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 1aid_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 0.913 120.725 119.800 0.021 0.000 2.341 2 Q HA 0.658 4.998 4.340 0.000 0.000 0.268 2 Q C -1.147 174.869 176.000 0.026 0.000 1.013 2 Q CA -0.570 55.247 55.803 0.022 0.000 0.798 2 Q CB 1.023 29.779 28.738 0.030 0.000 1.253 2 Q HN 0.384 nan 8.270 nan 0.000 0.457 3 I N 3.382 123.963 120.570 0.019 0.000 2.404 3 I HA 0.357 4.527 4.170 0.000 0.000 0.293 3 I C 0.462 176.594 176.117 0.025 0.000 0.992 3 I CA -0.747 60.568 61.300 0.024 0.000 1.149 3 I CB 1.920 39.925 38.000 0.007 0.000 1.315 3 I HN 0.652 nan 8.210 nan 0.000 0.446 4 T N 3.235 117.822 114.554 0.055 0.000 2.881 4 T HA 0.535 4.885 4.350 0.000 0.000 0.278 4 T C 0.353 175.045 174.700 -0.013 0.000 0.982 4 T CA -0.701 61.425 62.100 0.043 0.000 0.989 4 T CB 1.421 70.409 68.868 0.199 0.000 1.058 4 T HN 0.477 nan 8.240 nan 0.000 0.529 5 L N -0.363 120.759 121.223 -0.169 0.000 2.965 5 L HA 0.332 4.672 4.340 0.000 0.000 0.254 5 L C 1.071 177.846 176.870 -0.158 0.000 1.220 5 L CA -0.549 54.194 54.840 -0.162 0.000 1.023 5 L CB -0.209 41.725 42.059 -0.208 0.000 1.355 5 L HN 0.755 nan 8.230 nan 0.000 0.545 6 W N 0.179 121.472 121.300 -0.012 0.000 2.363 6 W HA -0.069 4.591 4.660 0.000 0.000 0.296 6 W C 1.400 177.912 176.519 -0.012 0.000 1.212 6 W CA 0.395 57.732 57.345 -0.012 0.000 1.260 6 W CB 0.247 29.702 29.460 -0.009 0.000 1.131 6 W HN 0.152 nan 8.180 nan 0.000 0.530 7 Q N -0.295 119.619 119.800 0.191 0.000 2.359 7 Q HA 0.337 4.677 4.340 0.000 0.000 0.275 7 Q C -0.337 175.695 176.000 0.052 0.000 1.082 7 Q CA -1.193 54.672 55.803 0.103 0.000 0.849 7 Q CB 1.102 29.893 28.738 0.089 0.000 1.377 7 Q HN -0.020 nan 8.270 nan 0.000 0.452 8 R N 2.153 122.671 120.500 0.030 0.000 2.537 8 R HA 0.033 4.373 4.340 0.000 0.000 0.281 8 R C -1.779 174.526 176.300 0.009 0.000 0.988 8 R CA -0.645 55.461 56.100 0.010 0.000 1.077 8 R CB -0.039 30.265 30.300 0.006 0.000 0.932 8 R HN 0.222 nan 8.270 nan 0.000 0.409 9 P HA 0.030 nan 4.420 nan 0.000 0.244 9 P C -0.794 176.504 177.300 -0.004 0.000 1.769 9 P CA 0.262 63.361 63.100 -0.002 0.000 1.102 9 P CB 0.122 31.814 31.700 -0.012 0.000 1.937 10 L N 3.298 124.522 121.223 0.002 0.000 2.292 10 L HA 0.464 4.804 4.340 0.000 0.000 0.284 10 L C 0.890 177.759 176.870 -0.001 0.000 1.065 10 L CA -0.811 54.028 54.840 -0.001 0.000 0.806 10 L CB 1.559 43.619 42.059 0.002 0.000 1.175 10 L HN 0.126 nan 8.230 nan 0.000 0.431 11 V N -0.624 119.287 119.914 -0.005 0.000 3.126 11 V HA 0.639 4.759 4.120 0.000 0.000 0.314 11 V C -0.129 175.963 176.094 -0.002 0.000 1.138 11 V CA -0.688 61.609 62.300 -0.004 0.000 1.034 11 V CB 1.934 33.749 31.823 -0.012 0.000 1.075 11 V HN 0.652 nan 8.190 nan 0.000 0.442 12 T N 3.892 118.447 114.554 0.002 0.000 2.743 12 T HA 0.695 5.045 4.350 0.000 0.000 0.293 12 T C 0.020 174.723 174.700 0.005 0.000 0.945 12 T CA 0.006 62.108 62.100 0.003 0.000 1.030 12 T CB 0.505 69.377 68.868 0.006 0.000 0.912 12 T HN 0.924 nan 8.240 nan 0.000 0.483 13 I N 0.130 120.700 120.570 0.001 0.000 2.982 13 I HA 0.819 4.989 4.170 0.000 0.000 0.312 13 I C -0.255 175.862 176.117 0.000 0.000 1.041 13 I CA -1.560 59.741 61.300 0.002 0.000 1.053 13 I CB 1.916 39.914 38.000 -0.003 0.000 1.248 13 I HN 0.378 nan 8.210 nan 0.000 0.471 14 R N 3.182 123.682 