1.533 0.000 0.248 42 N C -0.145 175.570 175.510 0.342 0.000 1.062 42 N CA 1.402 54.617 53.050 0.274 0.000 0.696 42 N CB -0.463 38.119 38.487 0.159 0.000 0.946 42 N HN 0.612 nan 8.380 nan 0.000 0.548 43 K N 0.899 121.410 120.400 0.185 0.000 2.264 43 K HA 0.389 5.629 4.320 1.533 0.000 0.277 43 K C -2.418 174.082 176.600 -0.166 0.000 1.067 43 K CA -1.532 54.777 56.287 0.038 0.000 0.900 43 K CB 1.128 33.628 32.500 0.000 0.000 1.124 43 K HN 0.226 nan 8.250 nan 0.000 0.469 44 P HA 0.265 nan 4.420 nan 0.000 0.275 44 P C -0.111 176.809 177.300 -0.632 0.000 1.228 44 P CA -0.095 62.386 63.100 -1.031 0.000 0.786 44 P CB 1.444 32.295 31.700 -1.414 0.000 0.927 45 G N 0.952 109.318 108.800 -0.722 0.000 2.548 45 G HA2 0.602 5.481 3.960 1.533 0.000 0.301 45 G HA3 0.602 5.481 3.960 1.533 0.000 0.301 45 G C -2.190 172.329 174.900 -0.634 0.000 1.349 45 G CA -0.605 44.214 45.100 -0.468 0.000 0.792 45 G HN 0.298 nan 8.290 nan 0.000 0.481 46 F N -0.050 119.760 119.950 -0.232 0.000 2.540 46 F HA 0.539 5.981 4.527 1.525 0.000 0.317 46 F C 0.590 176.250 175.800 -0.233 0.000 1.104 46 F CA -0.681 57.199 58.000 -0.200 0.000 0.913 46 F CB 2.195 41.108 39.000 -0.146 0.000 1.170 46 F HN 0.209 nan 8.300 nan 0.000 0.450 47 I N 3.827 124.370 120.570 -0.046 0.000 2.598 47 I HA 0.015 5.104 4.170 1.533 0.000 0.284 47 I C 0.647 176.682 176.117 -0.137 0.000 1.140 47 I CA 0.337 61.548 61.300 -0.148 0.000 1.420 47 I CB 0.672 38.592 38.000 -0.134 0.000 1.387 47 I HN 0.639 nan 8.210 nan 0.000 0.553 48 Q N 5.703 125.326 119.800 -0.294 0.000 2.245 48 Q HA 0.295 5.554 4.340 1.533 0.000 0.236 48 Q C -0.557 175.398 176.000 -0.075 0.000 0.842 48 Q CA 0.218 55.861 55.803 -0.266 0.000 0.945 48 Q CB 1.475 29.867 28.738 -0.578 0.000 1.122 48 Q HN 0.634 nan 8.270 nan 0.000 0.506 49 F N 0.332 120.127 119.950 -0.259 0.000 2.650 49 F HA 0.524 5.983 4.527 1.554 0.000 0.310 49 F C -2.076 173.739 175.800 0.025 0.000 1.112 49 F CA -0.856 57.134 58.000 -0.018 0.000 0.986 49 F CB 1.313 40.408 39.000 0.158 0.000 1.285 49 F HN -0.212 nan 8.300 nan 0.000 0.440 50 L N 5.398 126.149 121.223 -0.787 0.000 2.470 50 L HA 0.889 6.148 4.340 1.533 0.000 0.268 50 L C -0.217 176.251 176.870 -0.671 0.000 0.964 50 L CA -0.375 54.188 54.840 -0.462 0.000 0.839 50 L CB 1.872 43.814 42.059 -0.195 0.000 1.276 50 L HN 1.045 nan 8.230 nan 0.000 0.403 51 G N 2.196 110.849 108.800 -0.244 0.000 2.340 51 G HA2 0.007 4.887 3.960 1.533 0.000 0.282 51 G HA3 0.007 4.887 3.960 1.533 0.000 0.282 51 G C -1.536 173.509 