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 3mpy_1_A DATA FIRST_RESID 2 DATA SEQUENCE EALGMIETRG LVALIEASDA MVKAARVKLV GVKQIGGGLC TAMVRGDVAA DATA SEQUENCE CKAATDAGAA AAQRIGELVS VHVIPRPHGD LEEVFPIGLK GDSSNL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.589 176.600 -0.018 0.000 1.382 2 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 A N 2.634 125.440 122.820 -0.023 0.000 2.292 3 A HA 0.611 4.936 4.320 0.008 0.000 0.265 3 A C -0.758 176.803 177.584 -0.037 0.000 1.133 3 A CA -0.312 51.706 52.037 -0.033 0.000 0.807 3 A CB 0.437 19.413 19.000 -0.039 0.000 1.102 3 A HN 0.468 nan 8.150 nan 0.000 0.502 4 L N 0.015 121.204 121.223 -0.057 0.000 2.410 4 L HA 0.688 5.033 4.340 0.008 0.000 0.270 4 L C -0.081 176.736 176.870 -0.089 0.000 0.983 4 L CA -0.247 54.557 54.840 -0.059 0.000 0.822 4 L CB 1.537 43.564 42.059 -0.053 0.000 1.285 4 L HN 0.892 nan 8.230 nan 0.000 0.409 5 G N 4.553 113.313 108.800 -0.066 0.000 2.481 5 G HA2 0.786 4.751 3.960 0.008 0.000 0.315 5 G HA3 0.786 4.751 3.960 0.008 0.000 0.315 5 G C -1.323 173.547 174.900 -0.049 0.000 1.231 5 G CA -0.596 44.462 45.100 -0.069 0.000 0.968 5 G HN 0.542 nan 8.290 nan 0.000 0.482 6 M N 1.018 120.596 119.600 -0.037 0.000 2.465 6 M HA 0.492 4.977 4.480 0.008 0.000 0.284 6 M C -1.346 174.953 176.300 -0.001 0.000 1.212 6 M CA -0.539 54.748 55.300 -0.022 0.000 0.910 6 M CB 3.006 35.588 32.600 -0.030 0.000 1.725 6 M HN 0.203 nan 8.290 nan 0.000 0.477 7 I N 1.070 121.638 120.570 -0.003 0.000 2.619 7 I HA 0.452 4.627 4.170 0.008 0.000 0.292 7 I C -1.116 175.000 176.117 -0.002 0.000 1.100 7 I CA -0.417 60.885 61.300 0.002 0.000 1.043 7 I CB 2.484 40.485 38.000 0.001 0.000 1.239 7 I HN 0.753 nan 8.210 nan 0.000 0.420 8 E N 2.907 123.107 120.200 -0.001 0.000 2.212 8 E HA 0.645 5.000 4.350 0.008 0.000 0.268 8 E C -1.305 175.294 176.600 -0.002 0.000 0.902 8 E CA -0.303 56.094 56.400 -0.004 0.000 0.779 8 E CB 2.315 32.011 29.700 -0.007 0.000 1.172 8 E HN 0.540 nan 8.360 nan 0.000 0.409 9 T N 2.179 116.732 114.554 -0.001 0.000 2.903 9 T HA 0.373 4.728 4.350 0.008 0.000 0.299 9 T C -1.139 173.560 174.700 -0.000 0.000 1.093 9 T CA -0.698 61.402 62.100 -0.001 0.000 1.002 9 T CB 1.258 70.127 68.868 0.000 0.000 1.127 9 T HN 0.374 nan 8.240 nan 0.000 0.488 10 R N 1.372 121.872 120.500 -0.000 0.000 2.233 10 R HA 0.581 4.926 4.340 0.008 0.000 0.334 10 R C -0.199 176.101 176.300 0.001 0.000 1.037 10 R CA 0.137 56.237 56.100 0.000 0.000 0.920 10 R CB -0.107 30.193 30.300 -0.000 0.000 1.137 10 R HN 0.987 nan 8.270 nan 0.000 0.492 11 G N 2.993 111.794 108.800 0.002 0.000 2.841 11 G HA2 -0.166 3.799 3.960 0.008 0.000 0.684 11 G HA3 -0.166 3.799 3.960 0.008 0.000 0.684 11 G C -0.485 174.416 174.900 0.002 0.000 1.273 11 G CA -0.535 44.566 45.100 0.002 0.000 0.811 11 G HN 0.532 nan 8.290 nan 0.000 0.631 12 L N 3.049 124.273 121.223 0.003 0.000 2.270 12 L HA 0.218 4.563 4.340 0.008 0.000 0.210 12 L C 2.841 179.713 176.870 0.003 0.000 1.104 12 L CA 2.593 57.435 54.840 0.003 0.000 0.804 12 L CB -0.011 42.050 42.059 0.004 0.000 0.937 12 L HN 1.433 nan 8.230 nan 0.000 0.450 13 V N -2.557 117.358 119.914 0.002 0.000 2.453 13 V HA -0.001 4.124 4.120 0.008 0.000 0.247 13 V C 2.507 178.602 176.094 0.002 0.000 1.048 13 V CA 1.217 63.518 62.300 0.002 0.000 1.049 