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 1mo1_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQQKVEVRLK TGLQARPAAL FVQEANRFTS DVFLEKDGKK VNAKSIXGLX DATA SEQUENCE SLAVSTGTEV TLIAQGEDEQ EALEKLAAYV QEEVLQ 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 Q N 1.805 121.606 119.800 0.002 0.000 2.456 3 Q HA 0.775 5.114 4.340 -0.000 0.000 0.283 3 Q C -1.459 174.542 176.000 0.002 0.000 1.084 3 Q CA -0.712 55.092 55.803 0.002 0.000 0.801 3 Q CB 3.371 32.110 28.738 0.002 0.000 1.434 3 Q HN 0.889 nan 8.270 nan 0.000 0.419 4 Q N 1.223 121.024 119.800 0.002 0.000 2.295 4 Q HA 0.274 4.614 4.340 -0.000 0.000 0.268 4 Q C -1.848 174.153 176.000 0.002 0.000 1.010 4 Q CA -0.520 55.284 55.803 0.002 0.000 0.856 4 Q CB 2.231 30.970 28.738 0.002 0.000 1.349 4 Q HN 0.474 nan 8.270 nan 0.000 0.412 5 K N 3.077 123.478 120.400 0.002 0.000 2.297 5 K HA 0.435 4.755 4.320 -0.000 0.000 0.286 5 K C -0.663 175.938 176.600 0.002 0.000 1.053 5 K CA -0.298 55.990 56.287 0.002 0.000 0.940 5 K CB 0.682 33.183 32.500 0.002 0.000 1.019 5 K HN 0.452 nan 8.250 nan 0.000 0.475 6 V N 0.514 120.429 119.914 0.002 0.000 2.962 6 V HA 0.469 4.589 4.120 -0.000 0.000 0.313 6 V C -0.726 175.369 176.094 0.003 0.000 1.099 6 V CA -1.105 61.196 62.300 0.002 0.000 0.971 6 V CB 1.693 33.518 31.823 0.002 0.000 1.028 6 V HN 0.878 nan 8.190 nan 0.000 0.430 7 E N 1.652 121.853 120.200 0.002 0.000 2.227 7 E HA 0.498 4.848 4.350 -0.000 0.000 0.282 7 E C -1.057 175.545 176.600 0.003 0.000 1.015 7 E CA -0.692 55.710 56.400 0.003 0.000 0.823 7 E CB 1.861 31.562 29.700 0.002 0.000 1.081 7 E HN 0.708 nan 8.360 nan 0.000 0.396 8 V N 6.758 126.674 119.914 0.004 0.000 2.387 8 V HA 0.129 4.249 4.120 -0.000 0.000 0.260 8 V C 1.144 177.241 176.094 0.004 0.000 1.054 8 V CA 0.161 62.463 62.300 0.004 0.000 0.967 8 V CB 0.533 32.359 31.823 0.005 0.000 1.036 8 V HN 0.740 nan 8.190 nan 0.000 0.481 9 R N 3.296 123.799 120.500 0.004 0.000 2.362 9 R HA 0.318 4.658 4.340 -0.000 0.000 0.227 9 R C 0.239 176.542 176.300 0.004 0.000 0.905 9 R CA -0.181 55.921 56.100 0.004 0.000 1.067 9 R CB 0.300 30.602 30.300 0.003 0.000 1.078 9 R HN 0.523 nan 8.270 nan 0.000 0.516 10 L N 1.675 122.901 121.223 0.005 0.000 2.464 10 L HA 0.093 4.433 4.340 -0.000 0.000 0.264 10 L C 0.486 177.360 176.870 0.006 0.000 1.199 10 L CA 0.063 54.906 54.840 0.005 0.000 0.818 10 L CB 0.339 42.401 42.059 0.006 0.000 1.102 10 L HN -0.110 nan 8.230 nan 0.000 0.473 11 K N 0.797 121.201 120.400 0.007 0.000 2.326 11 K HA 0.218 4.538 4.320 -0.000 0.000 0.275 11 K C -0.031 176.575 176.600 0.010 0.000 1.018 11 K CA -0.165 56.127 56.287 0.008 0.000 0.962 11 K CB 0.739 33.244 32.500 0.008 0.000 0.953 11 K HN 0.688 nan 8.250 nan 0.000 0.475 12 T N -1.341 113.220 114.554 0.012 0.000 2.942 12 T HA 0.801 5.151 4.350 -0.000 0.000 0.289 12 T C 