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 1ajv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.807 120.623 119.800 0.027 0.000 2.341 2 Q HA 0.629 4.978 4.340 0.016 0.000 0.268 2 Q C -1.068 174.953 176.000 0.035 0.000 1.013 2 Q CA -0.599 55.221 55.803 0.029 0.000 0.798 2 Q CB 0.877 29.637 28.738 0.037 0.000 1.253 2 Q HN 0.360 nan 8.270 nan 0.000 0.457 3 I N 4.000 124.587 120.570 0.027 0.000 2.339 3 I HA 0.267 4.447 4.170 0.016 0.000 0.290 3 I C 0.633 176.769 176.117 0.032 0.000 0.994 3 I CA -0.656 60.663 61.300 0.031 0.000 1.191 3 I CB 1.671 39.679 38.000 0.013 0.000 1.343 3 I HN 0.660 nan 8.210 nan 0.000 0.458 4 T N 3.630 118.223 114.554 0.065 0.000 2.816 4 T HA 0.479 4.838 4.350 0.016 0.000 0.282 4 T C 0.437 175.126 174.700 -0.019 0.000 0.993 4 T CA -0.627 61.508 62.100 0.059 0.000 0.994 4 T CB 1.298 70.316 68.868 0.250 0.000 1.025 4 T HN 0.483 nan 8.240 nan 0.000 0.529 5 L N -0.242 120.860 121.223 -0.203 0.000 2.965 5 L HA 0.337 4.687 4.340 0.016 0.000 0.254 5 L C 0.986 177.696 176.870 -0.267 0.000 1.220 5 L CA -0.559 54.144 54.840 -0.228 0.000 1.023 5 L CB -0.252 41.647 42.059 -0.267 0.000 1.355 5 L HN 0.752 nan 8.230 nan 0.000 0.545 6 W N 1.138 122.433 121.300 -0.009 0.000 2.425 6 W HA -0.051 4.619 4.660 0.016 0.000 0.277 6 W C 1.389 177.902 176.519 -0.009 0.000 1.231 6 W CA 0.190 57.529 57.345 -0.010 0.000 1.248 6 W CB 0.166 29.621 29.460 -0.007 0.000 1.117 6 W HN 0.277 nan 8.180 nan 0.000 0.568 7 Q N -0.468 119.428 119.800 0.158 0.000 2.484 7 Q HA 0.477 4.827 4.340 0.016 0.000 0.285 7 Q C -0.334 175.689 176.000 0.038 0.000 1.097 7 Q CA -1.136 54.723 55.803 0.092 0.000 0.802 7 Q CB 1.105 29.899 28.738 0.093 0.000 1.444 7 Q HN -0.076 nan 8.270 nan 0.000 0.429 8 R N 1.447 121.960 120.500 0.021 0.000 2.585 8 R HA 0.086 4.435 4.340 0.016 0.000 0.275 8 R C -1.840 174.463 176.300 0.005 0.000 1.018 8 R CA -0.900 55.201 56.100 0.003 0.000 1.072 8 R CB 0.036 30.336 30.300 0.001 0.000 0.953 8 R HN 0.478 nan 8.270 nan 0.000 0.419 9 P HA 0.056 nan 4.420 nan 0.000 0.230 9 P C -0.688 176.610 177.300 -0.003 0.000 1.791 9 P CA 0.189 63.287 63.100 -0.004 0.000 1.020 9 P CB 0.052 31.742 31.700 -0.016 0.000 1.977 10 L N 2.550 123.775 121.223 0.003 0.000 2.305 10 L HA 0.393 4.743 4.340 0.016 0.000 0.281 10 L C 0.882 177.754 176.870 0.005 0.000 1.085 10 L CA -0.643 54.199 54.840 0.002 0.000 0.813 10 L CB 1.425 43.486 42.059 0.004 0.000 1.157 10 L HN 0.103 nan 8.230 nan 0.000 0.436 11 V N -0.621 119.294 119.914 0.003 0.000 3.102 11 V HA 0.626 4.756 4.120 0.016 0.000 0.312 11 V C -0.117 175.981 176.094 0.007 0.000 1.135 11 V CA -0.669 61.635 62.300 0.007 0.000 1.022 11 V CB 1.904 33.729 31.823 0.005 0.000 1.056 11 V HN 0.608 nan 8.190 nan 0.000 0.436 12 T N 3.763 118.324 114.554 0.012 0.000 2.845 12 T HA 0.717 5.077 4.350 0.016 0.000 0.288 12 T C -0.083 174.625 174.700 0.013 0.000 0.980 12 T CA 0.058 62.165 62.100 0.011 0.000 1.071 12 T CB 0.629 69.505 68.868 0.012 0.000 0.941 12 T HN 0.939 nan 8.240 nan 0.000 0.487 13 I N -0.319 120.256 120.570 0.008 0.000 2.892 13 I HA 0.757 4.936 4.170 0.016 0.000 0.306 13 I C -0.713 175.407 176.117 0.005 0.000 1.078 13 I CA -1.225 60.081 61.300 0.010 0.000 1.032 13 I CB 2.233 40.236 38.000 0.005 0.000 1.229 13 I HN 0.335 nan 8.210 nan 0.000 0.435 14 K N 5.015 125.419 120.400 0.006 0.000 