120.500 0.001 0.000 2.502 14 R HA 0.733 5.073 4.340 0.000 0.000 0.298 14 R C -1.856 174.438 176.300 -0.010 0.000 1.018 14 R CA -0.569 55.528 56.100 -0.004 0.000 0.899 14 R CB 1.829 32.129 30.300 0.001 0.000 1.181 14 R HN 0.887 nan 8.270 nan 0.000 0.444 15 I N 2.348 122.905 120.570 -0.021 0.000 2.692 15 I HA 0.406 4.576 4.170 0.000 0.000 0.293 15 I C 0.417 176.506 176.117 -0.047 0.000 1.200 15 I CA -0.050 61.230 61.300 -0.034 0.000 1.036 15 I CB 2.127 40.103 38.000 -0.040 0.000 1.258 15 I HN 0.838 nan 8.210 nan 0.000 0.421 16 G N 4.731 113.498 108.800 -0.055 0.000 2.341 16 G HA2 -0.120 3.840 3.960 0.000 0.000 0.292 16 G HA3 -0.120 3.840 3.960 0.000 0.000 0.292 16 G C 1.072 175.947 174.900 -0.042 0.000 1.021 16 G CA 0.757 45.820 45.100 -0.061 0.000 0.905 16 G HN 2.110 nan 8.290 nan 0.000 0.508 17 G N -1.641 107.141 108.800 -0.029 0.000 2.284 17 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 17 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 17 G C 0.539 175.427 174.900 -0.019 0.000 0.997 17 G CA 1.535 46.623 45.100 -0.020 0.000 0.621 17 G HN 1.939 nan 8.290 nan 0.000 0.534 18 Q N 0.465 120.250 119.800 -0.025 0.000 2.245 18 Q HA 0.758 5.098 4.340 0.000 0.000 0.256 18 Q C -0.082 175.907 176.000 -0.018 0.000 0.942 18 Q CA -1.016 54.774 55.803 -0.022 0.000 0.896 18 Q CB 1.938 30.660 28.738 -0.027 0.000 1.272 18 Q HN 0.347 nan 8.270 nan 0.000 0.442 19 L N 1.935 123.150 121.223 -0.013 0.000 2.395 19 L HA 0.436 4.776 4.340 0.000 0.000 0.269 19 L C 0.098 176.961 176.870 -0.012 0.000 1.133 19 L CA -0.296 54.538 54.840 -0.010 0.000 0.812 19 L CB 0.691 42.746 42.059 -0.006 0.000 1.125 19 L HN 0.589 nan 8.230 nan 0.000 0.452 20 K N 2.237 122.630 120.400 -0.011 0.000 2.512 20 K HA 0.448 4.769 4.320 0.000 0.000 0.263 20 K C -1.203 175.392 176.600 -0.008 0.000 0.966 20 K CA -0.819 55.461 56.287 -0.012 0.000 0.851 20 K CB 2.295 34.786 32.500 -0.016 0.000 1.395 20 K HN 0.362 nan 8.250 nan 0.000 0.440 21 E N 0.837 121.032 120.200 -0.008 0.000 2.166 21 E HA 0.639 4.989 4.350 0.000 0.000 0.275 21 E C -1.047 175.548 176.600 -0.007 0.000 0.941 21 E CA -0.601 55.795 56.400 -0.006 0.000 0.784 21 E CB 2.076 31.773 29.700 -0.004 0.000 1.115 21 E HN 0.646 nan 8.360 nan 0.000 0.399 22 A N 2.851 125.666 122.820 -0.007 0.000 2.498 22 A HA 0.543 4.863 4.320 0.000 0.000 0.298 22 A C -1.358 176.220 177.584 -0.009 0.000 1.075 22 A CA -0.733 51.298 52.037 -0.009 0.000 0.714 22 A CB 1.230 20.225 19.000 -0.009 0.000 1.299 22 A HN 0.459 nan 8.150 nan 0.000 0.407 23 L N 1.517 122.734 121.223 -0.010 0.000 2.290 23 L HA 0.483 4.823 4.340 0.000 0.000 0.284 23 L C -0.635 176.226 176.870 -0.014 0.000 1.078 23 L CA -0.113 54.720 54.840 -0.011 0.000 0.815 23 L CB 0.435 42.487 42.059 -0.012 0.000 1.162 23 L HN 0.569 nan 8.230 nan 0.000 0.435 24 L N 5.248 126.461 121.223 -0.016 0.000 2.385 24 L HA 0.256 4.596 4.340 0.000 0.000 0.281 24 L C -0.353 176.506 176.870 -0.019 0.000 1.106 24 L CA 0.033 54.861 54.840 -0.020 0.000 0.856 24 L CB 0.210 42.254 42.059 -0.024 0.000 1.186 24 L HN 0.581 nan 8.230 nan 0.000 0.453 25 D N 1.930 122.320 120.400 -0.017 0.000 2.454 25 D HA 0.107 4.747 4.640 0.000 0.000 0.247 25 D C 1.154 177.445 176.300 -0.015 0.000 1.129 25 D CA -0.389 53.600 54.000 -0.018 0.000 0.877 25 D CB 1.571 42.361 40.800 -0.016 0.000 1.082 