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 1xe0_1_A DATA FIRST_RESID 13 DATA SEQUENCE RGSQNFLFGC ELKADKKEYS FKVEDDENEH QLSLRTVSLG ASAKDELHVV DATA SEQUENCE EAEGINYEGK TIKIALASLK PSVQPTVSLG GFEITPPVIL RLKSGSGPVY DATA SEQUENCE VSGQHLVA 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.295 176.300 -0.009 0.000 0.893 13 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 13 R CB 0.000 nan 30.300 nan 0.000 0.687 14 G N 0.659 109.450 108.800 -0.015 0.000 2.475 14 G HA2 0.091 4.050 3.960 -0.001 0.000 0.198 14 G HA3 0.091 4.050 3.960 -0.001 0.000 0.198 14 G C 1.182 176.073 174.900 -0.016 0.000 2.226 14 G CA 0.663 45.756 45.100 -0.012 0.000 1.626 14 G HN 2.270 nan 8.290 nan 0.000 0.534 15 S N 0.941 116.634 115.700 -0.013 0.000 2.618 15 S HA 0.565 5.034 4.470 -0.001 0.000 0.254 15 S C 0.336 174.912 174.600 -0.040 0.000 1.284 15 S CA 0.638 58.829 58.200 -0.015 0.000 0.975 15 S CB 0.434 63.633 63.200 -0.000 0.000 1.022 15 S HN 0.788 nan 8.310 nan 0.000 0.571 16 Q N 0.875 120.649 119.800 -0.043 0.000 2.226 16 Q HA 0.457 4.797 4.340 -0.001 0.000 0.256 16 Q C -0.965 174.918 176.000 -0.194 0.000 0.962 16 Q CA -0.580 55.134 55.803 -0.149 0.000 0.887 16 Q CB 1.271 29.949 28.738 -0.101 0.000 1.282 16 Q HN 0.859 nan 8.270 nan 0.000 0.449 17 N N 0.212 118.666 118.700 -0.409 0.000 2.352 17 N HA 0.608 5.348 4.740 -0.001 0.000 0.291 17 N C -1.530 173.704 175.510 -0.460 0.000 1.040 17 N CA -0.540 52.363 53.050 -0.245 0.000 0.864 17 N CB 1.283 39.722 38.487 -0.081 0.000 1.440 17 N HN 0.221 nan 8.380 nan 0.000 0.483 18 F N 0.655 120.641 119.950 0.060 0.000 2.579 18 F HA 0.492 5.018 4.527 -0.001 0.000 0.324 18 F C 0.266 176.143 175.800 0.128 0.000 1.058 18 F CA -1.223 56.818 58.000 0.067 0.000 0.944 18 F CB 1.408 40.425 39.000 0.029 0.000 1.245 18 F HN 0.176 nan 8.300 nan 0.000 0.477 19 L N 1.926 123.324 121.223 0.292 0.000 2.439 19 L HA 0.222 4.562 4.340 -0.001 0.000 0.269 19 L C -0.843 176.203 176.870 0.294 0.000 1.179 19 L CA -0.058 54.914 54.840 0.220 0.000 0.828 19 L CB 0.627 42.759 42.059 0.122 0.000 1.106 19 L HN 0.486 nan 8.230 nan 0.000 0.467 20 F N 1.436 121.451 119.950 0.107 0.000 2.556 20 F HA 0.784 5.311 4.527 -0.001 0.000 0.314 20 F C -0.087 175.708 175.800 -0.008 0.000 1.106 20 F CA -0.481 57.564 58.000 0.074 0.000 0.911 20 F CB 2.017 41.037 39.000 0.034 0.000 1.190 20 F HN 0.359 nan 8.300 nan 0.000 0.448 21 G N 2.457 110.403 108.800 -1.424 0.000 2.698 21 G HA2 0.607 4.567 3.960 -0.001 0.000 0.293 21 G HA3 0.607 4.567 3.960 -0.001 0.000 0.293 21 G C -1.909 172.272 174.900 -1.199 0.000 1.437 21 G CA -0.467 43.979 45.100 -1.089 0.000 0.852 21 G HN 1.304 nan 8.290 nan 0.000 0.499 22 C N -0.495 118.385 119.300 -0.700 0.000 3.241 22 C HA 0.902 5.361 4.460 -0.001 0.000 0.312 22 C C -0.764 174.097 174.990 -0.214 0.000 1.350 22 C CA -1.030 57.682 59.018 -0.510 0.000 1.415 22 C CB 1.557 28.851 27.740 -0.743 0.000 1.770 22 C HN 0.988 nan 8.230 nan 0.000 0.466 23 E N 1.144 121.237 120.200 -0.177 0.000 2.187 23 E HA 0.720 5.069 4.350 -0.001 0.000 0.268 23 E C -1.566 174.918 176.600 -0.193 0.000 0.896 23 E CA -0.513 55.700 56.400 -0.311 0.000 0.766 23 E CB 1.292 30.820 29.700 -0.286 0.000 1.142 23 E HN 0.752 nan 8.360 nan 0.000 0.408 24 L N 4.531 125.620 121.223 -0.224 0.000 2.346 24 L HA 0.605 4.945 4.340 -0.001 0.000 0.276 24 L C -0.258 176.544 176.870 -0.113 0.000 1.006 24 L CA -0.748 54.033 54.840 -0.098 0.000 0.817 24 L CB 1.559 43.594 42.059 -0.039 0.000 1.272 24 L HN 0.581 nan 8.230 nan 0.000 0.421 25 K N 0.892 121.262 120.400 -0.050 0.000 2.533 25 K HA 0.689 5.008 4.320 -0.001 0.000 0.284 25 K C 0.240 176.840 176.600 0.000 0.000 1.025 25 K CA -0.564 55.707 56.287 -0.027 0.000 0.900 25 K CB 1.541 34.019 32.500 -0.037 0.000 1.519 