0.149 174.860 174.700 0.018 0.000 1.044 12 T CA -0.890 61.219 62.100 0.014 0.000 1.023 12 T CB 2.108 70.984 68.868 0.014 0.000 1.123 12 T HN 0.659 nan 8.240 nan 0.000 0.512 13 G N 0.053 108.867 108.800 0.022 0.000 2.606 13 G HA2 0.539 4.499 3.960 -0.000 0.000 0.300 13 G HA3 0.539 4.499 3.960 -0.000 0.000 0.300 13 G C -1.250 173.673 174.900 0.037 0.000 1.360 13 G CA -1.261 43.856 45.100 0.028 0.000 0.783 13 G HN 0.920 nan 8.290 nan 0.000 0.484 14 L N 1.112 122.365 121.223 0.050 0.000 2.514 14 L HA 0.114 4.454 4.340 -0.000 0.000 0.280 14 L C 1.041 177.946 176.870 0.059 0.000 1.223 14 L CA 0.003 54.885 54.840 0.069 0.000 0.864 14 L CB 0.378 42.500 42.059 0.105 0.000 1.118 14 L HN 0.483 nan 8.230 nan 0.000 0.494 15 Q N 1.294 121.130 119.800 0.061 0.000 2.443 15 Q HA 0.142 4.482 4.340 -0.000 0.000 0.232 15 Q C 1.039 177.076 176.000 0.062 0.000 1.026 15 Q CA 0.064 55.898 55.803 0.051 0.000 0.924 15 Q CB 0.983 29.748 28.738 0.044 0.000 1.256 15 Q HN 0.829 nan 8.270 nan 0.000 0.519 16 A N 2.264 125.113 122.820 0.049 0.000 1.883 16 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 16 A C 1.954 179.577 177.584 0.064 0.000 1.186 16 A CA 2.025 54.090 52.037 0.048 0.000 0.624 16 A CB -0.511 18.509 19.000 0.033 0.000 0.822 16 A HN 0.854 nan 8.150 nan 0.000 0.444 17 R N -0.219 120.320 120.500 0.064 0.000 2.080 17 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 17 R C -0.661 175.711 176.300 0.121 0.000 1.137 17 R CA 1.497 57.642 56.100 0.075 0.000 0.943 17 R CB -2.104 28.234 30.300 0.064 0.000 0.846 17 R HN 0.449 nan 8.270 nan 0.000 0.431 18 P HA -0.057 nan 4.420 nan 0.000 0.219 18 P C 1.068 178.570 177.300 0.337 0.000 1.150 18 P CA 1.803 65.054 63.100 0.252 0.000 0.814 18 P CB 0.043 31.850 31.700 0.179 0.000 0.787 19 A N 0.739 123.695 122.820 0.226 0.000 1.898 19 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 19 A C 2.493 180.165 177.584 0.147 0.000 1.181 19 A CA 1.880 54.036 52.037 0.198 0.000 0.620 19 A CB -1.473 17.581 19.000 0.090 0.000 0.819 19 A HN 0.208 nan 8.150 nan 0.000 0.442 20 A N -0.203 122.678 122.820 0.101 0.000 1.933 20 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 20 A C 2.136 179.745 177.584 0.041 0.000 1.175 20 A CA 1.489 53.560 52.037 0.056 0.000 0.628 20 A CB -0.571 18.453 19.000 0.041 0.000 0.814 20 A HN 0.470 nan 8.150 nan 0.000 0.444 21 L N -2.223 119.034 121.223 0.057 0.000 2.156 21 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 21 L C 2.433 179.138 176.870 -0.275 0.000 1.095 21 L CA 0.924 55.728 54.840 -0.059 0.000 0.770 21 L CB -0.497 41.579 42.059 0.028 0.000 0.914 21 L HN 0.416 nan 8.230 nan 0.000 0.439 22 F N 0.557 120.276 119.950 -0.385 0.000 2.102 22 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 22 F C 2.324 177.988 175.800 -0.227 0.000 1.105 22 F CA 1.422 59.155 58.000 -0.445 