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 1mol_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 2 E N -0.804 119.365 120.200 -0.051 0.000 2.195 2 E HA 0.602 4.952 4.350 0.000 0.000 0.271 2 E C -1.616 174.941 176.600 -0.072 0.000 0.923 2 E CA -0.911 55.543 56.400 0.090 0.000 0.790 2 E CB 1.808 31.622 29.700 0.191 0.000 1.155 2 E HN 0.424 nan 8.360 nan 0.000 0.402 3 W N 2.195 123.538 121.300 0.072 0.000 2.819 3 W HA 0.349 5.009 4.660 0.000 0.000 0.337 3 W C -0.551 176.003 176.519 0.059 0.000 1.077 3 W CA -0.407 56.972 57.345 0.058 0.000 1.226 3 W CB 1.697 31.186 29.460 0.048 0.000 1.419 3 W HN 0.495 nan 8.180 nan 0.000 0.502 4 E N 1.292 121.676 120.200 0.308 0.000 2.412 4 E HA 0.616 4.966 4.350 0.000 0.000 0.279 4 E C -1.580 175.141 176.600 0.203 0.000 0.984 4 E CA -0.959 55.564 56.400 0.206 0.000 0.788 4 E CB 1.868 31.650 29.700 0.136 0.000 1.277 4 E HN 0.378 nan 8.360 nan 0.000 0.455 5 I N 2.369 123.033 120.570 0.157 0.000 2.440 5 I HA 0.393 4.563 4.170 0.000 0.000 0.294 5 I C 0.197 176.391 176.117 0.128 0.000 0.995 5 I CA -0.780 60.610 61.300 0.149 0.000 1.306 5 I CB 1.035 39.106 38.000 0.117 0.000 1.407 5 I HN 0.495 nan 8.210 nan 0.000 0.501 6 I N 0.733 121.389 120.570 0.142 0.000 2.957 6 I HA 0.655 4.825 4.170 0.000 0.000 0.310 6 I C -0.784 175.403 176.117 0.118 0.000 1.063 6 I CA -0.807 60.567 61.300 0.125 0.000 1.033 6 I CB 1.866 39.961 38.000 0.160 0.000 1.230 6 I HN 0.384 nan 8.210 nan 0.000 0.447 7 D N 1.206 121.665 120.400 0.099 0.000 2.506 7 D HA 0.451 5.091 4.640 0.000 0.000 0.272 7 D C 0.342 176.709 176.300 0.111 0.000 1.214 7 D CA -0.696 53.360 54.000 0.093 0.000 1.067 7 D CB 1.293 42.135 40.800 0.069 0.000 1.117 7 D HN 0.658 nan 8.370 nan 0.000 0.578 8 I N -1.214 119.416 120.570 0.100 0.000 3.801 8 I HA 0.506 4.676 4.170 0.000 0.000 0.338 8 I C 0.659 176.837 176.117 0.101 0.000 1.513 8 I CA -0.729 60.635 61.300 0.108 0.000 1.197 8 I CB 0.060 38.124 38.000 0.107 0.000 1.300 8 I HN 0.153 nan 8.210 nan 0.000 0.433 9 G N 2.229 111.088 108.800 0.098 0.000 2.489 9 G HA2 0.270 4.230 3.960 0.000 0.000 0.271 9 G HA3 0.270 4.230 3.960 0.000 0.000 0.271 9 G C -1.623 173.332 174.900 0.092 0.000 1.427 9 G CA -0.794 44.359 45.100 0.088 0.000 1.057 9 G HN 0.143 nan 8.290 nan 0.000 0.532 10 P HA -0.174 nan 4.420 nan 0.000 0.216 10 P C 1.677 179.009 177.300 0.053 0.000 1.153 10 P CA 1.027 64.163 63.100 0.061 0.000 0.858 10 P CB -0.033 31.701 31.700 0.057 0.000 0.789 11 F N 0.140 120.057 119.950 -0.054 0.000 2.126 11 F HA -0.199 4.328 4.527 0.000 0.000 0.299 11 F C 1.940 177.663 175.800 -0.128 0.000 1.096 11 F CA 1.901 59.840 58.000 -0.101 0.000 1.255 11 F CB -1.061 37.875 39.000 -0.107 0.000 0.997 11 F HN -0.128 nan 8.300 nan 0.000 0.479 12 T N -0.167 114.346 114.554 -0.069 0.000 2.942 12 T HA -0.124 4.226 4.350 0.000 0.000 0.265 12 T C 1.805 176.427 174.700 -0.131 0.000 1.062 12 T CA 1.165 63.171 62.100 -0.156 0.000 1.139 12 T CB -0.156 68.742 68.868 0.049 0.000 0.883 12 T HN 0.364 nan 8.240 nan 0.000 0.468 13 Q N 1.031 120.802 119.800 -0.050 0.000 2.084 13 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 13 Q C 2.181 178.018 176.000 -0.272 0.000 0.978 13 