25 D HN 0.572 nan 8.370 nan 0.000 0.537 26 T N -0.088 114.455 114.554 -0.017 0.000 3.007 26 T HA 0.011 4.361 4.350 0.000 0.000 0.270 26 T C 1.757 176.451 174.700 -0.011 0.000 1.107 26 T CA 0.842 62.935 62.100 -0.012 0.000 1.118 26 T CB 0.058 68.919 68.868 -0.011 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 1.104 109.894 108.800 -0.016 0.000 2.464 27 G HA2 0.418 4.378 3.960 0.000 0.000 0.217 27 G HA3 0.418 4.378 3.960 0.000 0.000 0.217 27 G C 0.624 175.516 174.900 -0.013 0.000 1.138 27 G CA 0.122 45.212 45.100 -0.016 0.000 0.793 27 G HN 0.835 nan 8.290 nan 0.000 0.539 28 A N 0.596 123.409 122.820 -0.012 0.000 2.301 28 A HA 0.498 4.818 4.320 0.000 0.000 0.298 28 A C 0.664 178.247 177.584 -0.003 0.000 1.185 28 A CA -0.393 51.639 52.037 -0.009 0.000 0.830 28 A CB 0.658 19.653 19.000 -0.009 0.000 1.112 28 A HN 0.081 nan 8.150 nan 0.000 0.508 29 D N 0.848 121.249 120.400 0.001 0.000 2.269 29 D HA -0.001 4.639 4.640 0.000 0.000 0.208 29 D C -0.105 176.202 176.300 0.011 0.000 0.963 29 D CA 1.309 55.313 54.000 0.006 0.000 0.864 29 D CB 0.306 41.111 40.800 0.009 0.000 0.936 29 D HN 0.567 nan 8.370 nan 0.000 0.505 30 D N -0.891 119.516 120.400 0.011 0.000 2.533 30 D HA 0.290 4.930 4.640 0.000 0.000 0.247 30 D C -0.445 175.864 176.300 0.015 0.000 1.056 30 D CA -0.362 53.649 54.000 0.018 0.000 1.054 30 D CB 1.623 42.437 40.800 0.024 0.000 1.400 30 D HN -0.317 nan 8.370 nan 0.000 0.533 31 T N 0.489 115.055 114.554 0.021 0.000 2.758 31 T HA 0.485 4.835 4.350 0.000 0.000 0.285 31 T C -0.362 174.351 174.700 0.022 0.000 0.981 31 T CA -0.492 61.618 62.100 0.017 0.000 0.965 31 T CB 0.854 69.733 68.868 0.017 0.000 0.927 31 T HN 0.016 nan 8.240 nan 0.000 0.448 32 V N 5.731 125.653 119.914 0.014 0.000 2.443 32 V HA 0.542 4.662 4.120 0.000 0.000 0.293 32 V C -0.376 175.721 176.094 0.005 0.000 1.021 32 V CA -0.793 61.516 62.300 0.016 0.000 0.848 32 V CB 1.341 33.171 31.823 0.012 0.000 0.998 32 V HN 0.732 nan 8.190 nan 0.000 0.424 33 L N 3.378 124.603 121.223 0.004 0.000 2.323 33 L HA 0.619 4.959 4.340 0.000 0.000 0.265 33 L C 0.558 177.420 176.870 -0.014 0.000 1.012 33 L CA -0.883 53.952 54.840 -0.009 0.000 0.820 33 L CB 2.147 44.195 42.059 -0.018 0.000 1.334 33 L HN 0.803 nan 8.230 nan 0.000 0.427 34 E N 0.140 120.328 120.200 -0.020 0.000 2.428 34 E HA -0.016 4.334 4.350 0.000 0.000 0.257 34 E C -0.497 176.083 176.600 -0.034 0.000 1.197 34 E CA -0.632 55.754 56.400 -0.023 0.000 0.974 34 E CB 0.522 30.209 29.700 -0.022 0.000 0.976 34 E HN 0.417 nan 8.360 nan 0.000 0.463 35 E N 1.516 121.695 120.200 -0.036 0.000 2.493 35 E HA 0.031 4.381 4.350 0.000 0.000 0.255 35 E C -0.594 175.975 176.600 -0.052 0.000 0.999 35 E CA 0.567 56.938 56.400 -0.048 0.000 0.934 35 E CB 0.086 29.760 29.700 -0.043 0.000 0.940 35 E HN 0.511 nan 8.360 nan 0.000 0.473 36 M N 2.289 121.846 119.600 -0.071 0.000 2.520 36 M HA 0.447 4.927 4.480 0.000 0.000 0.283 36 M C -1.026 175.214 176.300 -0.100 0.000 1.237 36 M CA -1.038 54.214 55.300 -0.079 0.000 0.885 36 M CB 1.743 34.290 32.600 -0.089 0.000 1.727 36 M HN 0.177 nan 8.290 nan 0.000 0.468 37 N N 1.907 120.555 118.700 -0.086 0.000 2.645 37 N HA 0.461 5.201 4.740 0.000 0.000 0.233 37 N C -1.626 173.813 175.510 -0.119 0.000 1.058 37 N CA -0.319 52.682 53.050 -0.082 0.000 0.942 37 N CB 0.435 38.898 38.487 -0.040 0.000 1.210 37 N HN 0.676 nan 8.380 nan 0.000 0.512 38 L N 3.689 124.770 121.223 -0.237 0.000 2.360 38 L HA 0.350 4.690 4.340 0.000 0.000 0.276 38 L C -1.715 175.058 176.870 -0.161 0.000 1.121 38 L CA -1.798 52.843 54.840 -0.331 0.000 0.845 38 L CB 0.597 42.174 42.059 -0.803 0.000 1.143 38 L HN 0.362 nan 8.230 nan 0.000 0.452 39 P HA 0.224 nan 4.420 nan 0.000 0.262 39 P C -0.032 177.334 177.300 0.110 0.000 1.199 39 P CA 0.195 63.320 63.100 0.041 0.000 0.763 39 P CB 0.761 32.474 31.700 0.022 0.000 0.790 40 G N 1.614 110.570 108.800 0.260 0.000 2.352 40 G HA2 0.305 4.265 3.960 0.000 0.000 0.302 40 G HA3 0.305 4.265 3.960 0.000 0.000 0.302 40 G C -1.787 173.372 174.900 0.431 0.000 1.370 40 G CA -0.969 44.333 45.100 0.337 0.000 0.918 40 G HN 0.465 nan 8.290 nan 0.000 0.610 41 K N 0.030 120.589 120.400 0.265 0.000 2.118 41 K HA 0.650 4.970 4.320 0.000 0.000 0.267 41 K C -0.265 176.355 176.600 0.033 0.000 0.991 41 K CA -0.517 55.822 56.287 0.086 0.000 0.916 41 K CB 1.829 34.320 32.500 -0.016 0.000 1.041 41 K HN 1.053 nan 8.250 nan 0.000 0.455 42 W N 0.310 121.451 121.300 -0.266 0.000 3.047 42 W HA 0.625 5.285 4.660 -0.000 0.000 0.341 42 W C -1.435 174.919 176.519 -0.275 0.000 1.225 42 W CA -1.040 55.998 57.345 -0.512 0.000 1.150 42 W CB 0.655 29.469 29.460 -1.077 0.000 1.470 42 W HN 0.313 nan 8.180 nan 0.000 0.578 43 K N 1.042 121.451 120.400 0.014 0.000 2.375 43 K HA 0.535 4.855 4.320 0.000 0.000 0.249 43 K C -2.677 174.054 176.600 0.218 0.000 0.942 43 K CA -2.126 54.151 56.287 -0.017 0.000 0.806 43 K CB 1.635 34.117 32.500 -0.030 0.000 1.227 43 K HN -0.052 nan 8.250 nan 0.000 0.430 44 P HA 0.220 nan 4.420 nan 0.000 0.271 44 P C -1.118 176.246 177.300 0.106 0.000 1.218 44 P CA -0.396 62.826 63.100 0.204 0.000 0.780 44 P CB 0.667 32.469 31.700 0.170 0.000 0.901 45 K N 2.032 122.489 120.400 0.095 0.000 2.532 45 K HA 0.623 4.943 4.320 0.000 0.000 0.265 45 K C -1.463 175.191 176.600 0.090 0.000 0.948 45 K CA -0.462 55.872 56.287 0.078 0.000 0.842 45 K CB 1.212 33.758 32.500 0.076 0.000 1.392 45 K HN 0.237 nan 8.250 nan 0.000 0.436 46 M N 4.575 124.242 119.600 0.112 0.000 2.364 46 M HA 0.497 4.977 4.480 0.000 0.000 0.334 46 M C -0.548 175.904 176.300 0.253 0.000 1.107 46 M CA -0.735 54.678 55.300 0.189 0.000 0.988 46 M CB 1.028 33.737 32.600 0.181 0.000 1.673 46 M HN 0.636 nan 8.290 nan 0.000 0.441 47 I N -0.002 120.706 120.570 0.230 0.000 2.439 47 I HA 0.707 4.877 4.170 0.000 0.000 0.285 47 I C 0.363 176.431 176.117 -0.082 0.000 1.021 47 I CA -0.905 60.457 61.300 0.103 0.000 1.091 47 I CB 1.613 39.636 38.000 0.039 0.000 1.242 47 I HN 0.671 nan 8.210 nan 0.000 0.439 48 G N 3.412 111.959 108.800 -0.421 0.000 2.467 48 G HA2 0.624 4.584 3.960 0.000 0.000 0.257 48 G HA3 0.624 4.584 3.960 0.000 0.000 0.257 48 G C -0.045 174.543 174.900 -0.521 0.000 1.227 48 G CA 0.071 44.488 45.100 -1.138 0.000 0.835 48 G HN 1.025 nan 8.290 nan 0.000 0.556 49 G N -0.473 108.053 108.800 -0.458 0.000 2.976 49 G HA2 0.451 4.411 3.960 0.000 0.000 0.276 49 G HA3 0.451 4.411 3.960 0.000 0.000 0.276 49 G C -0.597 174.193 174.900 -0.183 0.000 1.207 49 G CA -1.005 43.955 45.100 -0.233 0.000 0.803 49 G HN 0.659 nan 8.290 nan 0.000 0.572 50 I N 2.272 122.777 120.570 -0.109 0.000 2.483 50 I HA 0.288 4.458 4.170 0.000 0.000 0.291 50 I C 1.408 177.489 