25 K HN 0.324 nan 8.250 nan 0.000 0.432 26 A N 0.785 123.611 122.820 0.010 0.000 1.948 26 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 26 A C 1.342 178.929 177.584 0.005 0.000 1.177 26 A CA 2.323 54.365 52.037 0.008 0.000 0.636 26 A CB -1.009 17.995 19.000 0.008 0.000 0.815 26 A HN 0.872 nan 8.150 nan 0.000 0.449 27 D N -2.342 118.062 120.400 0.005 0.000 2.342 27 D HA 0.111 4.750 4.640 -0.001 0.000 0.221 27 D C 0.428 176.733 176.300 0.008 0.000 1.101 27 D CA 0.227 54.231 54.000 0.006 0.000 0.837 27 D CB 0.202 41.006 40.800 0.006 0.000 0.938 27 D HN 0.136 nan 8.370 nan 0.000 0.508 28 K N 0.949 121.354 120.400 0.008 0.000 3.072 28 K HA 0.131 4.451 4.320 -0.001 0.000 0.216 28 K C -0.061 176.552 176.600 0.020 0.000 1.253 28 K CA -0.091 56.206 56.287 0.016 0.000 0.891 28 K CB 0.411 32.921 32.500 0.017 0.000 1.224 28 K HN -0.100 nan 8.250 nan 0.000 0.570 29 K N 0.299 120.712 120.400 0.021 0.000 2.365 29 K HA 0.062 4.381 4.320 -0.001 0.000 0.197 29 K C -0.091 176.533 176.600 0.040 0.000 1.042 29 K CA 0.701 57.002 56.287 0.023 0.000 0.987 29 K CB 0.503 33.013 32.500 0.016 0.000 0.779 29 K HN 0.368 nan 8.250 nan 0.000 0.484 30 E N -0.255 119.976 120.200 0.052 0.000 2.256 30 E HA 0.246 4.595 4.350 -0.001 0.000 0.267 30 E C -1.666 175.016 176.600 0.137 0.000 0.892 30 E CA -0.883 55.562 56.400 0.076 0.000 0.775 30 E CB 1.873 31.595 29.700 0.038 0.000 1.207 30 E HN -0.055 nan 8.360 nan 0.000 0.420 31 Y N 1.013 121.343 120.300 0.050 0.000 2.361 31 Y HA 0.284 4.834 4.550 -0.001 0.000 0.337 31 Y C -0.855 175.108 175.900 0.106 0.000 0.965 31 Y CA -0.640 57.514 58.100 0.090 0.000 1.091 31 Y CB 1.848 40.392 38.460 0.140 0.000 1.182 31 Y HN 0.448 nan 8.280 nan 0.000 0.450 32 S N 7.244 122.670 115.700 -0.456 0.000 2.422 32 S HA 0.428 4.897 4.470 -0.001 0.000 0.308 32 S C -1.322 173.092 174.600 -0.310 0.000 1.097 32 S CA -0.419 57.622 58.200 -0.264 0.000 1.099 32 S CB -0.095 62.990 63.200 -0.191 0.000 0.976 32 S HN 0.546 nan 8.310 nan 0.000 0.471 33 F N 5.792 125.663 119.950 -0.132 0.000 2.385 33 F HA 0.609 5.135 4.527 -0.001 0.000 0.360 33 F C -0.186 175.557 175.800 -0.095 0.000 1.122 33 F CA -0.386 57.596 58.000 -0.031 0.000 1.090 33 F CB 0.677 39.668 39.000 -0.015 0.000 1.150 33 F HN 0.552 nan 8.300 nan 0.000 0.472 34 K N 5.787 125.855 120.400 -0.553 0.000 2.502 34 K HA 0.656 4.976 4.320 -0.001 0.000 0.257 34 K C -1.537 174.709 176.600 -0.589 0.000 0.938 34 K CA -1.227 54.792 56.287 -0.447 0.000 0.819 34 K CB 2.834 35.181 32.500 -0.254 0.000 1.333 34 K HN 0.397 nan 8.250 nan 0.000 0.434 35 V N -1.328 118.304 119.914 -0.471 0.000 2.604 35 V HA 0.440 4.559 4.120 -0.001 0.000 0.305 35 V C -0.232 175.680 176.094 -0.304 0.000 1.043 35 V CA -0.882 61.146 62.300 -0.452 0.000 0.888 35 V CB 1.538 32.970 31.823 -0.652 0.000 0.995 35 V HN 0.719 nan 8.190 nan 0.000 0.429 36 E N 2.451 122.512 120.200 -0.233 0.000 2.404 36 E HA 0.156 4.505 4.350 -0.001 0.000 0.261 36 E C -0.579 175.941 176.600 -0.133 0.000 1.074 36 E CA -0.036 56.277 56.400 -0.145 0.000 0.917 36 E CB 0.549 30.191 29.700 -0.096 0.000 0.965 36 E HN 1.019 nan 8.360 nan 0.000 0.433 37 D N 1.887 122.237 120.400 -0.083 0.000 2.359 37 D HA -0.040 4.600 4.640 -0.001 0.000 0.273 37 D C -0.344 175.942 176.300 -0.023 0.000 1.362 37 D CA -0.069 53.904 54.000 -0.046 0.000 1.010 37 D CB 0.230 41.014 40.800 -0.028 0.000 1.090 37 D HN 0.306 nan 8.370 nan 0.000 0.521 38 D N 0.992 121.393 120.400 0.001 0.000 2.650 38 D HA 0.424 5.063 4.640 -0.001 0.000 0.255 38 D C -0.613 175.739 176.300 0.087 0.000 1.135 38 D CA -0.843 53.187 54.000 0.050 0.000 1.099 38 D CB 0.739 41.583 40.800 0.074 0.000 1.273 38 D HN 0.094 nan 8.370 nan 0.000 0.628 39 E N 0.021 120.277 120.200 0.093 0.000 2.174 39 E HA 0.563 