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 1iv7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE DATA SEQUENCE GFREIKGYEY QLYVYASDKL FRADISEDYK TRGRKLLRFN GPVPPP 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.923 174.900 0.039 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 E N -0.184 119.919 120.200 -0.161 0.000 2.354 2 E HA 0.596 4.949 4.350 0.005 0.000 0.283 2 E C -1.698 174.752 176.600 -0.248 0.000 0.938 2 E CA -0.829 55.542 56.400 -0.049 0.000 0.777 2 E CB 2.093 31.859 29.700 0.111 0.000 1.222 2 E HN 0.197 nan 8.360 nan 0.000 0.423 3 W N 2.899 124.231 121.300 0.053 0.000 2.819 3 W HA 0.455 5.117 4.660 0.003 0.000 0.337 3 W C -0.526 176.020 176.519 0.044 0.000 1.077 3 W CA -0.379 56.991 57.345 0.041 0.000 1.226 3 W CB 1.767 31.249 29.460 0.037 0.000 1.419 3 W HN 0.430 nan 8.180 nan 0.000 0.502 4 E N 1.502 121.868 120.200 0.275 0.000 2.390 4 E HA 0.616 4.969 4.350 0.005 0.000 0.277 4 E C -1.484 175.230 176.600 0.191 0.000 0.939 4 E CA -1.031 55.481 56.400 0.187 0.000 0.769 4 E CB 2.053 31.824 29.700 0.119 0.000 1.251 4 E HN 0.356 nan 8.360 nan 0.000 0.450 5 I N 2.516 123.175 120.570 0.148 0.000 2.396 5 I HA 0.343 4.516 4.170 0.005 0.000 0.292 5 I C 0.164 176.357 176.117 0.127 0.000 0.999 5 I CA -0.871 60.514 61.300 0.142 0.000 1.310 5 I CB 0.968 39.033 38.000 0.109 0.000 1.404 5 I HN 0.479 nan 8.210 nan 0.000 0.496 6 I N 1.605 122.263 120.570 0.148 0.000 2.603 6 I HA 0.567 4.740 4.170 0.005 0.000 0.300 6 I C -0.540 175.652 176.117 0.125 0.000 1.017 6 I CA -0.802 60.576 61.300 0.131 0.000 1.098 6 I CB 1.776 39.877 38.000 0.170 0.000 1.279 6 I HN 0.343 nan 8.210 nan 0.000 0.437 7 D N 4.728 125.187 120.400 0.098 0.000 2.344 7 D HA 0.353 4.996 4.640 0.005 0.000 0.244 7 D C -0.071 176.294 176.300 0.110 0.000 1.134 7 D CA -0.280 53.774 54.000 0.089 0.000 0.930 7 D CB 1.341 42.179 40.800 0.064 0.000 1.175 7 D HN 0.640 nan 8.370 nan 0.000 0.437 8 I N -1.400 119.229 120.570 0.099 0.000 2.612 8 I HA 0.762 4.935 4.170 0.005 0.000 0.295 8 I C 0.483 176.660 176.117 0.100 0.000 1.011 8 I CA -0.413 60.952 61.300 0.109 0.000 1.326 8 I CB 1.355 39.414 38.000 0.099 0.000 1.427 8 I HN 0.377 nan 8.210 nan 0.000 0.537 9 G N 3.638 112.504 108.800 0.110 0.000 2.428 9 G HA2 0.368 4.332 3.960 0.005 0.000 0.304 9 G HA3 0.368 4.332 3.960 0.005 0.000 0.304 9 G C -2.754 172.210 174.900 0.106 0.000 1.303 9 G CA -0.494 44.666 45.100 0.100 0.000 0.825 9 G HN 0.337 nan 8.290 nan 0.000 0.484 10 P HA -0.063 nan 4.420 nan 0.000 0.218 10 P C 1.548 178.894 177.300 0.077 0.000 1.146 10 P CA 0.910 64.058 63.100 0.080 0.000 0.813 10 P CB 0.047 31.791 31.700 0.073 0.000 0.778 11 F N 1.394 121.327 119.950 -0.028 0.000 2.084 11 F HA -0.183 4.345 4.527 0.002 0.000 0.296 11 F C 2.161 177.903 175.800 -0.097 0.000 1.111 11 F CA 2.294 60.251 58.000 -0.073 0.000 1.224 11 F CB -1.158 37.794 39.000 -0.081 0.000 0.991 11 F HN -0.056 nan 8.300 nan 0.000 0.471 12 T N -1.733 112.760 114.554 -0.101 0.000 2.867 12 T HA -0.221 4.132 4.350 0.005 0.000 0.268 12 T C 1.968 176.582 174.700 -0.142 0.000 1.057 12 T CA 1.357 63.337 62.100 -0.201 0.000 1.136 12 T CB -0.769 68.110 68.868 0.018 0.000 0.874 12 T HN 0.534 nan 8.240 nan 0.000 0.466 13 Q N 1.311 121.095 119.800 -0.027 0.000 2.096 