174.900 0.242 0.000 1.312 51 G CA -0.888 44.172 45.100 -0.066 0.000 0.942 51 G HN 0.475 nan 8.290 nan 0.000 0.495 52 E N -0.006 120.331 120.200 0.229 0.000 2.349 52 E HA 0.551 5.821 4.350 1.533 0.000 0.265 52 E C 0.408 177.154 176.600 0.245 0.000 1.064 52 E CA 0.277 56.819 56.400 0.236 0.000 0.886 52 E CB 1.280 31.063 29.700 0.139 0.000 1.036 52 E HN 0.757 nan 8.360 nan 0.000 0.413 53 T N -1.663 112.857 114.554 -0.057 0.000 2.864 53 T HA 0.195 5.465 4.350 1.533 0.000 0.289 53 T C 0.591 175.082 174.700 -0.348 0.000 1.082 53 T CA -0.780 61.093 62.100 -0.378 0.000 1.009 53 T CB 1.459 69.394 68.868 -1.555 0.000 1.234 53 T HN 0.380 nan 8.240 nan 0.000 0.526 54 Q N -0.452 119.226 119.800 -0.204 0.000 2.269 54 Q HA 0.118 5.378 4.340 1.533 0.000 0.201 54 Q C 1.563 177.469 176.000 -0.157 0.000 0.946 54 Q CA 0.909 56.653 55.803 -0.099 0.000 0.877 54 Q CB -0.299 28.459 28.738 0.033 0.000 0.963 54 Q HN 0.848 nan 8.270 nan 0.000 0.472 55 F N -0.813 119.022 119.950 -0.193 0.000 2.558 55 F HA 0.394 5.862 4.527 1.569 0.000 0.298 55 F C 0.519 176.194 175.800 -0.209 0.000 1.119 55 F CA -0.082 57.772 58.000 -0.244 0.000 1.451 55 F CB 0.035 38.798 39.000 -0.394 0.000 1.091 55 F HN -0.141 nan 8.300 nan 0.000 0.563 56 A N -0.485 122.101 122.820 -0.389 0.000 2.608 56 A HA 0.666 5.905 4.320 1.533 0.000 0.292 56 A C -2.979 174.660 177.584 0.090 0.000 1.066 56 A CA -1.549 50.483 52.037 -0.009 0.000 0.676 56 A CB 0.266 19.431 19.000 0.276 0.000 1.277 56 A HN -0.060 nan 8.150 nan 0.000 0.413 57 P HA 0.554 nan 4.420 nan 0.000 0.274 57 P C 0.713 178.141 177.300 0.214 0.000 1.256 57 P CA 1.405 64.599 63.100 0.157 0.000 0.795 57 P CB 0.697 32.458 31.700 0.101 0.000 1.038 58 G N -0.160 108.700 108.800 0.100 0.000 2.725 58 G HA2 -0.129 4.751 3.960 1.533 0.000 0.220 58 G HA3 -0.129 4.751 3.960 1.533 0.000 0.220 58 G C -1.169 173.732 174.900 0.002 0.000 1.357 58 G CA -0.781 44.321 45.100 0.004 0.000 0.866 58 G HN 0.522 nan 8.290 nan 0.000 0.548 59 Q N -0.850 118.874 119.800 -0.127 0.000 2.259 59 Q HA 0.591 5.851 4.340 1.533 0.000 0.249 59 Q C -0.636 175.208 176.000 -0.259 0.000 0.914 59 Q CA 0.172 55.933 55.803 -0.070 0.000 0.904 59 Q CB 1.488 30.198 28.738 -0.046 0.000 1.213 59 Q HN 0.504 nan 8.270 nan 0.000 0.428 60 W N -0.028 121.343 121.300 0.118 0.000 2.962 60 W HA 0.661 6.271 4.660 1.583 0.000 0.341 60 W C -0.749 175.913 176.519 0.239 0.000 1.155 60 W CA -0.740 56.729 57.345 0.208 0.000 1.165 60 W CB 1.666 31.293 29.460 0.278 0.000 1.435 60 W HN 0.589 