13 V CB -1.602 30.222 31.823 0.002 0.000 0.672 13 V HN 0.321 nan 8.190 nan 0.000 0.457 14 A N 0.746 123.567 122.820 0.001 0.000 1.917 14 A HA -0.199 4.126 4.320 0.008 0.000 0.219 14 A C 2.202 179.787 177.584 0.001 0.000 1.182 14 A CA 2.464 54.502 52.037 0.001 0.000 0.633 14 A CB -0.753 18.247 19.000 0.001 0.000 0.819 14 A HN 0.626 nan 8.150 nan 0.000 0.448 15 L N -0.752 120.472 121.223 0.001 0.000 2.109 15 L HA -0.011 4.334 4.340 0.008 0.000 0.207 15 L C 2.133 179.004 176.870 0.002 0.000 1.086 15 L CA 1.271 56.112 54.840 0.002 0.000 0.760 15 L CB -0.226 41.834 42.059 0.002 0.000 0.910 15 L HN 0.463 nan 8.230 nan 0.000 0.437 16 I N -0.176 120.395 120.570 0.002 0.000 2.315 16 I HA -0.242 3.933 4.170 0.008 0.000 0.248 16 I C 2.279 178.397 176.117 0.001 0.000 1.117 16 I CA 1.899 63.200 61.300 0.002 0.000 1.404 16 I CB -0.414 37.587 38.000 0.002 0.000 1.071 16 I HN 0.575 nan 8.210 nan 0.000 0.419 17 E N 1.371 121.571 120.200 0.001 0.000 2.046 17 E HA -0.137 4.217 4.350 0.008 0.000 0.190 17 E C 2.198 178.799 176.600 0.001 0.000 0.982 17 E CA 1.598 57.999 56.400 0.001 0.000 0.800 17 E CB -0.334 29.367 29.700 0.001 0.000 0.756 17 E HN 0.416 nan 8.360 nan 0.000 0.449 18 A N 0.694 123.515 122.820 0.001 0.000 1.892 18 A HA -0.236 4.089 4.320 0.008 0.000 0.218 18 A C 2.488 180.072 177.584 -0.000 0.000 1.188 18 A CA 2.163 54.200 52.037 0.000 0.000 0.631 18 A CB -1.042 17.959 19.000 0.001 0.000 0.822 18 A HN 0.356 nan 8.150 nan 0.000 0.447 19 S N -0.629 115.071 115.700 0.000 0.000 2.400 19 S HA -0.186 4.288 4.470 0.008 0.000 0.232 19 S C 1.682 176.282 174.600 -0.000 0.000 1.025 19 S CA 1.645 59.845 58.200 -0.000 0.000 0.993 19 S CB -0.410 62.790 63.200 0.001 0.000 0.808 19 S HN 0.790 nan 8.310 nan 0.000 0.478 20 D N 0.918 121.319 120.400 0.000 0.000 2.194 20 D HA 0.112 4.757 4.640 0.008 0.000 0.204 20 D C 1.908 178.208 176.300 -0.000 0.000 0.964 20 D CA 0.867 54.867 54.000 0.000 0.000 0.846 20 D CB -0.188 40.612 40.800 0.000 0.000 0.962 20 D HN 0.311 nan 8.370 nan 0.000 0.490 21 A N 0.097 122.916 122.820 -0.000 0.000 1.898 21 A HA -0.101 4.224 4.320 0.008 0.000 0.216 21 A C 2.250 179.833 177.584 -0.001 0.000 1.181 21 A CA 1.078 53.114 52.037 -0.001 0.000 0.620 21 A CB -0.535 18.464 19.000 -0.000 0.000 0.819 21 A HN 0.255 nan 8.150 nan 0.000 0.442 22 M N -0.932 118.667 119.600 -0.002 0.000 2.059 22 M HA -0.140 4.345 4.480 0.008 0.000 0.259 22 M C 2.158 178.456 176.300 -0.003 0.000 1.072 22 M CA 1.563 56.861 55.300 -0.003 0.000 1.117 22 M CB -0.495 32.103 32.600 -0.004 0.000 1.320 22 M HN 0.244 nan 8.290 nan 0.000 0.408 23 V N 0.696 120.608 119.914 -0.003 0.000 2.594 23 V HA -0.251 3.874 4.120 0.008 0.000 0.253 23 V C 1.999 178.092 176.094 -0.002 0.000 1.069 23 V CA 1.692 63.990 62.300 -0.002 0.000 1.082 23 V CB -0.588 31.234 31.823 -0.002 0.000 0.680 23 V HN 0.454 nan 8.190 nan 0.000 0.469 24 K N -0.121 120.278 120.400 -0.002 0.000 2.365 24 K HA 0.158 4.483 4.320 0.008 0.000 0.197 24 K C 1.763 178.362 176.600 -0.002 0.000 1.042 24 K CA 0.950 57.236 56.287 -0.001 0.000 0.987 24 K CB 0.023 32.522 32.500 -0.001 0.000 0.779 24 K HN 0.448 nan 8.250 nan 0.000 0.484 25 A N 0.809 123.628 122.820 -0.002 0.000 2.303 25 A HA 0.493 4.818 4.320 0.008 0.000 0.217 25 A C 0.477 178.059 177.584 -0.003 0.000 1.205 25 A