2.413 14 K HA 0.695 5.025 4.320 0.016 0.000 0.257 14 K C -1.849 174.748 176.600 -0.004 0.000 0.946 14 K CA -0.663 55.625 56.287 0.000 0.000 0.823 14 K CB 2.051 34.553 32.500 0.004 0.000 1.109 14 K HN 0.821 nan 8.250 nan 0.000 0.427 15 I N 2.285 122.847 120.570 -0.013 0.000 2.656 15 I HA 0.349 4.528 4.170 0.016 0.000 0.292 15 I C 0.307 176.405 176.117 -0.031 0.000 1.144 15 I CA 0.045 61.332 61.300 -0.022 0.000 1.038 15 I CB 1.877 39.859 38.000 -0.029 0.000 1.244 15 I HN 0.856 nan 8.210 nan 0.000 0.420 16 G N 4.663 113.442 108.800 -0.035 0.000 2.305 16 G HA2 -0.134 3.835 3.960 0.016 0.000 0.287 16 G HA3 -0.134 3.835 3.960 0.016 0.000 0.287 16 G C 1.043 175.927 174.900 -0.026 0.000 1.036 16 G CA 0.554 45.632 45.100 -0.038 0.000 0.887 16 G HN 2.107 nan 8.290 nan 0.000 0.505 17 G N -2.097 106.692 108.800 -0.018 0.000 2.168 17 G HA2 -0.278 3.692 3.960 0.016 0.000 0.263 17 G HA3 -0.278 3.692 3.960 0.016 0.000 0.263 17 G C 0.303 175.196 174.900 -0.013 0.000 0.977 17 G CA 1.365 46.457 45.100 -0.013 0.000 0.659 17 G HN 1.128 nan 8.290 nan 0.000 0.533 18 Q N -0.946 118.845 119.800 -0.015 0.000 2.297 18 Q HA 0.752 5.102 4.340 0.016 0.000 0.268 18 Q C -0.060 175.933 176.000 -0.011 0.000 1.045 18 Q CA -0.887 54.908 55.803 -0.014 0.000 0.861 18 Q CB 1.855 30.582 28.738 -0.018 0.000 1.344 18 Q HN 0.290 nan 8.270 nan 0.000 0.452 19 L N 1.489 122.707 121.223 -0.008 0.000 2.309 19 L HA 0.549 4.899 4.340 0.016 0.000 0.282 19 L C -0.369 176.496 176.870 -0.007 0.000 1.036 19 L CA -0.381 54.456 54.840 -0.005 0.000 0.806 19 L CB 1.109 43.167 42.059 -0.002 0.000 1.220 19 L HN 0.427 nan 8.230 nan 0.000 0.429 20 K N 1.980 122.377 120.400 -0.006 0.000 2.509 20 K HA 0.485 4.815 4.320 0.016 0.000 0.266 20 K C -1.262 175.336 176.600 -0.004 0.000 0.987 20 K CA -0.945 55.337 56.287 -0.008 0.000 0.868 20 K CB 2.611 35.103 32.500 -0.012 0.000 1.421 20 K HN 0.427 nan 8.250 nan 0.000 0.444 21 E N 0.733 120.930 120.200 -0.005 0.000 2.191 21 E HA 0.570 4.929 4.350 0.016 0.000 0.278 21 E C -1.192 175.405 176.600 -0.005 0.000 0.972 21 E CA -0.637 55.762 56.400 -0.003 0.000 0.804 21 E CB 1.981 31.680 29.700 -0.002 0.000 1.110 21 E HN 0.595 nan 8.360 nan 0.000 0.394 22 A N 2.665 125.483 122.820 -0.004 0.000 2.515 22 A HA 0.560 4.890 4.320 0.016 0.000 0.296 22 A C -1.574 176.006 177.584 -0.006 0.000 1.094 22 A CA -0.710 51.324 52.037 -0.006 0.000 0.718 22 A CB 1.295 20.291 19.000 -0.006 0.000 1.307 22 A HN 0.450 nan 8.150 nan 0.000 0.408 23 L N 1.129 122.346 121.223 -0.009 0.000 2.289 23 L HA 0.549 4.898 4.340 0.016 0.000 0.285 23 L C -0.727 176.135 176.870 -0.014 0.000 1.049 23 L CA -0.321 54.513 54.840 -0.011 0.000 0.804 23 L CB 0.871 42.922 42.059 -0.014 0.000 1.195 23 L HN 0.590 nan 8.230 nan 0.000 0.428 24 L N 5.039 126.252 121.223 -0.016 0.000 2.385 24 L HA 0.277 4.627 4.340 0.016 0.000 0.281 24 L C -0.441 176.417 176.870 -0.021 0.000 1.106 24 L CA 0.021 54.850 54.840 -0.020 0.000 0.856 24 L CB 0.318 42.364 42.059 -0.023 0.000 1.186 24 L HN 0.586 nan 8.230 nan 0.000 0.453 25 D N 2.130 122.518 120.400 -0.019 0.000 2.440 25 D HA 0.113 4.762 4.640 0.016 0.000 0.252 25 D C 1.082 177.372 176.300 -0.017 0.000 1.180 25 D CA -0.323 53.665 54.000 -0.020 0.000 0.894 25 D CB 1.659 42.448 40.800 -0.019 0.000 1.111 25 D HN 0.577 nan 8.370 nan 0.000 0.544 26 T N -0.210 