nan 8.180 nan 0.000 0.546 61 A N 1.149 124.261 122.820 0.487 0.000 2.330 61 A HA 0.765 6.005 4.320 1.533 0.000 0.313 61 A C -0.344 177.376 177.584 0.226 0.000 1.124 61 A CA -0.671 51.512 52.037 0.244 0.000 0.774 61 A CB 0.610 19.599 19.000 -0.019 0.000 1.198 61 A HN 0.803 nan 8.150 nan 0.000 0.465 62 G N 1.795 110.652 108.800 0.095 0.000 2.329 62 G HA2 0.557 5.437 3.960 1.533 0.000 0.309 62 G HA3 0.557 5.437 3.960 1.533 0.000 0.309 62 G C -0.558 173.896 174.900 -0.743 0.000 1.110 62 G CA -0.264 44.542 45.100 -0.490 0.000 0.923 62 G HN 0.656 nan 8.290 nan 0.000 0.430 63 I N 1.877 122.102 120.570 -0.575 0.000 2.509 63 I HA 0.305 5.394 4.170 1.533 0.000 0.293 63 I C -0.381 175.580 176.117 -0.261 0.000 1.020 63 I CA -1.207 59.849 61.300 -0.405 0.000 1.088 63 I CB 2.542 40.399 38.000 -0.238 0.000 1.267 63 I HN 0.224 nan 8.210 nan 0.000 0.430 64 V N 7.537 127.346 119.914 -0.175 0.000 2.333 64 V HA 0.425 5.465 4.120 1.533 0.000 0.274 64 V C -0.022 176.069 176.094 -0.006 0.000 1.028 64 V CA -0.338 61.968 62.300 0.011 0.000 0.851 64 V CB 0.805 32.670 31.823 0.071 0.000 1.000 64 V HN 0.511 nan 8.190 nan 0.000 0.456 65 L N 5.262 126.475 121.223 -0.016 0.000 2.453 65 L HA 0.366 5.626 4.340 1.533 0.000 0.261 65 L C 1.177 178.030 176.870 -0.028 0.000 1.179 65 L CA -0.406 54.400 54.840 -0.056 0.000 0.813 65 L CB 0.445 42.475 42.059 -0.049 0.000 1.110 65 L HN 0.549 nan 8.230 nan 0.000 0.466 66 D N -0.269 120.090 120.400 -0.068 0.000 2.183 66 D HA -0.059 5.501 4.640 1.533 0.000 0.203 66 D C 0.343 176.634 176.300 -0.015 0.000 0.969 66 D CA 1.229 55.209 54.000 -0.032 0.000 0.842 66 D CB 0.275 41.029 40.800 -0.076 0.000 0.957 66 D HN 0.401 nan 8.370 nan 0.000 0.484 67 E N 0.243 120.429 120.200 -0.023 0.000 2.212 67 E HA 0.229 5.499 4.350 1.533 0.000 0.270 67 E C -2.210 174.388 176.600 -0.003 0.000 0.956 67 E CA -1.978 54.417 56.400 -0.008 0.000 0.825 67 E CB 1.390 31.087 29.700 -0.006 0.000 1.167 67 E HN 0.001 nan 8.360 nan 0.000 0.400 68 P HA 0.137 nan 4.420 nan 0.000 0.225 68 P C 0.504 177.805 177.300 0.002 0.000 1.768 68 P CA 0.293 63.395 63.100 0.003 0.000 0.943 68 P CB -0.771 30.931 31.700 0.003 0.000 1.936 69 I N -3.315 117.256 120.570 0.002 0.000 3.927 69 I HA 0.422 5.512 4.170 1.533 0.000 0.332 69 I C 0.541 176.661 176.117 0.005 0.000 1.485 69 I CA -0.630 60.672 61.300 0.004 0.000 1.131 69 I CB 0.500 38.503 38.000 0.005 0.000 1.092 69 I HN -0.146 nan 8.210 nan 0.000 0.410 70 G N 1.455 110.258 108.800 0.005 0.000 2.543 70 G HA2 0.397 