4.913 4.350 -0.001 0.000 0.282 39 E C -0.775 175.903 176.600 0.129 0.000 0.992 39 E CA -0.158 56.297 56.400 0.093 0.000 0.803 39 E CB 0.285 30.019 29.700 0.056 0.000 1.090 39 E HN 0.422 nan 8.360 nan 0.000 0.396 40 N N 1.862 120.647 118.700 0.143 0.000 5.813 40 N HA -0.081 4.659 4.740 -0.001 0.000 0.191 40 N C -1.309 174.316 175.510 0.191 0.000 1.064 40 N CA -0.611 52.502 53.050 0.104 0.000 0.740 40 N CB -0.026 38.458 38.487 -0.005 0.000 1.686 40 N HN 0.408 nan 8.380 nan 0.000 0.534 41 E N 0.854 121.123 120.200 0.114 0.000 2.338 41 E HA 0.229 4.578 4.350 -0.001 0.000 0.272 41 E C -0.599 176.091 176.600 0.151 0.000 1.029 41 E CA 0.085 56.575 56.400 0.151 0.000 0.872 41 E CB 0.850 30.606 29.700 0.092 0.000 1.015 41 E HN 0.249 nan 8.360 nan 0.000 0.417 42 H N 2.043 121.186 119.070 0.121 0.000 2.538 42 H HA 0.269 4.825 4.556 -0.001 0.000 0.353 42 H C -0.444 174.968 175.328 0.139 0.000 1.109 42 H CA -0.832 55.328 56.048 0.186 0.000 1.192 42 H CB 1.721 31.612 29.762 0.216 0.000 1.555 42 H HN 0.323 nan 8.280 nan 0.000 0.518 43 Q N 2.203 122.144 119.800 0.235 0.000 2.375 43 Q HA 0.258 4.597 4.340 -0.001 0.000 0.271 43 Q C -0.993 175.012 176.000 0.009 0.000 1.074 43 Q CA -1.139 54.731 55.803 0.111 0.000 0.808 43 Q CB 3.496 32.283 28.738 0.082 0.000 1.327 43 Q HN 0.409 nan 8.270 nan 0.000 0.441 44 L N 1.255 122.376 121.223 -0.171 0.000 2.276 44 L HA 0.423 4.762 4.340 -0.001 0.000 0.286 44 L C -0.598 176.113 176.870 -0.265 0.000 1.024 44 L CA 0.111 54.676 54.840 -0.458 0.000 0.826 44 L CB 1.578 42.998 42.059 -1.065 0.000 1.211 44 L HN 0.487 nan 8.230 nan 0.000 0.422 45 S N 6.215 121.829 115.700 -0.143 0.000 2.423 45 S HA 0.525 4.995 4.470 -0.001 0.000 0.317 45 S C -0.333 174.246 174.600 -0.035 0.000 1.065 45 S CA -0.681 57.494 58.200 -0.040 0.000 1.111 45 S CB -0.091 63.123 63.200 0.023 0.000 0.968 45 S HN 0.628 nan 8.310 nan 0.000 0.474 46 L N 5.941 127.144 121.223 -0.033 0.000 2.331 46 L HA 0.454 4.794 4.340 -0.001 0.000 0.278 46 L C 1.585 178.492 176.870 0.062 0.000 1.106 46 L CA -0.582 54.252 54.840 -0.010 0.000 0.824 46 L CB 0.631 42.646 42.059 -0.073 0.000 1.142 46 L HN 0.628 nan 8.230 nan 0.000 0.443 47 R N 0.993 121.532 120.500 0.065 0.000 2.119 47 R HA 0.185 4.525 4.340 -0.001 0.000 0.202 47 R C 0.439 176.774 176.300 0.059 0.000 1.114 47 R CA 0.805 56.943 56.100 0.063 0.000 1.089 47 R CB 0.612 30.945 30.300 0.056 0.000 1.000 47 R HN 0.784 nan 8.270 nan 0.000 0.487 48 T N -1.800 112.788 114.554 0.057 0.000 2.896 48 T HA 0.617 4.967 4.350 -0.001 0.000 0.297 48 T C -0.701 174.032 174.700 0.054 0.000 1.108 48 T CA -0.715 61.415 62.100 0.050 0.000 1.004 48 T CB 2.444 71.333 68.868 0.036 0.000 1.159 48 T HN -0.176 nan 8.240 nan 0.000 0.499 49 V N 2.409 122.353 119.914 0.050 0.000 2.531 49 V HA 0.822 4.942 4.120 -0.001 0.000 0.301 49 V C -0.190 175.931 176.094 0.045 0.000 1.034 49 V CA -0.670 61.660 62.300 0.049 0.000 0.865 49 V CB 1.448 33.296 31.823 0.042 0.000 0.995 49 V HN 1.325 nan 8.190 nan 0.000 0.424 50 S N 4.576 120.314 115.700 0.064 0.000 2.564 50 S HA 0.797 5.267 4.470 -0.001 0.000 0.274 50 S C -1.117 173.528 174.600 0.075 0.000 1.124 50 S CA -0.910 57.323 58.200 0.056 0.000 0.869 50 S CB 1.734 64.962 63.200 0.047 0.000 1.105 50 S HN 0.484 nan 8.310 nan 0.000 0.472 51 L N 2.183 123.414 121.223 0.014 0.000 2.292 51 L HA 0.588 4.927 4.340 -0.001 0.000 0.284 51 L C 1.190 178.094 176.870 0.057 0.000 1.065 51 L CA -0.636 54.182 54.840 -0.037 0.000 0.806 51 L CB 0.885 42.856 42.059 -0.146 0.000 1.175 51 L HN 1.035 nan 8.230 nan 0.000 0.431 52 G N 1.188 110.067 108.800 0.132 0.000 2.606 52 G HA2 0.323 4.283 3.960 -0.001 0.000 0.252 52 G HA3 0.323 4.283 3.960 -0.001 0.000 0.252 52 G C 0.932 175.868 174.900 0.060 0.000 1.206 52 G