176.117 -0.059 0.000 1.112 50 I CA 1.317 62.573 61.300 -0.073 0.000 1.350 50 I CB 0.119 38.090 38.000 -0.048 0.000 1.419 50 I HN 0.971 nan 8.210 nan 0.000 0.523 51 G N 4.349 113.118 108.800 -0.051 0.000 2.295 51 G HA2 -0.033 3.927 3.960 0.000 0.000 0.287 51 G HA3 -0.033 3.927 3.960 0.000 0.000 0.287 51 G C 0.278 175.183 174.900 0.009 0.000 1.055 51 G CA 0.077 45.169 45.100 -0.012 0.000 0.922 51 G HN 1.249 nan 8.290 nan 0.000 0.503 52 G N -2.009 106.777 108.800 -0.023 0.000 2.324 52 G HA2 0.611 4.571 3.960 0.000 0.000 0.293 52 G HA3 0.611 4.571 3.960 0.000 0.000 0.293 52 G C -1.245 173.624 174.900 -0.050 0.000 1.297 52 G CA -0.594 44.553 45.100 0.080 0.000 0.853 52 G HN 0.789 nan 8.290 nan 0.000 0.535 53 F N -0.634 119.318 119.950 0.004 0.000 2.588 53 F HA 0.814 5.341 4.527 0.000 0.000 0.314 53 F C 0.271 176.074 175.800 0.006 0.000 1.069 53 F CA -0.847 57.156 58.000 0.006 0.000 0.931 53 F CB 2.431 41.435 39.000 0.007 0.000 1.260 53 F HN 0.371 nan 8.300 nan 0.000 0.465 54 I N 1.724 122.400 120.570 0.177 0.000 2.608 54 I HA 0.324 4.494 4.170 0.000 0.000 0.295 54 I C -0.700 175.486 176.117 0.114 0.000 1.049 54 I CA -0.973 60.393 61.300 0.109 0.000 1.063 54 I CB 2.323 40.353 38.000 0.050 0.000 1.248 54 I HN 0.458 nan 8.210 nan 0.000 0.424 55 K N 5.671 126.121 120.400 0.084 0.000 2.172 55 K HA 0.662 4.982 4.320 0.000 0.000 0.276 55 K C -0.967 175.660 176.600 0.045 0.000 1.013 55 K CA -0.427 55.903 56.287 0.072 0.000 0.913 55 K CB 1.344 33.880 32.500 0.061 0.000 1.055 55 K HN 0.474 nan 8.250 nan 0.000 0.461 56 V N 0.563 120.504 119.914 0.046 0.000 3.156 56 V HA 0.620 4.740 4.120 0.000 0.000 0.310 56 V C -1.019 175.084 176.094 0.015 0.000 1.234 56 V CA -1.308 61.004 62.300 0.021 0.000 1.065 56 V CB 1.769 33.614 31.823 0.036 0.000 1.088 56 V HN 0.753 nan 8.190 nan 0.000 0.451 57 R N 1.147 121.633 120.500 -0.025 0.000 2.288 57 R HA 0.452 4.792 4.340 0.000 0.000 0.326 57 R C -0.744 175.564 176.300 0.014 0.000 0.959 57 R CA -0.406 55.649 56.100 -0.075 0.000 0.834 57 R CB 1.837 31.884 30.300 -0.423 0.000 1.157 57 R HN 0.876 nan 8.270 nan 0.000 0.470 58 Q N 3.347 123.168 119.800 0.036 0.000 2.307 58 Q HA 0.140 4.480 4.340 0.000 0.000 0.259 58 Q C -1.311 174.676 176.000 -0.023 0.000 0.998 58 Q CA 0.025 55.864 55.803 0.060 0.000 0.923 58 Q CB 0.515 29.290 28.738 0.062 0.000 1.196 58 Q HN 0.461 nan 8.270 nan 0.000 0.416 59 Y N 2.379 122.746 120.300 0.112 0.000 2.409 59 Y HA 0.216 4.766 4.550 0.000 0.000 0.339 59 Y C 0.350 176.295 175.900 0.074 0.000 1.033 59 Y CA -0.690 57.477 58.100 0.113 0.000 1.094 59 Y CB 1.909 40.422 38.460 0.087 0.000 1.210 59 Y HN 0.692 nan 8.280 nan 0.000 0.456 60 D N -0.083 120.446 120.400 0.215 0.000 2.431 60 D HA -0.002 4.638 4.640 0.000 0.000 0.227 60 D C 0.211 176.571 176.300 0.101 0.000 1.030 60 D CA 0.887 54.965 54.000 0.130 0.000 0.897 60 D CB 0.624 41.474 40.800 0.085 0.000 1.058 60 D HN 0.482 nan 8.370 nan 0.000 0.500 61 Q N 1.207 121.065 119.800 0.097 0.000 2.628 61 Q HA 0.226 4.566 4.340 0.000 0.000 0.397 61 Q C -0.548 175.487 176.000 0.058 0.000 0.916 61 Q CA -0.279 55.563 55.803 0.066 0.000 1.071 61 Q CB 1.298 30.068 28.738 0.053 0.000 1.367 61 Q HN 0.149 nan 8.270 nan 0.000 0.404 62 I N 2.143 122.748 120.570 0.059 0.000 2.395 62 I HA 0.303 4.473 4.170 0.000 0.000 0.289 62 I C -2.182 