Q CA 1.096 56.883 55.803 -0.026 0.000 0.844 13 Q CB -0.103 28.663 28.738 0.047 0.000 0.898 13 Q HN 0.382 nan 8.270 nan 0.000 0.426 14 N N 0.303 118.840 118.700 -0.273 0.000 2.331 14 N HA -0.069 4.672 4.740 0.000 0.000 0.180 14 N C 1.713 177.029 175.510 -0.323 0.000 1.019 14 N CA 0.779 53.646 53.050 -0.306 0.000 0.881 14 N CB -0.010 38.324 38.487 -0.255 0.000 0.972 14 N HN 0.229 nan 8.380 nan 0.000 0.435 15 L N 0.221 121.193 121.223 -0.419 0.000 2.056 15 L HA -0.035 4.305 4.340 0.000 0.000 0.207 15 L C 2.447 179.253 176.870 -0.105 0.000 1.078 15 L CA 1.198 55.834 54.840 -0.340 0.000 0.749 15 L CB -0.788 40.949 42.059 -0.538 0.000 0.901 15 L HN 0.171 nan 8.230 nan 0.000 0.433 16 G N 0.041 108.772 108.800 -0.115 0.000 2.446 16 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 16 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 16 G C 1.671 176.476 174.900 -0.158 0.000 1.168 16 G CA 0.651 45.768 45.100 0.028 0.000 0.771 16 G HN 0.284 nan 8.290 nan 0.000 0.551 17 K N -0.543 119.498 120.400 -0.598 0.000 2.057 17 K HA -0.069 4.251 4.320 0.000 0.000 0.207 17 K C 2.169 178.668 176.600 -0.170 0.000 1.049 17 K CA 1.215 57.194 56.287 -0.513 0.000 0.931 17 K CB -0.355 31.815 32.500 -0.549 0.000 0.714 17 K HN 0.342 nan 8.250 nan 0.000 0.440 18 F N 1.835 121.656 119.950 -0.214 0.000 2.095 18 F HA -0.280 4.247 4.527 0.000 0.000 0.298 18 F C 2.206 177.963 175.800 -0.072 0.000 1.104 18 F CA 1.639 59.558 58.000 -0.135 0.000 1.232 18 F CB -0.407 38.504 39.000 -0.148 0.000 0.987 18 F HN -0.007 nan 8.300 nan 0.000 0.475 19 A N -0.090 122.744 122.820 0.024 0.000 1.908 19 A HA -0.154 4.167 4.320 0.000 0.000 0.218 19 A C 2.306 179.845 177.584 -0.074 0.000 1.181 19 A CA 2.144 54.209 52.037 0.047 0.000 0.627 19 A CB -1.422 17.761 19.000 0.306 0.000 0.818 19 A HN 0.314 nan 8.150 nan 0.000 0.445 20 V N 0.480 120.393 119.914 -0.003 0.000 2.358 20 V HA -0.215 3.905 4.120 0.000 0.000 0.246 20 V C 2.163 178.120 176.094 -0.228 0.000 1.047 20 V CA 2.235 64.483 62.300 -0.086 0.000 1.035 20 V CB -0.818 31.073 31.823 0.113 0.000 0.658 20 V HN 0.487 nan 8.190 nan 0.000 0.452 21 D N -0.281 119.984 120.400 -0.227 0.000 2.117 21 D HA -0.143 4.497 4.640 0.000 0.000 0.197 21 D C 2.290 178.389 176.300 -0.334 0.000 0.987 21 D CA 1.006 54.854 54.000 -0.253 0.000 0.829 21 D CB -0.157 40.501 40.800 -0.237 0.000 0.961 21 D HN 0.379 nan 8.370 nan 0.000 0.460 22 E N 0.431 120.342 120.200 -0.483 0.000 2.072 22 E HA -0.163 4.187 4.350 0.000 0.000 0.191 22 E C 2.002 178.384 176.600 -0.364 0.000 0.985 22 E CA 0.696 56.823 56.400 -0.455 0.000 0.801 22 E CB -0.116 29.221 29.700 -0.604 0.000 0.750 22 E HN 0.266 nan 8.360 nan 0.000 0.452 23 E N 1.214 121.126 120.200 -0.480 0.000 2.106 23 E HA -0.118 4.232 4.350 0.000 0.000 0.192 23 E C 1.612 177.982 176.600 -0.382 0.000 0.984 23 E CA 0.897 56.945 56.400 -0.586 0.000 0.806 23 E CB -0.184 28.701 29.700 -1.357 0.000 0.750 23 E HN 0.063 nan 8.360 nan 0.000 0.458 24 N N 0.496 119.007 118.700 -0.314 0.000 2.289 24 N HA -0.109 4.631 4.740 0.000 0.000 0.184 24 N C 1.282 176.699 175.510 -0.156 0.000 1.016 24 N CA 0.950 53.882 53.050 -0.197 0.000 0.872 24 N CB -0.049 38.347 38.487 -0.151 