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 2rkg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPF VTVKIAGQLM EALLDTGADD TILEEEMSLP GRWTPKVVGG DATA SEQUENCE IGGFMKVRQY DQILVEICGH KVIGTVLVGP TPANIIGRNL LTQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.800 120.616 119.800 0.026 0.000 2.293 2 Q HA 0.718 5.071 4.340 0.021 0.000 0.261 2 Q C -1.134 174.889 176.000 0.037 0.000 0.960 2 Q CA -0.809 55.011 55.803 0.028 0.000 0.882 2 Q CB 1.548 30.304 28.738 0.031 0.000 1.275 2 Q HN 0.521 nan 8.270 nan 0.000 0.445 3 I N 3.949 124.540 120.570 0.036 0.000 2.418 3 I HA 0.384 4.566 4.170 0.021 0.000 0.287 3 I C -0.217 175.931 176.117 0.051 0.000 1.008 3 I CA -0.399 60.928 61.300 0.044 0.000 1.104 3 I CB 1.714 39.731 38.000 0.030 0.000 1.264 3 I HN 0.813 nan 8.210 nan 0.000 0.438 4 T N 4.611 119.218 114.554 0.089 0.000 2.788 4 T HA 0.396 4.759 4.350 0.021 0.000 0.280 4 T C 0.504 175.230 174.700 0.043 0.000 0.984 4 T CA -0.637 61.523 62.100 0.101 0.000 0.972 4 T CB 1.375 70.401 68.868 0.264 0.000 1.039 4 T HN 0.609 nan 8.240 nan 0.000 0.530 5 L N -0.472 120.690 121.223 -0.101 0.000 3.066 5 L HA 0.329 4.682 4.340 0.021 0.000 0.265 5 L C 0.907 177.641 176.870 -0.227 0.000 1.232 5 L CA -0.538 54.205 54.840 -0.161 0.000 1.031 5 L CB -0.142 41.791 42.059 -0.211 0.000 1.379 5 L HN 0.751 nan 8.230 nan 0.000 0.563 6 W N 0.695 121.994 121.300 -0.000 0.000 2.421 6 W HA -0.036 4.637 4.660 0.022 0.000 0.270 6 W C 1.098 177.622 176.519 0.008 0.000 1.233 6 W CA 0.410 57.756 57.345 0.002 0.000 1.226 6 W CB 0.036 29.499 29.460 0.005 0.000 1.121 6 W HN 0.224 nan 8.180 nan 0.000 0.579 7 Q N -0.565 119.346 119.800 0.185 0.000 2.416 7 Q HA 0.398 4.751 4.340 0.021 0.000 0.279 7 Q C -0.220 175.823 176.000 0.072 0.000 1.101 7 Q CA -1.217 54.665 55.803 0.132 0.000 0.830 7 Q CB 1.716 30.541 28.738 0.145 0.000 1.402 7 Q HN -0.161 nan 8.270 nan 0.000 0.445 8 R N 2.118 122.666 120.500 0.080 0.000 2.538 8 R HA 0.060 4.412 4.340 0.021 0.000 0.282 8 R C -1.945 174.337 176.300 -0.030 0.000 1.009 8 R CA -0.880 55.216 56.100 -0.007 0.000 1.063 8 R CB -0.094 30.223 30.300 0.029 0.000 0.945 8 R HN 0.299 nan 8.270 nan 0.000 0.414 9 P HA 0.039 nan 4.420 nan 0.000 0.237 9 P C -0.908 176.287 177.300 -0.175 0.000 1.788 9 P CA 0.053 63.089 63.100 -0.107 0.000 1.061 9 P CB -0.071 31.565 31.700 -0.107 0.000 1.967 10 F N 2.001 121.954 119.950 0.005 0.000 2.399 10 F HA 0.286 4.825 4.527 0.019 0.000 0.342 10 F C 1.239 177.042 175.800 0.005 0.000 1.106 10 F CA -0.187 57.814 58.000 0.003 0.000 1.196 10 F CB 1.257 40.259 39.000 0.003 0.000 1.163 10 F HN 0.079 nan 8.300 nan 0.000 0.547 11 V N -0.990 119.054 119.914 0.215 0.000 3.102 11 V HA 0.665 4.797 4.120 0.021 0.000 0.312 11 V C -0.421 175.743 176.094 0.116 0.000 1.135 11 V CA -0.870 61.505 62.300 0.125 0.000 1.022 11 V CB 1.525 33.389 31.823 0.068 0.000 1.056 11 V HN 0.622 nan 8.190 nan 0.000 0.436 12 T N 2.186 116.784 114.554 0.074 0.000 2.845 12 T HA 0.619 4.982 4.350 0.021 0.000 0.288 12 T C -0.403 174.325 174.700 0.047 0.000 0.980 12 T CA -0.100 62.032 62.100 0.053 0.000 1.071 12 T CB 1.341 70.228 68.868 0.033 0.000 0.941 12 T HN 1.124 nan 8.240 nan 0.000 0.487 13 V N 3.039 122.977 119.914 0.040 0.000 2.914 13 V HA 0.747 4.880 4.120 0.021 0.000 0.314 13 V C -1.130 174.977 176.094 0.021 0.000 1.084 13 V CA -0.986 61.334 62.300 0.033 0.000 0.963 13 V CB 2.050 33.894 31.823 0.035 