5.277 3.960 1.533 0.000 0.267 70 G HA3 0.397 5.277 3.960 1.533 0.000 0.267 70 G C 0.330 175.233 174.900 0.005 0.000 1.406 70 G CA -0.459 44.646 45.100 0.009 0.000 1.048 70 G HN 0.271 nan 8.290 nan 0.000 0.548 71 K N -0.924 119.479 120.400 0.006 0.000 2.491 71 K HA 0.170 5.410 4.320 1.533 0.000 0.211 71 K C -0.139 176.450 176.600 -0.019 0.000 1.210 71 K CA 0.086 56.368 56.287 -0.007 0.000 1.003 71 K CB 0.651 33.145 32.500 -0.010 0.000 1.009 71 K HN 0.625 nan 8.250 nan 0.000 0.577 72 N N -0.543 118.147 118.700 -0.017 0.000 2.972 72 N HA 0.036 5.695 4.740 1.533 0.000 0.262 72 N C -0.937 174.522 175.510 -0.086 0.000 1.478 72 N CA -0.734 52.288 53.050 -0.045 0.000 0.841 72 N CB 0.494 38.966 38.487 -0.025 0.000 1.512 72 N HN -0.176 nan 8.380 nan 0.000 0.548 73 D N -2.235 118.086 120.400 -0.131 0.000 2.388 73 D HA 0.246 5.806 4.640 1.533 0.000 0.221 73 D C 0.877 176.952 176.300 -0.376 0.000 1.133 73 D CA 0.239 54.137 54.000 -0.170 0.000 0.831 73 D CB -0.542 40.191 40.800 -0.113 0.000 0.962 73 D HN 1.059 nan 8.370 nan 0.000 0.502 74 G N 0.083 108.508 108.800 -0.625 0.000 2.179 74 G HA2 -0.211 4.669 3.960 1.533 0.000 0.220 74 G HA3 -0.211 4.669 3.960 1.533 0.000 0.220 74 G C 0.214 174.868 174.900 -0.409 0.000 0.990 74 G CA 0.176 44.462 45.100 -1.357 0.000 0.646 74 G HN 0.841 nan 8.290 nan 0.000 0.517 75 S N -1.033 114.584 115.700 -0.138 0.000 2.566 75 S HA 0.861 6.250 4.470 1.533 0.000 0.298 75 S C -0.716 173.907 174.600 0.038 0.000 1.083 75 S CA -0.522 57.680 58.200 0.004 0.000 0.978 75 S CB 3.263 66.413 63.200 -0.083 0.000 1.073 75 S HN 1.114 nan 8.310 nan 0.000 0.491 76 V N 1.407 121.355 119.914 0.057 0.000 2.623 76 V HA 0.748 5.787 4.120 1.533 0.000 0.304 76 V C 0.499 176.579 176.094 -0.024 0.000 1.054 76 V CA -0.131 62.134 62.300 -0.059 0.000 0.882 76 V CB 0.717 32.383 31.823 -0.261 0.000 1.002 76 V HN 1.995 nan 8.190 nan 0.000 0.424 77 A N 3.778 126.561 122.820 -0.061 0.000 2.783 77 A HA 0.054 5.294 4.320 1.533 0.000 0.292 77 A C 1.774 179.331 177.584 -0.043 0.000 1.495 77 A CA 1.472 53.482 52.037 -0.045 0.000 0.787 77 A CB -1.542 17.442 19.000 -0.026 0.000 1.017 77 A HN 2.761 nan 8.150 nan 0.000 0.516 78 G N -3.803 104.964 108.800 -0.055 0.000 2.184 78 G HA2 -0.027 4.853 3.960 1.533 0.000 0.264 78 G HA3 -0.027 4.853 3.960 1.533 0.000 0.264 78 G C 0.340 175.183 174.900 -0.095 0.000 0.975 78 G CA 0.569 45.630 45.100 -0.065 0.000 0.642 78 G HN 1.869 nan 8.290 nan 0.000 0.536 79 V N 1.178 121.023 119.914 -0.115 0.000 2.370 79 