173.948 176.117 0.021 0.000 1.023 62 I CA -2.597 58.722 61.300 0.032 0.000 1.350 62 I CB 0.726 38.737 38.000 0.018 0.000 1.409 62 I HN -0.065 nan 8.210 nan 0.000 0.507 63 P HA 0.270 nan 4.420 nan 0.000 0.281 63 P C -0.847 176.456 177.300 0.005 0.000 1.252 63 P CA -0.110 62.997 63.100 0.011 0.000 0.778 63 P CB 0.928 32.633 31.700 0.009 0.000 0.895 64 V N 3.621 123.542 119.914 0.011 0.000 2.623 64 V HA 0.254 4.374 4.120 0.000 0.000 0.304 64 V C -0.084 176.022 176.094 0.020 0.000 1.054 64 V CA -0.661 61.644 62.300 0.008 0.000 0.882 64 V CB 2.048 33.875 31.823 0.007 0.000 1.002 64 V HN 0.445 nan 8.190 nan 0.000 0.424 65 E N 4.456 124.668 120.200 0.020 0.000 2.216 65 E HA 0.654 5.004 4.350 0.000 0.000 0.279 65 E C -1.182 175.441 176.600 0.038 0.000 0.997 65 E CA -0.485 55.937 56.400 0.037 0.000 0.817 65 E CB 2.265 31.982 29.700 0.029 0.000 1.096 65 E HN 0.525 nan 8.360 nan 0.000 0.393 66 I N 2.281 122.887 120.570 0.059 0.000 2.468 66 I HA 0.132 4.302 4.170 0.000 0.000 0.284 66 I C -0.472 175.677 176.117 0.054 0.000 1.038 66 I CA -0.705 60.612 61.300 0.029 0.000 1.083 66 I CB 1.339 39.337 38.000 -0.004 0.000 1.223 66 I HN 0.703 nan 8.210 nan 0.000 0.443 67 C N 5.138 124.468 119.300 0.049 0.000 3.899 67 C HA -0.139 4.321 4.460 0.000 0.000 0.297 67 C C 1.743 176.854 174.990 0.201 0.000 1.371 67 C CA 0.604 59.672 59.018 0.083 0.000 2.088 67 C CB -2.642 25.118 27.740 0.033 0.000 1.346 67 C HN 1.350 nan 8.230 nan 0.000 0.658 68 G N -1.021 107.861 108.800 0.137 0.000 2.284 68 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 68 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 68 G C -0.221 174.737 174.900 0.097 0.000 0.997 68 G CA 0.801 45.961 45.100 0.100 0.000 0.621 68 G HN 0.915 nan 8.290 nan 0.000 0.534 69 H N 0.921 119.993 119.070 0.003 0.000 2.742 69 H HA 0.560 5.116 4.556 0.000 0.000 0.302 69 H C 0.554 175.884 175.328 0.003 0.000 1.069 69 H CA 0.002 56.052 56.048 0.003 0.000 1.446 69 H CB 1.112 30.876 29.762 0.004 0.000 1.462 69 H HN 0.270 nan 8.280 nan 0.000 0.499 70 K N 2.224 122.673 120.400 0.083 0.000 2.174 70 K HA 0.679 4.999 4.320 0.000 0.000 0.275 70 K C -0.735 175.900 176.600 0.059 0.000 1.015 70 K CA -0.593 55.727 56.287 0.055 0.000 0.933 70 K CB 0.756 33.272 32.500 0.026 0.000 1.025 70 K HN 0.744 nan 8.250 nan 0.000 0.463 71 A N 4.200 127.048 122.820 0.046 0.000 2.515 71 A HA 0.697 5.017 4.320 0.000 0.000 0.296 71 A C -1.190 176.412 177.584 0.030 0.000 1.094 71 A CA -0.857 51.203 52.037 0.039 0.000 0.718 71 A CB 0.982 20.004 19.000 0.037 0.000 1.307 71 A HN 0.691 nan 8.150 nan 0.000 0.408 72 I N 0.577 121.163 120.570 0.028 0.000 2.498 72 I HA 0.698 4.868 4.170 0.000 0.000 0.290 72 I C 0.517 176.652 176.117 0.030 0.000 1.032 72 I CA -0.001 61.316 61.300 0.028 0.000 1.073 72 I CB 2.446 40.462 38.000 0.027 0.000 1.251 72 I HN 0.993 nan 8.210 nan 0.000 0.426 73 G N 2.849 111.670 108.800 0.035 0.000 2.428 73 G HA2 0.346 4.306 3.960 0.000 0.000 0.304 73 G HA3 0.346 4.306 3.960 0.000 0.000 0.304 73 G C -1.346 173.585 174.900 0.053 0.000 1.303 73 G CA -0.557 44.567 45.100 0.040 0.000 0.825 73 G HN 0.342 nan 8.290 nan 0.000 0.484 74 T N 0.201 114.790 114.554 0.058 0.000 2.884 74 T HA 0.518 4.868 4.350 0.000 0.000 0.298 74 T C -0.111 174.636 174.700 0.078 0.000 0.998 74 T CA 0.001 62.149 62.100 0.080 0.000 