0.000 1.025 13 V HN 0.830 nan 8.190 nan 0.000 0.432 14 K N 5.661 126.072 120.400 0.018 0.000 2.413 14 K HA 0.697 5.030 4.320 0.021 0.000 0.257 14 K C -1.753 174.850 176.600 0.004 0.000 0.946 14 K CA -0.616 55.676 56.287 0.008 0.000 0.823 14 K CB 1.476 33.981 32.500 0.009 0.000 1.109 14 K HN 0.741 nan 8.250 nan 0.000 0.427 15 I N 3.216 123.782 120.570 -0.007 0.000 2.512 15 I HA 0.284 4.467 4.170 0.021 0.000 0.287 15 I C -0.163 175.936 176.117 -0.029 0.000 1.069 15 I CA -0.752 60.539 61.300 -0.016 0.000 1.056 15 I CB 2.006 39.993 38.000 -0.023 0.000 1.229 15 I HN 0.891 nan 8.210 nan 0.000 0.429 16 A N 4.539 127.343 122.820 -0.028 0.000 2.610 16 A HA -0.032 4.301 4.320 0.021 0.000 0.299 16 A C 1.456 179.024 177.584 -0.027 0.000 1.487 16 A CA 1.043 53.061 52.037 -0.033 0.000 0.743 16 A CB -1.844 17.121 19.000 -0.059 0.000 1.070 16 A HN 2.049 nan 8.150 nan 0.000 0.439 17 G N -2.085 106.704 108.800 -0.017 0.000 2.196 17 G HA2 -0.298 3.674 3.960 0.021 0.000 0.268 17 G HA3 -0.298 3.674 3.960 0.021 0.000 0.268 17 G C 0.062 174.953 174.900 -0.014 0.000 0.975 17 G CA 1.300 46.392 45.100 -0.013 0.000 0.648 17 G HN 1.439 nan 8.290 nan 0.000 0.538 18 Q N -0.520 119.269 119.800 -0.018 0.000 2.274 18 Q HA 0.732 5.085 4.340 0.021 0.000 0.260 18 Q C 0.191 176.183 176.000 -0.013 0.000 0.974 18 Q CA -0.685 55.107 55.803 -0.019 0.000 0.876 18 Q CB 1.750 30.472 28.738 -0.027 0.000 1.297 18 Q HN 0.369 nan 8.270 nan 0.000 0.446 19 L N 3.753 124.969 121.223 -0.011 0.000 2.322 19 L HA 0.678 5.030 4.340 0.021 0.000 0.279 19 L C -0.087 176.778 176.870 -0.009 0.000 1.036 19 L CA -0.591 54.245 54.840 -0.007 0.000 0.807 19 L CB 0.847 42.902 42.059 -0.007 0.000 1.226 19 L HN 0.660 nan 8.230 nan 0.000 0.433 20 M N 0.044 119.643 119.600 -0.001 0.000 2.773 20 M HA 0.564 5.057 4.480 0.021 0.000 0.270 20 M C -1.826 174.483 176.300 0.016 0.000 1.238 20 M CA -0.878 54.421 55.300 -0.002 0.000 0.832 20 M CB 2.633 35.235 32.600 0.003 0.000 1.672 20 M HN 0.405 nan 8.290 nan 0.000 0.480 21 E N 0.597 120.805 120.200 0.012 0.000 2.202 21 E HA 0.831 5.194 4.350 0.021 0.000 0.272 21 E C -1.126 175.598 176.600 0.206 0.000 0.951 21 E CA -0.890 55.555 56.400 0.075 0.000 0.813 21 E CB 2.379 32.042 29.700 -0.062 0.000 1.151 21 E HN 0.739 nan 8.360 nan 0.000 0.398 22 A N 2.035 125.053 122.820 0.330 0.000 2.515 22 A HA 0.458 4.791 4.320 0.021 0.000 0.298 22 A C -1.583 176.090 177.584 0.147 0.000 1.059 22 A CA -0.723 51.475 52.037 0.268 0.000 0.698 22 A CB 1.111 20.175 19.000 0.108 0.000 1.289 22 A HN 0.462 nan 8.150 nan 0.000 0.404 23 L N 1.967 123.105 121.223 -0.142 0.000 2.319 23 L HA 0.420 4.772 4.340 0.021 0.000 0.280 23 L C -0.371 176.361 176.870 -0.230 0.000 1.099 23 L CA -0.060 54.481 54.840 -0.497 0.000 0.828 23 L CB 0.325 42.048 42.059 -0.561 0.000 1.150 23 L HN 0.579 nan 8.230 nan 0.000 0.442 24 L N 5.163 126.266 121.223 -0.199 0.000 2.456 24 L HA 0.205 4.558 4.340 0.021 0.000 0.277 24 L C -0.352 176.440 176.870 -0.129 0.000 1.124 24 L CA 0.080 54.848 54.840 -0.121 0.000 0.880 24 L CB 0.097 42.104 42.059 -0.086 0.000 1.192 24 L HN 0.584 nan 8.230 nan 0.000 0.463 25 D N 1.786 122.124 120.400 -0.103 0.000 2.440 25 D HA 0.111 4.763 4.640 0.021 0.000 0.252 25 D C 1.129 177.387 176.300 -0.070 0.000 1.180 25 D CA -0.422 53.519 54.000 -0.098 0.000 0.894 25 D CB 1.441 42.181 40.800 -0.100 0.000 1.111 25 D HN 0.549 nan 8.370 nan 0.000 0.544 26 T N -0.208 114.308 114.554 -0.063 0.000 3.007 26 T HA 0.025 4.388 4.350 0.021 0.000 0.270 26 T C 1.689 176.364 174.700 -0.042 0.000 1.107 26 T CA 0.693 62.766 62.100 -0.044 0.000 1.118 26 T CB 0.041 68.888 68.868 -0.034 0.000 0.889 26 T HN 0.305 nan 8.240 nan 0.000 0.506 27 G N 0.577 109.346 108.800 -0.052 0.000 2.985 27 G HA2 0.508 4.480 3.960 0.021 0.000 0.209 27 G HA3 0.508 4.480 3.960 0.021 0.000 0.209 27 G C 0.376 175.246 174.900 -0.050 0.000 1.165 27 G CA 0.019 45.089 45.100 -0.050 0.000 0.776 27 G HN 0.821 nan 8.290 nan 0.000 0.541 28 A N 0.256 123.046 122.820 -0.049 0.000 2.303 28 A HA 0.557 4.889 4.320 0.021 0.000 0.320 28 A C 0.533 178.096 177.584 -0.035 0.000 1.192 28 A CA -0.528 51.481 52.037 -0.046 0.000 0.821 28 A CB 1.050 20.020 19.000 -0.050 0.000 1.188 28 A HN 0.027 nan 8.150 nan 0.000 0.492 29 D N 0.831 121.213 120.400 -0.030 0.000 2.183 29 D HA -0.010 4.642 4.640 0.021 0.000 0.203 29 D C -0.102 176.190 176.300 -0.013 0.000 0.969 29 D CA 1.496 55.484 54.000 -0.019 0.000 0.842 29 D CB 0.316 41.107 40.800 -0.014 0.000 0.957 29 D HN 0.608 nan 8.370 nan 0.000 0.484 30 D N -0.825 119.566 120.400 -0.015 0.000 2.493 30 D HA 0.292 4.945 4.640 0.021 0.000 0.239 30 D C -0.446 175.849 176.300 -0.008 0.000 1.049 30 D CA -0.364 53.633 54.000 -0.005 0.000 1.008 30 D CB 1.757 42.557 40.800 0.001 0.000 1.398 30 D HN -0.292 nan 8.370 nan 0.000 0.513 31 T N 0.923 115.479 114.554 0.004 0.000 2.795 31 T HA 0.606 4.969 4.350 0.021 0.000 0.282 31 T C -0.121 174.586 174.700 0.011 0.000 0.980 31 T CA -0.441 61.661 62.100 0.004 0.000 1.012 31 T CB 0.686 69.560 68.868 0.010 0.000 0.936 31 T HN 0.244 nan 8.240 nan 0.000 0.457 32 I N 3.940 124.512 120.570 0.004 0.000 2.569 32 I HA 0.541 4.724 4.170 0.021 0.000 0.290 32 I C -1.558 174.564 176.117 0.007 0.000 1.088 32 I CA -1.076 60.228 61.300 0.007 0.000 1.047 32 I CB 1.113 39.111 38.000 -0.003 0.000 1.237 32 I HN 0.502 nan 8.210 nan 0.000 0.421 33 L N 6.086 127.313 121.223 0.007 0.000 2.330 33 L HA 0.520 4.873 4.340 0.021 0.000 0.271 33 L C 0.114 176.980 176.870 -0.007 0.000 1.013 33 L CA -0.885 53.956 54.840 0.001 0.000 0.816 33 L CB 1.666 43.718 42.059 -0.012 0.000 1.287 33 L HN 0.580 nan 8.230 nan 0.000 0.435 34 E N 0.505 120.702 120.200 -0.005 0.000 2.438 34 E HA -0.117 4.246 4.350 0.021 0.000 0.261 34 E C 0.320 176.906 176.600 -0.024 0.000 1.103 34 E CA -0.062 56.332 56.400 -0.010 0.000 0.959 34 E CB 0.721 30.418 29.700 -0.005 0.000 0.958 34 E HN 0.449 nan 8.360 nan 0.000 0.447 35 E N 1.628 121.813 120.200 -0.025 0.000 2.204 35 E HA -0.201 4.162 4.350 0.021 0.000 0.195 35 E C 0.893 177.470 176.600 -0.038 0.000 0.990 35 E CA 1.406 57.785 56.400 -0.035 0.000 0.821 35 E CB 0.059 29.741 29.700 -0.029 0.000 0.750 35 E HN 0.410 nan 8.360 nan 0.000 0.477 36 E N -0.634 119.547 120.200 -0.031 0.000 2.511 36 E HA 0.020 4.383 4.350 0.021 0.000 0.196 36 E C 0.117 176.693 176.600 -0.041 0.000 1.066 36 E CA -0.027 56.354 56.400 -0.031 0.000 0.871 36 E CB -0.179 29.506 29.700 -0.025 0.000 0.863 36 E HN 0.185 nan 8.360 nan 0.000 0.520 37 M N 1.458 121.028 119.600 -0.050 0.000 2.217 37 M HA 0.048 4.540 4.480 0.021 0.000 0.352 37 M C -0.532 175.711 176.300 -0.096 0.000 1.376 37 M CA -0.279 54.980 55.300 -0.069 0.000 1.107 37 M CB 0.595 33.152 32.600 -0.072 0.000 1.723 37 M HN -0.094 nan 8.290 nan 0.000 0.461 38 S N 6.621 122.262 115.700 -0.099 0.000 2.461 38 S HA 0.661 