V HA 0.572 5.611 4.120 1.533 0.000 0.279 79 V C 0.728 176.598 176.094 -0.374 0.000 1.029 79 V CA -0.718 61.435 62.300 -0.246 0.000 0.870 79 V CB 1.531 33.195 31.823 -0.266 0.000 0.984 79 V HN 0.444 nan 8.190 nan 0.000 0.451 80 R N 2.938 123.204 120.500 -0.390 0.000 2.312 80 R HA 0.402 5.662 4.340 1.533 0.000 0.311 80 R C -0.447 175.563 176.300 -0.482 0.000 1.004 80 R CA -0.166 55.742 56.100 -0.321 0.000 0.902 80 R CB 0.792 30.992 30.300 -0.167 0.000 1.073 80 R HN 0.711 nan 8.270 nan 0.000 0.457 81 Y N 3.771 124.035 120.300 -0.060 0.000 2.581 81 Y HA 0.223 5.732 4.550 1.598 0.000 0.271 81 Y C 0.048 176.076 175.900 0.213 0.000 1.100 81 Y CA -0.071 57.981 58.100 -0.081 0.000 1.281 81 Y CB 0.519 38.783 38.460 -0.327 0.000 1.237 81 Y HN 0.565 nan 8.280 nan 0.000 0.514 82 F N -1.759 118.289 119.950 0.163 0.000 3.090 82 F HA 0.605 5.957 4.527 1.374 0.000 0.324 82 F C -1.451 174.389 175.800 0.066 0.000 1.189 82 F CA -1.538 56.533 58.000 0.119 0.000 0.907 82 F CB 1.536 40.610 39.000 0.124 0.000 1.445 82 F HN -0.327 nan 8.300 nan 0.000 0.500 83 Q N 1.174 121.086 119.800 0.187 0.000 2.315 83 Q HA 0.712 5.971 4.340 1.533 0.000 0.273 83 Q C -1.456 174.612 176.000 0.114 0.000 1.053 83 Q CA -0.524 55.285 55.803 0.009 0.000 0.817 83 Q CB 2.651 31.404 28.738 0.025 0.000 1.326 83 Q HN 1.241 nan 8.270 nan 0.000 0.423 84 C N -0.046 119.264 119.300 0.017 0.000 3.253 84 C HA 0.518 5.897 4.460 1.533 0.000 0.362 84 C C -0.662 174.332 174.990 0.007 0.000 1.487 84 C CA -1.000 58.056 59.018 0.065 0.000 1.179 84 C CB 0.731 28.574 27.740 0.172 0.000 1.660 84 C HN 0.933 nan 8.230 nan 0.000 0.438 85 E N 2.329 122.540 120.200 0.018 0.000 2.437 85 E HA 0.132 5.401 4.350 1.533 0.000 0.263 85 E C -1.360 175.233 176.600 -0.012 0.000 1.030 85 E CA -0.753 55.647 56.400 0.001 0.000 0.934 85 E CB 0.582 30.286 29.700 0.007 0.000 0.943 85 E HN 0.562 nan 8.360 nan 0.000 0.444 86 P HA -0.165 nan 4.420 nan 0.000 0.220 86 P C 0.541 177.827 177.300 -0.023 0.000 1.144 86 P CA 1.244 64.325 63.100 -0.031 0.000 0.800 86 P CB 0.294 31.977 31.700 -0.028 0.000 0.772 87 L N -1.554 119.662 121.223 -0.010 0.000 2.959 87 L HA 0.265 5.524 4.340 1.533 0.000 0.259 87 L C 1.646 178.518 176.870 0.004 0.000 1.185 87 L CA 0.438 55.275 54.840 -0.005 0.000 0.998 87 L CB -0.203 41.853 42.059 -0.004 0.000 1.337 87 L HN -0.023 nan 8.230 nan 0.000 0.555 88 K N 0.056 120.464 120.400 0.014 0.000 2.355 88 K HA 0.253 5.492 4.320 1.533 0.000 0.198 88 K C 1.001 177.636 176.600 0.058 0.000 1.039 