0.000 0.973 24 N HN 0.258 nan 8.380 nan 0.000 0.433 25 K N 0.171 120.469 120.400 -0.171 0.000 2.217 25 K HA 0.068 4.388 4.320 0.000 0.000 0.202 25 K C 1.884 178.415 176.600 -0.115 0.000 1.051 25 K CA 0.553 56.762 56.287 -0.129 0.000 0.952 25 K CB 0.161 32.582 32.500 -0.131 0.000 0.736 25 K HN 0.183 nan 8.250 nan 0.000 0.453 26 I N -0.200 120.287 120.570 -0.138 0.000 2.277 26 I HA -0.115 4.055 4.170 0.000 0.000 0.243 26 I C 1.579 177.633 176.117 -0.105 0.000 1.094 26 I CA 1.281 62.513 61.300 -0.114 0.000 1.393 26 I CB -0.128 37.795 38.000 -0.129 0.000 1.078 26 I HN 0.451 nan 8.210 nan 0.000 0.417 27 G N 0.050 108.781 108.800 -0.115 0.000 2.175 27 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 27 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 27 G C 0.894 175.731 174.900 -0.105 0.000 0.982 27 G CA 0.524 45.569 45.100 -0.092 0.000 0.641 27 G HN 0.261 nan 8.290 nan 0.000 0.527 28 Q N -0.666 119.038 119.800 -0.161 0.000 2.291 28 Q HA 0.078 4.419 4.340 0.000 0.000 0.206 28 Q C 1.329 177.089 176.000 -0.400 0.000 0.976 28 Q CA 1.498 57.121 55.803 -0.300 0.000 0.875 28 Q CB -0.259 28.221 28.738 -0.429 0.000 0.927 28 Q HN 0.780 nan 8.270 nan 0.000 0.450 29 Y N -1.410 118.860 120.300 -0.050 0.000 2.696 29 Y HA 0.431 4.981 4.550 0.001 0.000 0.260 29 Y C 1.107 177.003 175.900 -0.007 0.000 1.165 29 Y CA -0.021 58.082 58.100 0.004 0.000 1.189 29 Y CB 0.400 38.851 38.460 -0.016 0.000 1.180 29 Y HN 0.107 nan 8.280 nan 0.000 0.538 30 G N 1.076 109.913 108.800 0.063 0.000 2.601 30 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 30 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 30 G C -0.336 174.577 174.900 0.022 0.000 1.294 30 G CA -0.774 44.349 45.100 0.039 0.000 0.912 30 G HN 0.228 nan 8.290 nan 0.000 0.574 31 R N -0.124 120.388 120.500 0.020 0.000 2.254 31 R HA 0.534 4.875 4.340 0.000 0.000 0.318 31 R C 0.074 176.386 176.300 0.021 0.000 1.031 31 R CA -0.344 55.757 56.100 0.001 0.000 0.905 31 R CB 0.316 30.618 30.300 0.002 0.000 1.050 31 R HN 0.433 nan 8.270 nan 0.000 0.456 32 L N 1.221 122.444 121.223 -0.001 0.000 2.330 32 L HA 0.512 4.852 4.340 0.000 0.000 0.271 32 L C 0.398 177.297 176.870 0.048 0.000 1.013 32 L CA -0.687 54.172 54.840 0.031 0.000 0.816 32 L CB 2.111 44.155 42.059 -0.025 0.000 1.287 32 L HN 0.459 nan 8.230 nan 0.000 0.435 33 T N 0.803 115.412 114.554 0.093 0.000 2.886 33 T HA 0.414 4.764 4.350 0.000 0.000 0.292 33 T C -0.936 173.870 174.700 0.177 0.000 1.012 33 T CA -0.418 61.752 62.100 0.117 0.000 0.982 33 T CB 0.737 69.656 68.868 0.086 0.000 1.018 33 T HN 0.295 nan 8.240 nan 0.000 0.451 34 F N 4.690 124.675 119.950 0.058 0.000 2.538 34 F HA 0.332 4.859 4.527 0.000 0.000 0.371 34 F C 0.886 176.738 175.800 0.087 0.000 1.087 34 F CA 0.488 58.538 58.000 0.083 0.000 1.250 34 F CB 0.508 39.544 39.000 0.060 0.000 1.110 34 F HN 0.778 nan 8.300 nan 0.000 0.570 35 N N 2.987 121.298 118.700 -0.649 0.000 2.742 35 N HA 0.184 4.924 4.740 0.000 0.000 0.233 35 N C -0.908 174.047 175.510 -0.925 0.000 1.033 35 N CA -0.393 52.330 53.050 -0.546 0.000 0.993 35 N CB 0.327 38.680 38.487 -0.222 0.000 1.544 35 N HN 0.478 nan 8.380 nan 0.000 0.459 36 K N 0.352 120.175 