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 1im3_1_H DATA FIRST_RESID 43 DATA SEQUENCE PWFQIEDNRc YIDNGKLFAR GSIVGNMSRF VFDPKADYGG VGENLYVHAD DATA SEQUENCE DVEFVPGESL KWNVRNLDVM PIFETLALRL VLQGDVIWLR cVPEL 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.454 177.300 0.256 0.000 1.155 43 P CA 0.000 63.214 63.100 0.190 0.000 0.800 43 P CB 0.000 31.794 31.700 0.156 0.000 0.726 44 W N 2.875 124.241 121.300 0.110 0.000 3.029 44 W HA 0.833 5.490 4.660 -0.005 0.000 0.339 44 W C -2.274 174.337 176.519 0.153 0.000 1.198 44 W CA -1.217 56.136 57.345 0.014 0.000 1.148 44 W CB 1.173 30.622 29.460 -0.018 0.000 1.451 44 W HN 0.342 nan 8.180 nan 0.000 0.564 45 F N 0.223 120.284 119.950 0.183 0.000 2.725 45 F HA 0.471 4.995 4.527 -0.005 0.000 0.311 45 F C -1.682 174.238 175.800 0.199 0.000 1.121 45 F CA -1.196 56.755 58.000 -0.082 0.000 0.978 45 F CB 0.998 39.920 39.000 -0.130 0.000 1.274 45 F HN 0.544 nan 8.300 nan 0.000 0.440 46 Q N 2.955 123.010 119.800 0.424 0.000 2.331 46 Q HA 0.719 5.055 4.340 -0.006 0.000 0.272 46 Q C -1.876 174.315 176.000 0.319 0.000 1.062 46 Q CA -0.971 55.044 55.803 0.353 0.000 0.806 46 Q CB 2.861 31.781 28.738 0.303 0.000 1.312 46 Q HN 0.831 nan 8.270 nan 0.000 0.431 47 I N 3.458 124.204 120.570 0.293 0.000 2.379 47 I HA 0.052 4.218 4.170 -0.006 0.000 0.290 47 I C 0.696 176.905 176.117 0.153 0.000 1.063 47 I CA 0.013 61.454 61.300 0.234 0.000 1.351 47 I CB 0.831 38.978 38.000 0.245 0.000 1.410 47 I HN 0.843 nan 8.210 nan 0.000 0.505 48 E N 3.276 123.536 120.200 0.100 0.000 2.057 48 E HA -0.009 4.338 4.350 -0.006 0.000 0.191 48 E C -0.137 176.474 176.600 0.019 0.000 0.959 48 E CA 0.558 56.989 56.400 0.051 0.000 0.828 48 E CB 0.312 30.021 29.700 0.017 0.000 0.800 48 E HN 0.560 nan 8.360 nan 0.000 0.460 49 D N -0.258 120.115 120.400 -0.044 0.000 2.575 49 D HA 0.265 4.902 4.640 -0.006 0.000 0.236 49 D C -1.536 174.714 176.300 -0.083 0.000 1.075 49 D CA -0.697 53.261 54.000 -0.071 0.000 0.860 49 D CB 1.287 42.007 40.800 -0.133 0.000 1.475 49 D HN -0.069 nan 8.370 nan 0.000 0.474 50 N N 2.244 120.966 118.700 0.036 0.000 2.932 50 N HA 0.283 5.020 4.740 -0.006 0.000 0.242 50 N C -1.793 173.826 175.510 0.182 0.000 1.351 50 N CA -0.372 52.792 53.050 0.190 0.000 0.785 50 N CB 0.500 39.170 38.487 0.306 0.000 1.501 50 N HN 0.384 nan 8.380 nan 0.000 0.584 51 R N 0.979 121.581 120.500 0.170 0.000 2.771 51 R HA 0.835 5.172 4.340 -0.006 0.000 0.274 51 R C -0.962 175.465 176.300 0.213 0.000 0.987 51 R CA -0.843 55.363 56.100 0.176 0.000 0.908 51 R CB 1.522 31.903 30.300 0.134 0.000 1.213 51 R HN 0.610 nan 8.270 nan 0.000 0.468 52 c N -0.310 118.422 118.600 0.220 0.000 3.288 52 c HA 0.870 5.436 4.570 -0.006 0.000 0.318 52 c C -1.604 172.631 174.090 0.242 0.000 1.356 52 c CA -1.260 55.179 56.329 0.184 0.000 1.359 52 c CB 1.017 43.641 42.510 0.191 0.000 1.688 52 c HN 0.968 nan 8.230 nan 0.000 0.467 53 Y N -1.165 119.225 120.300 0.151 0.000 2.641 53 Y HA 0.835 5.382 4.550 -0.005 0.000 0.333 53 Y C -1.616 174.351 175.900 0.111 0.000 1.174 53 Y CA -1.952 56.212 58.100 0.106 0.000 1.057 53 Y CB 0.576 39.070 38.460 0.057 0.000 1.322 53 Y HN 0.793 nan 8.280 nan 0.000 0.457 54 I N 2.387 123.126 120.570 0.282 0.000 2.404 54 I HA 0.371 4.538 4.170 -0.006 0.000 0.293 54 I C -1.282 175.004 176.117 0.281 0.000 