13 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 13 Q C 2.516 178.429 176.000 -0.146 0.000 0.982 13 Q CA 1.593 57.436 55.803 0.067 0.000 0.850 13 Q CB -0.328 28.494 28.738 0.139 0.000 0.901 13 Q HN 0.675 nan 8.270 nan 0.000 0.422 14 N N 0.029 118.604 118.700 -0.207 0.000 2.244 14 N HA -0.142 4.601 4.740 0.005 0.000 0.183 14 N C 1.923 177.241 175.510 -0.320 0.000 1.016 14 N CA 0.716 53.609 53.050 -0.262 0.000 0.866 14 N CB -0.027 38.316 38.487 -0.240 0.000 0.980 14 N HN 0.289 nan 8.380 nan 0.000 0.430 15 L N 0.235 121.206 121.223 -0.421 0.000 2.056 15 L HA -0.032 4.311 4.340 0.005 0.000 0.207 15 L C 2.640 179.412 176.870 -0.162 0.000 1.078 15 L CA 1.258 55.887 54.840 -0.353 0.000 0.749 15 L CB -0.754 40.976 42.059 -0.548 0.000 0.901 15 L HN 0.214 nan 8.230 nan 0.000 0.433 16 G N 0.948 109.640 108.800 -0.179 0.000 2.422 16 G HA2 -0.277 3.686 3.960 0.005 0.000 0.218 16 G HA3 -0.277 3.686 3.960 0.005 0.000 0.218 16 G C 1.607 176.211 174.900 -0.492 0.000 1.146 16 G CA 1.031 46.065 45.100 -0.111 0.000 0.769 16 G HN 0.507 nan 8.290 nan 0.000 0.547 17 K N -0.644 119.227 120.400 -0.882 0.000 2.097 17 K HA 0.059 4.382 4.320 0.005 0.000 0.205 17 K C 2.151 178.579 176.600 -0.288 0.000 1.050 17 K CA 1.115 56.912 56.287 -0.816 0.000 0.938 17 K CB -0.554 31.519 32.500 -0.712 0.000 0.718 17 K HN 0.211 nan 8.250 nan 0.000 0.442 18 F N 2.271 122.047 119.950 -0.290 0.000 2.095 18 F HA -0.122 4.407 4.527 0.004 0.000 0.298 18 F C 2.351 178.084 175.800 -0.111 0.000 1.104 18 F CA 1.593 59.487 58.000 -0.176 0.000 1.232 18 F CB -0.593 38.309 39.000 -0.163 0.000 0.987 18 F HN 0.136 nan 8.300 nan 0.000 0.475 19 A N -0.134 122.672 122.820 -0.023 0.000 1.883 19 A HA -0.176 4.147 4.320 0.005 0.000 0.217 19 A C 2.294 179.835 177.584 -0.073 0.000 1.186 19 A CA 2.317 54.360 52.037 0.010 0.000 0.624 19 A CB -1.419 17.703 19.000 0.204 0.000 0.822 19 A HN 0.301 nan 8.150 nan 0.000 0.444 20 V N 0.345 120.235 119.914 -0.040 0.000 2.379 20 V HA -0.183 3.940 4.120 0.005 0.000 0.245 20 V C 2.123 178.098 176.094 -0.198 0.000 1.044 20 V CA 2.028 64.287 62.300 -0.068 0.000 1.036 20 V CB -0.820 31.066 31.823 0.104 0.000 0.664 20 V HN 0.473 nan 8.190 nan 0.000 0.453 21 D N 0.061 120.328 120.400 -0.222 0.000 2.104 21 D HA -0.157 4.486 4.640 0.005 0.000 0.194 21 D C 2.268 178.381 176.300 -0.313 0.000 0.994 21 D CA 1.203 55.060 54.000 -0.239 0.000 0.830 21 D CB -0.157 40.508 40.800 -0.225 0.000 0.959 21 D HN 0.418 nan 8.370 nan 0.000 0.452 22 E N 0.452 120.375 120.200 -0.460 0.000 2.072 22 E HA -0.169 4.184 4.350 0.005 0.000 0.191 22 E C 2.016 178.415 176.600 -0.334 0.000 0.985 22 E CA 0.717 56.857 56.400 -0.433 0.000 0.801 22 E CB -0.128 29.219 29.700 -0.589 0.000 0.750 22 E HN 0.248 nan 8.360 nan 0.000 0.452 23 E N 1.231 121.182 120.200 -0.415 0.000 2.152 23 E HA -0.102 4.251 4.350 0.005 0.000 0.192 23 E C 1.602 177.979 176.600 -0.371 0.000 0.983 23 E CA 0.727 56.814 56.400 -0.521 0.000 0.818 23 E CB -0.162 28.846 29.700 -1.153 0.000 0.758 23 E HN 0.066 nan 8.360 nan 0.000 0.467 24 N N 0.370 118.891 118.700 -0.299 0.000 2.309 24 N HA -0.081 4.662 4.740 0.005 0.000 0.182 24 N C 1.320 176.739 175.510 -0.152 0.000 1.018 24 N CA 0.837 53.772 53.050 -0.192 0.000 0.876 24 N CB -0.007 38.395 38.487 -0.142 0.000 0.972 24 N HN 0.221 nan 8.380 nan 0.000 0.434 25 K N 0.269 120.571 120.400 -0.165 0.000 2.103 25 K HA 0.088 4.411 4.320 0.005 0.000 0.204 25 K C 1.913 178.443 176.600 -0.116 0.000 1.052 25 K CA 0.643 56.854 56.287 -0.126 0.000 0.945 25 K CB 0.101 32.523 32.500 -0.129 0.000 0.722 25 K HN 0.151 nan 8.250 nan 0.000 0.443 26 I N -0.237 120.248 120.570 -0.142 0.000 2.286 26 I HA -0.094 4.079 4.170 0.005 0.000 0.245 26 I C 1.524 177.574 176.117 -0.111 0.000 1.104 26 I CA 1.114 62.342 61.300 -0.119 0.000 1.397 26 I CB -0.189 37.735 38.000 -0.127 0.000 1.072 26 I HN 0.428 nan 8.210 nan 0.000 0.417 27 G N 0.435 109.158 108.800 -0.129 0.000 2.179 27 G HA2 -0.315 3.648 3.960 0.005 0.000 0.260 27 G HA3 -0.315 3.648 3.960 0.005 0.000 0.260 27 G C 0.780 175.609 174.900 -0.118 0.000 0.977 27 G CA 0.373 45.409 45.100 -0.108 0.000 0.641 27 G HN 0.420 nan 8.290 nan 0.000 0.533 28 Q N -1.270 118.439 119.800 -0.151 0.000 2.515 28 Q HA 0.166 4.509 4.340 0.005 0.000 0.212 28 Q C 1.011 176.709 176.000 -0.503 0.000 0.970 28 Q CA 0.889 56.533 55.803 -0.265 0.000 0.941 28 Q CB 0.007 28.592 28.738 -0.256 0.000 0.998 28 Q HN 0.763 nan 8.270 nan 0.000 0.518 29 Y N -1.365 118.873 120.300 -0.104 0.000 2.675 29 Y HA 0.315 4.869 4.550 0.007 0.000 0.248 29 Y C 0.907 176.786 175.900 -0.036 0.000 1.161 29 Y CA 0.062 58.134 58.100 -0.046 0.000 1.203 29 Y CB 1.169 39.558 38.460 -0.119 0.000 1.262 29 Y HN 0.107 nan 8.280 nan 0.000 0.544 30 G N 1.288 110.099 108.800 0.018 0.000 2.615 30 G HA2 -0.280 3.683 3.960 0.005 0.000 0.218 30 G HA3 -0.280 3.683 3.960 0.005 0.000 0.218 30 G C -0.685 174.219 174.900 0.007 0.000 1.339 30 G CA -0.731 44.380 45.100 0.019 0.000 0.884 30 G HN 0.268 nan 8.290 nan 0.000 0.559 31 R N -0.527 119.984 120.500 0.018 0.000 2.308 31 R HA 0.692 5.035 4.340 0.005 0.000 0.305 31 R C -0.070 176.250 176.300 0.033 0.000 1.053 31 R CA -0.333 55.771 56.100 0.006 0.000 0.957 31 R CB 0.295 30.600 30.300 0.008 0.000 1.022 31 R HN 0.533 nan 8.270 nan 0.000 0.461 32 L N 2.965 124.196 121.223 0.013 0.000 2.362 32 L HA 0.501 4.844 4.340 0.005 0.000 0.271 32 L C -0.404 176.515 176.870 0.082 0.000 1.002 32 L CA -0.840 54.036 54.840 0.060 0.000 0.818 32 L CB 2.506 44.568 42.059 0.005 0.000 1.298 32 L HN 0.660 nan 8.230 nan 0.000 0.420 33 T N 1.904 116.533 114.554 0.126 0.000 2.797 33 T HA 0.346 4.699 4.350 0.005 0.000 0.279 33 T C -0.616 174.204 174.700 0.201 0.000 0.991 33 T CA -0.279 61.902 62.100 0.136 0.000 0.979 33 T CB 0.961 69.887 68.868 0.096 0.000 0.943 33 T HN 0.282 nan 8.240 nan 0.000 0.444 34 F N 3.601 123.595 119.950 0.073 0.000 2.472 34 F HA 0.247 4.777 4.527 0.004 0.000 0.364 34 F C 0.903 176.760 175.800 0.096 0.000 1.090 34 F CA 0.117 58.174 58.000 0.094 0.000 1.188 34 F CB 0.391 39.430 39.000 0.066 0.000 1.105 34 F HN 0.664 nan 8.300 nan 0.000 0.536 35 N N 4.099 122.405 118.700 -0.657 0.000 2.517 35 N HA 0.167 4.910 4.740 0.005 0.000 0.202 35 N C -1.095 173.787 175.510 -1.048 0.000 1.042 35 N CA -0.198 52.488 53.050 -0.606 0.000 0.952 35 N CB 0.204 38.547 38.487 -0.239 0.000 1.211 35 N HN 0.561 nan 8.380 nan 0.000 0.458 36 K N -0.659 119.219 120.400 -0.871 0.000 2.658 36 K HA 0.431 4.754 4.320 0.005 0.000 0.293 36 K C -1.949 174.657 176.600 0.010 0.000 