5.143 4.470 0.021 0.000 0.322 38 S C -0.613 173.884 174.600 -0.173 0.000 1.063 38 S CA -0.944 57.191 58.200 -0.109 0.000 1.120 38 S CB 0.075 63.239 63.200 -0.060 0.000 0.968 38 S HN 0.739 nan 8.310 nan 0.000 0.467 39 L N 4.367 125.404 121.223 -0.310 0.000 2.317 39 L HA 0.591 4.944 4.340 0.021 0.000 0.281 39 L C -2.016 174.700 176.870 -0.257 0.000 1.024 39 L CA -2.152 52.416 54.840 -0.455 0.000 0.810 39 L CB 1.739 43.156 42.059 -1.069 0.000 1.240 39 L HN 0.472 nan 8.230 nan 0.000 0.427 40 P HA 0.429 nan 4.420 nan 0.000 0.276 40 P C 0.058 177.471 177.300 0.189 0.000 1.244 40 P CA 0.156 63.287 63.100 0.052 0.000 0.801 40 P CB 1.354 33.073 31.700 0.031 0.000 1.006 41 G N 0.536 109.470 108.800 0.224 0.000 2.725 41 G HA2 -0.169 3.804 3.960 0.021 0.000 0.220 41 G HA3 -0.169 3.804 3.960 0.021 0.000 0.220 41 G C -0.435 174.664 174.900 0.331 0.000 1.357 41 G CA -0.250 44.991 45.100 0.234 0.000 0.866 41 G HN 0.870 nan 8.290 nan 0.000 0.548 42 R N 0.306 120.913 120.500 0.178 0.000 2.698 42 R HA 0.485 4.838 4.340 0.021 0.000 0.266 42 R C 0.713 177.036 176.300 0.039 0.000 1.026 42 R CA 0.839 56.961 56.100 0.036 0.000 1.102 42 R CB 0.192 30.473 30.300 -0.030 0.000 0.978 42 R HN 1.134 nan 8.270 nan 0.000 0.436 43 W N 1.366 122.523 121.300 -0.239 0.000 3.047 43 W HA 0.522 5.195 4.660 0.021 0.000 0.341 43 W C -1.537 174.825 176.519 -0.263 0.000 1.225 43 W CA -0.872 56.184 57.345 -0.481 0.000 1.150 43 W CB 0.503 29.348 29.460 -1.024 0.000 1.470 43 W HN 0.676 nan 8.180 nan 0.000 0.578 44 T N -0.177 114.423 114.554 0.077 0.000 2.841 44 T HA 0.514 4.876 4.350 0.021 0.000 0.283 44 T C -2.605 172.262 174.700 0.278 0.000 1.000 44 T CA -2.060 60.043 62.100 0.005 0.000 0.977 44 T CB 2.071 70.923 68.868 -0.027 0.000 0.979 44 T HN 0.226 nan 8.240 nan 0.000 0.446 45 P HA 0.312 nan 4.420 nan 0.000 0.271 45 P C -0.725 176.679 177.300 0.173 0.000 1.216 45 P CA -0.296 63.005 63.100 0.334 0.000 0.771 45 P CB 0.829 32.658 31.700 0.215 0.000 0.864 46 K N 1.629 122.120 120.400 0.152 0.000 2.509 46 K HA 0.548 4.880 4.320 0.021 0.000 0.266 46 K C -1.689 174.975 176.600 0.107 0.000 0.987 46 K CA -0.950 55.401 56.287 0.106 0.000 0.868 46 K CB 2.215 34.768 32.500 0.087 0.000 1.421 46 K HN 0.149 nan 8.250 nan 0.000 0.444 47 V N 2.220 122.209 119.914 0.125 0.000 2.588 47 V HA 0.444 4.577 4.120 0.021 0.000 0.304 47 V C -0.750 175.462 176.094 0.197 0.000 1.042 47 V CA -0.930 61.477 62.300 0.179 0.000 0.877 47 V CB 1.714 33.671 31.823 0.222 0.000 0.996 47 V HN 0.488 nan 8.190 nan 0.000 0.425 48 V N 2.949 122.929 119.914 0.110 0.000 2.513 48 V HA 0.799 4.931 4.120 0.021 0.000 0.299 48 V C 0.624 176.468 176.094 -0.417 0.000 1.035 48 V CA -0.293 61.965 62.300 -0.070 0.000 0.889 48 V CB 1.993 33.773 31.823 -0.073 0.000 0.988 48 V HN 0.995 nan 8.190 nan 0.000 0.440 49 G N 2.254 110.489 108.800 -0.941 0.000 2.422 49 G HA2 0.663 4.636 3.960 0.021 0.000 0.317 49 G HA3 0.663 4.636 3.960 0.021 0.000 0.317 49 G C -0.036 174.443 174.900 -0.702 0.000 1.210 49 G CA 0.089 44.168 45.100 -1.701 0.000 0.930 49 G HN 1.034 nan 8.290 nan 0.000 0.468 50 G N 0.716 109.250 108.800 -0.444 0.000 3.122 50 G HA2 0.550 4.522 3.960 0.021 0.000 0.180 50 G HA3 0.550 4.522 3.960 0.021 0.000 0.180 50 G C -0.329 174.482 174.900 -0.149 0.000 1.279 50 G CA -1.020 43.943 45.100 -0.230 0.000 0.987 50 G HN 0.644 nan 8.290 nan 0.000 0.589 51 I N 1.109 121.625 120.570 -0.089 0.000 