0.992 54 I CA -0.434 60.966 61.300 0.167 0.000 1.149 54 I CB 1.828 39.844 38.000 0.027 0.000 1.315 54 I HN 0.745 nan 8.210 nan 0.000 0.446 55 D N 6.816 127.391 120.400 0.293 0.000 2.389 55 D HA 0.190 4.826 4.640 -0.006 0.000 0.256 55 D C -0.253 176.156 176.300 0.181 0.000 1.239 55 D CA -0.193 53.944 54.000 0.229 0.000 0.925 55 D CB 0.494 41.426 40.800 0.221 0.000 1.145 55 D HN 0.455 nan 8.370 nan 0.000 0.542 56 N N 3.725 122.493 118.700 0.113 0.000 2.725 56 N HA -0.154 4.582 4.740 -0.006 0.000 0.256 56 N C 0.747 176.303 175.510 0.077 0.000 1.087 56 N CA 1.204 54.306 53.050 0.086 0.000 0.690 56 N CB -1.000 37.539 38.487 0.085 0.000 0.891 56 N HN 1.036 nan 8.380 nan 0.000 0.553 57 G N 0.179 109.014 108.800 0.058 0.000 2.233 57 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.270 57 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.270 57 G C -0.052 174.852 174.900 0.007 0.000 1.011 57 G CA 1.293 46.412 45.100 0.032 0.000 0.762 57 G HN 0.659 nan 8.290 nan 0.000 0.511 58 K N -1.064 119.350 120.400 0.023 0.000 2.422 58 K HA 0.663 4.979 4.320 -0.006 0.000 0.251 58 K C -0.785 175.771 176.600 -0.074 0.000 0.933 58 K CA -1.129 55.140 56.287 -0.030 0.000 0.798 58 K CB 2.396 34.921 32.500 0.042 0.000 1.238 58 K HN 0.111 nan 8.250 nan 0.000 0.428 59 L N 2.363 123.427 121.223 -0.264 0.000 2.322 59 L HA 0.578 4.914 4.340 -0.006 0.000 0.279 59 L C -1.597 175.007 176.870 -0.444 0.000 1.036 59 L CA 0.036 54.687 54.840 -0.315 0.000 0.807 59 L CB 0.509 42.330 42.059 -0.397 0.000 1.226 59 L HN 0.500 nan 8.230 nan 0.000 0.433 60 F N 4.269 123.961 119.950 -0.430 0.000 2.536 60 F HA 0.767 5.292 4.527 -0.005 0.000 0.322 60 F C -0.038 175.564 175.800 -0.330 0.000 1.144 60 F CA -0.401 57.318 58.000 -0.468 0.000 0.924 60 F CB 2.048 40.459 39.000 -0.982 0.000 1.181 60 F HN 0.660 nan 8.300 nan 0.000 0.438 61 A N 4.308 127.162 122.820 0.056 0.000 2.427 61 A HA 0.860 5.177 4.320 -0.006 0.000 0.298 61 A C -1.274 176.482 177.584 0.286 0.000 1.036 61 A CA -0.765 51.398 52.037 0.210 0.000 0.701 61 A CB 1.833 21.011 19.000 0.298 0.000 1.250 61 A HN 0.813 nan 8.150 nan 0.000 0.412 62 R N 1.499 122.090 120.500 0.153 0.000 2.686 62 R HA 0.729 5.066 4.340 -0.006 0.000 0.283 62 R C -0.227 175.741 176.300 -0.553 0.000 0.978 62 R CA 0.038 56.035 56.100 -0.172 0.000 0.897 62 R CB 2.182 32.430 30.300 -0.087 0.000 1.192 62 R HN 1.306 nan 8.270 nan 0.000 0.457 63 G N 0.222 108.124 108.800 -1.495 0.000 2.623 63 G HA2 0.461 4.418 3.960 -0.006 0.000 0.290 63 G HA3 0.461 4.418 3.960 -0.006 0.000 0.290 63 G C -1.791 172.127 174.900 -1.638 0.000 1.437 63 G CA -0.398 43.651 45.100 -1.752 0.000 0.798 63 G HN 0.518 nan 8.290 nan 0.000 0.488 64 S N -1.045 114.079 115.700 -0.960 0.000 2.537 64 S HA 0.776 5.243 4.470 -0.006 0.000 0.270 64 S C -1.535 172.997 174.600 -0.113 0.000 1.142 64 S CA -0.658 57.276 58.200 -0.442 0.000 0.870 64 S CB 1.246 64.288 63.200 -0.264 0.000 1.112 64 S HN 0.685 nan 8.310 nan 0.000 0.466 65 I N 3.596 124.181 120.570 0.025 0.000 2.607 65 I HA 0.474 4.640 4.170 -0.006 0.000 0.290 65 I C -0.617 175.532 176.117 0.052 0.000 1.129 65 I CA -1.025 60.342 61.300 0.112 0.000 1.042 65 I CB 2.192 40.303 38.000 0.184 0.000 1.242 65 I HN 0.580 nan 8.210 nan 0.000 0.421 66 V N 2.177 122.128 119.914 0.060 0.000 2.769 66 V HA 1.114 5.230 4.120 -0.006 0.000 0.312 66 V C 0.066 175.994 176.094 -0.278 0.000 1.058 66 V CA -0.272 62.014 62.300 -0.022 0.000 0.952 66 V CB 1.334 33.226 31.823 0.115 0.000 1.019 66 V HN 1.012 nan 8.190 nan 0.000 0.445 67 G N 2.329 110.760 108.800 -0.616 0.000 2.313 67 G HA2 0.270 4.226 3.960 -0.006 0.000 0.296 67 G HA3 0.270 4.226 3.960 -0.006 0.000 0.296 67 G C -0.755 173.645 174.900 -0.834 0.000 1.356 67 G CA -0.222 44.031 45.100 -1.410 0.000 0.833 67 G HN 1.273 nan 8.290 nan 0.000 0.552 68 N N -0.574 117.608 118.700 -0.864 0.000 2.376 68 N HA 0.245 4.981 4.740 -0.006 0.000 0.249 68 N C 0.382 175.829 175.510 -0.105 0.000 1.140 68 N CA -0.303 52.583 53.050 -0.273 0.000 0.870 68 N CB -0.133 38.336 38.487 -0.030 0.000 1.124 68 N HN 0.402 nan 8.380 nan 0.000 0.505 69 M N 0.629 120.188 119.600 -0.068 0.000 2.248 69 M HA 0.055 4.531 4.480 -0.006 0.000 0.345 69 M C 1.365 177.805 176.300 0.234 0.000 1.243 69 M CA 0.044 55.405 55.300 0.102 0.000 1.090 69 M CB 0.572 33.277 32.600 0.176 0.000 1.683 69 M HN 0.283 nan 8.290 nan 0.000 0.450 70 S N 2.285 118.119 115.700 0.225 0.000 2.524 70 S HA 0.228 4.695 4.470 -0.006 0.000 0.216 70 S C 0.438 175.280 174.600 0.404 0.000 0.987 70 S CA -0.351 58.008 58.200 0.265 0.000 0.909 70 S CB -0.054 63.230 63.200 0.140 0.000 0.781 70 S HN 0.786 nan 8.310 nan 0.000 0.521 71 R N -0.332 120.338 120.500 0.284 0.000 2.734 71 R HA 0.726 5.063 4.340 -0.006 0.000 0.271 71 R C -1.482 174.738 176.300 -0.134 0.000 1.021 71 R CA -1.037 55.077 56.100 0.023 0.000 0.893 71 R CB 0.831 31.109 30.300 -0.037 0.000 1.244 71 R HN 0.277 nan 8.270 nan 0.000 0.464 72 F N -1.604 118.015 119.950 -0.552 0.000 2.741 72 F HA 0.769 5.294 4.527 -0.003 0.000 0.313 72 F C -2.069 173.530 175.800 -0.335 0.000 1.153 72 F CA -1.205 56.516 58.000 -0.464 0.000 0.931 72 F CB 1.369 39.980 39.000 -0.648 0.000 1.335 72 F HN 0.253 nan 8.300 nan 0.000 0.460 73 V N 2.110 121.788 119.914 -0.394 0.000 2.623 73 V HA 0.408 4.525 4.120 -0.006 0.000 0.304 73 V C -1.611 174.456 176.094 -0.045 0.000 1.054 73 V CA -0.551 61.509 62.300 -0.399 0.000 0.882 73 V CB 1.745 33.384 31.823 -0.307 0.000 1.002 73 V HN 0.766 nan 8.190 nan 0.000 0.424 74 F N 4.156 124.034 119.950 -0.120 0.000 2.361 74 F HA 0.631 5.155 4.527 -0.006 0.000 0.364 74 F C -0.078 175.588 175.800 -0.224 0.000 1.117 74 F CA -0.528 57.409 58.000 -0.104 0.000 1.071 74 F CB 1.080 40.106 39.000 0.043 0.000 1.188 74 F HN 0.545 nan 8.300 nan 0.000 0.464 75 D N 8.809 128.816 120.400 -0.654 0.000 2.456 75 D HA 0.282 4.919 4.640 -0.006 0.000 0.287 75 D C -2.893 172.973 176.300 -0.724 0.000 1.186 75 D CA -2.266 51.381 54.000 -0.589 0.000 0.916 75 D CB 1.020 41.530 40.800 -0.484 0.000 1.029 75 D HN 0.166 nan 8.370 nan 0.000 0.498 76 P HA 0.294 nan 4.420 nan 0.000 0.280 76 P C -0.747 176.315 177.300 -0.397 0.000 1.244 76 P CA -0.538 62.187 63.100 -0.626 0.000 0.784 76 P CB 1.523 32.865 31.700 -0.596 0.000 0.913 77 K N 1.559 121.786 120.400 -0.288 0.000 2.375 77 K HA 0.702 5.019 4.320 -0.006 0.000 0.249 77 K C -0.554 175.922 176.600 -0.205 0.000 0.942 77 K CA -0.728 55.426 56.287 -0.221 0.000 0.806 77 K CB 2.072 34.483 32.500 -0.148 0.000 1.227 77 K HN 0.427 nan 8.250 nan 0.000 0.430 78 A N 1.554 124.210 122.820 -0.273 0.000 2.301 78 A HA 0.350 4.666 4.320 -0.006 0.000 0.298 78 A C -0.937 176.201 177.584 -0.744 0.000 1.185 78 A CA -0.258 51.499 52.037 -0.467 0.000 0.830 78 A CB 0.365 19.165 19.000 -0.334 0.000 1.112 78 A HN 0.629 nan 8.150 nan 0.000 0.508 79 D N 1.702 121.636 120.400 -0.778 0.000 2.344 79 D HA 0.374 5.010 4.640 -0.006 0.000 0.239 79 D C -0.890 175.104 176.300 -0.509 0.000 1.064 79 D CA -0.173 53.487 54.000 -0.568 0.000 0.829 79 D CB 0.649 41.247 40.800 -0.337 0.000 1.129 79 D HN 0.413 nan 8.370 nan 0.000 0.506 80 Y N 1.537 121.725 120.300 -0.187 0.000 2.645 80 Y HA 0.363 4.909 4.550 -0.006 0.000 0.307 80 Y C 1.351 177.198 175.900 -0.090 0.000 1.151 80 Y CA -0.738 57.284 58.100 -0.130 0.000 1.291 80 Y CB 0.113 38.531 38.460 -0.070 0.000 1.135 80 Y HN 0.603 nan 8.280 nan 0.000 0.523 81 G N -0.000 108.799 108.800 -0.001 0.000 2.828 81 G HA2 0.201 4.158 3.960 -0.006 0.000 0.262 81 G HA3 0.201 4.158 3.960 -0.006 0.000 0.262 81 G C 0.818 175.713 174.900 -0.010 0.000 1.033 81 G CA 0.073 45.167 45.100 -0.010 0.000 1.248 81 G HN 1.123 nan 8.290 nan 0.000 0.551 82 G N -1.186 107.587 108.800 -0.045 0.000 2.659 82 G HA2 0.054 4.010 3.960 -0.006 0.000 0.212 82 G HA3 0.054 4.010 3.960 -0.006 0.000 0.212 82 G C 0.896 175.768 174.900 -0.046 0.000 1.226 82 G CA 1.160 46.234 45.100 -0.043 0.000 0.739 82 G HN 2.240 nan 8.290 nan 0.000 0.528 83 V N 1.232 121.137 119.914 -0.015 0.000 2.864 83 V HA 0.937 5.053 4.120 -0.006 0.000 0.314 83 V C 0.564 176.626 176.094 -0.054 0.000 1.073 83 V CA 1.039 63.333 62.300 -0.009 0.000 0.956 83 V CB 1.688 33.539 31.823 0.047 0.000 1.023 83 V HN 1.739 nan 8.190 nan 0.000 0.435 84 G N 3.960 112.688 108.800 -0.120 0.000 2.871 84 G HA2 0.768 4.725 3.960 -0.006 0.000 0.282 84 G HA3 0.768 4.725 3.960 -0.006 0.000 0.282 84 G C -1.242 173.547 174.900 -0.186 0.000 1.212 84 G CA 0.018 44.904 45.100 -0.356 0.000 0.812 84 G HN 1.084 nan 8.290 nan 0.000 0.547 85 E N -0.890 119.162 120.200 -0.247 0.000 2.416 85 E HA 0.337 4.684 4.350 -0.006 0.000 0.280 85 E C -1.591 174.927 176.600 -0.136 0.000 1.055 85 E CA -1.057 55.286 56.400 -0.094 0.000 0.825 85 E CB 0.814 30.535 29.700 0.035 0.000 1.312 85 E HN 0.217 nan 8.360 nan 0.000 0.452 86 N N 0.773 119.403 118.700 -0.117 0.000 2.518 86 N HA 0.289 5.026 4.740 -0.006 0.000 0.266 86 N C -0.704 174.588 175.510 -0.365 0.000 1.196 86 N CA 0.036 52.922 53.050 -0.273 0.000 0.947 86 N CB 0.521 38.815 38.487 -0.321 0.000 1.098 86 N HN 0.379 nan 8.380 nan 0.000 0.450 87 L N 1.986 122.928 121.223 -0.468 0.000 2.331 87 L HA 0.418 4.755 4.340 -0.006 0.000 0.275 87 L C -0.843 175.646 176.870 -0.634 0.000 1.022 87 L CA -0.810 53.821 54.840 -0.349 0.000 0.812 87 L CB 0.843 42.812 42.059 -0.151 0.000 1.257 87 L HN 0.412 nan 8.230 nan 0.000 0.435 88 Y N 1.660 121.969 120.300 0.015 0.000 2.331 88 Y HA 0.483 5.028 4.550 -0.008 0.000 0.334 88 Y C -0.001 175.927 175.900 0.046 0.000 0.960 88 Y CA -0.943 57.169 58.100 0.021 0.000 1.130 88 Y CB 1.968 40.433 38.460 0.009 0.000 1.164 88 Y HN 0.241 nan 8.280 nan 0.000 0.458 89 V N 0.634 120.654 119.914 0.176 0.000 2.667 89 V HA 0.498 4.615 4.120 -0.006 0.000 0.308 89 V C -0.058 176.124 176.094 0.147 0.000 1.048 89 V CA -0.794 61.600 62.300 0.157 0.000 0.928 89 V CB 1.612 33.540 31.823 0.176 0.000 1.004 89 V HN 0.829 nan 8.190 nan 0.000 0.444 90 H N 3.065 122.165 119.070 0.050 0.000 2.790 90 H HA 0.310 4.863 4.556 -0.005 