CA 0.152 45.360 45.100 0.179 0.000 0.861 52 G HN 0.861 nan 8.290 nan 0.000 0.561 53 A N 0.384 123.231 122.820 0.044 0.000 1.978 53 A HA -0.080 4.240 4.320 -0.001 0.000 0.220 53 A C 2.565 180.164 177.584 0.025 0.000 1.170 53 A CA 2.556 54.605 52.037 0.020 0.000 0.636 53 A CB -0.496 18.510 19.000 0.010 0.000 0.810 53 A HN 1.261 nan 8.150 nan 0.000 0.448 54 S N -0.560 115.163 115.700 0.038 0.000 2.528 54 S HA 0.485 4.955 4.470 -0.001 0.000 0.219 54 S C 1.012 175.637 174.600 0.041 0.000 0.985 54 S CA 0.399 58.621 58.200 0.036 0.000 0.914 54 S CB -0.671 62.553 63.200 0.040 0.000 0.776 54 S HN 0.989 nan 8.310 nan 0.000 0.526 55 A N 2.233 125.072 122.820 0.032 0.000 2.567 55 A HA 0.220 4.540 4.320 -0.001 0.000 0.240 55 A C 0.374 178.016 177.584 0.096 0.000 1.053 55 A CA -0.004 52.060 52.037 0.046 0.000 0.755 55 A CB -0.138 18.800 19.000 -0.103 0.000 0.978 55 A HN 0.565 nan 8.150 nan 0.000 0.507 56 K N 1.188 121.685 120.400 0.162 0.000 2.414 56 K HA 0.032 4.352 4.320 -0.001 0.000 0.272 56 K C -0.266 176.442 176.600 0.180 0.000 0.993 56 K CA -0.050 56.318 56.287 0.135 0.000 0.964 56 K CB 0.435 32.989 32.500 0.090 0.000 0.925 56 K HN 0.693 nan 8.250 nan 0.000 0.487 57 D N 3.661 124.121 120.400 0.100 0.000 2.545 57 D HA -0.009 4.630 4.640 -0.001 0.000 0.227 57 D C -0.729 175.613 176.300 0.069 0.000 1.150 57 D CA 0.119 54.172 54.000 0.089 0.000 1.046 57 D CB -0.223 40.609 40.800 0.053 0.000 1.098 57 D HN 0.442 nan 8.370 nan 0.000 0.502 58 E N 0.522 120.776 120.200 0.089 0.000 2.433 58 E HA 0.321 4.670 4.350 -0.001 0.000 0.278 58 E C -0.991 175.624 176.600 0.026 0.000 0.976 58 E CA -1.208 55.194 56.400 0.002 0.000 0.793 58 E CB 0.856 30.497 29.700 -0.098 0.000 1.311 58 E HN 0.008 nan 8.360 nan 0.000 0.460 59 L N 1.940 123.155 121.223 -0.013 0.000 2.453 59 L HA 0.161 4.500 4.340 -0.001 0.000 0.272 59 L C -0.620 176.208 176.870 -0.072 0.000 1.182 59 L CA 0.531 55.388 54.840 0.028 0.000 0.858 59 L CB 0.085 42.154 42.059 0.017 0.000 1.120 59 L HN 0.479 nan 8.230 nan 0.000 0.474 60 H N 4.317 123.392 119.070 0.009 0.000 2.489 60 H HA 0.511 5.066 4.556 -0.001 0.000 0.343 60 H C -1.077 174.256 175.328 0.008 0.000 1.086 60 H CA -0.886 55.165 56.048 0.006 0.000 1.198 60 H CB 1.833 31.597 29.762 0.003 0.000 1.490 60 H HN 0.332 nan 8.280 nan 0.000 0.504 61 V N 4.199 124.172 119.914 0.099 0.000 2.487 61 V HA 0.211 4.331 4.120 -0.001 0.000 0.298 61 V C -0.104 176.023 176.094 0.056 0.000 1.028 61 V CA -0.769 61.570 62.300 0.065 0.000 0.860 61 V CB 2.046 33.892 31.823 0.037 0.000 0.991 61 V HN 0.448 nan 8.190 nan 0.000 0.427 62 V N 4.948 124.891 119.914 0.049 0.000 2.495 62 V HA 0.578 4.697 4.120 -0.001 0.000 0.298 62 V C -0.119 175.990 176.094 0.025 0.000 1.031 62 V CA -0.500 61.821 62.300 0.035 0.000 0.871 62 V CB 1.750 33.591 31.823 0.030 0.000 0.988 62 V HN 1.052 nan 8.190 nan 0.000 0.432 63 E N 4.199 124.408 120.200 0.016 0.000 2.312 63 E HA 0.870 5.219 4.350 -0.001 0.000 0.267 63 E C -0.981 175.612 176.600 -0.012 0.000 0.894 63 E CA -0.977 55.428 56.400 0.007 0.000 0.773 63 E CB 2.452 32.161 29.700 0.015 0.000 1.241 63 E HN 0.718 nan 8.360 nan 0.000 0.432 64 A N 2.072 124.872 122.820 -0.033 0.000 2.350 64 A HA 0.492 4.811 4.320 -0.001 0.000 0.324 64 A C -0.940 176.627 177.584 -0.029 0.000 1.118 64 A CA -0.678 51.324 52.037 -0.059 0.000 0.783 64 A CB 1.491 20.399 19.000 -0.153 0.000 1.236 64 A HN 0.735 nan 8.150 nan 0.000 0.457 65 E N 1.410 121.598 120.200 -0.020 0.000 2.216 65 E HA 0.581 4.930 4.350 -0.001 0.000 0.260 65 E C -0.070 176.526 176.600 -0.006 0.000 0.880 65 E CA -0.281 56.116 56.400 -0.006 0.000 0.765 65 E CB 1.514 31.214 29.700 0.001 0.000 1.174 65 E HN 1.064 nan 8.360 nan 0.000 0.417 66 G N 3.193 111.993 108.800 -0.000 0.000 2.561 66 