2.496 51 I HA 0.351 4.534 4.170 0.021 0.000 0.285 51 I C 1.403 177.500 176.117 -0.034 0.000 1.080 51 I CA 1.671 62.942 61.300 -0.049 0.000 1.404 51 I CB 1.071 39.048 38.000 -0.038 0.000 1.403 51 I HN 0.939 nan 8.210 nan 0.000 0.539 52 G N 3.960 112.755 108.800 -0.009 0.000 2.349 52 G HA2 -0.073 3.899 3.960 0.021 0.000 0.213 52 G HA3 -0.073 3.899 3.960 0.021 0.000 0.213 52 G C 0.388 175.311 174.900 0.038 0.000 1.044 52 G CA -0.107 44.999 45.100 0.009 0.000 0.633 52 G HN 1.338 nan 8.290 nan 0.000 0.506 53 G N -1.033 107.792 108.800 0.040 0.000 2.366 53 G HA2 0.489 4.462 3.960 0.021 0.000 0.190 53 G HA3 0.489 4.462 3.960 0.021 0.000 0.190 53 G C -1.105 173.869 174.900 0.122 0.000 1.299 53 G CA -0.137 45.057 45.100 0.157 0.000 1.056 53 G HN 0.944 nan 8.290 nan 0.000 0.468 54 F N 0.867 120.818 119.950 0.002 0.000 2.579 54 F HA 0.844 5.372 4.527 0.002 0.000 0.324 54 F C 0.669 176.471 175.800 0.003 0.000 1.058 54 F CA -0.796 57.206 58.000 0.003 0.000 0.944 54 F CB 2.396 41.399 39.000 0.005 0.000 1.245 54 F HN 0.677 nan 8.300 nan 0.000 0.477 55 M N 0.386 120.075 119.600 0.150 0.000 2.484 55 M HA 0.565 5.058 4.480 0.021 0.000 0.289 55 M C -1.827 174.529 176.300 0.093 0.000 1.206 55 M CA -1.044 54.313 55.300 0.095 0.000 0.892 55 M CB 2.359 34.980 32.600 0.034 0.000 1.712 55 M HN 0.342 nan 8.290 nan 0.000 0.462 56 K N 1.863 122.306 120.400 0.071 0.000 2.298 56 K HA 0.588 4.920 4.320 0.021 0.000 0.280 56 K C -0.344 176.266 176.600 0.016 0.000 1.032 56 K CA -0.622 55.701 56.287 0.060 0.000 0.958 56 K CB 1.238 33.771 32.500 0.055 0.000 0.978 56 K HN 0.611 nan 8.250 nan 0.000 0.472 57 V N -0.407 119.515 119.914 0.012 0.000 3.160 57 V HA 0.576 4.709 4.120 0.021 0.000 0.310 57 V C -0.915 175.125 176.094 -0.090 0.000 1.181 57 V CA -1.377 60.899 62.300 -0.040 0.000 1.047 57 V CB 1.958 33.777 31.823 -0.007 0.000 1.068 57 V HN 0.682 nan 8.190 nan 0.000 0.441 58 R N 1.379 121.755 120.500 -0.206 0.000 2.393 58 R HA 0.533 4.885 4.340 0.021 0.000 0.310 58 R C -0.709 175.540 176.300 -0.086 0.000 0.968 58 R CA -0.453 55.443 56.100 -0.340 0.000 0.867 58 R CB 1.797 31.580 30.300 -0.861 0.000 1.124 58 R HN 0.882 nan 8.270 nan 0.000 0.450 59 Q N 3.210 123.021 119.800 0.019 0.000 2.314 59 Q HA 0.224 4.576 4.340 0.021 0.000 0.259 59 Q C -1.473 174.492 176.000 -0.059 0.000 0.951 59 Q CA -0.501 55.324 55.803 0.036 0.000 0.909 59 Q CB 0.809 29.589 28.738 0.070 0.000 1.236 59 Q HN 0.536 nan 8.270 nan 0.000 0.444 60 Y N 2.470 122.839 120.300 0.115 0.000 2.335 60 Y HA 0.291 4.853 4.550 0.020 0.000 0.338 60 Y C -0.245 175.700 175.900 0.076 0.000 0.977 60 Y CA -0.746 57.422 58.100 0.113 0.000 1.114 60 Y CB 1.498 40.007 38.460 0.081 0.000 1.182 60 Y HN 0.620 nan 8.280 nan 0.000 0.463 61 D N 2.048 122.566 120.400 0.197 0.000 2.294 61 D HA 0.185 4.838 4.640 0.021 0.000 0.250 61 D C -0.349 176.024 176.300 0.121 0.000 1.058 61 D CA -0.275 53.801 54.000 0.127 0.000 0.950 61 D CB 0.970 41.820 40.800 0.083 0.000 1.158 61 D HN 0.563 nan 8.370 nan 0.000 0.453 62 Q N -0.238 119.613 119.800 0.085 0.000 2.451 62 Q HA -0.171 4.182 4.340 0.021 0.000 0.305 62 Q C -0.516 175.525 176.000 0.068 0.000 1.345 62 Q CA 0.326 56.169 55.803 0.067 0.000 0.854 62 Q CB -0.974 27.799 28.738 0.058 0.000 1.162 62 Q HN 0.342 nan 8.270 nan 0.000 0.440 63 I N 1.217 121.829 120.570 0.069 0.000 2.365 63 I HA 0.215 4.398 4.170 0.021 0.000 0.291 63 I C 0.400 176.538 176.117 