1.124 74 T CB 1.357 70.268 68.868 0.071 0.000 0.931 74 T HN 0.555 nan 8.240 nan 0.000 0.531 75 V N 4.361 124.340 119.914 0.108 0.000 2.656 75 V HA 0.447 4.567 4.120 0.000 0.000 0.307 75 V C -0.267 175.911 176.094 0.141 0.000 1.051 75 V CA -0.942 61.412 62.300 0.091 0.000 0.893 75 V CB 1.866 33.722 31.823 0.056 0.000 0.999 75 V HN 0.712 nan 8.190 nan 0.000 0.426 76 L N 4.539 125.822 121.223 0.101 0.000 2.289 76 L HA 0.683 5.023 4.340 0.000 0.000 0.285 76 L C -0.675 176.250 176.870 0.091 0.000 1.049 76 L CA -0.686 54.218 54.840 0.106 0.000 0.804 76 L CB 1.781 43.881 42.059 0.069 0.000 1.195 76 L HN 0.340 nan 8.230 nan 0.000 0.428 77 V N 2.171 122.148 119.914 0.106 0.000 2.604 77 V HA 0.948 5.068 4.120 0.000 0.000 0.305 77 V C 0.349 176.447 176.094 0.006 0.000 1.043 77 V CA -0.123 62.207 62.300 0.050 0.000 0.888 77 V CB 1.516 33.377 31.823 0.063 0.000 0.995 77 V HN 1.036 nan 8.190 nan 0.000 0.429 78 G N 4.906 113.699 108.800 -0.012 0.000 2.392 78 G HA2 0.319 4.279 3.960 0.000 0.000 0.260 78 G HA3 0.319 4.279 3.960 0.000 0.000 0.260 78 G C -3.033 171.857 174.900 -0.017 0.000 1.226 78 G CA -0.240 44.846 45.100 -0.023 0.000 0.913 78 G HN 0.429 nan 8.290 nan 0.000 0.483 79 P HA 0.236 nan 4.420 nan 0.000 0.212 79 P C 0.041 177.337 177.300 -0.006 0.000 1.816 79 P CA 0.255 63.350 63.100 -0.009 0.000 0.944 79 P CB 0.095 31.791 31.700 -0.005 0.000 1.896 80 T N 2.461 117.010 114.554 -0.007 0.000 2.897 80 T HA 0.232 4.582 4.350 0.000 0.000 0.294 80 T C -0.799 173.895 174.700 -0.009 0.000 1.004 80 T CA -1.593 60.503 62.100 -0.007 0.000 1.106 80 T CB 0.590 69.454 68.868 -0.006 0.000 0.949 80 T HN 0.132 nan 8.240 nan 0.000 0.520 81 P HA 0.104 nan 4.420 nan 0.000 0.222 81 P C 0.171 177.465 177.300 -0.010 0.000 1.153 81 P CA 0.469 63.563 63.100 -0.010 0.000 0.798 81 P CB 0.307 32.001 31.700 -0.010 0.000 0.796 82 V N 0.703 120.611 119.914 -0.011 0.000 2.760 82 V HA 0.374 4.494 4.120 0.000 0.000 0.309 82 V C -1.318 174.770 176.094 -0.010 0.000 1.077 82 V CA -1.045 61.248 62.300 -0.010 0.000 0.910 82 V CB 2.023 33.839 31.823 -0.011 0.000 1.008 82 V HN -0.129 nan 8.190 nan 0.000 0.424 83 N N 6.505 125.199 118.700 -0.010 0.000 2.430 83 N HA 0.404 5.144 4.740 0.000 0.000 0.265 83 N C -0.742 174.762 175.510 -0.009 0.000 1.100 83 N CA -0.180 52.864 53.050 -0.010 0.000 0.961 83 N CB 1.093 39.574 38.487 -0.011 0.000 1.075 83 N HN 0.477 nan 8.380 nan 0.000 0.478 84 I N 3.129 123.695 120.570 -0.007 0.000 2.378 84 I HA 0.372 4.542 4.170 0.000 0.000 0.291 84 I C 0.422 176.536 176.117 -0.005 0.000 0.992 84 I CA -0.683 60.613 61.300 -0.007 0.000 1.154 84 I CB 1.364 39.360 38.000 -0.007 0.000 1.315 84 I HN 0.388 nan 8.210 nan 0.000 0.448 85 I N 5.758 126.324 120.570 -0.007 0.000 2.382 85 I HA 0.635 4.805 4.170 0.000 0.000 0.285 85 I C 0.242 176.356 176.117 -0.006 0.000 1.007 85 I CA -0.091 61.206 61.300 -0.005 0.000 1.142 85 I CB 1.144 39.139 38.000 -0.008 0.000 1.289 85 I HN 0.605 nan 8.210 nan 0.000 0.453 86 G N 6.030 114.829 108.800 -0.001 0.000 2.583 86 G HA2 0.332 4.292 3.960 0.000 0.000 0.280 86 G HA3 0.332 4.292 3.960 0.000 0.000 0.280 86 G C 0.544 175.444 174.900 0.001 0.000 1.376 86 G CA -0.634 44.465 45.100 -0.001 0.000 1.043 86 G HN 0.694 nan 8.290 nan 0.000 0.538 87 R N 0.294 120.795 120.500 0.002 0.000 2.127 87 R HA -0.146 4.194 