1.026 36 K CA -0.817 55.181 56.287 -0.483 0.000 0.871 36 K CB 1.578 33.984 32.500 -0.157 0.000 1.524 36 K HN -0.249 nan 8.250 nan 0.000 0.400 37 V N 2.556 122.593 119.914 0.204 0.000 2.435 37 V HA 0.455 4.578 4.120 0.005 0.000 0.290 37 V C 0.127 176.313 176.094 0.153 0.000 1.030 37 V CA -0.599 61.829 62.300 0.213 0.000 0.881 37 V CB 0.902 32.857 31.823 0.220 0.000 0.983 37 V HN 0.708 nan 8.190 nan 0.000 0.445 38 I N 2.396 123.045 120.570 0.131 0.000 3.076 38 I HA 0.694 4.867 4.170 0.005 0.000 0.313 38 I C 0.251 176.411 176.117 0.072 0.000 1.053 38 I CA -1.197 60.159 61.300 0.094 0.000 1.048 38 I CB 1.211 39.257 38.000 0.077 0.000 1.264 38 I HN 0.365 nan 8.210 nan 0.000 0.498 39 R N 1.538 122.058 120.500 0.033 0.000 2.582 39 R HA 0.434 4.777 4.340 0.005 0.000 0.271 39 R C -2.297 173.967 176.300 -0.060 0.000 1.078 39 R CA -1.310 54.807 56.100 0.028 0.000 1.127 39 R CB 0.285 30.597 30.300 0.020 0.000 1.038 39 R HN 0.537 nan 8.270 nan 0.000 0.500 40 P HA 0.167 nan 4.420 nan 0.000 0.285 40 P C -0.997 176.423 177.300 0.200 0.000 1.269 40 P CA -0.577 62.581 63.100 0.096 0.000 0.844 40 P CB 1.262 33.014 31.700 0.087 0.000 1.094 41 C N 4.876 124.285 119.300 0.181 0.000 2.322 41 C HA 0.593 5.056 4.460 0.005 0.000 0.324 41 C C -0.167 174.957 174.990 0.224 0.000 1.249 41 C CA -0.676 58.468 59.018 0.210 0.000 1.453 41 C CB -0.644 27.212 27.740 0.193 0.000 2.145 41 C HN 0.467 nan 8.230 nan 0.000 0.466 42 M N 5.225 124.973 119.600 0.248 0.000 2.264 42 M HA 0.396 4.879 4.480 0.005 0.000 0.352 42 M C -0.369 176.121 176.300 0.318 0.000 1.173 42 M CA 0.032 55.507 55.300 0.292 0.000 1.075 42 M CB 1.644 34.441 32.600 0.330 0.000 1.621 42 M HN 0.738 nan 8.290 nan 0.000 0.457 43 K N 2.994 123.551 120.400 0.262 0.000 2.376 43 K HA 0.403 4.726 4.320 0.005 0.000 0.257 43 K C -1.145 175.410 176.600 -0.075 0.000 0.939 43 K CA -0.625 55.705 56.287 0.072 0.000 0.809 43 K CB 1.979 34.523 32.500 0.073 0.000 1.121 43 K HN 0.666 nan 8.250 nan 0.000 0.425 44 K N 2.823 123.017 120.400 -0.342 0.000 2.206 44 K HA 0.264 4.587 4.320 0.005 0.000 0.264 44 K C -1.124 175.197 176.600 -0.465 0.000 0.967 44 K CA -0.476 55.374 56.287 -0.728 0.000 0.844 44 K CB 1.670 33.433 32.500 -1.227 0.000 1.099 44 K HN 0.558 nan 8.250 nan 0.000 0.441 45 T N 4.991 119.276 114.554 -0.449 0.000 2.771 45 T HA 0.361 4.714 4.350 0.005 0.000 0.291 45 T C -0.058 174.270 174.700 -0.620 0.000 0.954 45 T CA -0.360 61.461 62.100 -0.466 0.000 1.045 45 T CB 0.205 68.821 68.868 -0.421 0.000 0.917 45 T HN 0.443 nan 8.240 nan 0.000 0.484 46 I N 3.923 124.113 120.570 -0.633 0.000 2.355 46 I HA 0.330 4.503 4.170 0.005 0.000 0.288 46 I C -0.604 175.195 176.117 -0.531 0.000 0.999 46 I CA -0.860 60.161 61.300 -0.464 0.000 1.163 46 I CB 0.803 38.617 38.000 -0.311 0.000 1.316 46 I HN 0.592 nan 8.210 nan 0.000 0.454 47 Y N 4.089 124.279 120.300 -0.183 0.000 2.301 47 Y HA 0.101 4.654 4.550 0.005 0.000 0.325 47 Y C 1.455 177.290 175.900 -0.110 0.000 1.203 47 Y CA -0.186 57.824 58.100 -0.150 0.000 1.255 47 Y CB 0.903 39.309 38.460 -0.089 0.000 1.232 47 Y HN 0.518 nan 8.280 nan 0.000 0.501 48 E N 1.354 121.577 120.200 0.039 0.000 2.065 48 E HA -0.198 4.155 4.350 0.005 0.000 0.201 48 E C -0.390 176.224 176.600 0.022 0.000 1.016 48 E CA 1.573 