0.000 1.239 22 F CB -0.498 38.507 39.000 0.008 0.000 0.991 22 F HN -0.252 nan 8.300 nan 0.000 0.474 23 V N 0.278 120.277 119.914 0.141 0.000 2.407 23 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 23 V C 2.430 178.531 176.094 0.012 0.000 1.055 23 V CA 2.139 64.462 62.300 0.038 0.000 1.049 23 V CB -0.838 30.976 31.823 -0.014 0.000 0.662 23 V HN 0.439 nan 8.190 nan 0.000 0.455 24 Q N -0.172 119.615 119.800 -0.022 0.000 2.096 24 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 24 Q C 2.251 178.216 176.000 -0.057 0.000 0.982 24 Q CA 2.227 58.002 55.803 -0.047 0.000 0.850 24 Q CB -0.038 28.665 28.738 -0.059 0.000 0.901 24 Q HN 0.664 nan 8.270 nan 0.000 0.422 25 E N 0.067 120.225 120.200 -0.071 0.000 2.046 25 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 25 E C 1.713 178.377 176.600 0.106 0.000 0.982 25 E CA 1.458 57.839 56.400 -0.031 0.000 0.800 25 E CB -0.395 29.248 29.700 -0.095 0.000 0.756 25 E HN 0.426 nan 8.360 nan 0.000 0.449 26 A N 0.893 123.825 122.820 0.188 0.000 1.940 26 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 26 A C 1.998 179.694 177.584 0.186 0.000 1.176 26 A CA 1.739 53.949 52.037 0.288 0.000 0.631 26 A CB -0.805 18.326 19.000 0.218 0.000 0.814 26 A HN 0.266 nan 8.150 nan 0.000 0.446 27 N N -0.159 118.569 118.700 0.047 0.000 2.364 27 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 27 N C 1.618 177.082 175.510 -0.077 0.000 1.022 27 N CA 0.850 53.892 53.050 -0.013 0.000 0.883 27 N CB -0.375 38.091 38.487 -0.035 0.000 0.965 27 N HN 0.551 nan 8.380 nan 0.000 0.438 28 R N -0.729 119.657 120.500 -0.189 0.000 2.189 28 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 28 R C -0.023 175.973 176.300 -0.506 0.000 1.092 28 R CA 0.487 56.347 56.100 -0.400 0.000 0.989 28 R CB -0.040 29.898 30.300 -0.603 0.000 0.876 28 R HN 0.085 nan 8.270 nan 0.000 0.457 29 F N -0.506 119.431 119.950 -0.022 0.000 2.397 29 F HA 0.105 4.632 4.527 -0.000 0.000 0.331 29 F C 1.862 177.647 175.800 -0.025 0.000 1.090 29 F CA -0.664 57.325 58.000 -0.020 0.000 1.065 29 F CB 1.315 40.306 39.000 -0.015 0.000 1.184 29 F HN -0.120 nan 8.300 nan 0.000 0.499 30 T N -2.725 111.929 114.554 0.166 0.000 3.043 30 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 30 T C 0.853 175.598 174.700 0.074 0.000 1.094 30 T CA 0.179 62.329 62.100 0.083 0.000 1.127 30 T CB -0.302 68.600 68.868 0.057 0.000 0.905 30 T HN 0.336 nan 8.240 nan 0.000 0.490 31 S N 2.231 117.991 115.700 0.099 0.000 2.573 31 S HA 0.207 4.677 4.470 -0.000 0.000 0.277 31 S C -0.079 174.516 174.600 -0.009 0.000 1.346 31 S CA -0.466 57.758 58.200 0.041 0.000 1.034 31 S CB 0.270 63.477 63.200 0.013 0.000 0.879 31 S HN 0.421 nan 8.310 nan 0.000 0.528 32 D N 1.161 121.537 120.400 -0.040 0.000 2.302 32 D HA 0.437 5.077 4.640 -0.000 0.000 0.248 32 D C -0.597 175.539 176.300 -0.274 0.000 1.094 32 D CA 0.023 53.912 54.000 -0.185 0.000 0.897 32 D CB 1.023 41.785 40.800 -0.064 0.000 1.200 32 D HN 0.118 nan 8.370 nan 0.000 0.429 33 V N 3.046 122.651 119.914 -0.515 0.000 2.638 33 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 33 V C -0.723 175.001 176.094 -0.616 0.000 1.052 33 V CA -0.741 61.350 62.300 -0.347 0.000 0.885 33 V CB 1.318 33.062 31.823 -0.132 0.000 0.999 33 V HN 0.351 nan 8.190 nan 0.000 0.424 34 F N 3.293 123.245 119.950 0.003 0.000 2.613 34 F HA 0.687 5.213 4.527 -0.000 0.000 0.314 34 F C -0.318 175.482 175.800 0.001 0.000 1.075 34 F CA -0.809 57.181 58.000 -0.017 0.000 0.945 34 F CB 1.894 40.888 39.000 -0.011 0.000 1.310 34 F HN 0.151 nan 8.300 nan 0.000 0.467 35 L N 1.453 122.789 121.223 0.188 0.000 2.346 35 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 35 L C -0.895 176.040 176.870 0.109 0.000 1.006 35 L CA -0.534 54.382 54.840 0.127 0.000 0.817 35 L CB 2.207 44.308 42.059 0.070 0.000 1.272 35 L HN 0.691 nan 8.230 nan 0.000 0.421 36 E N 3.110 123.358 120.200 0.081 0.000 2.292 36 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 36 E C -1.555 175.064 176.600 0.032 0.000 0.881 36 E CA -0.805 55.620 56.400 0.042 0.000 0.754 36 E CB 2.450 32.163 29.700 0.021 0.000 1.201 36 E HN 0.320 nan 8.360 nan 0.000 0.425 37 K N 3.005 123.416 120.400 0.019 0.000 2.571 37 K HA 0.249 4.569 4.320 -0.000 0.000 0.252 37 K C -1.608 174.996 176.600 0.007 0.000 0.956 37 K CA -0.337 55.960 56.287 0.016 0.000 0.822 37 K CB 1.057 33.571 32.500 0.023 0.000 1.286 37 K HN 0.512 nan 8.250 nan 0.000 0.439 38 D N 3.668 124.070 120.400 0.004 0.000 2.708 38 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 38 D C 0.673 176.969 176.300 -0.006 0.000 1.146 38 D CA 2.289 56.289 54.000 -0.001 0.000 0.662 38 D CB -1.189 39.612 40.800 0.002 0.000 1.059 38 D HN 1.108 nan 8.370 nan 0.000 0.428 39 G N -1.361 107.432 108.800 -0.012 0.000 2.179 39 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 39 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 39 G C 0.193 175.078 174.900 -0.025 0.000 0.977 39 G CA 0.573 45.661 45.100 -0.020 0.000 0.641 39 G HN 0.351 nan 8.290 nan 0.000 0.533 40 K N 0.300 120.690 120.400 -0.017 0.000 2.182 40 K HA 0.608 4.928 4.320 -0.000 0.000 0.262 40 K C -0.202 176.388 176.600 -0.016 0.000 0.957 40 K CA -0.685 55.592 56.287 -0.016 0.000 0.842 40 K CB 2.177 34.674 32.500 -0.004 0.000 1.099 40 K HN 0.323 nan 8.250 nan 0.000 0.438 41 K N 1.721 122.104 120.400 -0.029 0.000 2.426 41 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 41 K C -0.760 175.864 176.600 0.040 0.000 0.936 41 K CA -0.717 55.554 56.287 -0.027 0.000 0.801 41 K CB 1.376 33.778 32.500 -0.163 0.000 1.139 41 K HN 0.435 nan 8.250 nan 0.000 0.424 42 V N 0.644 120.630 119.914 0.119 0.000 2.864 42 