120.400 -0.962 0.000 2.625 36 K HA 0.388 4.708 4.320 0.000 0.000 0.284 36 K C -2.130 174.404 176.600 -0.109 0.000 0.984 36 K CA -0.447 55.567 56.287 -0.455 0.000 0.865 36 K CB 2.031 34.474 32.500 -0.094 0.000 1.468 36 K HN -0.237 nan 8.250 nan 0.000 0.407 37 V N 4.355 124.360 119.914 0.152 0.000 2.459 37 V HA 0.512 4.632 4.120 0.000 0.000 0.295 37 V C -0.000 176.185 176.094 0.152 0.000 1.029 37 V CA -0.739 61.686 62.300 0.208 0.000 0.874 37 V CB 1.244 33.224 31.823 0.263 0.000 0.985 37 V HN 0.661 nan 8.190 nan 0.000 0.438 38 I N 1.714 122.361 120.570 0.129 0.000 2.750 38 I HA 0.706 4.876 4.170 0.000 0.000 0.308 38 I C 0.192 176.352 176.117 0.070 0.000 1.016 38 I CA -1.131 60.219 61.300 0.084 0.000 1.098 38 I CB 1.520 39.546 38.000 0.044 0.000 1.279 38 I HN 0.429 nan 8.210 nan 0.000 0.454 39 R N 2.444 122.966 120.500 0.035 0.000 2.694 39 R HA 0.322 4.662 4.340 0.000 0.000 0.268 39 R C -2.245 174.032 176.300 -0.039 0.000 1.061 39 R CA -1.126 54.995 56.100 0.034 0.000 1.133 39 R CB -0.119 30.194 30.300 0.022 0.000 1.020 39 R HN 0.532 nan 8.270 nan 0.000 0.475 40 P HA 0.119 nan 4.420 nan 0.000 0.286 40 P C -0.899 176.531 177.300 0.218 0.000 1.261 40 P CA -0.550 62.622 63.100 0.120 0.000 0.821 40 P CB 1.199 32.962 31.700 0.105 0.000 1.013 41 C N 5.009 124.423 119.300 0.190 0.000 2.322 41 C HA 0.640 5.100 4.460 0.000 0.000 0.324 41 C C -0.025 175.103 174.990 0.231 0.000 1.284 41 C CA -0.567 58.581 59.018 0.216 0.000 1.606 41 C CB -0.894 26.963 27.740 0.194 0.000 2.251 41 C HN 0.522 nan 8.230 nan 0.000 0.502 42 M N 5.434 125.193 119.600 0.265 0.000 2.404 42 M HA 0.436 4.916 4.480 0.000 0.000 0.338 42 M C -0.498 175.986 176.300 0.307 0.000 1.150 42 M CA -0.276 55.215 55.300 0.318 0.000 1.016 42 M CB 1.904 34.751 32.600 0.411 0.000 1.672 42 M HN 0.659 nan 8.290 nan 0.000 0.448 43 K N 3.193 123.733 120.400 0.232 0.000 2.376 43 K HA 0.387 4.707 4.320 0.000 0.000 0.257 43 K C -1.365 175.134 176.600 -0.168 0.000 0.939 43 K CA -0.634 55.661 56.287 0.014 0.000 0.809 43 K CB 1.855 34.392 32.500 0.062 0.000 1.121 43 K HN 0.644 nan 8.250 nan 0.000 0.425 44 K N 3.003 123.096 120.400 -0.511 0.000 2.185 44 K HA 0.250 4.570 4.320 0.000 0.000 0.269 44 K C -1.167 175.139 176.600 -0.490 0.000 0.987 44 K CA -0.381 55.349 56.287 -0.928 0.000 0.865 44 K CB 1.517 33.167 32.500 -1.417 0.000 1.090 44 K HN 0.593 nan 8.250 nan 0.000 0.450 45 T N 4.917 119.235 114.554 -0.394 0.000 2.794 45 T HA 0.420 4.770 4.350 0.000 0.000 0.280 45 T C 0.020 174.413 174.700 -0.512 0.000 0.987 45 T CA -0.516 61.361 62.100 -0.372 0.000 0.993 45 T CB 0.618 69.318 68.868 -0.280 0.000 0.939 45 T HN 0.446 nan 8.240 nan 0.000 0.449 46 I N 2.954 123.175 120.570 -0.581 0.000 2.412 46 I HA 0.457 4.627 4.170 0.000 0.000 0.296 46 I C -0.815 174.965 176.117 -0.561 0.000 0.987 46 I CA -0.842 60.211 61.300 -0.411 0.000 1.180 46 I CB 1.127 38.947 38.000 -0.301 0.000 1.340 46 I HN 0.578 nan 8.210 nan 0.000 0.455 47 Y N 3.614 123.811 120.300 -0.171 0.000 2.549 47 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 47 Y C 0.027 175.849 175.900 -0.131 0.000 1.053 47 Y CA -0.666 57.334 58.100 -0.165 0.000 1.105 47 Y CB 1.770 40.152 38.460 -0.130 