57.974 56.400 0.001 0.000 0.818 48 E CB 0.005 29.691 29.700 -0.023 0.000 0.749 48 E HN 0.561 nan 8.360 nan 0.000 0.453 49 N N 0.742 119.484 118.700 0.071 0.000 2.295 49 N HA 0.106 4.849 4.740 0.005 0.000 0.293 49 N C -1.177 174.444 175.510 0.185 0.000 1.040 49 N CA -0.359 52.740 53.050 0.082 0.000 0.840 49 N CB 1.588 40.052 38.487 -0.039 0.000 1.468 49 N HN 0.048 nan 8.380 nan 0.000 0.478 50 E N 0.125 120.410 120.200 0.141 0.000 2.465 50 E HA 0.089 4.442 4.350 0.005 0.000 0.260 50 E C 0.862 177.508 176.600 0.078 0.000 0.980 50 E CA 0.711 57.163 56.400 0.086 0.000 0.927 50 E CB 0.399 30.134 29.700 0.059 0.000 0.934 50 E HN 0.901 nan 8.360 nan 0.000 0.459 51 G N 2.777 111.493 108.800 -0.141 0.000 2.179 51 G HA2 -0.292 3.671 3.960 0.005 0.000 0.260 51 G HA3 -0.292 3.671 3.960 0.005 0.000 0.260 51 G C -0.158 174.376 174.900 -0.609 0.000 0.977 51 G CA -0.017 44.874 45.100 -0.348 0.000 0.641 51 G HN 0.414 nan 8.290 nan 0.000 0.533 52 F N -1.172 118.639 119.950 -0.231 0.000 2.575 52 F HA 0.723 5.253 4.527 0.005 0.000 0.330 52 F C 1.545 177.209 175.800 -0.227 0.000 1.056 52 F CA -1.102 56.792 58.000 -0.176 0.000 0.964 52 F CB 1.106 40.051 39.000 -0.093 0.000 1.258 52 F HN -0.174 nan 8.300 nan 0.000 0.484 53 R N -0.210 120.320 120.500 0.050 0.000 2.161 53 R HA -0.014 4.329 4.340 0.005 0.000 0.213 53 R C 0.243 176.620 176.300 0.130 0.000 1.055 53 R CA 0.365 56.483 56.100 0.030 0.000 0.996 53 R CB 0.036 30.351 30.300 0.025 0.000 0.901 53 R HN 0.600 nan 8.270 nan 0.000 0.456 54 E N 1.553 121.813 120.200 0.099 0.000 2.417 54 E HA -0.011 4.342 4.350 0.005 0.000 0.261 54 E C -0.759 175.809 176.600 -0.052 0.000 1.000 54 E CA 0.055 56.452 56.400 -0.005 0.000 0.919 54 E CB 0.503 30.195 29.700 -0.013 0.000 0.955 54 E HN 0.131 nan 8.360 nan 0.000 0.455 55 I N 5.737 126.093 120.570 -0.357 0.000 2.315 55 I HA 0.071 4.244 4.170 0.005 0.000 0.291 55 I C 1.322 177.106 176.117 -0.556 0.000 1.006 55 I CA -0.159 60.768 61.300 -0.622 0.000 1.265 55 I CB 1.331 38.747 38.000 -0.973 0.000 1.387 55 I HN 0.637 nan 8.210 nan 0.000 0.475 56 K N 4.844 125.012 120.400 -0.386 0.000 2.098 56 K HA 0.198 4.521 4.320 0.005 0.000 0.203 56 K C 0.739 177.204 176.600 -0.226 0.000 1.051 56 K CA 0.836 56.986 56.287 -0.229 0.000 0.957 56 K CB 0.376 32.778 32.500 -0.162 0.000 0.738 56 K HN 0.885 nan 8.250 nan 0.000 0.447 57 G N -1.606 106.945 108.800 -0.414 0.000 2.428 57 G HA2 0.333 4.296 3.960 0.005 0.000 0.305 57 G HA3 0.333 4.296 3.960 0.005 0.000 0.305 57 G C -1.893 172.613 174.900 -0.656 0.000 1.260 57 G CA -0.860 44.014 45.100 -0.376 0.000 0.853 57 G HN 0.096 nan 8.290 nan 0.000 0.480 58 Y N -0.387 119.818 120.300 -0.158 0.000 2.609 58 Y HA 0.695 5.249 4.550 0.007 0.000 0.342 58 Y C -0.124 175.574 175.900 -0.338 0.000 1.058 58 Y CA -0.846 57.054 58.100 -0.334 0.000 1.055 58 Y CB 2.530 40.721 38.460 -0.448 0.000 1.292 58 Y HN 0.452 nan 8.280 nan 0.000 0.476 59 E N 0.832 120.865 120.200 -0.279 0.000 2.272 59 E HA 0.411 4.764 4.350 0.005 0.000 0.269 59 E C -1.980 174.466 176.600 -0.258 0.000 0.877 59 E CA -0.955 55.339 56.400 -0.177 0.000 0.755 59 E CB 2.393 32.047 29.700 -0.076 0.000 1.192 59 E HN 0.461 nan 8.360 nan 0.000 0.422 60 Y N 0.861 121.218 120.300 0.096 0.000 2.364 60 Y HA 0.257 4.810 4.550 