G HA2 0.283 4.242 3.960 -0.001 0.000 0.310 66 G HA3 0.283 4.242 3.960 -0.001 0.000 0.310 66 G C -1.337 173.573 174.900 0.016 0.000 1.292 66 G CA -0.761 44.342 45.100 0.005 0.000 0.811 66 G HN 0.374 nan 8.290 nan 0.000 0.482 67 I N 2.474 123.057 120.570 0.023 0.000 2.416 67 I HA 0.208 4.377 4.170 -0.001 0.000 0.288 67 I C 0.532 176.680 176.117 0.052 0.000 1.051 67 I CA -0.957 60.359 61.300 0.027 0.000 1.375 67 I CB 0.401 38.415 38.000 0.024 0.000 1.407 67 I HN 0.676 nan 8.210 nan 0.000 0.516 68 N N 6.325 125.055 118.700 0.050 0.000 2.366 68 N HA -0.030 4.709 4.740 -0.001 0.000 0.277 68 N C 0.667 176.241 175.510 0.107 0.000 1.275 68 N CA -0.082 53.029 53.050 0.101 0.000 0.964 68 N CB -0.074 38.472 38.487 0.099 0.000 1.167 68 N HN 0.559 nan 8.380 nan 0.000 0.568 69 Y N -2.568 117.745 120.300 0.021 0.000 2.583 69 Y HA 0.309 4.858 4.550 -0.001 0.000 0.293 69 Y C 0.784 176.692 175.900 0.014 0.000 1.157 69 Y CA 0.484 58.595 58.100 0.018 0.000 1.315 69 Y CB -0.271 38.200 38.460 0.018 0.000 1.021 69 Y HN 0.597 nan 8.280 nan 0.000 0.536 70 E N 0.455 120.311 120.200 -0.572 0.000 2.479 70 E HA 0.204 4.554 4.350 -0.001 0.000 0.193 70 E C 1.419 177.901 176.600 -0.196 0.000 1.049 70 E CA 0.351 56.466 56.400 -0.475 0.000 0.870 70 E CB 0.049 29.465 29.700 -0.474 0.000 0.944 70 E HN 0.708 nan 8.360 nan 0.000 0.492 71 G N 2.040 110.773 108.800 -0.112 0.000 2.143 71 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.249 71 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.249 71 G C 0.027 174.900 174.900 -0.045 0.000 0.981 71 G CA 0.148 45.215 45.100 -0.055 0.000 0.665 71 G HN 0.145 nan 8.290 nan 0.000 0.528 72 K N 0.798 121.166 120.400 -0.052 0.000 2.159 72 K HA 0.508 4.828 4.320 -0.001 0.000 0.266 72 K C 0.129 176.719 176.600 -0.016 0.000 0.975 72 K CA -0.482 55.783 56.287 -0.037 0.000 0.865 72 K CB 1.239 33.710 32.500 -0.049 0.000 1.087 72 K HN 0.075 nan 8.250 nan 0.000 0.446 73 T N 3.938 118.486 114.554 -0.010 0.000 2.853 73 T HA 0.208 4.557 4.350 -0.001 0.000 0.298 73 T C 0.401 175.104 174.700 0.004 0.000 0.978 73 T CA -0.108 61.991 62.100 -0.002 0.000 1.152 73 T CB -0.341 68.524 68.868 -0.004 0.000 0.914 73 T HN 0.475 nan 8.240 nan 0.000 0.539 74 I N -0.278 120.300 120.570 0.014 0.000 3.002 74 I HA 0.739 4.909 4.170 -0.001 0.000 0.310 74 I C -0.892 175.237 176.117 0.020 0.000 1.087 74 I CA -1.480 59.832 61.300 0.020 0.000 1.017 74 I CB 2.261 40.281 38.000 0.033 0.000 1.226 74 I HN 0.270 nan 8.210 nan 0.000 0.443 75 K N 4.964 125.376 120.400 0.021 0.000 2.323 75 K HA 0.661 4.981 4.320 -0.001 0.000 0.259 75 K C -1.003 175.615 176.600 0.029 0.000 0.947 75 K CA -0.551 55.748 56.287 0.019 0.000 0.819 75 K CB 2.406 34.915 32.500 0.015 0.000 1.109 75 K HN 0.701 nan 8.250 nan 0.000 0.429 76 I N -1.122 119.467 120.570 0.032 0.000 2.569 76 I HA 0.692 4.861 4.170 -0.001 0.000 0.296 76 I C -0.584 175.560 176.117 0.046 0.000 1.028 76 I CA -1.138 60.193 61.300 0.052 0.000 1.082 76 I CB 2.120 40.173 38.000 0.088 0.000 1.264 76 I HN 0.522 nan 8.210 nan 0.000 0.429 77 A N 5.878 128.732 122.820 0.057 0.000 2.328 77 A HA 0.579 4.899 4.320 -0.001 0.000 0.284 77 A C 0.605 178.236 177.584 0.079 0.000 1.160 77 A CA -0.587 51.482 52.037 0.053 0.000 0.818 77 A CB 0.631 19.660 19.000 0.048 0.000 1.087 77 A HN 0.938 nan 8.150 nan 0.000 0.504 78 L N 1.468 122.731 121.223 0.066 0.000 2.221 78 L HA 0.375 4.714 4.340 -0.001 0.000 0.202 78 L C 1.077 178.003 176.870 0.094 0.000 1.074 78 L CA 1.104 56.002 54.840 0.097 0.000 0.795 78 L CB -0.178 41.899 42.059 0.030 0.000 0.960 78 L HN 0.788 nan 8.230 nan 0.000 0.458 79 A N -0.978 121.882 122.820 0.067 0.000 2.577 79 A HA 0.630 4.949 4.320 -0.001 0.000 0.297 79 A C -1.010 176.608 177.584 0.058 0.000 1.060 79 A CA -0.328 51.746 52.037 0.062 0.000 0.697 79 A CB 1.428 20.464 19.000 0.060 0.000 1.281 79 A HN -0.087 nan 8.150 nan 0.000 0.402 80 S N 1.332 117.065 115.700 0.055 0.000 2.474 80 S HA 0.722 5.192 4.470 -0.001 0.000 0.321 80 S C -0.528 174.110 174.600 0.063 0.000 1.080 80 S CA -0.342 57.894 58.200 0.060 0.000 1.106 80 S CB 0.232 63.461 63.200 0.048 0.000 0.984 80 S HN 0.524 nan 8.310 nan 0.000 0.464 81 L N 2.741 124.014 121.223 0.084 0.000 2.333 81 L HA 0.707 5.047 4.340 -0.001 0.000 0.263 81 L C -0.447 176.490 176.870 0.110 0.000 1.014 81 L CA -0.886 53.995 54.840 0.069 0.000 0.820 81 L CB 2.210 44.290 42.059 0.034 0.000 1.352 81 L HN 0.445 nan 8.230 nan 0.000 0.421 82 K N 1.589 122.037 120.400 0.079 0.000 2.550 82 K HA 0.386 4.706 4.320 -0.001 0.000 0.252 82 K C -2.398 174.235 176.600 0.054 0.000 0.943 82 K CA -1.337 55.014 56.287 0.106 0.000 0.806 82 K CB 2.923 35.476 32.500 0.089 0.000 1.289 82 K HN 0.057 nan 8.250 nan 0.000 0.435 83 P HA -0.156 nan 4.420 nan 0.000 0.216 83 P C 0.709 178.022 177.300 0.022 0.000 1.150 83 P CA 1.198 64.309 63.100 0.019 0.000 0.837 83 P CB 0.186 31.899 31.700 0.021 0.000 0.786 84 S N -2.672 113.046 115.700 0.030 0.000 2.605 84 S HA 0.149 4.618 4.470 -0.001 0.000 0.217 84 S C 1.335 175.948 174.600 0.021 0.000 0.958 84 S CA -0.029 58.185 58.200 0.023 0.000 0.919 84 S CB -0.645 62.569 63.200 0.024 0.000 0.780 84 S HN -0.051 nan 8.310 nan 0.000 0.507 85 V N 0.063 119.991 119.914 0.024 0.000 3.058 85 V HA 0.410 4.529 4.120 -0.001 0.000 0.233 85 V C 0.447 176.553 176.094 0.019 0.000 1.255 85 V CA 0.255 62.568 62.300 0.022 0.000 1.267 85 V CB 0.319 32.158 31.823 0.027 0.000 1.049 85 V HN 0.548 nan 8.190 nan 0.000 0.486 86 Q N 0.399 120.212 119.800 0.022 0.000 3.737 86 Q HA 0.187 4.526 4.340 -0.001 0.000 0.182 86 Q C -2.499 173.510 176.000 0.016 0.000 0.855 86 Q CA -0.828 54.986 55.803 0.019 0.000 0.781 86 Q CB 2.152 30.904 28.738 0.023 0.000 1.464 86 Q HN 0.273 nan 8.270 nan 0.000 0.462 87 P HA 0.030 nan 4.420 nan 0.000 0.236 87 P C -0.138 177.162 177.300 -0.001 0.000 1.177 87 P CA 0.546 63.644 63.100 -0.004 0.000 0.773 87 P CB 0.517 32.213 31.700 -0.006 0.000 0.878 88 T N -0.237 114.322 114.554 0.008 0.000 2.916 88 T HA 0.434 4.784 4.350 -0.001 0.000 0.298 88 T C -0.964 173.748 174.700 0.020 0.000 1.031 88 T CA -0.425 61.683 62.100 0.014 0.000 0.993 88 T CB 2.435 71.309 68.868 0.010 0.000 1.045 88 T HN -0.392 nan 8.240 nan 0.000 0.454 89 V N 2.311 122.241 119.914 0.027 0.000 2.483 89 V HA 0.559 4.678 4.120 -0.001 0.000 0.297 89 V C 0.076 176.192 176.094 0.038 0.000 1.027 89 V CA -0.759 61.560 62.300 0.033 0.000 0.855 89 V CB 1.970 33.818 31.823 0.041 0.000 0.995 89 V HN 0.933 nan 8.190 nan 0.000 0.424 90 S N 4.636 120.356 115.700 0.033 0.000 2.465 90 S HA 0.421 4.890 4.470 -0.001 0.000 0.279 90 S C 0.854 175.483 174.600 0.049 0.000 1.201 90 S CA -0.535 57.688 58.200 0.038 0.000 1.053 90 S CB 0.478 63.694 63.200 0.027 0.000 0.953 90 S HN 0.622 nan 8.310 nan 0.000 0.488 91 L N 4.611 125.877 121.223 0.071 0.000 2.509 91 L HA 0.243 4.582 4.340 -0.001 0.000 0.222 91 L C 1.948 178.867 176.870 0.081 0.000 1.123 91 L CA 0.378 55.280 54.840 0.103 0.000 0.856 91 L CB -0.699 41.459 42.059 0.166 0.000 0.985 91 L HN 0.997 nan 8.230 nan 0.000 0.456 92 G N 0.539 109.373 108.800 0.057 0.000 2.179 92 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.257 92 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.257 92 G C 0.772 175.699 174.900 0.045 0.000 1.010 92 G CA 0.336 45.458 45.100 0.037 0.000 0.736 92 G HN 0.783 nan 8.290 nan 0.000 0.513 93 G N -1.285 107.560 108.800 0.076 0.000 2.600 93 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.251 93 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.251 93 