0.000 0.358 90 H C 1.273 176.615 175.328 0.024 0.000 1.103 90 H CA 0.697 56.765 56.048 0.033 0.000 1.426 90 H CB 2.062 31.832 29.762 0.013 0.000 1.424 90 H HN 1.026 nan 8.280 nan 0.000 0.599 91 A N 4.118 126.792 122.820 -0.244 0.000 2.024 91 A HA -0.180 4.136 4.320 -0.006 0.000 0.220 91 A C 1.833 179.485 177.584 0.114 0.000 1.164 91 A CA 1.587 53.595 52.037 -0.047 0.000 0.643 91 A CB -0.131 18.802 19.000 -0.113 0.000 0.806 91 A HN 0.759 nan 8.150 nan 0.000 0.451 92 D N 0.269 120.893 120.400 0.373 0.000 2.264 92 D HA -0.071 4.566 4.640 -0.006 0.000 0.208 92 D C 0.453 176.811 176.300 0.096 0.000 0.966 92 D CA 0.973 55.099 54.000 0.211 0.000 0.864 92 D CB -0.257 40.636 40.800 0.155 0.000 0.933 92 D HN 0.386 nan 8.370 nan 0.000 0.499 93 D N -0.321 120.135 120.400 0.093 0.000 2.328 93 D HA 0.045 4.682 4.640 -0.006 0.000 0.226 93 D C -0.188 176.081 176.300 -0.051 0.000 1.066 93 D CA 0.167 54.182 54.000 0.025 0.000 0.861 93 D CB 0.779 41.602 40.800 0.039 0.000 0.912 93 D HN -0.008 nan 8.370 nan 0.000 0.521 94 V N 0.747 120.612 119.914 -0.081 0.000 2.577 94 V HA 0.327 4.444 4.120 -0.006 0.000 0.303 94 V C -0.394 175.638 176.094 -0.104 0.000 1.042 94 V CA -0.836 61.350 62.300 -0.191 0.000 0.872 94 V CB 2.679 34.315 31.823 -0.311 0.000 0.998 94 V HN -0.136 nan 8.190 nan 0.000 0.423 95 E N 4.017 124.147 120.200 -0.117 0.000 2.241 95 E HA 0.497 4.843 4.350 -0.006 0.000 0.263 95 E C -1.695 174.856 176.600 -0.083 0.000 0.882 95 E CA -0.539 55.820 56.400 -0.069 0.000 0.769 95 E CB 2.846 32.512 29.700 -0.056 0.000 1.185 95 E HN 0.511 nan 8.360 nan 0.000 0.415 96 F N 3.055 122.848 119.950 -0.262 0.000 2.482 96 F HA 0.431 4.956 4.527 -0.004 0.000 0.331 96 F C -1.210 174.504 175.800 -0.143 0.000 1.115 96 F CA -0.955 56.851 58.000 -0.324 0.000 0.955 96 F CB 1.253 39.942 39.000 -0.518 0.000 1.136 96 F HN 0.168 nan 8.300 nan 0.000 0.452 97 V N 7.727 127.171 119.914 -0.784 0.000 2.305 97 V HA 0.323 4.440 4.120 -0.006 0.000 0.275 97 V C -2.256 173.246 176.094 -0.986 0.000 1.020 97 V CA -2.054 59.864 62.300 -0.636 0.000 0.811 97 V CB 0.948 32.575 31.823 -0.327 0.000 1.031 97 V HN 0.643 nan 8.190 nan 0.000 0.439 98 P HA 0.072 nan 4.420 nan 0.000 0.261 98 P C 1.177 178.272 177.300 -0.341 0.000 1.165 98 P CA 1.728 64.429 63.100 -0.665 0.000 0.759 98 P CB 0.449 32.030 31.700 -0.198 0.000 0.772 99 G N 2.446 111.122 108.800 -0.207 0.000 2.212 99 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.266 99 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.266 99 G C 0.774 175.600 174.900 -0.123 0.000 0.978 99 G CA 0.650 45.687 45.100 -0.105 0.000 0.632 99 G HN 0.570 nan 8.290 nan 0.000 0.537 100 E N -1.064 119.011 120.200 -0.208 0.000 2.905 100 E HA 0.367 4.714 4.350 -0.006 0.000 0.197 100 E C 0.855 177.357 176.600 -0.163 0.000 1.016 100 E CA 0.710 57.021 56.400 -0.148 0.000 1.307 100 E CB 0.850 30.473 29.700 -0.127 0.000 1.255 100 E HN 0.812 nan 8.360 nan 0.000 0.527 101 S N -0.149 115.419 115.700 -0.221 0.000 2.611 101 S HA 0.498 4.964 4.470 -0.006 0.000 0.268 101 S C -1.837 172.714 174.600 -0.082 0.000 1.156 101 S CA -1.019 57.104 58.200 -0.129 0.000 0.817 101 S CB 1.809 64.953 63.200 -0.094 0.000 1.122 101 S HN 0.078 nan 8.310 nan 0.000 0.466 102 L N 1.176 122.407 121.223 0.013 0.000 2.439 102 L HA 0.667 5.003 4.340 -0.006 0.000 