CA 0.217 52.252 52.037 -0.002 0.000 0.875 25 A CB 0.436 19.435 19.000 -0.002 0.000 0.910 25 A HN 0.195 nan 8.150 nan 0.000 0.501 26 A N -0.710 122.108 122.820 -0.003 0.000 2.601 26 A HA 0.620 4.945 4.320 0.008 0.000 0.291 26 A C -0.924 176.658 177.584 -0.005 0.000 1.075 26 A CA -0.805 51.230 52.037 -0.004 0.000 0.671 26 A CB 0.541 19.538 19.000 -0.006 0.000 1.277 26 A HN 0.091 nan 8.150 nan 0.000 0.417 27 R N 1.032 121.529 120.500 -0.005 0.000 3.710 27 R HA 0.323 4.668 4.340 0.008 0.000 0.201 27 R C -0.129 176.167 176.300 -0.006 0.000 1.641 27 R CA 0.251 56.348 56.100 -0.005 0.000 1.390 27 R CB -0.802 29.495 30.300 -0.005 0.000 1.341 27 R HN 0.750 nan 8.270 nan 0.000 0.728 28 V N -1.572 118.338 119.914 -0.006 0.000 2.960 28 V HA 0.620 4.745 4.120 0.008 0.000 0.315 28 V C -0.431 175.660 176.094 -0.005 0.000 1.087 28 V CA -1.344 60.952 62.300 -0.007 0.000 0.982 28 V CB 2.587 34.404 31.823 -0.009 0.000 1.039 28 V HN 0.283 nan 8.190 nan 0.000 0.437 29 K N 2.376 122.773 120.400 -0.005 0.000 2.323 29 K HA 0.656 4.980 4.320 0.008 0.000 0.259 29 K C -1.135 175.464 176.600 -0.002 0.000 0.947 29 K CA -0.791 55.494 56.287 -0.003 0.000 0.819 29 K CB 1.736 34.234 32.500 -0.002 0.000 1.109 29 K HN 0.849 nan 8.250 nan 0.000 0.429 30 L N 6.308 127.531 121.223 -0.001 0.000 2.361 30 L HA 0.134 4.479 4.340 0.008 0.000 0.278 30 L C 0.329 177.202 176.870 0.004 0.000 1.113 30 L CA 0.420 55.261 54.840 0.001 0.000 0.849 30 L CB 1.194 43.254 42.059 0.002 0.000 1.155 30 L HN 0.716 nan 8.230 nan 0.000 0.452 31 V N 1.974 121.892 119.914 0.006 0.000 3.570 31 V HA 0.781 4.906 4.120 0.008 0.000 0.257 31 V C 0.721 176.824 176.094 0.016 0.000 1.272 31 V CA 0.560 62.866 62.300 0.011 0.000 1.079 31 V CB -0.320 31.511 31.823 0.012 0.000 0.829 31 V HN 0.884 nan 8.190 nan 0.000 0.454 32 G N -1.033 107.777 108.800 0.017 0.000 2.349 32 G HA2 0.532 4.497 3.960 0.008 0.000 0.294 32 G HA3 0.532 4.497 3.960 0.008 0.000 0.294 32 G C -2.034 172.878 174.900 0.019 0.000 1.380 32 G CA 0.149 45.262 45.100 0.022 0.000 0.811 32 G HN 0.904 nan 8.290 nan 0.000 0.519 33 V N -0.455 119.472 119.914 0.023 0.000 2.924 33 V HA 0.870 4.995 4.120 0.008 0.000 0.300 33 V C -1.721 174.388 176.094 0.025 0.000 1.227 33 V CA -0.826 61.484 62.300 0.018 0.000 0.954 33 V CB 2.156 33.987 31.823 0.013 0.000 1.055 33 V HN 1.145 nan 8.190 nan 0.000 0.429 34 K N 4.718 125.133 120.400 0.024 0.000 2.513 34 K HA 0.598 4.923 4.320 0.008 0.000 0.251 34 K C -0.890 175.725 176.600 0.025 0.000 0.939 34 K CA -0.510 55.797 56.287 0.033 0.000 0.793 34 K CB 1.943 34.476 32.500 0.055 0.000 1.241 34 K HN 0.838 nan 8.250 nan 0.000 0.431 35 Q N 4.731 124.546 119.800 0.025 0.000 2.235 35 Q HA 0.397 4.742 4.340 0.008 0.000 0.256 35 Q C -0.259 175.755 176.000 0.024 0.000 0.951 35 Q CA -0.775 55.039 55.803 0.020 0.000 0.890 35 Q CB 1.509 30.256 28.738 0.015 0.000 1.279 35 Q HN 0.546 nan 8.270 nan 0.000 0.444 36 I N 0.836 121.419 120.570 0.021 0.000 3.833 36 I HA 0.297 4.472 4.170 0.008 0.000 0.328 36 I C 0.742 176.869 176.117 0.017 0.000 1.554 36 I CA 0.463 61.777 61.300 0.023 0.000 1.116 36 I CB -0.530 37.485 38.000 0.024 0.000 1.182 36 I HN 0.971 nan 8.210 nan 0.000 0.459 37 G N 1.072 109.881 108.800 0.014 0.000 2.795 37 G HA2 0.112 4.077 3.960 0.008 0.000 0.664 37 G HA3 0.112 