0.000 1.258 47 Y HN 0.538 nan 8.280 nan 0.000 0.478 48 E N -0.361 119.863 120.200 0.039 0.000 2.446 48 E HA 0.483 4.833 4.350 0.000 0.000 0.276 48 E C -0.782 175.818 176.600 0.000 0.000 0.969 48 E CA -0.892 55.507 56.400 -0.002 0.000 0.800 48 E CB 1.838 31.512 29.700 -0.044 0.000 1.341 48 E HN 0.828 nan 8.360 nan 0.000 0.460 49 N N 0.475 119.169 118.700 -0.010 0.000 1.149 49 N HA -0.328 4.412 4.740 0.000 0.000 0.118 49 N C -0.321 175.178 175.510 -0.017 0.000 0.756 49 N CA 1.737 54.778 53.050 -0.015 0.000 0.861 49 N CB -0.646 37.830 38.487 -0.020 0.000 1.099 49 N HN 0.847 nan 8.380 nan 0.000 0.597 50 E N 2.559 122.745 120.200 -0.023 0.000 1.998 50 E HA 0.085 4.435 4.350 0.000 0.000 0.257 50 E C -0.598 175.980 176.600 -0.037 0.000 1.038 50 E CA -0.208 56.172 56.400 -0.032 0.000 0.869 50 E CB 0.141 29.823 29.700 -0.029 0.000 1.135 50 E HN 0.364 nan 8.360 nan 0.000 0.430 51 R N 2.222 122.692 120.500 -0.050 0.000 3.502 51 R HA -0.147 4.193 4.340 0.000 0.000 0.266 51 R C -0.704 175.639 176.300 0.072 0.000 1.077 51 R CA 0.965 57.021 56.100 -0.074 0.000 0.718 51 R CB -1.385 28.810 30.300 -0.176 0.000 1.120 51 R HN 0.651 nan 8.270 nan 0.000 0.457 52 E N 0.858 121.091 120.200 0.055 0.000 2.283 52 E HA 0.248 4.598 4.350 0.000 0.000 0.278 52 E C 0.701 177.237 176.600 -0.108 0.000 1.027 52 E CA -0.578 55.797 56.400 -0.042 0.000 0.843 52 E CB 1.094 30.739 29.700 -0.091 0.000 1.062 52 E HN 0.190 nan 8.360 nan 0.000 0.401 53 I N 2.833 123.157 120.570 -0.411 0.000 2.471 53 I HA -0.026 4.144 4.170 0.000 0.000 0.286 53 I C 1.681 177.409 176.117 -0.648 0.000 1.079 53 I CA 0.238 61.100 61.300 -0.731 0.000 1.398 53 I CB 0.579 37.996 38.000 -0.972 0.000 1.403 53 I HN 0.521 nan 8.210 nan 0.000 0.530 54 K N 4.770 124.886 120.400 -0.473 0.000 2.168 54 K HA 0.232 4.552 4.320 0.000 0.000 0.201 54 K C 0.732 177.169 176.600 -0.271 0.000 1.049 54 K CA 0.718 56.836 56.287 -0.280 0.000 0.974 54 K CB 0.399 32.777 32.500 -0.204 0.000 0.792 54 K HN 0.893 nan 8.250 nan 0.000 0.463 55 G N -1.461 107.053 108.800 -0.476 0.000 2.427 55 G HA2 0.335 4.296 3.960 0.000 0.000 0.306 55 G HA3 0.335 4.296 3.960 0.000 0.000 0.306 55 G C -1.925 172.484 174.900 -0.818 0.000 1.280 55 G CA -0.858 43.939 45.100 -0.505 0.000 0.837 55 G HN 0.073 nan 8.290 nan 0.000 0.482 56 Y N -0.442 119.737 120.300 -0.203 0.000 2.609 56 Y HA 0.743 5.293 4.550 0.000 0.000 0.342 56 Y C -0.051 175.605 175.900 -0.407 0.000 1.058 56 Y CA -0.890 56.983 58.100 -0.378 0.000 1.055 56 Y CB 2.440 40.605 38.460 -0.491 0.000 1.292 56 Y HN 0.495 nan 8.280 nan 0.000 0.476 57 E N 0.593 120.576 120.200 -0.362 0.000 2.314 57 E HA 0.440 4.791 4.350 0.000 0.000 0.272 57 E C -2.015 174.348 176.600 -0.395 0.000 0.884 57 E CA -0.969 55.261 56.400 -0.282 0.000 0.753 57 E CB 2.449 32.051 29.700 -0.163 0.000 1.213 57 E HN 0.487 nan 8.360 nan 0.000 0.432 58 Y N 0.960 121.295 120.300 0.058 0.000 2.350 58 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 58 Y C -0.080 175.874 175.900 0.090 0.000 0.961 58 Y CA -0.809 57.337 58.100 0.077 0.000 1.100 58 Y CB 1.749 40.242 38.460 0.055 0.000 1.179 58 Y HN 0.244 nan 8.280 nan 0.000 0.454 59 Q N 3.832 123.786 119.800 0.257 