0.270 102 L C -1.631 175.276 176.870 0.061 0.000 0.972 102 L CA -0.279 54.586 54.840 0.042 0.000 0.836 102 L CB 1.462 43.552 42.059 0.052 0.000 1.255 102 L HN 1.009 nan 8.230 nan 0.000 0.404 103 K N 4.783 125.181 120.400 -0.002 0.000 2.426 103 K HA 0.602 4.918 4.320 -0.006 0.000 0.251 103 K C -1.652 174.964 176.600 0.027 0.000 0.941 103 K CA -0.559 55.694 56.287 -0.056 0.000 0.808 103 K CB 2.555 34.971 32.500 -0.139 0.000 1.265 103 K HN 0.575 nan 8.250 nan 0.000 0.432 104 W N 0.510 121.709 121.300 -0.167 0.000 2.844 104 W HA 0.575 5.233 4.660 -0.003 0.000 0.340 104 W C -0.668 175.795 176.519 -0.093 0.000 1.093 104 W CA -0.748 56.458 57.345 -0.233 0.000 1.212 104 W CB 0.914 30.175 29.460 -0.332 0.000 1.422 104 W HN 0.434 nan 8.180 nan 0.000 0.515 105 N N 2.228 120.989 118.700 0.103 0.000 2.697 105 N HA 0.171 4.908 4.740 -0.006 0.000 0.253 105 N C -1.814 173.745 175.510 0.081 0.000 1.604 105 N CA -0.381 52.706 53.050 0.061 0.000 0.772 105 N CB 0.782 39.276 38.487 0.011 0.000 1.267 105 N HN 0.362 nan 8.380 nan 0.000 0.510 106 V N 2.422 122.420 119.914 0.140 0.000 2.529 106 V HA 0.292 4.408 4.120 -0.006 0.000 0.292 106 V C 0.591 176.607 176.094 -0.130 0.000 1.028 106 V CA 0.260 62.584 62.300 0.039 0.000 1.074 106 V CB 0.172 32.056 31.823 0.101 0.000 0.958 106 V HN 0.362 nan 8.190 nan 0.000 0.481 107 R N 3.751 124.100 120.500 -0.251 0.000 2.744 107 R HA 0.454 4.791 4.340 -0.006 0.000 0.279 107 R C 0.261 176.160 176.300 -0.668 0.000 0.977 107 R CA -0.938 54.817 56.100 -0.574 0.000 0.906 107 R CB 1.172 31.379 30.300 -0.154 0.000 1.197 107 R HN 0.696 nan 8.270 nan 0.000 0.463 108 N N 0.977 118.976 118.700 -1.168 0.000 2.710 108 N HA -0.211 4.526 4.740 -0.006 0.000 0.249 108 N C -1.013 174.298 175.510 -0.330 0.000 1.059 108 N CA 0.669 53.397 53.050 -0.536 0.000 0.720 108 N CB -0.521 37.846 38.487 -0.201 0.000 0.983 108 N HN 0.284 nan 8.380 nan 0.000 0.544 109 L N 1.758 122.755 121.223 -0.377 0.000 2.261 109 L HA 0.258 4.594 4.340 -0.006 0.000 0.289 109 L C 0.201 176.990 176.870 -0.136 0.000 1.059 109 L CA -0.331 54.397 54.840 -0.187 0.000 0.816 109 L CB 0.601 42.567 42.059 -0.156 0.000 1.191 109 L HN -0.002 nan 8.230 nan 0.000 0.431 110 D N 4.199 124.562 120.400 -0.063 0.000 2.488 110 D HA 0.264 4.900 4.640 -0.006 0.000 0.238 110 D C -0.070 176.229 176.300 -0.003 0.000 1.138 110 D CA 0.640 54.625 54.000 -0.025 0.000 0.873 110 D CB 1.240 42.045 40.800 0.009 0.000 1.183 110 D HN 0.437 nan 8.370 nan 0.000 0.458 111 V N -1.218 118.697 119.914 0.002 0.000 3.181 111 V HA 0.543 4.659 4.120 -0.006 0.000 0.308 111 V C -0.282 175.881 176.094 0.114 0.000 1.214 111 V CA -1.236 61.109 62.300 0.076 0.000 1.053 111 V CB 1.942 33.735 31.823 -0.049 0.000 1.069 111 V HN 0.357 nan 8.190 nan 0.000 0.441 112 M N 1.317 121.047 119.600 0.216 0.000 2.291 112 M HA 0.415 4.892 4.480 -0.006 0.000 0.324 112 M C -1.778 174.601 176.300 0.132 0.000 1.148 112 M CA -1.453 53.913 55.300 0.110 0.000 1.104 112 M CB 1.621 34.206 32.600 -0.025 0.000 1.483 112 M HN 0.466 nan 8.290 nan 0.000 0.467 113 P HA -0.097 nan 4.420 nan 0.000 0.218 113 P C 0.944 178.295 177.300 0.085 0.000 1.148 113 P CA 1.381 64.522 63.100 0.067 0.000 0.822 113 P CB -0.071 31.643 31.700 0.023 0.000 0.784 114 I N -2.630 117.927 120.570 -0.022 0.000 3.010 114 I HA -0.136 4.030 4.170 -0.006 0.000 0.271 114 I C 0.988 177.215 176.117 0.184 0.000 1.293 114 I CA 0.036 61.303 61.300 -0.056 0.000 1.452 114 I CB -1.003 36.761 38.000 -0.393 0.000 1.082 114 I HN -0.125 nan 8.210 nan 0.000 0.484 115 F N 3.040 123.101 119.950 0.185 0.000 2.539 115 F HA -0.088 4.436 4.527 -0.006 0.000 0.393 115 F C 1.373 177.287 175.800 0.190 0.000 1.032 115 F CA 0.693 58.878 58.000 0.308 0.000 1.120 115 F CB 0.261 39.388 39.000 0.212 0.000 1.014 115 F HN 0.056 nan 8.300 nan 0.000 0.546 116 E N 2.148 122.268 120.200 -0.134 0.000 2.075 116 E HA 0.055 4.401 4.350 -0.006 0.000 0.193 116 E C 0.630 177.161 176.600 -0.115 0.000 0.950 116 E CA 1.017 57.389 56.400 -0.047 0.000 0.859 116 E CB 0.345 30.013 29.700 -0.054 0.000 0.846 116 E HN 0.686 nan 8.360 nan 0.000 0.467 117 T N -1.575 112.744 114.554 -0.392 0.000 2.669 117 T HA 0.522 4.869 4.350 -0.006 0.000 0.283 117 T C -1.182 173.310 174.700 -0.346 0.000 1.019 117 T CA -0.899 61.092 62.100 -0.181 0.000 1.039 117 T CB 1.184 70.017 68.868 -0.057 0.000 1.374 117 T HN 0.014 nan 8.240 nan 0.000 0.523 118 L N 1.358 122.582 121.223 0.003 0.000 2.298 118 L HA 0.808 5.144 4.340 -0.006 0.000 0.284 118 L C -0.341 176.521 176.870 -0.014 0.000 1.013 118 L CA -0.762 54.108 54.840 0.049 0.000 0.824 118 L CB 0.688 42.870 42.059 0.205 0.000 1.221 118 L HN 1.019 nan 8.230 nan 0.000 0.418 119 A N 5.497 128.279 122.820 -0.063 0.000 2.253 119 A HA 0.603 4.919 4.320 -0.006 0.000 0.316 119 A C -1.063 176.491 177.584 -0.051 0.000 1.327 119 A CA -0.426 51.629 52.037 0.030 0.000 0.917 119 A CB 0.368 19.420 19.000 0.086 0.000 1.162 119 A HN 0.674 nan 8.150 nan 0.000 0.535 120 L N 3.376 124.544 121.223 -0.092 0.000 2.277 120 L HA 0.446 4.783 4.340 -0.006 0.000 0.284 120 L C 0.343 176.912 176.870 -0.503 0.000 1.028 120 L CA -0.202 54.414 54.840 -0.372 0.000 0.835 120 L CB 0.846 42.660 42.059 -0.410 0.000 1.215 120 L HN 0.742 nan 8.230 nan 0.000 0.425 121 R N 5.352 125.357 120.500 -0.825 0.000 2.297 121 R HA 0.700 5.037 4.340 -0.006 0.000 0.308 121 R C -1.592 174.240 176.300 -0.780 0.000 1.029 121 R CA -0.445 54.940 56.100 -1.191 0.000 0.929 121 R CB 0.638 29.953 30.300 -1.640 0.000 1.046 121 R HN 0.719 nan 8.270 nan 0.000 0.461 122 L N 4.634 125.487 121.223 -0.617 0.000 2.401 122 L HA 0.547 4.883 4.340 -0.006 0.000 0.266 122 L C -1.001 175.665 176.870 -0.340 0.000 0.991 122 L CA -1.266 53.328 54.840 -0.410 0.000 0.818 122 L CB 2.235 44.104 42.059 -0.318 0.000 1.321 122 L HN 0.464 nan 8.230 nan 0.000 0.413 123 V N 4.228 123.991 119.914 -0.252 0.000 2.443 123 V HA 0.561 4.677 4.120 -0.006 0.000 0.293 123 V C -1.112 174.886 176.094 -0.160 0.000 1.021 123 V CA -0.273 61.902 62.300 -0.208 0.000 0.848 123 V CB 1.610 33.319 31.823 -0.190 0.000 0.998 123 V HN 0.602 nan 8.190 nan 0.000 0.424 124 L N 6.387 127.505 121.223 -0.175 0.000 2.298 124 L HA 0.603 4.939 4.340 -0.006 0.000 0.284 124 L C 0.571 177.410 176.870 -0.051 0.000 1.013 124 L CA -0.590 54.172 54.840 -0.130 0.000 0.824 124 L CB 1.616 43.499 42.059 -0.294 0.000 1.221 124 L HN 0.730 nan 8.230 nan 0.000 0.418 125 Q N 2.663 122.458 119.800 -0.008 0.000 2.461 125 Q HA -0.271 4.065 4.340 -0.006 0.000 0.273 125 Q C 1.133 177.138 176.000 0.008 0.000 1.163 125 Q CA 1.158 56.974 55.803 0.022 0.000 0.929 125 Q CB -1.055 27.719 28.738 0.060 0.000 1.334 125 