4.077 3.960 0.008 0.000 0.664 37 G C 0.738 175.643 174.900 0.009 0.000 1.381 37 G CA -0.133 44.973 45.100 0.011 0.000 0.853 37 G HN 1.011 nan 8.290 nan 0.000 0.545 38 G N -1.340 107.464 108.800 0.007 0.000 2.189 38 G HA2 0.336 4.301 3.960 0.008 0.000 0.267 38 G HA3 0.336 4.301 3.960 0.008 0.000 0.267 38 G C 1.981 176.883 174.900 0.004 0.000 0.975 38 G CA 1.087 46.191 45.100 0.005 0.000 0.644 38 G HN 3.159 nan 8.290 nan 0.000 0.537 39 G N -1.379 107.424 108.800 0.005 0.000 2.143 39 G HA2 -0.210 3.755 3.960 0.008 0.000 0.248 39 G HA3 -0.210 3.755 3.960 0.008 0.000 0.248 39 G C 0.319 175.221 174.900 0.004 0.000 0.991 39 G CA 0.581 45.684 45.100 0.005 0.000 0.689 39 G HN 1.341 nan 8.290 nan 0.000 0.522 40 L N 0.390 121.616 121.223 0.005 0.000 2.312 40 L HA 0.628 4.972 4.340 0.008 0.000 0.281 40 L C 0.875 177.748 176.870 0.005 0.000 1.070 40 L CA -0.589 54.253 54.840 0.003 0.000 0.805 40 L CB 1.227 43.288 42.059 0.003 0.000 1.174 40 L HN 0.457 nan 8.230 nan 0.000 0.434 41 C N 0.054 119.355 119.300 0.003 0.000 2.985 41 C HA 0.809 5.274 4.460 0.008 0.000 0.314 41 C C -0.310 174.681 174.990 0.001 0.000 1.215 41 C CA -0.803 58.218 59.018 0.005 0.000 1.414 41 C CB 1.379 29.123 27.740 0.006 0.000 1.842 41 C HN 0.740 nan 8.230 nan 0.000 0.477 42 T N 1.419 115.974 114.554 0.001 0.000 2.916 42 T HA 0.796 5.151 4.350 0.008 0.000 0.298 42 T C -0.315 174.384 174.700 -0.002 0.000 1.031 42 T CA -0.071 62.027 62.100 -0.005 0.000 0.993 42 T CB 1.728 70.587 68.868 -0.015 0.000 1.045 42 T HN 1.284 nan 8.240 nan 0.000 0.454 43 A N 3.185 126.002 122.820 -0.004 0.000 2.337 43 A HA 0.916 5.241 4.320 0.008 0.000 0.329 43 A C -0.824 176.755 177.584 -0.008 0.000 1.146 43 A CA -0.774 51.262 52.037 -0.002 0.000 0.800 43 A CB 0.854 19.854 19.000 -0.001 0.000 1.220 43 A HN 0.752 nan 8.150 nan 0.000 0.472 44 M N 1.642 121.239 119.600 -0.005 0.000 2.393 44 M HA 0.564 5.049 4.480 0.008 0.000 0.316 44 M C -0.407 175.890 176.300 -0.006 0.000 1.087 44 M CA -0.582 54.712 55.300 -0.010 0.000 0.937 44 M CB 2.266 34.864 32.600 -0.004 0.000 1.668 44 M HN 0.723 nan 8.290 nan 0.000 0.438 45 V N -0.090 119.816 119.914 -0.013 0.000 2.914 45 V HA 0.842 4.967 4.120 0.008 0.000 0.314 45 V C -0.992 175.093 176.094 -0.015 0.000 1.084 45 V CA -0.879 61.415 62.300 -0.011 0.000 0.963 45 V CB 2.319 34.135 31.823 -0.012 0.000 1.025 45 V HN 0.823 nan 8.190 nan 0.000 0.432 46 R N 1.677 122.170 120.500 -0.011 0.000 2.750 46 R HA 0.943 5.288 4.340 0.008 0.000 0.281 46 R C 0.033 176.326 176.300 -0.012 0.000 0.972 46 R CA -0.023 56.069 56.100 -0.013 0.000 0.912 46 R CB 1.829 32.124 30.300 -0.007 0.000 1.187 46 R HN 1.500 nan 8.270 nan 0.000 0.464 47 G N 0.876 109.667 108.800 -0.015 0.000 2.335 47 G HA2 0.136 4.101 3.960 0.008 0.000 0.291 47 G HA3 0.136 4.101 3.960 0.008 0.000 0.291 47 G C -1.715 173.176 174.900 -0.015 0.000 1.261 47 G CA -0.824 44.269 45.100 -0.013 0.000 0.871 47 G HN 0.460 nan 8.290 nan 0.000 0.491 48 D N -0.020 120.372 120.400 -0.013 0.000 2.368 48 D HA 0.261 4.906 4.640 0.008 0.000 0.240 48 D C 1.762 178.052 176.300 -0.016 0.000 1.169 48 D CA -0.416 53.577 54.000 -0.013 0.000 0.906 48 D CB 1.426 42.220 40.800 -0.009 0.000 1.187 48 D HN 0.166 nan 8.370 nan 0.000 0.435 49 V N 0.994 120.898 119.914 -0.016 0.000 2.490 49 V HA -0.251 3.874 