4.340 0.000 0.000 0.238 87 R C 2.396 178.700 176.300 0.007 0.000 1.134 87 R CA 1.564 57.666 56.100 0.004 0.000 0.975 87 R CB -0.279 30.024 30.300 0.005 0.000 0.865 87 R HN 0.696 nan 8.270 nan 0.000 0.447 88 N N 1.227 119.934 118.700 0.011 0.000 2.205 88 N HA -0.188 4.552 4.740 0.000 0.000 0.186 88 N C 1.572 177.091 175.510 0.015 0.000 1.015 88 N CA 1.460 54.519 53.050 0.016 0.000 0.862 88 N CB -0.297 38.203 38.487 0.021 0.000 0.986 88 N HN 0.297 nan 8.380 nan 0.000 0.429 89 L N -0.187 121.043 121.223 0.012 0.000 2.463 89 L HA 0.222 4.562 4.340 0.000 0.000 0.219 89 L C 2.361 179.233 176.870 0.005 0.000 1.088 89 L CA 0.004 54.851 54.840 0.012 0.000 0.849 89 L CB -0.094 41.971 42.059 0.011 0.000 1.012 89 L HN 0.012 nan 8.230 nan 0.000 0.468 90 L N 0.105 121.327 121.223 -0.001 0.000 2.083 90 L HA -0.172 4.168 4.340 0.000 0.000 0.209 90 L C 2.819 179.687 176.870 -0.003 0.000 1.083 90 L CA 1.887 56.721 54.840 -0.010 0.000 0.752 90 L CB -0.973 41.079 42.059 -0.011 0.000 0.899 90 L HN 0.430 nan 8.230 nan 0.000 0.433 91 T N -3.639 110.917 114.554 0.004 0.000 2.788 91 T HA -0.197 4.153 4.350 0.000 0.000 0.268 91 T C 1.872 176.581 174.700 0.015 0.000 1.044 91 T CA 0.756 62.861 62.100 0.009 0.000 1.139 91 T CB -0.219 68.655 68.868 0.010 0.000 0.867 91 T HN 0.209 nan 8.240 nan 0.000 0.454 92 Q N 1.536 121.347 119.800 0.018 0.000 2.084 92 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 92 Q C 2.491 178.514 176.000 0.038 0.000 0.978 92 Q CA 1.416 57.235 55.803 0.026 0.000 0.844 92 Q CB -0.517 28.237 28.738 0.027 0.000 0.898 92 Q HN 0.902 nan 8.270 nan 0.000 0.426 93 I N -3.699 116.889 120.570 0.031 0.000 3.684 93 I HA 0.326 4.496 4.170 0.000 0.000 0.304 93 I C 0.757 176.898 176.117 0.041 0.000 1.278 93 I CA 0.599 61.929 61.300 0.051 0.000 1.272 93 I CB -0.328 37.661 38.000 -0.020 0.000 1.029 93 I HN 0.145 nan 8.210 nan 0.000 0.458 94 G N 1.675 110.489 108.800 0.025 0.000 2.225 94 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 94 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 94 G C 0.123 175.023 174.900 -0.000 0.000 1.060 94 G CA 0.081 45.194 45.100 0.021 0.000 0.833 94 G HN 0.617 nan 8.290 nan 0.000 0.498 95 C N 1.766 121.056 119.300 -0.016 0.000 2.527 95 C HA 0.858 5.318 4.460 0.000 0.000 0.396 95 C C 1.205 176.190 174.990 -0.008 0.000 1.289 95 C CA 0.732 59.735 59.018 -0.025 0.000 2.047 95 C CB -0.161 27.557 27.740 -0.037 0.000 2.568 95 C HN 1.072 nan 8.230 nan 0.000 0.573 96 T N 4.276 118.828 114.554 -0.004 0.000 2.907 96 T HA 0.649 4.999 4.350 0.000 0.000 0.290 96 T C -0.852 173.858 174.700 0.016 0.000 1.066 96 T CA -0.821 61.283 62.100 0.006 0.000 1.012 96 T CB 1.077 69.948 68.868 0.004 0.000 1.184 96 T HN 0.612 nan 8.240 nan 0.000 0.522 97 L N 1.744 122.988 121.223 0.034 0.000 2.307 97 L HA 0.587 4.927 4.340 0.000 0.000 0.284 97 L C -0.194 176.733 176.870 0.094 0.000 1.023 97 L CA -0.781 54.102 54.840 0.073 0.000 0.810 97 L CB 1.205 43.326 42.059 0.104 0.000 1.231 97 L HN 0.673 nan 8.230 nan 0.000 0.423 98 N N 3.667 122.442 118.700 0.125 0.000 2.264 98 N HA 0.675 5.415 4.740 0.000 0.000 0.288 98 N C -1.299 174.341 175.510 0.215 0.000 1.094 98 N CA -0.296 52.805 53.050 0.085 0.000 0.817 98 N CB 3.080 41.580 38.487 0.022 0.000 1.604 98 N HN 0.421 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574