0.000 2.347 59 Q HA 0.554 4.894 4.340 0.000 0.000 0.262 59 Q C -1.475 174.594 176.000 0.114 0.000 0.980 59 Q CA -0.818 55.078 55.803 0.156 0.000 0.867 59 Q CB 1.888 30.724 28.738 0.163 0.000 1.242 59 Q HN 0.518 nan 8.270 nan 0.000 0.453 60 L N 2.155 123.395 121.223 0.028 0.000 2.354 60 L HA 0.461 4.801 4.340 0.000 0.000 0.269 60 L C -1.177 175.621 176.870 -0.119 0.000 1.005 60 L CA -0.574 54.290 54.840 0.039 0.000 0.819 60 L CB 1.263 43.368 42.059 0.078 0.000 1.311 60 L HN 0.489 nan 8.230 nan 0.000 0.423 61 Y N 1.610 121.903 120.300 -0.012 0.000 2.331 61 Y HA 0.647 5.197 4.550 0.000 0.000 0.338 61 Y C -0.368 175.479 175.900 -0.088 0.000 0.976 61 Y CA -0.658 57.386 58.100 -0.093 0.000 1.137 61 Y CB 1.673 40.064 38.460 -0.114 0.000 1.172 61 Y HN 0.161 nan 8.280 nan 0.000 0.478 62 V N 4.308 124.226 119.914 0.007 0.000 2.577 62 V HA 0.276 4.396 4.120 0.000 0.000 0.303 62 V C -1.095 174.985 176.094 -0.022 0.000 1.042 62 V CA -1.404 60.932 62.300 0.060 0.000 0.872 62 V CB 1.223 33.144 31.823 0.163 0.000 0.998 62 V HN 0.476 nan 8.190 nan 0.000 0.423 63 Y N 2.778 123.096 120.300 0.029 0.000 2.336 63 Y HA 0.671 5.221 4.550 0.000 0.000 0.335 63 Y C 0.550 176.466 175.900 0.026 0.000 1.046 63 Y CA -0.141 57.957 58.100 -0.003 0.000 1.198 63 Y CB 1.573 39.973 38.460 -0.100 0.000 1.182 63 Y HN 0.797 nan 8.280 nan 0.000 0.502 64 A N 1.885 124.921 122.820 0.360 0.000 2.408 64 A HA 0.563 4.883 4.320 0.000 0.000 0.295 64 A C 0.190 177.961 177.584 0.312 0.000 1.040 64 A CA -0.686 51.537 52.037 0.309 0.000 0.707 64 A CB 0.727 19.946 19.000 0.365 0.000 1.235 64 A HN 0.760 nan 8.150 nan 0.000 0.418 65 S N 2.282 118.092 115.700 0.183 0.000 3.549 65 S HA -0.165 4.305 4.470 0.000 0.000 0.366 65 S C 0.370 175.051 174.600 0.135 0.000 1.012 65 S CA 1.417 59.703 58.200 0.143 0.000 1.141 65 S CB -1.157 62.139 63.200 0.161 0.000 0.910 65 S HN 1.129 nan 8.310 nan 0.000 0.471 66 D N -1.189 119.277 120.400 0.110 0.000 3.077 66 D HA -0.161 4.479 4.640 0.000 0.000 0.217 66 D C 0.124 176.511 176.300 0.144 0.000 1.162 66 D CA 1.915 55.960 54.000 0.075 0.000 0.943 66 D CB -0.573 40.232 40.800 0.008 0.000 1.122 66 D HN 0.719 nan 8.370 nan 0.000 0.413 67 K N -0.238 120.256 120.400 0.157 0.000 2.208 67 K HA 0.599 4.919 4.320 0.000 0.000 0.247 67 K C -0.326 176.112 176.600 -0.270 0.000 0.953 67 K CA -1.000 55.230 56.287 -0.095 0.000 0.837 67 K CB 2.134 34.480 32.500 -0.257 0.000 1.131 67 K HN -0.086 nan 8.250 nan 0.000 0.431 68 L N 3.048 123.955 121.223 -0.526 0.000 2.272 68 L HA 0.508 4.849 4.340 0.000 0.000 0.289 68 L C -1.610 174.812 176.870 -0.747 0.000 1.032 68 L CA -0.010 54.436 54.840 -0.657 0.000 0.810 68 L CB 0.201 41.883 42.059 -0.628 0.000 1.205 68 L HN 0.450 nan 8.230 nan 0.000 0.422 69 F N 3.812 123.558 119.950 -0.340 0.000 2.579 69 F HA 0.648 5.175 4.527 0.000 0.000 0.324 69 F C 0.294 175.805 175.800 -0.482 0.000 1.058 69 F CA -0.877 56.837 58.000 -0.477 0.000 0.944 69 F CB 1.356 39.834 39.000 -0.870 0.000 1.245 69 F HN 0.215 nan 8.300 nan 0.000 0.477 70 R N 1.618 121.928 120.500 -0.316 0.000 2.255 70 R HA 0.758 5.098 4.340 0.000 0.000 0.326 70 R C -1.019 175.062 176.300 -0.365 0.000 0.986 70 R CA -0.606 