4.120 0.008 0.000 0.250 49 V C 2.368 178.452 176.094 -0.017 0.000 1.061 49 V CA 2.369 64.658 62.300 -0.020 0.000 1.064 49 V CB -0.827 30.986 31.823 -0.017 0.000 0.670 49 V HN 0.761 nan 8.190 nan 0.000 0.461 50 A N -0.026 122.787 122.820 -0.012 0.000 1.873 50 A HA -0.046 4.279 4.320 0.008 0.000 0.215 50 A C 2.431 180.009 177.584 -0.010 0.000 1.186 50 A CA 1.852 53.883 52.037 -0.009 0.000 0.616 50 A CB -0.729 18.267 19.000 -0.007 0.000 0.823 50 A HN 0.546 nan 8.150 nan 0.000 0.442 51 A N -1.082 121.731 122.820 -0.011 0.000 1.933 51 A HA -0.159 4.166 4.320 0.008 0.000 0.218 51 A C 2.187 179.763 177.584 -0.013 0.000 1.175 51 A CA 1.670 53.701 52.037 -0.010 0.000 0.628 51 A CB -1.170 17.824 19.000 -0.010 0.000 0.814 51 A HN 0.598 nan 8.150 nan 0.000 0.444 52 C N -0.323 118.966 119.300 -0.019 0.000 2.456 52 C HA 0.050 4.515 4.460 0.008 0.000 0.279 52 C C 2.528 177.504 174.990 -0.023 0.000 1.427 52 C CA 0.715 59.718 59.018 -0.025 0.000 1.778 52 C CB -0.747 26.970 27.740 -0.038 0.000 1.842 52 C HN 0.513 nan 8.230 nan 0.000 0.531 53 K N 1.319 121.709 120.400 -0.017 0.000 2.137 53 K HA 0.081 4.406 4.320 0.008 0.000 0.202 53 K C 2.287 178.884 176.600 -0.006 0.000 1.052 53 K CA 1.275 57.555 56.287 -0.011 0.000 0.961 53 K CB -0.478 32.018 32.500 -0.007 0.000 0.741 53 K HN 0.437 nan 8.250 nan 0.000 0.452 54 A N 2.208 125.025 122.820 -0.006 0.000 1.841 54 A HA -0.073 4.252 4.320 0.008 0.000 0.214 54 A C 2.482 180.063 177.584 -0.004 0.000 1.195 54 A CA 2.002 54.036 52.037 -0.004 0.000 0.611 54 A CB -0.871 18.127 19.000 -0.004 0.000 0.835 54 A HN 0.264 nan 8.150 nan 0.000 0.443 55 A N -0.123 122.694 122.820 -0.006 0.000 1.873 55 A HA -0.302 4.023 4.320 0.008 0.000 0.219 55 A C 2.462 180.043 177.584 -0.005 0.000 1.269 55 A CA 3.720 55.753 52.037 -0.006 0.000 0.671 55 A CB -1.827 17.168 19.000 -0.010 0.000 0.842 55 A HN 0.994 nan 8.150 nan 0.000 0.460 56 T N -3.340 111.210 114.554 -0.006 0.000 3.035 56 T HA -0.042 4.313 4.350 0.008 0.000 0.268 56 T C 1.174 175.875 174.700 0.002 0.000 1.109 56 T CA 1.647 63.745 62.100 -0.003 0.000 1.119 56 T CB -0.357 68.508 68.868 -0.004 0.000 0.900 56 T HN 0.402 nan 8.240 nan 0.000 0.503 57 D N 1.471 121.872 120.400 0.002 0.000 2.213 57 D HA 0.307 4.952 4.640 0.008 0.000 0.205 57 D C 2.358 178.659 176.300 0.002 0.000 0.961 57 D CA 0.962 54.964 54.000 0.004 0.000 0.853 57 D CB -0.366 40.437 40.800 0.004 0.000 0.967 57 D HN 0.509 nan 8.370 nan 0.000 0.496 58 A N 0.334 123.154 122.820 0.001 0.000 1.898 58 A HA 0.050 4.375 4.320 0.008 0.000 0.216 58 A C 2.302 179.887 177.584 0.000 0.000 1.181 58 A CA 1.801 53.838 52.037 0.000 0.000 0.620 58 A CB -1.047 17.953 19.000 -0.001 0.000 0.819 58 A HN 0.292 nan 8.150 nan 0.000 0.442 59 G N -0.638 108.163 108.800 0.000 0.000 2.422 59 G HA2 0.077 4.042 3.960 0.008 0.000 0.218 59 G HA3 0.077 4.042 3.960 0.008 0.000 0.218 59 G C 1.683 176.584 174.900 0.002 0.000 1.140 59 G CA 1.315 46.415 45.100 0.001 0.000 0.775 59 G HN 0.733 nan 8.290 nan 0.000 0.545 60 A N 1.411 124.233 122.820 0.003 0.000 1.855 60 A HA 0.273 4.598 4.320 0.008 0.000 0.215 60 A C 2.857 180.443 177.584 0.003 0.000 1.191 60 A CA 2.242 54.282 52.037 0.004 0.000 0.613 60 A CB -1.029 17.974 19.000 0.006 0.000 0.829 60 A HN 0.837 nan 8.150 nan 0.000 0.442 61 A N 0.064 122.886 