0.035 0.000 1.004 63 I CA -0.868 60.460 61.300 0.048 0.000 1.311 63 I CB 1.013 39.038 38.000 0.042 0.000 1.401 63 I HN 0.228 nan 8.210 nan 0.000 0.491 64 L N 8.599 129.836 121.223 0.024 0.000 2.319 64 L HA 0.368 4.720 4.340 0.021 0.000 0.280 64 L C -0.490 176.392 176.870 0.020 0.000 1.099 64 L CA 0.269 55.124 54.840 0.024 0.000 0.828 64 L CB 0.889 42.960 42.059 0.019 0.000 1.150 64 L HN 0.305 nan 8.230 nan 0.000 0.442 65 V N 5.094 125.026 119.914 0.030 0.000 2.531 65 V HA 0.397 4.530 4.120 0.021 0.000 0.301 65 V C -0.383 175.739 176.094 0.046 0.000 1.034 65 V CA -0.722 61.596 62.300 0.030 0.000 0.865 65 V CB 1.626 33.466 31.823 0.028 0.000 0.995 65 V HN 0.797 nan 8.190 nan 0.000 0.424 66 E N 4.985 125.208 120.200 0.039 0.000 2.081 66 E HA 0.552 4.915 4.350 0.021 0.000 0.276 66 E C -1.215 175.417 176.600 0.055 0.000 0.950 66 E CA -0.426 56.006 56.400 0.052 0.000 0.776 66 E CB 0.920 30.640 29.700 0.034 0.000 1.094 66 E HN 0.670 nan 8.360 nan 0.000 0.402 67 I N 4.873 125.488 120.570 0.075 0.000 2.382 67 I HA 0.173 4.356 4.170 0.021 0.000 0.285 67 I C -0.091 176.066 176.117 0.066 0.000 1.007 67 I CA -0.944 60.388 61.300 0.053 0.000 1.142 67 I CB 1.223 39.237 38.000 0.024 0.000 1.289 67 I HN 0.746 nan 8.210 nan 0.000 0.453 68 C N 5.061 124.393 119.300 0.055 0.000 4.114 68 C HA -0.170 4.302 4.460 0.021 0.000 0.300 68 C C 1.719 176.751 174.990 0.071 0.000 1.423 68 C CA 0.521 59.573 59.018 0.056 0.000 2.034 68 C CB -2.689 25.082 27.740 0.051 0.000 1.299 68 C HN 1.309 nan 8.230 nan 0.000 0.727 69 G N -0.972 107.866 108.800 0.064 0.000 2.347 69 G HA2 -0.325 3.647 3.960 0.021 0.000 0.247 69 G HA3 -0.325 3.647 3.960 0.021 0.000 0.247 69 G C 0.154 175.098 174.900 0.074 0.000 1.037 69 G CA 0.707 45.841 45.100 0.056 0.000 0.622 69 G HN 1.095 nan 8.290 nan 0.000 0.521 70 H N 2.183 121.258 119.070 0.008 0.000 2.848 70 H HA 0.433 5.002 4.556 0.021 0.000 0.317 70 H C 0.238 175.570 175.328 0.007 0.000 1.046 70 H CA 0.481 56.534 56.048 0.007 0.000 1.470 70 H CB 0.382 30.149 29.762 0.008 0.000 1.483 70 H HN 0.332 nan 8.280 nan 0.000 0.548 71 K N 4.878 125.301 120.400 0.039 0.000 2.227 71 K HA 0.329 4.662 4.320 0.021 0.000 0.280 71 K C -0.485 176.221 176.600 0.177 0.000 1.041 71 K CA -0.642 55.696 56.287 0.085 0.000 0.905 71 K CB 1.336 33.834 32.500 -0.003 0.000 1.068 71 K HN 0.424 nan 8.250 nan 0.000 0.470 72 V N 0.469 120.473 119.914 0.150 0.000 3.102 72 V HA 0.666 4.798 4.120 0.021 0.000 0.312 72 V C -0.706 175.429 176.094 0.067 0.000 1.135 72 V CA -1.043 61.328 62.300 0.118 0.000 1.022 72 V CB 1.835 33.715 31.823 0.096 0.000 1.056 72 V HN 0.640 nan 8.190 nan 0.000 0.436 73 I N 1.435 122.038 120.570 0.055 0.000 2.499 73 I HA 0.876 5.059 4.170 0.021 0.000 0.288 73 I C 0.340 176.482 176.117 0.041 0.000 1.048 73 I CA -0.064 61.263 61.300 0.044 0.000 1.062 73 I CB 1.934 39.958 38.000 0.040 0.000 1.238 73 I HN 1.184 nan 8.210 nan 0.000 0.426 74 G N 3.039 111.865 108.800 0.043 0.000 2.548 74 G HA2 0.360 4.333 3.960 0.021 0.000 0.301 74 G HA3 0.360 4.333 3.960 0.021 0.000 0.301 74 G C -1.315 173.619 174.900 0.056 0.000 1.349 74 G CA -0.468 44.658 45.100 0.043 0.000 0.792 74 G HN 0.321 nan 8.290 nan 0.000 0.481 75 T N 0.211 114.799 114.554 0.057 0.000 2.884 75 T HA 0.493 4.856 4.350 0.021 0.000 0.298 75 T C -0.158 174.588 174.700 0.077 0.000 0.998 75 T CA 0.097 62.242 62.100 0.076 0.000 1.124 75 T CB 1.233 70.140 68.868 