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 42 V C -0.668 175.568 176.094 0.236 0.000 1.073 42 V CA -1.118 61.264 62.300 0.136 0.000 0.956 42 V CB 1.737 33.583 31.823 0.039 0.000 1.023 42 V HN 0.810 nan 8.190 nan 0.000 0.435 43 N N 2.219 121.003 118.700 0.141 0.000 2.430 43 N HA 0.381 5.121 4.740 -0.000 0.000 0.265 43 N C 0.854 176.256 175.510 -0.180 0.000 1.100 43 N CA 0.415 53.437 53.050 -0.047 0.000 0.961 43 N CB 1.778 40.237 38.487 -0.047 0.000 1.075 43 N HN 1.033 nan 8.380 nan 0.000 0.478 44 A N 4.160 126.807 122.820 -0.288 0.000 2.206 44 A HA -0.005 4.315 4.320 -0.000 0.000 0.211 44 A C 1.361 178.763 177.584 -0.303 0.000 1.158 44 A CA 0.869 52.665 52.037 -0.403 0.000 0.761 44 A CB -0.042 18.733 19.000 -0.374 0.000 0.801 44 A HN 0.731 nan 8.150 nan 0.000 0.473 45 K N -0.091 120.186 120.400 -0.204 0.000 2.410 45 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 45 K C 0.067 176.606 176.600 -0.101 0.000 1.023 45 K CA 0.105 56.320 56.287 -0.120 0.000 1.149 45 K CB 0.305 32.746 32.500 -0.098 0.000 0.859 45 K HN 0.248 nan 8.250 nan 0.000 0.514 46 S N 1.095 116.722 115.700 -0.122 0.000 2.552 46 S HA 0.413 4.883 4.470 -0.000 0.000 0.314 46 S C 0.119 174.669 174.600 -0.084 0.000 1.099 46 S CA -0.835 57.316 58.200 -0.081 0.000 1.070 46 S CB 0.546 63.709 63.200 -0.061 0.000 0.998 46 S HN 0.094 nan 8.310 nan 0.000 0.474 53 L N 3.826 125.054 121.223 0.008 0.000 2.349 53 L HA 0.829 5.169 4.340 -0.000 0.000 0.275 53 L C 0.343 177.223 176.870 0.017 0.000 1.115 53 L CA 0.128 54.976 54.840 0.014 0.000 0.820 53 L CB 1.030 43.100 42.059 0.018 0.000 1.135 53 L HN 0.414 nan 8.230 nan 0.000 0.445 54 A N 6.036 128.865 122.820 0.016 0.000 2.395 54 A HA 0.574 4.894 4.320 -0.000 0.000 0.286 54 A C -0.526 177.070 177.584 0.020 0.000 1.193 54 A CA 0.112 52.158 52.037 0.016 0.000 0.852 54 A CB -0.432 18.575 19.000 0.012 0.000 1.118 54 A HN 0.996 nan 8.150 nan 0.000 0.524 55 V N 0.051 119.979 119.914 0.024 0.000 3.114 55 V HA 0.917 5.037 4.120 -0.000 0.000 0.308 55 V C -0.281 175.828 176.094 0.024 0.000 1.168 55 V CA -0.581 61.736 62.300 0.027 0.000 1.015 55 V CB 1.775 33.621 31.823 0.040 0.000 1.050 55 V HN 0.686 nan 8.190 nan 0.000 0.433 56 S N 0.383 116.096 115.700 0.021 0.000 2.568 56 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 56 S C -0.204 174.405 174.600 0.015 0.000 1.089 56 S CA -0.586 57.624 58.200 0.016 0.000 0.945 56 S CB 1.931 65.138 63.200 0.012 0.000 1.077 56 S HN 1.009 nan 8.310 nan 0.000 0.485 57 T N 2.050 116.610 114.554 0.010 0.000 2.902 57 T HA 0.428 4.778 4.350 -0.000 0.000 0.301 57 T C 1.373 176.073 174.700 0.001 0.000 1.012 57 T CA 1.188 63.290 62.100 0.004 0.000 1.151 57 T CB 0.192 69.059 68.868 -0.002 0.000 0.946 57 T HN 1.154 nan 8.240 nan 0.000 0.542 58 G N 3.125 111.924 108.800 -0.002 0.000 2.232 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 