114.334 114.554 -0.018 0.000 3.085 26 T HA 0.053 4.412 4.350 0.016 0.000 0.263 26 T C 1.697 176.390 174.700 -0.011 0.000 1.127 26 T CA 0.641 62.734 62.100 -0.012 0.000 1.103 26 T CB 0.166 69.030 68.868 -0.008 0.000 0.921 26 T HN 0.299 nan 8.240 nan 0.000 0.510 27 G N 0.853 109.642 108.800 -0.018 0.000 2.712 27 G HA2 0.454 4.424 3.960 0.016 0.000 0.212 27 G HA3 0.454 4.424 3.960 0.016 0.000 0.212 27 G C 0.543 175.433 174.900 -0.017 0.000 1.142 27 G CA 0.067 45.156 45.100 -0.019 0.000 0.789 27 G HN 0.805 nan 8.290 nan 0.000 0.535 28 A N 0.583 123.395 122.820 -0.014 0.000 2.274 28 A HA 0.512 4.841 4.320 0.016 0.000 0.309 28 A C 0.737 178.320 177.584 -0.001 0.000 1.226 28 A CA -0.447 51.584 52.037 -0.010 0.000 0.853 28 A CB 0.739 19.733 19.000 -0.011 0.000 1.146 28 A HN 0.063 nan 8.150 nan 0.000 0.518 29 D N 1.007 121.410 120.400 0.005 0.000 2.144 29 D HA -0.049 4.601 4.640 0.016 0.000 0.200 29 D C 0.067 176.376 176.300 0.015 0.000 0.978 29 D CA 1.472 55.479 54.000 0.012 0.000 0.833 29 D CB 0.240 41.053 40.800 0.020 0.000 0.961 29 D HN 0.625 nan 8.370 nan 0.000 0.470 30 D N -0.529 119.881 120.400 0.017 0.000 2.467 30 D HA 0.279 4.928 4.640 0.016 0.000 0.245 30 D C -0.312 175.998 176.300 0.017 0.000 1.038 30 D CA -0.334 53.679 54.000 0.022 0.000 1.038 30 D CB 1.339 42.159 40.800 0.032 0.000 1.278 30 D HN -0.275 nan 8.370 nan 0.000 0.564 31 T N 0.521 115.089 114.554 0.023 0.000 2.758 31 T HA 0.483 4.842 4.350 0.016 0.000 0.285 31 T C -0.264 174.451 174.700 0.024 0.000 0.981 31 T CA -0.525 61.586 62.100 0.018 0.000 0.965 31 T CB 0.918 69.798 68.868 0.020 0.000 0.927 31 T HN 0.061 nan 8.240 nan 0.000 0.448 32 V N 5.216 125.138 119.914 0.014 0.000 2.531 32 V HA 0.586 4.715 4.120 0.016 0.000 0.301 32 V C -0.405 175.691 176.094 0.003 0.000 1.034 32 V CA -0.929 61.379 62.300 0.013 0.000 0.865 32 V CB 1.569 33.396 31.823 0.007 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 2.397 123.620 121.223 0.001 0.000 2.323 33 L HA 0.618 4.967 4.340 0.016 0.000 0.265 33 L C 0.314 177.173 176.870 -0.018 0.000 1.012 33 L CA -0.852 53.981 54.840 -0.011 0.000 0.820 33 L CB 2.217 44.264 42.059 -0.019 0.000 1.334 33 L HN 0.602 nan 8.230 nan 0.000 0.427 34 E N 0.421 120.607 120.200 -0.022 0.000 2.422 34 E HA -0.017 4.343 4.350 0.016 0.000 0.260 34 E C -0.444 176.135 176.600 -0.035 0.000 1.108 34 E CA -0.269 56.116 56.400 -0.026 0.000 0.943 34 E CB 0.440 30.126 29.700 -0.023 0.000 0.961 34 E HN 0.335 nan 8.360 nan 0.000 0.443 35 E N 2.214 122.392 120.200 -0.037 0.000 2.765 35 E HA -0.073 4.286 4.350 0.016 0.000 0.256 35 E C -0.682 175.887 176.600 -0.052 0.000 0.935 35 E CA 0.978 57.350 56.400 -0.047 0.000 0.954 35 E CB -0.033 29.642 29.700 -0.042 0.000 0.908 35 E HN 0.446 nan 8.360 nan 0.000 0.500 36 M N 1.307 120.865 119.600 -0.070 0.000 2.895 36 M HA 0.350 4.839 4.480 0.016 0.000 0.271 36 M C -1.106 175.124 176.300 -0.117 0.000 1.174 36 M CA -0.916 54.335 55.300 -0.082 0.000 0.816 36 M CB 1.540 34.089 32.600 -0.085 0.000 1.647 36 M HN 0.193 nan 8.290 nan 0.000 0.506 37 S N 1.289 116.921 115.700 -0.113 0.000 2.457 37 S HA 0.779 5.259 4.470 0.016 0.000 0.289 37 S C -1.024 173.444 174.600 -0.219 0.000 1.163 37 S CA -0.612 57.509 58.200 -0.132 0.000 1.078 37 S CB 0.267 63.428 63.200 -0.065 0.000 0.987 37 S HN 0.594 nan 8.310 nan 0.000 0.482 38 L N 