0.065 0.000 0.931 75 T HN 0.500 nan 8.240 nan 0.000 0.531 76 V N 4.887 124.869 119.914 0.112 0.000 2.588 76 V HA 0.434 4.567 4.120 0.021 0.000 0.304 76 V C -0.180 176.004 176.094 0.149 0.000 1.042 76 V CA -0.898 61.462 62.300 0.101 0.000 0.877 76 V CB 1.734 33.601 31.823 0.072 0.000 0.996 76 V HN 0.708 nan 8.190 nan 0.000 0.425 77 L N 4.706 125.987 121.223 0.097 0.000 2.325 77 L HA 0.706 5.059 4.340 0.021 0.000 0.279 77 L C -0.654 176.262 176.870 0.077 0.000 1.054 77 L CA -0.781 54.114 54.840 0.092 0.000 0.804 77 L CB 1.791 43.877 42.059 0.045 0.000 1.200 77 L HN 0.329 nan 8.230 nan 0.000 0.436 78 V N 1.520 121.479 119.914 0.075 0.000 2.531 78 V HA 0.903 5.036 4.120 0.021 0.000 0.301 78 V C 0.256 176.329 176.094 -0.036 0.000 1.034 78 V CA -0.279 62.033 62.300 0.020 0.000 0.865 78 V CB 1.455 33.298 31.823 0.035 0.000 0.995 78 V HN 0.999 nan 8.190 nan 0.000 0.424 79 G N 4.661 113.441 108.800 -0.034 0.000 2.554 79 G HA2 0.546 4.519 3.960 0.021 0.000 0.306 79 G HA3 0.546 4.519 3.960 0.021 0.000 0.306 79 G C -3.101 171.782 174.900 -0.028 0.000 1.320 79 G CA -0.700 44.374 45.100 -0.043 0.000 0.800 79 G HN 0.378 nan 8.290 nan 0.000 0.481 80 P HA 0.162 nan 4.420 nan 0.000 0.228 80 P C 0.407 177.701 177.300 -0.009 0.000 1.748 80 P CA 0.218 63.310 63.100 -0.014 0.000 0.909 80 P CB -0.276 31.419 31.700 -0.009 0.000 1.882 81 T N 1.338 115.887 114.554 -0.009 0.000 2.907 81 T HA 0.220 4.582 4.350 0.021 0.000 0.298 81 T C -1.292 173.410 174.700 0.004 0.000 1.017 81 T CA -1.515 60.582 62.100 -0.005 0.000 1.118 81 T CB 0.444 69.309 68.868 -0.005 0.000 0.948 81 T HN -0.003 nan 8.240 nan 0.000 0.531 82 P HA 0.240 nan 4.420 nan 0.000 0.223 82 P C -0.381 176.943 177.300 0.041 0.000 1.151 82 P CA 0.382 63.493 63.100 0.020 0.000 0.787 82 P CB 0.236 31.947 31.700 0.019 0.000 0.788 83 A N -0.958 121.893 122.820 0.052 0.000 2.572 83 A HA 0.484 4.816 4.320 0.021 0.000 0.295 83 A C -0.847 176.785 177.584 0.080 0.000 1.072 83 A CA -0.746 51.352 52.037 0.101 0.000 0.691 83 A CB 0.847 19.951 19.000 0.174 0.000 1.291 83 A HN -0.190 nan 8.150 nan 0.000 0.404 84 N N 0.670 119.435 118.700 0.109 0.000 2.483 84 N HA 0.355 5.107 4.740 0.021 0.000 0.264 84 N C -0.913 174.636 175.510 0.066 0.000 1.197 84 N CA 0.666 53.763 53.050 0.079 0.000 0.927 84 N CB 0.690 39.230 38.487 0.089 0.000 1.065 84 N HN 0.534 nan 8.380 nan 0.000 0.461 85 I N 2.846 123.426 120.570 0.018 0.000 2.466 85 I HA 0.266 4.449 4.170 0.021 0.000 0.289 85 I C -0.399 175.706 176.117 -0.020 0.000 1.026 85 I CA -0.739 60.548 61.300 -0.021 0.000 1.078 85 I CB 1.921 39.900 38.000 -0.035 0.000 1.249 85 I HN 0.169 nan 8.210 nan 0.000 0.429 86 I N 5.480 126.030 120.570 -0.033 0.000 2.291 86 I HA 0.350 4.533 4.170 0.021 0.000 0.290 86 I C 0.881 176.975 176.117 -0.038 0.000 1.050 86 I CA 0.053 61.337 61.300 -0.027 0.000 1.245 86 I CB 0.355 38.339 38.000 -0.027 0.000 1.405 86 I HN 0.618 nan 8.210 nan 0.000 0.478 87 G N 5.769 114.553 108.800 -0.028 0.000 2.537 87 G HA2 0.371 4.343 3.960 0.021 0.000 0.297 87 G HA3 0.371 4.343 3.960 0.021 0.000 0.297 87 G C 0.873 175.757 174.900 -0.026 0.000 1.310 87 G CA -0.537 44.545 45.100 -0.030 0.000 1.027 87 G HN 0.561 nan 8.290 nan 0.000 0.505 88 R N 0.143 120.628 120.500 -0.025 0.000 2.152 88 R HA -0.121 4.232 4.340 0.021 0.000 0.232 88 R C 2.375 178.665 176.300 -0.017 0.000 1.117 88 R CA 1.265 57.352 56.100 -0.022 0.000 0.981 88 R CB -0.149 30.140 30.300 -0.019 0.000 0.870 88 R HN 0.704 nan 8.270 nan 0.000 0.451 89 N N 0.915 119.609 118.700 -0.010 0.000 2.205 89 N HA -0.190 4.562 4.740 0.021 0.000 0.186 89 N C 1.321 176.828 175.510 -0.004 0.000 1.015 89 N CA 1.444 54.492 53.050 -0.002 0.000 0.862 89 N CB -0.067 38.424 38.487 0.007 0.000 0.986 89 N HN 0.160 nan 8.380 nan 0.000 0.429 90 L N 0.313 121.529 121.223 -0.010 0.000 2.425 90 L HA 0.306 4.659 4.340 0.021 0.000 0.215 90 L C 2.468 179.313 176.870 -0.041 0.000 1.065 90 L CA 0.311 55.140 54.840 -0.017 0.000 0.842 90 L CB -0.697 41.356 42.059 -0.010 0.000 1.033 90 L HN 0.052 nan 8.230 nan 0.000 0.474 91 L N -0.450 120.748 121.223 -0.041 0.000 2.083 91 L HA -0.202 4.150 4.340 0.021 0.000 0.209 91 L C 2.493 179.327 176.870 -0.060 0.000 1.083 91 L CA 1.762 56.569 54.840 -0.055 0.000 0.752 91 L CB -1.012 41.020 42.059 -0.045 0.000 0.899 91 L HN 0.421 nan 8.230 nan 0.000 0.433 92 T N -3.481 111.048 114.554 -0.042 0.000 2.803 92 T HA -0.204 4.159 4.350 0.021 0.000 0.269 92 T C 1.787 176.460 174.700 -0.046 0.000 1.052 92 T CA 0.843 62.921 62.100 -0.036 0.000 1.136 92 T CB -0.217 68.639 68.868 -0.020 0.000 0.864 92 T HN 0.266 nan 8.240 nan 0.000 0.467 93 Q N 1.370 121.139 119.800 -0.053 0.000 2.230 93 Q HA 0.161 4.514 4.340 0.021 0.000 0.202 93 Q C 2.340 178.239 176.000 -0.168 0.000 0.963 93 Q CA 0.911 56.684 55.803 -0.051 0.000 0.866 93 Q CB -0.463 28.265 28.738 -0.016 0.000 0.931 93 Q HN 0.906 nan 8.270 nan 0.000 0.452 94 I N -3.785 116.628 120.570 -0.262 0.000 3.861 94 I HA 0.403 4.586 4.170 0.021 0.000 0.329 94 I C 0.738 176.714 176.117 -0.236 0.000 1.321 94 I CA 0.368 61.378 61.300 -0.482 0.000 1.126 94 I CB -0.239 37.485 38.000 -0.459 0.000 1.018 94 I HN 0.090 nan 8.210 nan 0.000 0.407 95 G N 1.574 110.301 108.800 -0.123 0.000 2.221 95 G HA2 -0.326 3.647 3.960 0.021 0.000 0.265 95 G HA3 -0.326 3.647 3.960 0.021 0.000 0.265 95 G C 0.262 175.130 174.900 -0.053 0.000 1.041 95 G CA 0.177 45.241 45.100 -0.060 0.000 0.807 95 G HN 0.626 nan 8.290 nan 0.000 0.502 96 C N 2.013 121.276 119.300 -0.063 0.000 2.629 96 C HA 0.718 5.191 4.460 0.021 0.000 0.410 96 C C 1.254 176.224 174.990 -0.033 0.000 1.339 96 C CA 0.671 59.660 59.018 -0.047 0.000 1.810 96 C CB -0.752 26.957 27.740 -0.052 0.000 2.549 96 C HN 1.031 nan 8.230 nan 0.000 0.589 97 T N 4.873 119.412 114.554 -0.025 0.000 2.916 97 T HA 0.625 4.988 4.350 0.021 0.000 0.292 97 T C -0.762 173.933 174.700 -0.009 0.000 1.055 97 T CA -0.812 61.275 62.100 -0.022 0.000 1.009 97 T CB 1.061 69.911 68.868 -0.030 0.000 1.118 97 T HN 0.593 nan 8.240 nan 0.000 0.497 98 L N 2.156 123.380 121.223 0.002 0.000 2.307 98 L HA 0.587 4.940 4.340 0.021 0.000 0.282 98 L C -0.451 176.423 176.870 0.005 0.000 1.051 98 L CA -0.838 54.029 54.840 0.045 0.000 0.804 98 L CB 1.111 43.236 42.059 0.109 0.000 1.197 98 L HN 0.712 nan 8.230 nan 0.000 0.431 99 N N 2.982 121.708 118.700 0.044 0.000 2.249 99 N HA 0.779 5.531 4.740 0.021 0.000 0.296 99 N C -1.134 174.429 175.510 0.088 0.000 1.051 99 N CA -0.462 52.555 53.050 -0.055 0.000 0.815 99 N CB 2.074 40.544 38.487 -0.029 0.000 1.487 99 N HN 0.431 nan 8.380 nan 0.000 0.475 100 F N 0.000 119.940 119.950 -0.017 0.000 2.286 100 F HA 0.000 4.540 4.527 0.021 0.000 0.279 100 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 100 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 100 F HN 0.000 nan 8.300 nan 0.000 0.574