88 K CA -0.003 56.301 56.287 0.029 0.000 1.075 88 K CB 1.331 33.853 32.500 0.036 0.000 0.870 88 K HN 0.209 nan 8.250 nan 0.000 0.540 89 G N 2.149 110.987 108.800 0.064 0.000 2.367 89 G HA2 0.590 5.470 3.960 1.533 0.000 0.314 89 G HA3 0.590 5.470 3.960 1.533 0.000 0.314 89 G C -0.423 174.517 174.900 0.066 0.000 1.130 89 G CA -0.515 44.666 45.100 0.135 0.000 0.864 89 G HN 0.213 nan 8.290 nan 0.000 0.486 90 I N -1.556 119.043 120.570 0.048 0.000 2.913 90 I HA 0.730 5.819 4.170 1.533 0.000 0.302 90 I C -1.817 174.255 176.117 -0.075 0.000 1.246 90 I CA -1.378 59.938 61.300 0.026 0.000 1.010 90 I CB 2.486 40.510 38.000 0.040 0.000 1.259 90 I HN 0.287 nan 8.210 nan 0.000 0.434 91 F N 1.959 121.982 119.950 0.123 0.000 2.482 91 F HA 0.762 5.269 4.527 -0.034 0.000 0.331 91 F C 0.434 176.465 175.800 0.385 0.000 1.115 91 F CA -0.486 57.659 58.000 0.241 0.000 0.955 91 F CB 2.220 41.280 39.000 0.100 0.000 1.136 91 F HN 0.650 nan 8.300 nan 0.000 0.452 92 T N 2.605 117.526 114.554 0.611 0.000 2.864 92 T HA 0.484 5.753 4.350 1.533 0.000 0.299 92 T C -0.705 174.152 174.700 0.263 0.000 1.166 92 T CA -0.912 61.457 62.100 0.448 0.000 1.007 92 T CB 1.063 70.039 68.868 0.180 0.000 1.219 92 T HN 0.376 nan 8.240 nan 0.000 0.506 93 R N 2.569 123.039 120.500 -0.051 0.000 2.490 93 R HA 0.250 5.509 4.340 1.533 0.000 0.280 93 R C -1.846 174.402 176.300 -0.088 0.000 1.077 93 R CA -2.005 53.925 56.100 -0.284 0.000 1.065 93 R CB 0.460 30.569 30.300 -0.319 0.000 1.003 93 R HN 0.508 nan 8.270 nan 0.000 0.470 94 P HA -0.137 nan 4.420 nan 0.000 0.221 94 P C 0.964 178.348 177.300 0.139 0.000 1.145 94 P CA 1.246 64.381 63.100 0.058 0.000 0.795 94 P CB 0.247 32.049 31.700 0.170 0.000 0.775 95 S N -2.367 113.363 115.700 0.051 0.000 2.481 95 S HA 0.017 5.407 4.470 1.533 0.000 0.231 95 S C 0.952 175.585 174.600 0.054 0.000 0.996 95 S CA 0.457 58.690 58.200 0.056 0.000 0.942 95 S CB -0.490 62.713 63.200 0.004 0.000 0.768 95 S HN 0.112 nan 8.310 nan 0.000 0.520 99 R N 0.175 120.840 120.500 0.274 0.000 2.782 99 R HA 0.835 6.094 4.340 1.533 0.000 0.258 99 R C -0.168 176.202 176.300 0.116 0.000 1.055 99 R CA -1.085 55.172 56.100 0.261 0.000 1.065 99 R CB 1.337 31.758 30.300 0.201 0.000 1.172 99 R HN 0.578 nan 8.270 nan 0.000 0.510 100 K N 0.000 120.445 120.400 0.075 0.000 2.780 100 K HA 0.000 5.240 4.320 1.533 0.000 0.191 100 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 100 K CB 0.000 32.330 32.500 -0.283 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543