58 G C 0.400 175.302 174.900 0.003 0.000 0.996 58 G CA -0.069 45.030 45.100 -0.002 0.000 0.626 58 G HN 0.817 nan 8.290 nan 0.000 0.509 59 T N 1.139 115.698 114.554 0.009 0.000 2.926 59 T HA 0.461 4.811 4.350 -0.000 0.000 0.307 59 T C 0.170 174.880 174.700 0.016 0.000 1.059 59 T CA 0.504 62.611 62.100 0.013 0.000 1.122 59 T CB 1.753 70.632 68.868 0.019 0.000 0.972 59 T HN 0.389 nan 8.240 nan 0.000 0.545 60 E N 1.828 122.037 120.200 0.015 0.000 2.227 60 E HA 0.485 4.835 4.350 -0.000 0.000 0.282 60 E C -0.465 176.150 176.600 0.026 0.000 1.015 60 E CA -0.606 55.805 56.400 0.018 0.000 0.823 60 E CB 0.671 30.378 29.700 0.012 0.000 1.081 60 E HN 0.479 nan 8.360 nan 0.000 0.396 61 V N 0.537 120.472 119.914 0.036 0.000 3.158 61 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 61 V C -0.410 175.713 176.094 0.049 0.000 1.181 61 V CA -0.869 61.459 62.300 0.045 0.000 1.054 61 V CB 2.098 33.960 31.823 0.064 0.000 1.085 61 V HN 0.571 nan 8.190 nan 0.000 0.446 62 T N 3.291 117.877 114.554 0.053 0.000 2.758 62 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 62 T C -0.648 174.101 174.700 0.082 0.000 0.981 62 T CA -0.050 62.082 62.100 0.054 0.000 0.965 62 T CB 1.001 69.892 68.868 0.039 0.000 0.927 62 T HN 0.837 nan 8.240 nan 0.000 0.448 63 L N 5.252 126.527 121.223 0.086 0.000 2.289 63 L HA 0.696 5.036 4.340 -0.000 0.000 0.285 63 L C -1.109 175.820 176.870 0.098 0.000 1.049 63 L CA -0.306 54.603 54.840 0.115 0.000 0.804 63 L CB 0.419 42.546 42.059 0.113 0.000 1.195 63 L HN 0.612 nan 8.230 nan 0.000 0.428 64 I N 4.734 125.384 120.570 0.133 0.000 2.545 64 I HA 0.762 4.932 4.170 -0.000 0.000 0.292 64 I C -0.589 175.606 176.117 0.129 0.000 1.040 64 I CA -0.562 60.820 61.300 0.137 0.000 1.068 64 I CB 2.005 40.124 38.000 0.199 0.000 1.251 64 I HN 0.783 nan 8.210 nan 0.000 0.424 65 A N 5.516 128.381 122.820 0.075 0.000 2.422 65 A HA 0.766 5.086 4.320 -0.000 0.000 0.302 65 A C -1.187 176.425 177.584 0.047 0.000 1.041 65 A CA -0.502 51.552 52.037 0.029 0.000 0.708 65 A CB 2.019 20.987 19.000 -0.053 0.000 1.257 65 A HN 0.682 nan 8.150 nan 0.000 0.414 66 Q N 1.505 121.337 119.800 0.055 0.000 2.269 66 Q HA 0.568 4.908 4.340 -0.000 0.000 0.263 66 Q C -0.416 175.611 176.000 0.044 0.000 0.983 66 Q CA 0.042 55.881 55.803 0.061 0.000 0.777 66 Q CB 1.871 30.671 28.738 0.103 0.000 1.273 66 Q HN 1.961 nan 8.270 nan 0.000 0.440 67 G N 2.064 110.884 108.800 0.033 0.000 2.359 67 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.293 67 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.293 67 G C -0.218 174.701 174.900 0.031 0.000 1.300 67 G CA -0.247 44.873 45.100 0.034 0.000 0.888 67 G HN 0.471 nan 8.290 nan 0.000 0.541 68 E N -0.284 119.939 120.200 0.038 0.000 2.118 68 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 68 E C 1.239 