5.726 126.708 121.223 -0.403 0.000 2.323 38 L HA 0.652 5.002 4.340 0.016 0.000 0.265 38 L C -1.879 174.815 176.870 -0.294 0.000 1.012 38 L CA -2.284 52.250 54.840 -0.509 0.000 0.820 38 L CB 2.149 43.577 42.059 -1.052 0.000 1.334 38 L HN 0.535 nan 8.230 nan 0.000 0.427 39 P HA 0.352 nan 4.420 nan 0.000 0.276 39 P C 0.009 177.420 177.300 0.186 0.000 1.252 39 P CA 0.221 63.342 63.100 0.034 0.000 0.802 39 P CB 1.184 32.898 31.700 0.022 0.000 1.035 40 G N 0.971 109.885 108.800 0.190 0.000 2.681 40 G HA2 -0.176 3.794 3.960 0.016 0.000 0.220 40 G HA3 -0.176 3.794 3.960 0.016 0.000 0.220 40 G C -0.647 174.418 174.900 0.274 0.000 1.353 40 G CA -0.640 44.586 45.100 0.211 0.000 0.872 40 G HN 0.747 nan 8.290 nan 0.000 0.557 41 R N -0.123 120.478 120.500 0.168 0.000 2.528 41 R HA 0.587 4.937 4.340 0.016 0.000 0.271 41 R C 0.336 176.663 176.300 0.045 0.000 1.056 41 R CA 0.005 56.145 56.100 0.066 0.000 1.117 41 R CB 0.950 31.222 30.300 -0.046 0.000 1.085 41 R HN 0.728 nan 8.270 nan 0.000 0.530 42 W N 0.662 121.811 121.300 -0.251 0.000 2.902 42 W HA 0.581 5.245 4.660 0.006 0.000 0.346 42 W C -1.211 175.153 176.519 -0.259 0.000 1.139 42 W CA -1.026 56.024 57.345 -0.491 0.000 1.139 42 W CB 0.731 29.638 29.460 -0.922 0.000 1.439 42 W HN 0.298 nan 8.180 nan 0.000 0.558 43 K N 1.817 122.259 120.400 0.069 0.000 2.281 43 K HA 0.507 4.837 4.320 0.016 0.000 0.242 43 K C -2.477 174.276 176.600 0.255 0.000 0.971 43 K CA -1.724 54.560 56.287 -0.004 0.000 0.834 43 K CB 2.691 35.182 32.500 -0.015 0.000 1.181 43 K HN 0.092 nan 8.250 nan 0.000 0.435 44 P HA 0.257 nan 4.420 nan 0.000 0.286 44 P C -1.492 175.887 177.300 0.131 0.000 1.261 44 P CA -0.435 62.819 63.100 0.257 0.000 0.821 44 P CB 1.309 33.115 31.700 0.177 0.000 1.013 45 K N 2.139 122.610 120.400 0.118 0.000 2.546 45 K HA 0.513 4.843 4.320 0.016 0.000 0.264 45 K C -1.041 175.609 176.600 0.084 0.000 0.937 45 K CA -0.705 55.630 56.287 0.081 0.000 0.833 45 K CB 1.618 34.163 32.500 0.074 0.000 1.378 45 K HN 0.356 nan 8.250 nan 0.000 0.432 46 M N 5.611 125.262 119.600 0.086 0.000 2.227 46 M HA 0.434 4.924 4.480 0.016 0.000 0.335 46 M C -0.337 176.093 176.300 0.217 0.000 1.053 46 M CA -0.724 54.655 55.300 0.132 0.000 0.973 46 M CB 0.836 33.471 32.600 0.058 0.000 1.623 46 M HN 0.577 nan 8.290 nan 0.000 0.434 47 I N -0.348 120.368 120.570 0.244 0.000 2.608 47 I HA 0.974 5.153 4.170 0.016 0.000 0.295 47 I C -0.140 176.047 176.117 0.116 0.000 1.049 47 I CA -0.830 60.587 61.300 0.194 0.000 1.063 47 I CB 2.309 40.357 38.000 0.080 0.000 1.248 47 I HN 0.641 nan 8.210 nan 0.000 0.424 48 G N 2.618 111.337 108.800 -0.136 0.000 2.452 48 G HA2 0.712 4.681 3.960 0.016 0.000 0.324 48 G HA3 0.712 4.681 3.960 0.016 0.000 0.324 48 G C -0.511 174.149 174.900 -0.400 0.000 1.214 48 G CA -0.622 44.043 45.100 -0.724 0.000 0.947 48 G HN 1.032 nan 8.290 nan 0.000 0.478 49 G N -0.182 108.400 108.800 -0.363 0.000 3.107 49 G HA2 0.431 4.400 3.960 0.016 0.000 0.232 49 G HA3 0.431 4.400 3.960 0.016 0.000 0.232 49 G C 0.813 175.582 174.900 -0.217 0.000 1.339 49 G CA -0.692 44.281 45.100 -0.211 0.000 1.033 49 G HN 0.535 nan 8.290 nan 0.000 0.567 50 I N 0.148 120.636 120.570 -0.137 0.000 2.493 50 I HA -0.014 4.166 4.170 0.016 0.000 0.254 50 I C 2.381 178.438 176.117 -0.100 0.000 1.160 50 I CA 1.415 62.652 61.300 -0.106 0.000 1.445 50 