55.248 56.100 -0.409 0.000 0.847 70 R CB 1.379 31.455 30.300 -0.373 0.000 1.111 70 R HN 0.764 nan 8.270 nan 0.000 0.452 71 A N 3.197 125.849 122.820 -0.280 0.000 2.355 71 A HA 0.540 4.860 4.320 0.000 0.000 0.317 71 A C -1.089 176.503 177.584 0.014 0.000 1.094 71 A CA -0.769 51.191 52.037 -0.128 0.000 0.764 71 A CB 1.301 20.276 19.000 -0.042 0.000 1.230 71 A HN 0.512 nan 8.150 nan 0.000 0.448 72 D N 1.381 121.835 120.400 0.091 0.000 2.375 72 D HA 0.628 5.268 4.640 0.000 0.000 0.247 72 D C -0.813 175.594 176.300 0.178 0.000 1.061 72 D CA 0.227 54.302 54.000 0.125 0.000 0.834 72 D CB 1.775 42.638 40.800 0.105 0.000 1.247 72 D HN 0.422 nan 8.370 nan 0.000 0.489 73 I N 1.014 121.713 120.570 0.216 0.000 2.545 73 I HA 0.266 4.436 4.170 0.000 0.000 0.292 73 I C 0.071 176.315 176.117 0.212 0.000 1.040 73 I CA -0.702 60.750 61.300 0.253 0.000 1.068 73 I CB 2.011 40.178 38.000 0.279 0.000 1.251 73 I HN 0.242 nan 8.210 nan 0.000 0.424 74 S N 3.641 119.434 115.700 0.155 0.000 2.549 74 S HA 0.647 5.117 4.470 0.000 0.000 0.297 74 S C -0.749 173.914 174.600 0.105 0.000 1.115 74 S CA -0.735 57.520 58.200 0.092 0.000 1.059 74 S CB 2.197 65.430 63.200 0.054 0.000 1.046 74 S HN 0.680 nan 8.310 nan 0.000 0.506 75 E N 0.763 121.034 120.200 0.120 0.000 2.265 75 E HA 0.242 4.592 4.350 0.000 0.000 0.262 75 E C -1.828 174.838 176.600 0.110 0.000 0.889 75 E CA -0.424 56.070 56.400 0.156 0.000 0.789 75 E CB 1.389 31.299 29.700 0.351 0.000 1.221 75 E HN 0.753 nan 8.360 nan 0.000 0.414 76 D N 2.721 123.151 120.400 0.051 0.000 2.390 76 D HA -0.016 4.624 4.640 0.000 0.000 0.249 76 D C 0.586 176.907 176.300 0.034 0.000 1.144 76 D CA 0.168 54.180 54.000 0.019 0.000 0.880 76 D CB 0.649 41.455 40.800 0.011 0.000 1.182 76 D HN 0.489 nan 8.370 nan 0.000 0.451 77 Y N 4.025 124.257 120.300 -0.113 0.000 2.163 77 Y HA -0.137 4.414 4.550 0.000 0.000 0.288 77 Y C 1.729 177.613 175.900 -0.028 0.000 1.136 77 Y CA 1.578 59.623 58.100 -0.093 0.000 1.147 77 Y CB 0.178 38.498 38.460 -0.232 0.000 0.987 77 Y HN 0.404 nan 8.280 nan 0.000 0.509 78 K N -0.910 119.530 120.400 0.067 0.000 2.025 78 K HA -0.126 4.195 4.320 0.000 0.000 0.207 78 K C 1.997 178.568 176.600 -0.047 0.000 1.049 78 K CA 2.017 58.310 56.287 0.010 0.000 0.933 78 K CB -0.406 32.130 32.500 0.061 0.000 0.714 78 K HN 0.479 nan 8.250 nan 0.000 0.438 79 T N -2.044 112.494 114.554 -0.026 0.000 3.065 79 T HA 0.108 4.458 4.350 0.000 0.000 0.252 79 T C 0.578 175.256 174.700 -0.036 0.000 1.099 79 T CA -0.292 61.792 62.100 -0.026 0.000 1.063 79 T CB 0.008 68.872 68.868 -0.007 0.000 0.948 79 T HN 0.142 nan 8.240 nan 0.000 0.506 80 R N 0.586 121.059 120.500 -0.045 0.000 3.863 80 R HA -0.111 4.229 4.340 0.000 0.000 0.313 80 R C 0.633 176.921 176.300 -0.021 0.000 1.202 80 R CA 0.532 56.616 56.100 -0.028 0.000 0.852 80 R CB -2.444 27.830 30.300 -0.044 0.000 1.292 80 R HN 0.644 nan 8.270 nan 0.000 0.519 81 G N 0.836 109.628 108.800 -0.013 0.000 2.390 81 G HA2 0.406 4.366 3.960 0.000 0.000 0.270 81 G HA3 0.406 4.366 3.960 0.000 0.000 0.270 81 G C 0.054 174.936 174.900 -0.030 0.000 1.211 81 G CA -0.553 44.537 45.100 -0.016 0.000 0.842 81 G HN 0.109 nan 8.290 nan 0.000 0.519 82 R N 