177.866 176.600 0.046 0.000 0.992 68 E CA 2.049 58.472 56.400 0.038 0.000 0.804 68 E CB -0.012 29.712 29.700 0.039 0.000 0.741 68 E HN 0.524 nan 8.360 nan 0.000 0.458 69 D N -0.623 119.817 120.400 0.067 0.000 2.525 69 D HA -0.040 4.600 4.640 -0.000 0.000 0.229 69 D C 1.142 177.444 176.300 0.002 0.000 1.202 69 D CA 0.026 54.077 54.000 0.086 0.000 0.828 69 D CB -0.345 40.585 40.800 0.216 0.000 1.008 69 D HN 0.386 nan 8.370 nan 0.000 0.493 70 E N 0.347 120.535 120.200 -0.020 0.000 2.118 70 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 70 E C 1.310 177.846 176.600 -0.107 0.000 0.992 70 E CA 0.834 57.192 56.400 -0.070 0.000 0.804 70 E CB -0.234 29.451 29.700 -0.025 0.000 0.741 70 E HN 0.128 nan 8.360 nan 0.000 0.458 71 Q N 0.672 120.433 119.800 -0.064 0.000 2.046 71 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 71 Q C 2.080 178.020 176.000 -0.100 0.000 0.975 71 Q CA 1.857 57.622 55.803 -0.063 0.000 0.836 71 Q CB -0.250 28.473 28.738 -0.026 0.000 0.896 71 Q HN 0.355 nan 8.270 nan 0.000 0.428 72 E N 0.762 120.907 120.200 -0.091 0.000 2.106 72 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 72 E C 1.769 178.132 176.600 -0.394 0.000 0.984 72 E CA 1.241 57.588 56.400 -0.088 0.000 0.806 72 E CB -0.197 29.563 29.700 0.100 0.000 0.750 72 E HN 0.297 nan 8.360 nan 0.000 0.458 73 A N 0.387 122.738 122.820 -0.781 0.000 1.877 73 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 73 A C 2.192 179.438 177.584 -0.562 0.000 1.186 73 A CA 1.493 52.712 52.037 -1.362 0.000 0.620 73 A CB -0.867 17.514 19.000 -1.031 0.000 0.822 73 A HN 0.378 nan 8.150 nan 0.000 0.443 74 L N 0.096 121.137 121.223 -0.303 0.000 2.012 74 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 74 L C 2.288 179.090 176.870 -0.112 0.000 1.073 74 L CA 2.494 57.247 54.840 -0.145 0.000 0.748 74 L CB -0.620 41.388 42.059 -0.084 0.000 0.891 74 L HN 0.543 nan 8.230 nan 0.000 0.431 75 E N -0.958 119.175 120.200 -0.112 0.000 2.051 75 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 75 E C 2.073 178.648 176.600 -0.043 0.000 0.991 75 E CA 1.116 57.480 56.400 -0.060 0.000 0.799 75 E CB -0.055 29.622 29.700 -0.039 0.000 0.748 75 E HN 0.261 nan 8.360 nan 0.000 0.449 76 K N 0.562 120.929 120.400 -0.055 0.000 2.057 76 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 76 K C 2.163 178.768 176.600 0.008 0.000 1.050 76 K CA 0.884 57.184 56.287 0.021 0.000 0.935 76 K CB -0.285 32.304 32.500 0.149 0.000 0.715 76 K HN 0.200 nan 8.250 nan 0.000 0.439 77 L N 0.201 121.396 121.223 -0.046 0.000 2.179 77 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 77 L C 2.434 179.260 176.870 -0.073 0.000 1.096 77 L CA 0.813 55.615 54.840 -0.064 0.000 0.779 77 L CB -0.527 41.539 42.059 0.012 0.000 0.922 77 L HN 0.028 nan 8.230 nan 0.000 0.443 78 A N 0.407 123.203 122.820 -0.040 0.000 