122.820 0.002 0.000 1.881 61 A HA -0.081 4.244 4.320 0.008 0.000 0.219 61 A C 2.562 180.146 177.584 0.001 0.000 1.215 61 A CA 3.174 55.212 52.037 0.002 0.000 0.648 61 A CB -1.330 17.671 19.000 0.001 0.000 0.832 61 A HN 1.267 nan 8.150 nan 0.000 0.455 62 A N -0.813 122.007 122.820 0.001 0.000 1.898 62 A HA 0.211 4.536 4.320 0.008 0.000 0.216 62 A C 2.548 180.133 177.584 0.001 0.000 1.181 62 A CA 2.200 54.237 52.037 0.001 0.000 0.620 62 A CB -1.117 17.884 19.000 0.001 0.000 0.819 62 A HN 1.267 nan 8.150 nan 0.000 0.442 63 A N -0.537 122.284 122.820 0.001 0.000 1.892 63 A HA -0.272 4.053 4.320 0.008 0.000 0.218 63 A C 2.083 179.667 177.584 0.001 0.000 1.188 63 A CA 1.811 53.849 52.037 0.001 0.000 0.631 63 A CB -0.673 18.328 19.000 0.001 0.000 0.822 63 A HN 0.641 nan 8.150 nan 0.000 0.447 64 Q N -1.398 118.402 119.800 0.001 0.000 2.437 64 Q HA -0.044 4.301 4.340 0.008 0.000 0.210 64 Q C 2.180 178.180 176.000 0.000 0.000 0.972 64 Q CA 0.658 56.462 55.803 0.000 0.000 0.903 64 Q CB -0.056 28.682 28.738 0.000 0.000 0.967 64 Q HN 0.583 nan 8.270 nan 0.000 0.486 65 R N -0.157 120.343 120.500 0.000 0.000 2.161 65 R HA -0.002 4.343 4.340 0.008 0.000 0.213 65 R C 0.693 176.993 176.300 0.000 0.000 1.055 65 R CA 0.827 56.927 56.100 0.000 0.000 0.996 65 R CB 0.446 30.746 30.300 0.000 0.000 0.901 65 R HN 0.175 nan 8.270 nan 0.000 0.456 66 I N -1.996 118.574 120.570 0.000 0.000 4.338 66 I HA 0.242 4.417 4.170 0.008 0.000 0.329 66 I C 0.781 176.899 176.117 0.000 0.000 1.378 66 I CA 0.027 61.328 61.300 0.000 0.000 1.170 66 I CB 1.665 39.665 38.000 0.001 0.000 1.206 66 I HN 0.075 nan 8.210 nan 0.000 0.432 67 G N 0.334 109.134 108.800 0.000 0.000 3.420 67 G HA2 0.499 4.464 3.960 0.008 0.000 0.183 67 G HA3 0.499 4.464 3.960 0.008 0.000 0.183 67 G C -0.968 173.932 174.900 -0.000 0.000 1.315 67 G CA -0.098 45.002 45.100 0.000 0.000 0.958 67 G HN 0.083 nan 8.290 nan 0.000 0.745 68 E N 0.283 120.482 120.200 -0.000 0.000 2.499 68 E HA 0.277 4.632 4.350 0.008 0.000 0.327 68 E C -1.153 175.447 176.600 -0.001 0.000 0.929 68 E CA -0.465 55.935 56.400 -0.001 0.000 0.788 68 E CB 0.797 30.496 29.700 -0.001 0.000 1.452 68 E HN 0.317 nan 8.360 nan 0.000 0.387 69 L N 4.529 125.752 121.223 -0.001 0.000 2.513 69 L HA 0.068 4.413 4.340 0.008 0.000 0.272 69 L C 1.191 178.060 176.870 -0.003 0.000 1.187 69 L CA -0.128 54.711 54.840 -0.001 0.000 0.895 69 L CB 0.941 43.000 42.059 -0.000 0.000 1.147 69 L HN 0.561 nan 8.230 nan 0.000 0.483 70 V N 1.801 121.713 119.914 -0.003 0.000 2.426 70 V HA 0.000 4.125 4.120 0.008 0.000 0.242 70 V C 0.776 176.866 176.094 -0.008 0.000 1.036 70 V CA 1.366 63.662 62.300 -0.006 0.000 1.044 70 V CB 0.680 32.499 31.823 -0.007 0.000 0.688 70 V HN 0.950 nan 8.190 nan 0.000 0.462 71 S N -1.559 114.138 115.700 -0.004 0.000 2.565 71 S HA 0.633 5.107 4.470 0.008 0.000 0.274 71 S C -1.453 173.156 174.600 0.014 0.000 1.144 71 S CA -0.632 57.567 58.200 -0.002 0.000 0.849 71 S CB 1.931 65.124 63.200 -0.012 0.000 1.103 71 S HN -0.042 nan 8.310 nan 0.000 0.455 72 V N 3.279 123.211 119.914 0.029 0.000 2.735 72 V HA 0.767 4.892 4.120 0.008 0.000 0.310 72 V C -0.452 175.723 176.094 0.136 0.000 1.061 72 V CA -0.314 62.019 62.300 0.054 0.000 0.913 72 V CB 1.589 33.433 31.823 0.035 0.000 1.005 72 V HN 1.096 nan 8.190 