0.850 121.291 120.500 -0.098 0.000 2.604 82 R HA 0.598 4.938 4.340 0.000 0.000 0.287 82 R C -0.276 176.051 176.300 0.046 0.000 0.970 82 R CA -0.767 55.212 56.100 -0.202 0.000 0.946 82 R CB 2.046 31.842 30.300 -0.841 0.000 1.127 82 R HN 0.548 nan 8.270 nan 0.000 0.473 83 K N 2.270 122.765 120.400 0.158 0.000 2.525 83 K HA 0.229 4.549 4.320 0.000 0.000 0.254 83 K C -1.574 175.227 176.600 0.336 0.000 0.934 83 K CA -0.854 55.602 56.287 0.282 0.000 0.802 83 K CB 1.629 34.217 32.500 0.147 0.000 1.295 83 K HN 0.324 nan 8.250 nan 0.000 0.433 84 L N 6.083 127.496 121.223 0.316 0.000 2.369 84 L HA 0.208 4.548 4.340 0.000 0.000 0.279 84 L C 0.212 177.179 176.870 0.161 0.000 1.108 84 L CA 0.283 55.266 54.840 0.238 0.000 0.852 84 L CB 0.451 42.563 42.059 0.088 0.000 1.169 84 L HN 0.861 nan 8.230 nan 0.000 0.452 85 L N 4.802 126.121 121.223 0.161 0.000 2.145 85 L HA 0.196 4.536 4.340 0.000 0.000 0.201 85 L C 0.754 177.696 176.870 0.120 0.000 1.075 85 L CA 0.406 55.319 54.840 0.121 0.000 0.773 85 L CB -0.256 41.868 42.059 0.109 0.000 0.936 85 L HN 0.716 nan 8.230 nan 0.000 0.451 86 R N -1.226 119.362 120.500 0.147 0.000 2.663 86 R HA 0.419 4.760 4.340 0.000 0.000 0.267 86 R C -1.957 174.481 176.300 0.230 0.000 1.038 86 R CA -0.680 55.519 56.100 0.166 0.000 0.886 86 R CB 1.657 32.029 30.300 0.119 0.000 1.249 86 R HN -0.176 nan 8.270 nan 0.000 0.463 87 F N 1.496 121.486 119.950 0.067 0.000 2.730 87 F HA 0.501 5.029 4.527 0.000 0.000 0.335 87 F C -1.779 174.100 175.800 0.130 0.000 1.212 87 F CA -0.357 57.668 58.000 0.043 0.000 1.016 87 F CB 2.029 41.019 39.000 -0.016 0.000 1.290 87 F HN 0.739 nan 8.300 nan 0.000 0.495 88 N N 3.086 121.822 118.700 0.060 0.000 2.235 88 N HA 0.891 5.631 4.740 0.000 0.000 0.293 88 N C -0.532 175.079 175.510 0.168 0.000 1.083 88 N CA -0.556 52.627 53.050 0.221 0.000 0.801 88 N CB 2.427 40.997 38.487 0.138 0.000 1.559 88 N HN 0.913 nan 8.380 nan 0.000 0.472 89 G N 0.528 109.491 108.800 0.272 0.000 2.333 89 G HA2 0.220 4.180 3.960 0.000 0.000 0.288 89 G HA3 0.220 4.180 3.960 0.000 0.000 0.288 89 G C -3.113 171.817 174.900 0.050 0.000 1.286 89 G CA -0.744 44.369 45.100 0.022 0.000 0.865 89 G HN 0.385 nan 8.290 nan 0.000 0.506 90 P HA 0.439 nan 4.420 nan 0.000 0.269 90 P C 0.057 177.239 177.300 -0.198 0.000 1.209 90 P CA -0.264 62.587 63.100 -0.416 0.000 0.776 90 P CB 1.239 32.731 31.700 -0.346 0.000 0.876 91 V N -0.083 119.703 119.914 -0.214 0.000 2.815 91 V HA 0.742 4.862 4.120 0.000 0.000 0.314 91 V C -2.443 173.608 176.094 -0.072 0.000 1.064 91 V CA -2.741 59.504 62.300 -0.092 0.000 0.952 91 V CB 1.425 33.219 31.823 -0.048 0.000 1.020 91 V HN 0.411 nan 8.190 nan 0.000 0.439 92 P HA 0.374 nan 4.420 nan 0.000 0.271 92 P C -2.769 174.507 177.300 -0.041 0.000 1.218 92 P CA -1.201 61.881 63.100 -0.030 0.000 0.780 92 P CB -0.173 31.517 31.700 -0.016 0.000 0.901 93 P HA 0.115 nan 4.420 nan 0.000 0.267 93 P C -1.923 175.263 177.300 -0.191 0.000 1.200 93 P CA -0.598 62.410 63.100 -0.154 0.000 0.772 93 P CB -0.844 30.803 31.700 -0.088 0.000 0.855 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 62.931 63.100 -0.282 0.000 0.800 94 P CB 0.000 31.381 31.700 -0.532 0.000 0.726