0.004 0.000 0.340 60 Y C 0.062 176.022 175.900 0.100 0.000 0.975 60 Y CA -0.855 57.309 58.100 0.106 0.000 1.089 60 Y CB 1.653 40.162 38.460 0.081 0.000 1.192 60 Y HN 0.244 nan 8.280 nan 0.000 0.454 61 Q N 4.069 124.026 119.800 0.261 0.000 2.368 61 Q HA 0.502 4.846 4.340 0.005 0.000 0.256 61 Q C -1.428 174.625 176.000 0.088 0.000 0.980 61 Q CA -0.703 55.182 55.803 0.137 0.000 0.887 61 Q CB 1.401 30.214 28.738 0.124 0.000 1.221 61 Q HN 0.523 nan 8.270 nan 0.000 0.458 62 L N 1.769 122.997 121.223 0.008 0.000 2.319 62 L HA 0.480 4.823 4.340 0.005 0.000 0.267 62 L C -0.930 175.860 176.870 -0.133 0.000 1.011 62 L CA -0.701 54.147 54.840 0.013 0.000 0.818 62 L CB 0.833 42.921 42.059 0.048 0.000 1.316 62 L HN 0.439 nan 8.230 nan 0.000 0.432 63 Y N 0.803 121.080 120.300 -0.039 0.000 2.334 63 Y HA 0.628 5.183 4.550 0.009 0.000 0.336 63 Y C -0.457 175.370 175.900 -0.122 0.000 0.960 63 Y CA -0.702 57.323 58.100 -0.125 0.000 1.164 63 Y CB 1.782 40.153 38.460 -0.148 0.000 1.155 63 Y HN 0.157 nan 8.280 nan 0.000 0.478 64 V N 4.748 124.652 119.914 -0.016 0.000 2.487 64 V HA 0.288 4.411 4.120 0.005 0.000 0.298 64 V C -0.819 175.286 176.094 0.019 0.000 1.028 64 V CA -1.366 60.980 62.300 0.077 0.000 0.860 64 V CB 1.129 33.052 31.823 0.166 0.000 0.991 64 V HN 0.594 nan 8.190 nan 0.000 0.427 65 Y N 2.795 123.150 120.300 0.093 0.000 2.316 65 Y HA 0.620 5.171 4.550 0.002 0.000 0.331 65 Y C 0.563 176.525 175.900 0.104 0.000 1.083 65 Y CA -0.083 58.042 58.100 0.042 0.000 1.206 65 Y CB 1.531 39.955 38.460 -0.060 0.000 1.195 65 Y HN 0.755 nan 8.280 nan 0.000 0.497 66 A N 1.811 124.888 122.820 0.427 0.000 2.437 66 A HA 0.531 4.854 4.320 0.005 0.000 0.293 66 A C 0.051 177.862 177.584 0.378 0.000 1.038 66 A CA -0.695 51.584 52.037 0.402 0.000 0.708 66 A CB 0.778 20.085 19.000 0.512 0.000 1.251 66 A HN 0.784 nan 8.150 nan 0.000 0.409 67 S N 1.605 117.440 115.700 0.226 0.000 3.631 67 S HA -0.188 4.285 4.470 0.005 0.000 0.366 67 S C 0.258 174.941 174.600 0.139 0.000 0.993 67 S CA 1.541 59.843 58.200 0.170 0.000 1.167 67 S CB -1.583 61.738 63.200 0.201 0.000 0.909 67 S HN 1.300 nan 8.310 nan 0.000 0.478 68 D N -0.687 119.771 120.400 0.097 0.000 2.955 68 D HA -0.192 4.451 4.640 0.005 0.000 0.226 68 D C 0.187 176.540 176.300 0.087 0.000 1.178 68 D CA 1.971 55.992 54.000 0.036 0.000 0.808 68 D CB -0.304 40.483 40.800 -0.022 0.000 1.099 68 D HN 0.687 nan 8.370 nan 0.000 0.421 69 K N -0.427 120.044 120.400 0.120 0.000 2.350 69 K HA 0.672 4.995 4.320 0.005 0.000 0.241 69 K C -0.793 175.672 176.600 -0.226 0.000 0.994 69 K CA -1.221 55.011 56.287 -0.092 0.000 0.839 69 K CB 2.157 34.477 32.500 -0.301 0.000 1.244 69 K HN -0.084 nan 8.250 nan 0.000 0.443 70 L N 2.080 123.016 121.223 -0.478 0.000 2.287 70 L HA 0.502 4.845 4.340 0.005 0.000 0.287 70 L C -1.613 174.833 176.870 -0.708 0.000 1.022 70 L CA -0.091 54.375 54.840 -0.624 0.000 0.814 70 L CB 0.329 42.032 42.059 -0.593 0.000 1.217 70 L HN 0.467 nan 8.230 nan 0.000 0.420 71 F N 3.676 123.433 119.950 -0.321 0.000 2.579 71 F HA 0.643 5.173 4.527 0.005 0.000 0.324 71 F C 0.276 175.766 175.800 -0.516 0.000 1.058 71 F CA -0.971 56.743 58.000 -0.475 0.000 0.944 71 F CB 1.456 39.948 39.000 -0.847 0.000 1.245 71 F HN 0.185 nan 8.300 nan 0.000 0.477 72 