G C -0.007 174.974 174.900 0.134 0.000 1.142 93 G CA 0.151 45.300 45.100 0.082 0.000 0.994 93 G HN 1.637 nan 8.290 nan 0.000 0.511 94 F N 1.534 121.472 119.950 -0.019 0.000 2.405 94 F HA 0.426 4.952 4.527 -0.001 0.000 0.358 94 F C 0.715 176.490 175.800 -0.041 0.000 1.151 94 F CA -0.849 57.136 58.000 -0.024 0.000 1.161 94 F CB 0.372 39.360 39.000 -0.021 0.000 1.245 94 F HN 0.298 nan 8.300 nan 0.000 0.545 95 E N 6.546 126.942 120.200 0.328 0.000 2.338 95 E HA 0.377 4.727 4.350 -0.001 0.000 0.272 95 E C -0.628 176.065 176.600 0.154 0.000 1.029 95 E CA -0.182 56.311 56.400 0.155 0.000 0.872 95 E CB 1.791 31.552 29.700 0.103 0.000 1.015 95 E HN 0.587 nan 8.360 nan 0.000 0.417 96 I N 2.057 122.627 120.570 -0.000 0.000 2.607 96 I HA 0.144 4.313 4.170 -0.001 0.000 0.290 96 I C -0.413 175.693 176.117 -0.018 0.000 1.129 96 I CA -0.670 60.608 61.300 -0.037 0.000 1.042 96 I CB 2.389 40.272 38.000 -0.194 0.000 1.242 96 I HN 0.370 nan 8.210 nan 0.000 0.421 97 T N 7.137 121.710 114.554 0.031 0.000 2.794 97 T HA 0.258 4.608 4.350 -0.001 0.000 0.296 97 T C -2.242 172.498 174.700 0.065 0.000 0.949 97 T CA -0.899 61.237 62.100 0.060 0.000 1.101 97 T CB 0.568 69.475 68.868 0.065 0.000 0.905 97 T HN 0.355 nan 8.240 nan 0.000 0.516 98 P HA 0.211 nan 4.420 nan 0.000 0.270 98 P C -2.511 174.809 177.300 0.033 0.000 1.223 98 P CA -1.199 61.971 63.100 0.118 0.000 0.785 98 P CB -0.298 31.456 31.700 0.090 0.000 0.923 99 P HA 0.303 nan 4.420 nan 0.000 0.281 99 P C -1.024 176.305 177.300 0.048 0.000 1.249 99 P CA -0.348 62.764 63.100 0.020 0.000 0.810 99 P CB 1.305 32.985 31.700 -0.034 0.000 1.008 100 V N 2.662 122.628 119.914 0.088 0.000 2.932 100 V HA 0.461 4.580 4.120 -0.001 0.000 0.307 100 V C -0.974 175.158 176.094 0.064 0.000 1.147 100 V CA -0.951 61.375 62.300 0.044 0.000 0.951 100 V CB 2.068 33.884 31.823 -0.012 0.000 1.031 100 V HN 0.361 nan 8.190 nan 0.000 0.426 101 I N 6.331 126.921 120.570 0.033 0.000 2.377 101 I HA 0.461 4.630 4.170 -0.001 0.000 0.293 101 I C -0.504 175.645 176.117 0.054 0.000 0.987 101 I CA -0.483 60.847 61.300 0.051 0.000 1.185 101 I CB 1.626 39.639 38.000 0.022 0.000 1.341 101 I HN 0.389 nan 8.210 nan 0.000 0.455 102 L N 6.702 127.994 121.223 0.115 0.000 2.295 102 L HA 0.627 4.967 4.340 -0.001 0.000 0.285 102 L C -0.114 176.808 176.870 0.087 0.000 1.035 102 L CA -0.562 54.331 54.840 0.088 0.000 0.806 102 L CB 1.376 43.514 42.059 0.131 0.000 1.214 102 L HN 0.592 nan 8.230 nan 0.000 0.426 103 R N 2.966 123.495 120.500 0.049 0.000 2.621 103 R HA 0.416 4.756 4.340 -0.001 0.000 0.284 103 R C -1.472 174.847 176.300 0.032 0.000 0.998 103 R CA -0.924 55.200 56.100 0.041 0.000 0.895 103 R CB 1.849 32.166 30.300 0.028 0.000 1.195 103 R HN 0.482 nan 8.270 nan 0.000 0.450 104 L N 5.289 126.530 121.223 0.031 0.000 2.385 104 L HA 0.192 4.532 4.340 -0.001 0.000 0.285 104 L C 1.115 177.998 176.870 0.022 0.000 1.125 104 L CA 0.625 55.483 54.840 0.031 0.000 0.890 104 L CB 0.453 42.531 42.059 0.032 0.000 1.251 104 L HN 0.791 nan 8.230 nan 0.000 0.445 105 K N 1.848 122.261 120.400 0.020 0.000 2.155 105 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 105 K C -0.054 176.546 176.600 -0.001 0.000 1.052 105 K CA 1.081 57.374 56.287 0.011 0.000 0.948 105 K CB 0.277 32.785 32.500 0.014 0.000 0.728 105 K HN 0.749 nan 8.250 nan 0.000 0.448 106 S N -1.428 114.269 115.700 -0.005 0.000 2.570 106 S HA 0.663 5.133 4.470 -0.001 0.000 0.270 106 S C -0.424 174.122 174.600 -0.090 0.000 1.149 106 S CA -0.594 57.582 58.200 -0.040 0.000 0.837 106 S CB 1.778 64.952 63.200 -0.043 0.000 1.124 106 S HN 0.518 nan 8.310 nan 0.000 0.465 107 G N 0.872 109.565 108.800 -0.178 0.000 2.707 107 G HA2 0.025 3.984 3.960 -0.001 0.000 0.686 107 G HA3 0.025 3.984 3.960 -0.001 