nan 0.000 0.428 73 H N 1.628 120.685 119.070 -0.022 0.000 3.081 73 H HA 0.583 5.143 4.556 0.007 0.000 0.322 73 H C -2.343 172.972 175.328 -0.021 0.000 1.266 73 H CA -0.409 55.626 56.048 -0.022 0.000 1.279 73 H CB 2.354 32.100 29.762 -0.028 0.000 1.954 73 H HN 0.462 nan 8.280 nan 0.000 0.530 74 V N 5.087 124.730 119.914 -0.452 0.000 2.555 74 V HA 0.359 4.484 4.120 0.008 0.000 0.302 74 V C -0.467 175.243 176.094 -0.641 0.000 1.038 74 V CA -0.632 61.437 62.300 -0.385 0.000 0.887 74 V CB 1.551 33.283 31.823 -0.151 0.000 0.991 74 V HN 0.408 nan 8.190 nan 0.000 0.434 75 I N 6.842 127.167 120.570 -0.407 0.000 2.382 75 I HA 0.422 4.597 4.170 0.008 0.000 0.285 75 I C -1.831 174.213 176.117 -0.123 0.000 1.007 75 I CA -1.917 59.232 61.300 -0.253 0.000 1.142 75 I CB 1.685 39.589 38.000 -0.160 0.000 1.289 75 I HN 0.377 nan 8.210 nan 0.000 0.453 76 P HA -0.001 nan 4.420 nan 0.000 0.218 76 P C 0.081 177.364 177.300 -0.028 0.000 1.149 76 P CA 1.150 64.223 63.100 -0.044 0.000 0.817 76 P CB 0.259 31.944 31.700 -0.025 0.000 0.785 77 R N -1.075 119.416 120.500 -0.015 0.000 2.655 77 R HA 0.268 4.613 4.340 0.008 0.000 0.261 77 R C -2.541 173.769 176.300 0.016 0.000 1.624 77 R CA -1.234 54.864 56.100 -0.002 0.000 1.655 77 R CB 0.696 30.999 30.300 0.006 0.000 1.356 77 R HN 0.133 nan 8.270 nan 0.000 0.684 78 P HA -0.040 nan 4.420 nan 0.000 0.271 78 P C -0.438 176.902 177.300 0.066 0.000 1.216 78 P CA -0.046 63.083 63.100 0.049 0.000 0.776 78 P CB 0.492 32.211 31.700 0.032 0.000 0.881 79 H N 1.293 120.382 119.070 0.032 0.000 2.815 79 H HA 0.042 4.603 4.556 0.008 0.000 0.350 79 H C 1.643 176.992 175.328 0.035 0.000 1.080 79 H CA 0.823 56.890 56.048 0.032 0.000 1.433 79 H CB 0.876 30.661 29.762 0.039 0.000 1.432 79 H HN 0.634 nan 8.280 nan 0.000 0.592 80 G N 3.507 112.048 108.800 -0.432 0.000 2.501 80 G HA2 -0.256 3.709 3.960 0.008 0.000 0.220 80 G HA3 -0.256 3.709 3.960 0.008 0.000 0.220 80 G C 1.294 176.188 174.900 -0.010 0.000 1.114 80 G CA 0.521 45.511 45.100 -0.183 0.000 0.757 80 G HN 0.663 nan 8.290 nan 0.000 0.559 81 D N 0.020 120.544 120.400 0.206 0.000 2.219 81 D HA -0.046 4.599 4.640 0.008 0.000 0.205 81 D C 2.361 178.761 176.300 0.165 0.000 0.970 81 D CA 0.275 54.444 54.000 0.281 0.000 0.851 81 D CB 0.040 41.130 40.800 0.485 0.000 0.943 81 D HN 0.158 nan 8.370 nan 0.000 0.488 82 L N 0.784 122.132 121.223 0.208 0.000 2.191 82 L HA -0.112 4.233 4.340 0.008 0.000 0.212 82 L C 2.052 179.029 176.870 0.178 0.000 1.103 82 L CA 1.336 56.323 54.840 0.244 0.000 0.769 82 L CB -0.463 41.754 42.059 0.263 0.000 0.908 82 L HN -0.075 nan 8.230 nan 0.000 0.438 83 E N -0.736 119.525 120.200 0.101 0.000 2.216 83 E HA -0.119 4.236 4.350 0.008 0.000 0.192 83 E C 2.057 178.670 176.600 0.021 0.000 0.988 83 E CA 0.573 57.011 56.400 0.063 0.000 0.834 83 E CB -0.080 29.642 29.700 0.036 0.000 0.772 83 E HN 0.503 nan 8.360 nan 0.000 0.479 84 E N 0.002 120.201 120.200 -0.001 0.000 2.047 84 E HA -0.121 4.233 4.350 0.008 0.000 0.191 84 E C 1.794 178.334 176.600 -0.100 0.000 0.987 84 E CA 1.313 57.690 56.400 -0.038 0.000 0.799 84 E CB 0.068 29.748 29.700 -0.033 0.000 0.752 84 E HN 0.112 nan 8.360 nan 0.000 0.449 85 V N 0.140 119.934 119.914 -0.201 0.000 2.949 85 V HA 0.042 4.167 4.120 0.008 0.000 0.245 85 V C 0.455 176.213 176.094 -0.560 