1.898 78 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 78 A C 2.557 180.111 177.584 -0.050 0.000 1.181 78 A CA 1.615 53.632 52.037 -0.033 0.000 0.620 78 A CB -0.565 18.423 19.000 -0.021 0.000 0.819 78 A HN 0.364 nan 8.150 nan 0.000 0.442 79 A N -1.417 121.383 122.820 -0.034 0.000 1.902 79 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 79 A C 2.137 179.684 177.584 -0.062 0.000 1.181 79 A CA 1.658 53.675 52.037 -0.033 0.000 0.623 79 A CB -0.818 18.181 19.000 -0.003 0.000 0.818 79 A HN 0.712 nan 8.150 nan 0.000 0.443 80 Y N 0.727 120.929 120.300 -0.163 0.000 2.114 80 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 80 Y C 2.364 178.118 175.900 -0.243 0.000 1.143 80 Y CA 2.020 59.988 58.100 -0.221 0.000 1.135 80 Y CB -0.530 37.724 38.460 -0.344 0.000 0.980 80 Y HN 0.052 nan 8.280 nan 0.000 0.499 81 V N 0.738 120.405 119.914 -0.411 0.000 2.392 81 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 81 V C 1.794 177.734 176.094 -0.255 0.000 1.059 81 V CA 2.391 64.483 62.300 -0.348 0.000 1.051 81 V CB -0.622 31.130 31.823 -0.118 0.000 0.658 81 V HN 0.512 nan 8.190 nan 0.000 0.455 82 Q N -0.861 118.824 119.800 -0.193 0.000 2.320 82 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 82 Q C 0.100 176.014 176.000 -0.143 0.000 0.910 82 Q CA -0.100 55.624 55.803 -0.131 0.000 0.946 82 Q CB 0.212 28.903 28.738 -0.078 0.000 1.062 82 Q HN 0.648 nan 8.270 nan 0.000 0.503 83 E N 1.011 121.079 120.200 -0.219 0.000 2.360 83 E HA -0.214 4.136 4.350 -0.000 0.000 0.238 83 E C -0.941 175.597 176.600 -0.104 0.000 1.186 83 E CA 0.461 56.751 56.400 -0.183 0.000 0.719 83 E CB -1.073 28.535 29.700 -0.154 0.000 1.236 83 E HN 0.482 nan 8.360 nan 0.000 0.386 84 E N 0.253 120.400 120.200 -0.088 0.000 2.301 84 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 84 E C -0.437 176.144 176.600 -0.032 0.000 1.030 84 E CA -0.384 55.986 56.400 -0.050 0.000 0.852 84 E CB 2.297 31.973 29.700 -0.040 0.000 1.060 84 E HN 0.045 nan 8.360 nan 0.000 0.401 85 V N 4.170 124.072 119.914 -0.020 0.000 2.864 85 V HA 0.379 4.499 4.120 -0.000 0.000 0.314 85 V C -0.791 175.301 176.094 -0.003 0.000 1.073 85 V CA -0.805 61.490 62.300 -0.008 0.000 0.956 85 V CB 1.511 33.329 31.823 -0.009 0.000 1.023 85 V HN 0.556 nan 8.190 nan 0.000 0.435 86 L N 5.156 126.380 121.223 0.003 0.000 2.453 86 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 86 L C 0.900 177.771 176.870 0.002 0.000 1.182 86 L CA 0.235 55.078 54.840 0.004 0.000 0.858 86 L CB 0.413 42.477 42.059 0.009 0.000 1.120 86 L HN 0.716 nan 8.230 nan 0.000 0.474 87 Q N 0.000 119.801 119.800 0.001 0.000 2.315 87 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 87 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 87 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 87 Q HN 0.000 nan 8.270 nan 0.000 0.481