I CB 0.187 38.144 38.000 -0.071 0.000 1.086 50 I HN 0.513 nan 8.210 nan 0.000 0.433 51 G N -0.378 108.362 108.800 -0.101 0.000 2.986 51 G HA2 0.468 4.438 3.960 0.016 0.000 0.213 51 G HA3 0.468 4.438 3.960 0.016 0.000 0.213 51 G C 0.516 175.369 174.900 -0.078 0.000 1.156 51 G CA 0.551 45.608 45.100 -0.071 0.000 0.763 51 G HN 0.573 nan 8.290 nan 0.000 0.547 52 G N -0.952 107.750 108.800 -0.164 0.000 2.320 52 G HA2 0.281 4.250 3.960 0.016 0.000 0.274 52 G HA3 0.281 4.250 3.960 0.016 0.000 0.274 52 G C -1.469 173.226 174.900 -0.342 0.000 1.324 52 G CA -1.119 43.885 45.100 -0.160 0.000 0.957 52 G HN 0.107 nan 8.290 nan 0.000 0.481 53 F N 0.624 120.575 119.950 0.002 0.000 2.470 53 F HA 0.819 5.354 4.527 0.012 0.000 0.329 53 F C 0.928 176.730 175.800 0.003 0.000 1.072 53 F CA -0.613 57.389 58.000 0.003 0.000 0.989 53 F CB 1.933 40.937 39.000 0.006 0.000 1.193 53 F HN 0.609 nan 8.300 nan 0.000 0.481 54 I N -1.050 119.628 120.570 0.180 0.000 2.828 54 I HA 0.577 4.757 4.170 0.016 0.000 0.302 54 I C -1.261 174.921 176.117 0.109 0.000 1.101 54 I CA -1.098 60.265 61.300 0.104 0.000 1.031 54 I CB 2.292 40.318 38.000 0.043 0.000 1.231 54 I HN 0.352 nan 8.210 nan 0.000 0.427 55 K N 3.776 124.219 120.400 0.073 0.000 2.172 55 K HA 0.659 4.989 4.320 0.016 0.000 0.276 55 K C -0.633 175.984 176.600 0.027 0.000 1.013 55 K CA -0.613 55.712 56.287 0.063 0.000 0.913 55 K CB 2.358 34.894 32.500 0.060 0.000 1.055 55 K HN 0.642 nan 8.250 nan 0.000 0.461 56 V N -0.282 119.646 119.914 0.024 0.000 3.141 56 V HA 0.588 4.718 4.120 0.016 0.000 0.312 56 V C -0.739 175.318 176.094 -0.061 0.000 1.157 56 V CA -1.367 60.917 62.300 -0.027 0.000 1.041 56 V CB 1.936 33.762 31.823 0.006 0.000 1.071 56 V HN 0.681 nan 8.190 nan 0.000 0.441 57 R N 1.340 121.731 120.500 -0.180 0.000 2.346 57 R HA 0.526 4.876 4.340 0.016 0.000 0.311 57 R C -0.737 175.502 176.300 -0.102 0.000 0.983 57 R CA -0.473 55.443 56.100 -0.308 0.000 0.880 57 R CB 1.839 31.579 30.300 -0.933 0.000 1.100 57 R HN 0.893 nan 8.270 nan 0.000 0.453 58 Q N 3.132 122.920 119.800 -0.020 0.000 2.290 58 Q HA 0.248 4.598 4.340 0.016 0.000 0.259 58 Q C -1.516 174.417 176.000 -0.112 0.000 0.941 58 Q CA -0.516 55.291 55.803 0.007 0.000 0.912 58 Q CB 0.877 29.648 28.738 0.054 0.000 1.244 58 Q HN 0.525 nan 8.270 nan 0.000 0.441 59 Y N 2.136 122.499 120.300 0.104 0.000 2.364 59 Y HA 0.340 4.898 4.550 0.013 0.000 0.340 59 Y C -0.317 175.624 175.900 0.069 0.000 0.975 59 Y CA -0.817 57.344 58.100 0.102 0.000 1.089 59 Y CB 1.670 40.174 38.460 0.073 0.000 1.192 59 Y HN 0.598 nan 8.280 nan 0.000 0.454 60 D N 1.721 122.239 120.400 0.197 0.000 2.268 60 D HA 0.184 4.834 4.640 0.016 0.000 0.249 60 D C -0.300 176.068 176.300 0.113 0.000 1.008 60 D CA -0.448 53.626 54.000 0.125 0.000 0.939 60 D CB 1.450 42.299 40.800 0.081 0.000 1.170 60 D HN 0.596 nan 8.370 nan 0.000 0.468 61 Q N -0.094 119.753 119.800 0.080 0.000 2.453 61 Q HA -0.166 4.183 4.340 0.016 0.000 0.294 61 Q C -0.757 175.278 176.000 0.058 0.000 1.295 61 Q CA 0.277 56.116 55.803 0.061 0.000 0.853 61 Q CB -0.563 28.206 28.738 0.053 0.000 1.193 61 Q HN 0.348 nan 8.270 nan 0.000 0.461 62 I N 1.378 121.984 120.570 0.060 0.000 2.365 62 I HA 0.185 4.364 4.170 0.016 0.000 0.291 62 I C 0.410 176.542 176.117 0.025 0.000 1.004 62 I CA -0.585 60.739 61.300 0.039 0.000 1.311 62 