0.000 1.086 85 V CA 0.645 62.686 62.300 -0.433 0.000 1.097 85 V CB 0.017 31.425 31.823 -0.691 0.000 0.762 85 V HN 0.028 nan 8.190 nan 0.000 0.470 86 F N 0.229 120.189 119.950 0.017 0.000 2.492 86 F HA 0.477 5.005 4.527 0.002 0.000 0.327 86 F C -2.031 173.775 175.800 0.011 0.000 1.079 86 F CA -2.647 55.362 58.000 0.015 0.000 0.967 86 F CB 0.793 39.803 39.000 0.017 0.000 1.169 86 F HN -0.132 nan 8.300 nan 0.000 0.472 87 P HA 0.077 nan 4.420 nan 0.000 0.262 87 P C -0.410 176.945 177.300 0.092 0.000 1.647 87 P CA 0.805 63.972 63.100 0.111 0.000 0.865 87 P CB -0.639 31.113 31.700 0.087 0.000 1.834 88 I N 0.192 120.827 120.570 0.109 0.000 2.621 88 I HA 0.532 4.707 4.170 0.008 0.000 0.276 88 I C 0.427 176.578 176.117 0.056 0.000 1.118 88 I CA -0.302 61.041 61.300 0.072 0.000 1.159 88 I CB 1.428 39.480 38.000 0.087 0.000 1.357 88 I HN -0.006 nan 8.210 nan 0.000 0.513 89 G N 4.152 112.974 108.800 0.037 0.000 2.728 89 G HA2 0.334 4.299 3.960 0.008 0.000 0.294 89 G HA3 0.334 4.299 3.960 0.008 0.000 0.294 89 G C -0.062 174.847 174.900 0.016 0.000 1.398 89 G CA -0.475 44.641 45.100 0.026 0.000 1.183 89 G HN 0.129 nan 8.290 nan 0.000 0.578 90 L N 0.656 121.885 121.223 0.009 0.000 2.642 90 L HA 0.122 4.467 4.340 0.008 0.000 0.236 90 L C 0.642 177.515 176.870 0.004 0.000 1.169 90 L CA 1.275 56.117 54.840 0.005 0.000 0.851 90 L CB -0.933 41.127 42.059 0.001 0.000 0.968 90 L HN 0.406 nan 8.230 nan 0.000 0.453 91 K N -0.551 119.852 120.400 0.006 0.000 2.601 91 K HA 0.305 4.630 4.320 0.008 0.000 0.249 91 K C 0.264 176.868 176.600 0.007 0.000 0.966 91 K CA -0.413 55.877 56.287 0.005 0.000 0.827 91 K CB 1.292 33.794 32.500 0.002 0.000 1.178 91 K HN -0.038 nan 8.250 nan 0.000 0.437 92 G N 3.284 112.088 108.800 0.007 0.000 2.554 92 G HA2 -0.195 3.770 3.960 0.008 0.000 0.302 92 G HA3 -0.195 3.770 3.960 0.008 0.000 0.302 92 G C 0.037 174.941 174.900 0.007 0.000 0.537 92 G CA 0.341 45.446 45.100 0.008 0.000 1.710 92 G HN 0.496 nan 8.290 nan 0.000 0.372 93 D N -0.805 119.601 120.400 0.009 0.000 2.360 93 D HA 0.209 4.854 4.640 0.008 0.000 0.210 93 D C 1.158 177.462 176.300 0.007 0.000 1.047 93 D CA 0.932 54.936 54.000 0.006 0.000 0.854 93 D CB 0.820 41.624 40.800 0.006 0.000 0.936 93 D HN 0.466 nan 8.370 nan 0.000 0.514 94 S N -1.052 114.655 115.700 0.012 0.000 2.636 94 S HA 0.293 4.768 4.470 0.008 0.000 0.266 94 S C -1.426 173.186 174.600 0.021 0.000 1.116 94 S CA 0.272 58.480 58.200 0.013 0.000 0.893 94 S CB 0.215 63.421 63.200 0.010 0.000 1.171 94 S HN 0.335 nan 8.310 nan 0.000 0.482 95 S N 1.218 116.930 115.700 0.020 0.000 3.766 95 S HA -0.048 4.427 4.470 0.008 0.000 0.416 95 S C -0.924 173.688 174.600 0.020 0.000 0.902 95 S CA 0.685 58.901 58.200 0.027 0.000 1.283 95 S CB -2.766 60.462 63.200 0.047 0.000 0.891 95 S HN 1.206 nan 8.310 nan 0.000 0.556 96 N N 1.111 119.818 118.700 0.011 0.000 2.655 96 N HA 0.605 5.350 4.740 0.008 0.000 0.277 96 N C -0.718 174.795 175.510 0.004 0.000 1.177 96 N CA -0.562 52.493 53.050 0.009 0.000 0.882 96 N CB 1.181 39.673 38.487 0.008 0.000 1.481 96 N HN 0.510 nan 8.380 nan 0.000 0.547 97 L N 0.000 121.225 121.223 0.004 0.000 2.949 97 L HA 0.000 4.345 4.340 0.008 0.000 0.249 97 L CA 0.000 54.840 54.840 0.000 0.000 0.813 97 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502