R N 1.700 121.996 120.500 -0.340 0.000 2.255 72 R HA 0.746 5.089 4.340 0.005 0.000 0.326 72 R C -0.970 175.090 176.300 -0.399 0.000 0.986 72 R CA -0.580 55.268 56.100 -0.420 0.000 0.847 72 R CB 1.442 31.512 30.300 -0.385 0.000 1.111 72 R HN 0.779 nan 8.270 nan 0.000 0.452 73 A N 3.199 125.825 122.820 -0.323 0.000 2.365 73 A HA 0.541 4.864 4.320 0.005 0.000 0.318 73 A C -1.025 176.542 177.584 -0.028 0.000 1.091 73 A CA -0.786 51.142 52.037 -0.181 0.000 0.763 73 A CB 1.302 20.216 19.000 -0.143 0.000 1.248 73 A HN 0.520 nan 8.150 nan 0.000 0.442 74 D N 1.219 121.649 120.400 0.051 0.000 2.362 74 D HA 0.629 5.272 4.640 0.005 0.000 0.247 74 D C -0.864 175.530 176.300 0.155 0.000 1.050 74 D CA 0.212 54.273 54.000 0.102 0.000 0.839 74 D CB 1.880 42.735 40.800 0.091 0.000 1.283 74 D HN 0.415 nan 8.370 nan 0.000 0.477 75 I N 1.007 121.698 120.570 0.202 0.000 2.582 75 I HA 0.191 4.364 4.170 0.005 0.000 0.292 75 I C 0.116 176.376 176.117 0.239 0.000 1.066 75 I CA -0.689 60.755 61.300 0.240 0.000 1.053 75 I CB 2.084 40.235 38.000 0.252 0.000 1.241 75 I HN 0.275 nan 8.210 nan 0.000 0.421 76 S N 4.619 120.429 115.700 0.184 0.000 2.608 76 S HA 0.610 5.083 4.470 0.005 0.000 0.291 76 S C -0.720 173.969 174.600 0.149 0.000 1.146 76 S CA -0.533 57.750 58.200 0.137 0.000 1.043 76 S CB 2.114 65.364 63.200 0.083 0.000 1.037 76 S HN 0.704 nan 8.310 nan 0.000 0.520 77 E N 0.904 121.202 120.200 0.163 0.000 2.278 77 E HA 0.218 4.571 4.350 0.005 0.000 0.272 77 E C -1.864 174.822 176.600 0.144 0.000 0.890 77 E CA -0.494 56.015 56.400 0.181 0.000 0.770 77 E CB 1.616 31.524 29.700 0.347 0.000 1.212 77 E HN 0.790 nan 8.360 nan 0.000 0.415 78 D N 2.978 123.430 120.400 0.087 0.000 2.383 78 D HA -0.018 4.625 4.640 0.005 0.000 0.252 78 D C 0.620 176.979 176.300 0.099 0.000 1.166 78 D CA 0.080 54.118 54.000 0.063 0.000 0.879 78 D CB 0.587 41.409 40.800 0.037 0.000 1.164 78 D HN 0.497 nan 8.370 nan 0.000 0.462 79 Y N 4.002 124.269 120.300 -0.056 0.000 2.224 79 Y HA -0.131 4.422 4.550 0.004 0.000 0.289 79 Y C 1.611 177.513 175.900 0.003 0.000 1.146 79 Y CA 1.534 59.614 58.100 -0.034 0.000 1.182 79 Y CB 0.223 38.588 38.460 -0.159 0.000 0.983 79 Y HN 0.403 nan 8.280 nan 0.000 0.524 80 K N -1.054 119.382 120.400 0.059 0.000 2.067 80 K HA -0.061 4.262 4.320 0.005 0.000 0.203 80 K C 2.094 178.665 176.600 -0.047 0.000 1.048 80 K CA 1.656 57.931 56.287 -0.019 0.000 0.954 80 K CB -0.250 32.280 32.500 0.051 0.000 0.737 80 K HN 0.400 nan 8.250 nan 0.000 0.444 81 T N -1.755 112.790 114.554 -0.015 0.000 3.067 81 T HA 0.069 4.422 4.350 0.005 0.000 0.261 81 T C 0.732 175.416 174.700 -0.026 0.000 1.110 81 T CA 0.216 62.305 62.100 -0.018 0.000 1.113 81 T CB -0.069 68.797 68.868 -0.002 0.000 0.917 81 T HN 0.192 nan 8.240 nan 0.000 0.499 82 R N -0.028 120.457 120.500 -0.026 0.000 3.994 82 R HA -0.107 4.236 4.340 0.005 0.000 0.403 82 R C 0.789 177.074 176.300 -0.025 0.000 1.126 82 R CA 0.443 56.531 56.100 -0.020 0.000 1.143 82 R CB -2.297 27.981 30.300 -0.036 0.000 1.695 82 R HN 0.636 nan 8.270 nan 0.000 0.555 83 G N 0.959 109.751 108.800 -0.013 0.000 2.432 83 G HA2 0.276 4.239 3.960 0.005 0.000 0.239 83 G HA3 0.276 4.239 3.960 0.005 0.000 0.239 83 G C -0.105 174.774 174.900 -0.034 0.000 1.291 83 G CA -0.223 