I CB 0.933 38.954 38.000 0.035 0.000 1.401 62 I HN 0.215 nan 8.210 nan 0.000 0.491 63 L N 8.532 129.764 121.223 0.015 0.000 2.331 63 L HA 0.529 4.878 4.340 0.016 0.000 0.278 63 L C -0.475 176.400 176.870 0.008 0.000 1.106 63 L CA 0.325 55.174 54.840 0.014 0.000 0.824 63 L CB 0.635 42.700 42.059 0.011 0.000 1.142 63 L HN 0.574 nan 8.230 nan 0.000 0.443 64 I N 3.932 124.510 120.570 0.015 0.000 2.692 64 I HA 0.388 4.568 4.170 0.016 0.000 0.293 64 I C -1.368 174.764 176.117 0.024 0.000 1.200 64 I CA -0.484 60.823 61.300 0.013 0.000 1.036 64 I CB 1.824 39.830 38.000 0.010 0.000 1.258 64 I HN 0.743 nan 8.210 nan 0.000 0.421 65 E N 7.610 127.824 120.200 0.023 0.000 2.134 65 E HA 0.512 4.871 4.350 0.016 0.000 0.278 65 E C -1.381 175.246 176.600 0.044 0.000 0.959 65 E CA -0.709 55.714 56.400 0.038 0.000 0.783 65 E CB 1.425 31.142 29.700 0.028 0.000 1.095 65 E HN 0.546 nan 8.360 nan 0.000 0.399 66 I N 4.260 124.870 120.570 0.068 0.000 2.390 66 I HA 0.180 4.360 4.170 0.016 0.000 0.283 66 I C -0.185 175.991 176.117 0.098 0.000 1.016 66 I CA -0.772 60.560 61.300 0.053 0.000 1.151 66 I CB 1.215 39.227 38.000 0.021 0.000 1.293 66 I HN 0.701 nan 8.210 nan 0.000 0.458 67 C N 5.764 125.113 119.300 0.081 0.000 3.899 67 C HA -0.158 4.312 4.460 0.016 0.000 0.297 67 C C 1.686 176.792 174.990 0.193 0.000 1.371 67 C CA 0.793 59.879 59.018 0.113 0.000 2.088 67 C CB -2.430 25.367 27.740 0.095 0.000 1.346 67 C HN 1.302 nan 8.230 nan 0.000 0.658 68 G N -0.632 108.234 108.800 0.110 0.000 2.212 68 G HA2 -0.275 3.695 3.960 0.016 0.000 0.266 68 G HA3 -0.275 3.695 3.960 0.016 0.000 0.266 68 G C -0.261 174.639 174.900 0.000 0.000 0.978 68 G CA 0.851 45.977 45.100 0.044 0.000 0.632 68 G HN 0.908 nan 8.290 nan 0.000 0.537 69 H N 0.864 119.936 119.070 0.004 0.000 2.552 69 H HA 0.564 5.129 4.556 0.016 0.000 0.311 69 H C 0.466 175.796 175.328 0.004 0.000 1.071 69 H CA -0.203 55.848 56.048 0.004 0.000 1.307 69 H CB 0.939 30.704 29.762 0.005 0.000 1.416 69 H HN 0.212 nan 8.280 nan 0.000 0.464 70 K N 2.159 122.607 120.400 0.080 0.000 2.249 70 K HA 0.666 4.996 4.320 0.016 0.000 0.280 70 K C -0.497 176.140 176.600 0.063 0.000 1.033 70 K CA -0.509 55.810 56.287 0.053 0.000 0.946 70 K CB 1.166 33.679 32.500 0.022 0.000 1.005 70 K HN 0.669 nan 8.250 nan 0.000 0.469 71 A N 3.412 126.262 122.820 0.050 0.000 2.515 71 A HA 0.726 5.056 4.320 0.016 0.000 0.296 71 A C -1.078 176.526 177.584 0.032 0.000 1.094 71 A CA -0.809 51.254 52.037 0.043 0.000 0.718 71 A CB 1.021 20.045 19.000 0.041 0.000 1.307 71 A HN 0.684 nan 8.150 nan 0.000 0.408 72 I N 1.384 121.973 120.570 0.031 0.000 2.503 72 I HA 0.605 4.785 4.170 0.016 0.000 0.282 72 I C 0.405 176.542 176.117 0.033 0.000 1.059 72 I CA -0.087 61.231 61.300 0.030 0.000 1.081 72 I CB 1.896 39.912 38.000 0.027 0.000 1.210 72 I HN 0.929 nan 8.210 nan 0.000 0.450 73 G N 3.200 112.023 108.800 0.038 0.000 2.634 73 G HA2 0.408 4.378 3.960 0.016 0.000 0.309 73 G HA3 0.408 4.378 3.960 0.016 0.000 0.309 73 G C -1.160 173.773 174.900 0.056 0.000 1.299 73 G CA -0.408 44.717 45.100 0.042 0.000 0.798 73 G HN 0.248 nan 8.290 nan 0.000 0.490 74 T N 0.395 114.983 114.554 0.058 0.000 2.851 74 T HA 0.496 4.855 4.350 0.016 0.000 0.298 74 T C -0.243 174.504 174.700 0.078 0.000 0.977 74 T CA 0.120 62.266 62.100 0.076 0.000 1.126 74 T CB 1.178 70.085 