Q HN 1.234 nan 8.270 nan 0.000 0.499 126 G N -0.801 107.982 108.800 -0.028 0.000 2.217 126 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.246 126 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.246 126 G C -0.198 174.694 174.900 -0.014 0.000 0.990 126 G CA 0.166 45.251 45.100 -0.026 0.000 0.627 126 G HN 0.371 nan 8.290 nan 0.000 0.522 127 D N 0.919 121.320 120.400 0.002 0.000 2.277 127 D HA 0.490 5.127 4.640 -0.006 0.000 0.249 127 D C 0.474 176.751 176.300 -0.038 0.000 1.134 127 D CA -0.058 53.963 54.000 0.034 0.000 0.863 127 D CB 2.013 42.903 40.800 0.150 0.000 1.143 127 D HN 0.145 nan 8.370 nan 0.000 0.458 128 V N 4.062 123.967 119.914 -0.014 0.000 2.465 128 V HA 0.451 4.568 4.120 -0.006 0.000 0.279 128 V C 0.561 176.649 176.094 -0.010 0.000 1.045 128 V CA -0.563 61.697 62.300 -0.068 0.000 0.938 128 V CB 0.980 32.787 31.823 -0.027 0.000 0.986 128 V HN 0.387 nan 8.190 nan 0.000 0.467 129 I N 0.501 121.005 120.570 -0.110 0.000 2.722 129 I HA 0.654 4.820 4.170 -0.006 0.000 0.295 129 I C -1.806 174.263 176.117 -0.080 0.000 1.161 129 I CA -0.796 60.514 61.300 0.017 0.000 1.032 129 I CB 2.246 40.261 38.000 0.024 0.000 1.244 129 I HN 0.515 nan 8.210 nan 0.000 0.421 130 W N 5.188 126.466 121.300 -0.037 0.000 2.573 130 W HA 0.743 5.398 4.660 -0.009 0.000 0.326 130 W C -1.060 175.440 176.519 -0.032 0.000 1.049 130 W CA -0.517 56.789 57.345 -0.065 0.000 1.220 130 W CB 1.827 31.250 29.460 -0.062 0.000 1.373 130 W HN 0.266 nan 8.180 nan 0.000 0.507 131 L N 2.730 124.051 121.223 0.164 0.000 2.319 131 L HA 0.681 5.018 4.340 -0.006 0.000 0.267 131 L C -0.309 176.639 176.870 0.130 0.000 1.011 131 L CA -1.172 53.749 54.840 0.135 0.000 0.818 131 L CB 1.743 43.865 42.059 0.105 0.000 1.316 131 L HN 0.306 nan 8.230 nan 0.000 0.432 132 R N 0.756 121.329 120.500 0.122 0.000 2.628 132 R HA 0.739 5.076 4.340 -0.006 0.000 0.288 132 R C -1.785 174.584 176.300 0.115 0.000 0.980 132 R CA -0.351 55.807 56.100 0.097 0.000 0.891 132 R CB 1.604 31.946 30.300 0.071 0.000 1.188 132 R HN 0.696 nan 8.270 nan 0.000 0.450 133 c N 5.062 123.732 118.600 0.118 0.000 2.446 133 c HA 0.664 5.231 4.570 -0.006 0.000 0.329 133 c C -1.106 173.077 174.090 0.154 0.000 1.166 133 c CA -0.489 55.932 56.329 0.154 0.000 1.341 133 c CB 0.953 43.585 42.510 0.203 0.000 1.970 133 c HN 0.635 nan 8.230 nan 0.000 0.452 134 V N 8.372 128.372 119.914 0.144 0.000 2.383 134 V HA 0.360 4.477 4.120 -0.006 0.000 0.275 134 V C -1.933 174.269 176.094 0.181 0.000 1.036 134 V CA -1.205 61.182 62.300 0.147 0.000 0.889 134 V CB 1.329 33.217 31.823 0.107 0.000 0.985 134 V HN 0.782 nan 8.190 nan 0.000 0.459 135 P HA 0.121 nan 4.420 nan 0.000 0.266 135 P C 0.401 177.814 177.300 0.188 0.000 1.195 135 P CA 0.160 63.399 63.100 0.232 0.000 0.768 135 P CB 0.982 32.839 31.700 0.261 0.000 0.838 136 E N 1.779 122.097 120.200 0.197 0.000 2.046 136 E HA 0.166 4.513 4.350 -0.006 0.000 0.199 136 E C 0.462 177.121 176.600 0.098 0.000 0.948 136 E CA 0.216 56.696 56.400 0.134 0.000 0.876 136 E CB -0.068 29.700 29.700 0.114 0.000 0.901 136 E HN 0.297 nan 8.360 nan 0.000 0.479 137 L N 0.000 121.260 121.223 0.062 0.000 2.949 137 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 137 L CA 0.000 54.841 54.840 0.002 0.000 0.813 137 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502