44.866 45.100 -0.018 0.000 0.863 83 G HN 0.109 nan 8.290 nan 0.000 0.560 84 R N 1.230 121.675 120.500 -0.093 0.000 2.803 84 R HA 0.558 4.901 4.340 0.005 0.000 0.276 84 R C -0.763 175.590 176.300 0.089 0.000 0.978 84 R CA -0.865 55.148 56.100 -0.144 0.000 0.939 84 R CB 2.450 32.351 30.300 -0.666 0.000 1.179 84 R HN 0.450 nan 8.270 nan 0.000 0.472 85 K N 1.411 121.928 120.400 0.194 0.000 2.468 85 K HA 0.283 4.606 4.320 0.005 0.000 0.252 85 K C -1.362 175.432 176.600 0.323 0.000 0.932 85 K CA -0.913 55.541 56.287 0.278 0.000 0.794 85 K CB 2.072 34.661 32.500 0.149 0.000 1.241 85 K HN 0.219 nan 8.250 nan 0.000 0.428 86 L N 4.824 126.211 121.223 0.274 0.000 2.369 86 L HA 0.181 4.524 4.340 0.005 0.000 0.279 86 L C 0.072 177.024 176.870 0.137 0.000 1.108 86 L CA 0.463 55.416 54.840 0.189 0.000 0.852 86 L CB 0.127 42.212 42.059 0.044 0.000 1.169 86 L HN 0.786 nan 8.230 nan 0.000 0.452 87 L N 4.381 125.687 121.223 0.140 0.000 2.168 87 L HA 0.256 4.599 4.340 0.005 0.000 0.203 87 L C 0.845 177.778 176.870 0.105 0.000 1.078 87 L CA 0.379 55.283 54.840 0.108 0.000 0.780 87 L CB -0.193 41.927 42.059 0.101 0.000 0.939 87 L HN 0.599 nan 8.230 nan 0.000 0.451 88 R N -0.967 119.608 120.500 0.125 0.000 2.643 88 R HA 0.404 4.747 4.340 0.005 0.000 0.269 88 R C -1.990 174.425 176.300 0.192 0.000 1.037 88 R CA -0.571 55.609 56.100 0.134 0.000 0.894 88 R CB 2.675 33.028 30.300 0.088 0.000 1.238 88 R HN -0.198 nan 8.270 nan 0.000 0.459 89 F N 2.462 122.426 119.950 0.024 0.000 2.730 89 F HA 0.472 5.003 4.527 0.006 0.000 0.335 89 F C -1.474 174.341 175.800 0.024 0.000 1.212 89 F CA -0.507 57.475 58.000 -0.030 0.000 1.016 89 F CB 1.303 40.251 39.000 -0.086 0.000 1.290 89 F HN 0.378 nan 8.300 nan 0.000 0.495 90 N N 3.033 121.743 118.700 0.018 0.000 2.357 90 N HA 0.868 5.611 4.740 0.005 0.000 0.284 90 N C -0.573 174.992 175.510 0.092 0.000 1.236 90 N CA -0.394 52.745 53.050 0.149 0.000 0.774 90 N CB 2.307 40.856 38.487 0.103 0.000 1.534 90 N HN 0.960 nan 8.380 nan 0.000 0.478 91 G N 0.305 109.226 108.800 0.202 0.000 2.368 91 G HA2 0.140 4.103 3.960 0.005 0.000 0.302 91 G HA3 0.140 4.103 3.960 0.005 0.000 0.302 91 G C -3.240 171.772 174.900 0.187 0.000 1.329 91 G CA -0.889 44.280 45.100 0.116 0.000 0.935 91 G HN 0.363 nan 8.290 nan 0.000 0.590 92 P HA 0.448 nan 4.420 nan 0.000 0.269 92 P C 0.233 177.469 177.300 -0.107 0.000 1.209 92 P CA -0.279 62.680 63.100 -0.234 0.000 0.776 92 P CB 1.239 32.806 31.700 -0.222 0.000 0.876 93 V N 0.166 119.995 119.914 -0.141 0.000 3.019 93 V HA 0.777 4.900 4.120 0.005 0.000 0.317 93 V C -2.613 173.451 176.094 -0.049 0.000 1.094 93 V CA -2.681 59.586 62.300 -0.055 0.000 1.000 93 V CB 1.222 33.029 31.823 -0.026 0.000 1.060 93 V HN 0.331 nan 8.190 nan 0.000 0.443 94 P HA 0.490 nan 4.420 nan 0.000 0.274 94 P C -2.824 174.464 177.300 -0.019 0.000 1.237 94 P CA -1.541 61.551 63.100 -0.014 0.000 0.793 94 P CB -0.431 31.267 31.700 -0.004 0.000 0.977 95 P HA 0.238 nan 4.420 nan 0.000 0.271 95 P C -2.262 174.945 177.300 -0.155 0.000 1.218 95 P CA -0.826 62.202 63.100 -0.119 0.000 0.780 95 P CB -0.800 30.862 31.700 -0.063 0.000 0.901 96 P HA 0.000 nan 4.420 nan 0.000 0.216 96 P CA 0.000 62.918 63.100 -0.303 0.000 0.800 96 P CB 0.000 31.305 31.700 -0.659 0.000 0.726