68.868 0.065 0.000 0.916 74 T HN 0.458 nan 8.240 nan 0.000 0.529 75 V N 5.024 125.005 119.914 0.112 0.000 2.656 75 V HA 0.490 4.620 4.120 0.016 0.000 0.307 75 V C -0.301 175.884 176.094 0.152 0.000 1.051 75 V CA -0.911 61.450 62.300 0.102 0.000 0.893 75 V CB 1.791 33.657 31.823 0.073 0.000 0.999 75 V HN 0.705 nan 8.190 nan 0.000 0.426 76 L N 4.542 125.827 121.223 0.104 0.000 2.331 76 L HA 0.786 5.136 4.340 0.016 0.000 0.275 76 L C -0.791 176.127 176.870 0.080 0.000 1.022 76 L CA -0.921 53.980 54.840 0.102 0.000 0.812 76 L CB 1.991 44.087 42.059 0.061 0.000 1.257 76 L HN 0.317 nan 8.230 nan 0.000 0.435 77 V N 1.190 121.151 119.914 0.077 0.000 2.588 77 V HA 0.955 5.084 4.120 0.016 0.000 0.304 77 V C 0.225 176.301 176.094 -0.029 0.000 1.042 77 V CA -0.234 62.081 62.300 0.026 0.000 0.877 77 V CB 1.477 33.331 31.823 0.052 0.000 0.996 77 V HN 1.015 nan 8.190 nan 0.000 0.425 78 G N 4.627 113.408 108.800 -0.032 0.000 2.340 78 G HA2 0.437 4.406 3.960 0.016 0.000 0.299 78 G HA3 0.437 4.406 3.960 0.016 0.000 0.299 78 G C -3.122 171.761 174.900 -0.028 0.000 1.291 78 G CA -0.535 44.540 45.100 -0.041 0.000 0.841 78 G HN 0.413 nan 8.290 nan 0.000 0.500 79 P HA 0.165 nan 4.420 nan 0.000 0.231 79 P C 0.244 177.535 177.300 -0.015 0.000 1.756 79 P CA 0.471 63.560 63.100 -0.017 0.000 0.990 79 P CB -0.257 31.436 31.700 -0.012 0.000 1.973 80 T N 1.466 116.011 114.554 -0.016 0.000 2.909 80 T HA 0.316 4.676 4.350 0.016 0.000 0.289 80 T C -1.336 173.354 174.700 -0.017 0.000 1.005 80 T CA -1.838 60.252 62.100 -0.016 0.000 1.084 80 T CB 0.702 69.561 68.868 -0.014 0.000 0.975 80 T HN -0.017 nan 8.240 nan 0.000 0.509 81 P HA 0.086 nan 4.420 nan 0.000 0.219 81 P C -0.291 177.000 177.300 -0.015 0.000 1.150 81 P CA 0.554 63.644 63.100 -0.017 0.000 0.814 81 P CB 0.036 31.724 31.700 -0.020 0.000 0.787 82 V N -5.354 114.551 119.914 -0.016 0.000 3.216 82 V HA 0.453 4.583 4.120 0.016 0.000 0.302 82 V C -0.947 175.139 176.094 -0.014 0.000 1.286 82 V CA -1.426 60.866 62.300 -0.014 0.000 1.048 82 V CB 1.640 33.455 31.823 -0.014 0.000 1.081 82 V HN -0.266 nan 8.190 nan 0.000 0.442 83 N N 1.474 120.166 118.700 -0.012 0.000 2.475 83 N HA 0.540 5.290 4.740 0.016 0.000 0.267 83 N C -0.872 174.632 175.510 -0.010 0.000 1.169 83 N CA 0.219 53.262 53.050 -0.011 0.000 0.947 83 N CB 1.208 39.689 38.487 -0.011 0.000 1.061 83 N HN 0.698 nan 8.380 nan 0.000 0.466 84 I N 3.265 123.829 120.570 -0.009 0.000 2.436 84 I HA 0.283 4.462 4.170 0.016 0.000 0.289 84 I C -0.295 175.819 176.117 -0.005 0.000 1.010 84 I CA -0.720 60.575 61.300 -0.009 0.000 1.098 84 I CB 1.662 39.656 38.000 -0.011 0.000 1.266 84 I HN 0.165 nan 8.210 nan 0.000 0.434 85 I N 5.604 126.170 120.570 -0.007 0.000 2.304 85 I HA 0.372 4.551 4.170 0.016 0.000 0.291 85 I C 0.824 176.938 176.117 -0.006 0.000 1.018 85 I CA 0.079 61.376 61.300 -0.005 0.000 1.260 85 I CB 0.740 38.735 38.000 -0.008 0.000 1.390 85 I HN 0.604 nan 8.210 nan 0.000 0.475 86 G N 5.831 114.631 108.800 -0.001 0.000 2.642 86 G HA2 0.393 4.363 3.960 0.016 0.000 0.291 86 G HA3 0.393 4.363 3.960 0.016 0.000 0.291 86 G C 0.881 175.781 174.900 -0.000 0.000 1.345 86 G CA -0.515 44.585 45.100 -0.001 0.000 1.043 86 G HN 0.563 nan 8.290 nan 0.000 0.528 87 R N 0.154 120.655 120.500 0.001 0.000 2.127 87 R HA -0.139 4.210 4.340 0.016 0.000 0.238 87 R C 2.400 