0.000 0.686 107 G C 0.489 175.283 174.900 -0.176 0.000 1.315 107 G CA 0.295 45.159 45.100 -0.395 0.000 0.832 107 G HN 1.968 nan 8.290 nan 0.000 0.573 108 S N 0.078 115.687 115.700 -0.152 0.000 2.458 108 S HA 0.467 4.937 4.470 -0.001 0.000 0.223 108 S C 2.165 176.858 174.600 0.155 0.000 1.019 108 S CA 1.386 59.614 58.200 0.047 0.000 0.937 108 S CB -0.277 62.963 63.200 0.066 0.000 0.788 108 S HN 2.926 nan 8.310 nan 0.000 0.511 109 G N 2.014 111.039 108.800 0.375 0.000 2.697 109 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.240 109 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.240 109 G C -3.008 171.929 174.900 0.062 0.000 1.346 109 G CA -0.410 44.772 45.100 0.136 0.000 0.887 109 G HN 0.535 nan 8.290 nan 0.000 0.569 110 P HA 0.480 nan 4.420 nan 0.000 0.271 110 P C -0.188 176.965 177.300 -0.245 0.000 1.216 110 P CA -0.204 62.799 63.100 -0.162 0.000 0.776 110 P CB 1.282 32.865 31.700 -0.193 0.000 0.881 111 V N 3.685 123.398 119.914 -0.334 0.000 2.628 111 V HA 0.393 4.513 4.120 -0.001 0.000 0.306 111 V C -0.492 175.297 176.094 -0.508 0.000 1.045 111 V CA -0.528 61.603 62.300 -0.282 0.000 0.905 111 V CB 1.205 32.957 31.823 -0.118 0.000 0.997 111 V HN 0.397 nan 8.190 nan 0.000 0.436 112 Y N 1.700 121.969 120.300 -0.051 0.000 2.429 112 Y HA 0.721 5.271 4.550 -0.001 0.000 0.342 112 Y C -0.065 175.806 175.900 -0.048 0.000 1.004 112 Y CA -0.915 57.148 58.100 -0.062 0.000 1.075 112 Y CB 2.195 40.612 38.460 -0.071 0.000 1.214 112 Y HN 0.359 nan 8.280 nan 0.000 0.455 113 V N 2.379 122.327 119.914 0.057 0.000 2.555 113 V HA 0.635 4.755 4.120 -0.001 0.000 0.302 113 V C -0.494 175.626 176.094 0.043 0.000 1.038 113 V CA -0.835 61.502 62.300 0.061 0.000 0.887 113 V CB 1.673 33.544 31.823 0.079 0.000 0.991 113 V HN 0.822 nan 8.190 nan 0.000 0.434 114 S N 2.708 118.453 115.700 0.075 0.000 2.566 114 S HA 1.018 5.488 4.470 -0.001 0.000 0.298 114 S C -0.187 174.504 174.600 0.152 0.000 1.083 114 S CA 0.118 58.361 58.200 0.073 0.000 0.978 114 S CB 2.268 65.486 63.200 0.029 0.000 1.073 114 S HN 1.549 nan 8.310 nan 0.000 0.491 115 G N 1.051 109.976 108.800 0.208 0.000 2.364 115 G HA2 0.482 4.442 3.960 -0.001 0.000 0.286 115 G HA3 0.482 4.442 3.960 -0.001 0.000 0.286 115 G C -2.230 172.793 174.900 0.205 0.000 1.241 115 G CA -0.775 44.430 45.100 0.175 0.000 0.887 115 G HN 0.765 nan 8.290 nan 0.000 0.484 116 Q N -0.279 119.613 119.800 0.153 0.000 2.356 116 Q HA 0.457 4.797 4.340 -0.001 0.000 0.270 116 Q C -1.426 174.698 176.000 0.207 0.000 1.058 116 Q CA -0.947 54.965 55.803 0.182 0.000 0.802 116 Q CB 2.686 31.492 28.738 0.113 0.000 1.303 116 Q HN 0.569 nan 8.270 nan 0.000 0.444 117 H N 3.361 122.559 119.070 0.213 0.000 2.556 117 H HA 0.396 4.951 4.556 -0.001 0.000 0.310 117 H C -1.457 174.027 175.328 0.261 0.000 1.057 117 H CA -0.517 55.678 56.048 0.244 0.000 1.264 117 H CB 0.297 30.301 29.762 0.402 0.000 1.404 117 H HN 0.539 nan 8.280 nan 0.000 0.462 118 L N 5.619 127.112 121.223 0.450 0.000 2.295 118 L HA 0.419 4.759 4.340 -0.001 0.000 0.285 118 L C -0.421 176.587 176.870 0.232 0.000 1.035 118 L CA -1.073 53.923 54.840 0.260 0.000 0.806 118 L CB 1.806 43.949 42.059 0.141 0.000 1.214 118 L HN 0.298 nan 8.230 nan 0.000 0.426 119 V N 2.374 122.347 119.914 0.098 0.000 2.483 119 V HA 0.775 4.894 4.120 -0.001 0.000 0.297 119 V C 0.031 176.099 176.094 -0.044 0.000 1.027 119 V CA -0.373 61.877 62.300 -0.084 0.000 0.855 119 V CB 1.406 33.188 31.823 -0.068 0.000 0.995 119 V HN 0.930 nan 8.190 nan 0.000 0.424 120 A N 0.000 122.789 122.820 -0.052 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 120 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 120 A CB 0.000 19.005 19.000 0.009 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486