178.703 176.300 0.005 0.000 1.134 87 R CA 1.492 57.593 56.100 0.001 0.000 0.975 87 R CB -0.184 30.118 30.300 0.003 0.000 0.865 87 R HN 0.695 nan 8.270 nan 0.000 0.447 88 N N 1.281 119.988 118.700 0.010 0.000 2.166 88 N HA -0.193 4.557 4.740 0.016 0.000 0.186 88 N C 1.603 177.121 175.510 0.013 0.000 1.019 88 N CA 1.491 54.550 53.050 0.015 0.000 0.856 88 N CB -0.319 38.181 38.487 0.021 0.000 0.993 88 N HN 0.291 nan 8.380 nan 0.000 0.426 89 L N -0.068 121.161 121.223 0.010 0.000 2.298 89 L HA 0.183 4.533 4.340 0.016 0.000 0.209 89 L C 2.493 179.360 176.870 -0.004 0.000 1.084 89 L CA 0.099 54.944 54.840 0.008 0.000 0.816 89 L CB -0.232 41.833 42.059 0.009 0.000 0.967 89 L HN 0.012 nan 8.230 nan 0.000 0.460 90 L N 0.149 121.365 121.223 -0.011 0.000 2.079 90 L HA -0.191 4.159 4.340 0.016 0.000 0.210 90 L C 2.781 179.638 176.870 -0.022 0.000 1.081 90 L CA 1.917 56.742 54.840 -0.024 0.000 0.752 90 L CB -1.005 41.041 42.059 -0.022 0.000 0.896 90 L HN 0.444 nan 8.230 nan 0.000 0.433 91 T N -3.701 110.848 114.554 -0.008 0.000 2.904 91 T HA -0.183 4.176 4.350 0.016 0.000 0.267 91 T C 1.776 176.476 174.700 0.001 0.000 1.059 91 T CA 0.745 62.843 62.100 -0.004 0.000 1.137 91 T CB -0.223 68.646 68.868 0.002 0.000 0.879 91 T HN 0.357 nan 8.240 nan 0.000 0.467 92 Q N 0.992 120.796 119.800 0.006 0.000 2.124 92 Q HA 0.030 4.379 4.340 0.016 0.000 0.202 92 Q C 2.307 178.321 176.000 0.025 0.000 0.977 92 Q CA 1.456 57.270 55.803 0.018 0.000 0.850 92 Q CB -0.426 28.326 28.738 0.024 0.000 0.901 92 Q HN 0.843 nan 8.270 nan 0.000 0.429 93 I N -3.772 116.796 120.570 -0.003 0.000 3.812 93 I HA 0.340 4.519 4.170 0.016 0.000 0.320 93 I C 0.784 176.866 176.117 -0.058 0.000 1.276 93 I CA 0.462 61.743 61.300 -0.032 0.000 1.164 93 I CB -0.163 37.740 38.000 -0.162 0.000 1.009 93 I HN 0.132 nan 8.210 nan 0.000 0.431 94 G N 1.476 110.263 108.800 -0.022 0.000 2.221 94 G HA2 -0.318 3.652 3.960 0.016 0.000 0.265 94 G HA3 -0.318 3.652 3.960 0.016 0.000 0.265 94 G C 0.233 175.111 174.900 -0.036 0.000 1.041 94 G CA 0.157 45.248 45.100 -0.016 0.000 0.807 94 G HN 0.615 nan 8.290 nan 0.000 0.502 95 C N 1.778 121.047 119.300 -0.051 0.000 2.585 95 C HA 0.794 5.263 4.460 0.016 0.000 0.406 95 C C 1.183 176.157 174.990 -0.028 0.000 1.312 95 C CA 0.740 59.727 59.018 -0.051 0.000 1.924 95 C CB -0.331 27.373 27.740 -0.060 0.000 2.578 95 C HN 1.063 nan 8.230 nan 0.000 0.580 96 T N 4.466 119.007 114.554 -0.021 0.000 2.906 96 T HA 0.600 4.959 4.350 0.016 0.000 0.295 96 T C -0.873 173.826 174.700 -0.002 0.000 1.075 96 T CA -0.805 61.288 62.100 -0.013 0.000 1.005 96 T CB 1.037 69.894 68.868 -0.018 0.000 1.136 96 T HN 0.601 nan 8.240 nan 0.000 0.498 97 L N 2.126 123.355 121.223 0.011 0.000 2.289 97 L HA 0.551 4.901 4.340 0.016 0.000 0.285 97 L C -0.036 176.858 176.870 0.039 0.000 1.049 97 L CA -0.793 54.076 54.840 0.049 0.000 0.804 97 L CB 1.020 43.131 42.059 0.087 0.000 1.195 97 L HN 0.684 nan 8.230 nan 0.000 0.428 98 N N 3.939 122.684 118.700 0.075 0.000 2.225 98 N HA 0.684 5.433 4.740 0.016 0.000 0.298 98 N C -1.201 174.408 175.510 0.164 0.000 1.076 98 N CA -0.294 52.767 53.050 0.019 0.000 0.792 98 N CB 2.942 41.428 38.487 -0.000 0.000 1.498 98 N HN 0.419 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.536 4.527 0.016 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574