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 1odw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 1.127 120.943 119.800 0.027 0.000 2.347 2 Q HA 0.543 4.883 4.340 0.001 0.000 0.265 2 Q C -1.519 174.500 176.000 0.031 0.000 1.024 2 Q CA -0.597 55.221 55.803 0.024 0.000 0.731 2 Q CB 1.567 30.321 28.738 0.028 0.000 1.245 2 Q HN 0.269 nan 8.270 nan 0.000 0.472 3 V N 4.002 123.930 119.914 0.023 0.000 2.383 3 V HA 0.334 4.454 4.120 0.001 0.000 0.275 3 V C 0.580 176.687 176.094 0.022 0.000 1.036 3 V CA -0.348 61.968 62.300 0.028 0.000 0.889 3 V CB 1.005 32.838 31.823 0.016 0.000 0.985 3 V HN 0.919 nan 8.190 nan 0.000 0.459 4 T N 3.003 117.584 114.554 0.045 0.000 2.899 4 T HA 0.566 4.916 4.350 0.001 0.000 0.284 4 T C 0.311 175.011 174.700 -0.001 0.000 1.004 4 T CA -0.577 61.539 62.100 0.027 0.000 1.043 4 T CB 1.043 70.002 68.868 0.153 0.000 1.013 4 T HN 0.380 nan 8.240 nan 0.000 0.518 5 L N 0.891 122.035 121.223 -0.130 0.000 2.872 5 L HA 0.331 4.671 4.340 0.001 0.000 0.245 5 L C 1.263 178.095 176.870 -0.064 0.000 1.211 5 L CA -0.605 54.174 54.840 -0.102 0.000 1.013 5 L CB -0.287 41.682 42.059 -0.151 0.000 1.326 5 L HN 0.782 nan 8.230 nan 0.000 0.525 6 W N 1.140 122.434 121.300 -0.009 0.000 2.374 6 W HA -0.102 4.557 4.660 -0.002 0.000 0.288 6 W C 1.392 177.906 176.519 -0.009 0.000 1.218 6 W CA 0.324 57.664 57.345 -0.009 0.000 1.245 6 W CB 0.336 29.792 29.460 -0.006 0.000 1.126 6 W HN 0.244 nan 8.180 nan 0.000 0.545 7 Q N 0.309 120.256 119.800 0.244 0.000 2.387 7 Q HA 0.424 4.764 4.340 0.001 0.000 0.273 7 Q C -0.410 175.635 176.000 0.075 0.000 1.089 7 Q CA -1.048 54.834 55.803 0.131 0.000 0.824 7 Q CB 1.141 29.941 28.738 0.104 0.000 1.367 7 Q HN 0.043 nan 8.270 nan 0.000 0.443 8 R N 1.605 122.133 120.500 0.047 0.000 2.638 8 R HA 0.054 4.395 4.340 0.001 0.000 0.268 8 R C -1.833 174.482 176.300 0.025 0.000 1.006 8 R CA -0.662 55.452 56.100 0.025 0.000 1.088 8 R CB -0.172 30.138 30.300 0.016 0.000 0.950 8 R HN 0.443 nan 8.270 nan 0.000 0.419 9 P HA 0.122 nan 4.420 nan 0.000 0.225 9 P C -0.819 176.486 177.300 0.009 0.000 1.830 9 P CA -0.137 62.971 63.100 0.013 0.000 1.051 9 P CB 0.343 32.045 31.700 0.004 0.000 1.929 10 L N 3.734 124.964 121.223 0.013 0.000 2.276 10 L HA 0.398 4.739 4.340 0.001 0.000 0.286 10 L C 0.820 177.697 176.870 0.012 0.000 1.061 10 L CA -0.435 54.411 54.840 0.010 0.000 0.807 10 L CB 1.409 43.474 42.059 0.010 0.000 1.177 10 L HN 0.123 nan 8.230 nan 0.000 0.429 11 V N 0.624 120.544 119.914 0.010 0.000 3.141 11 V HA 0.686 4.807 4.120 0.001 0.000 0.312 11 V C 0.043 176.145 176.094 0.012 0.000 1.157 11 V CA -0.717 61.591 62.300 0.014 0.000 1.041 11 V CB 1.987 33.819 31.823 0.014 0.000 1.071 11 V HN 0.666 nan 8.190 nan 0.000 0.441 12 T N 4.007 118.571 114.554 0.016 0.000 2.806 12 T HA 0.647 4.997 4.350 0.001 0.000 0.290 12 T C -0.005 174.705 174.700 0.016 0.000 0.966 12 T CA 0.030 62.138 62.100 0.014 0.000 1.060 12 T CB 0.485 69.361 68.868 0.013 0.000 0.927 12 T HN 0.931 nan 8.240 nan 0.000 0.485 13 I N 0.093 120.669 120.570 0.010 0.000 2.910 13 I HA 0.744 4.914 4.170 0.001 0.000 0.310 13 I C -0.779 175.342 176.117 0.006 0.000 1.043 13 I CA -1.156 60.151 61.300 0.011 0.000 1.053 13 I CB 2.198 40.202 38.000 0.007 0.000 1.242 13 I HN 0.365 nan 8.210 nan 0.000 0.452 14 K N 5.211 125.615 120.400 0.006 0.000 2.502 14 K HA 0.512 4.833 4.320 0.001 0.000 0.254 14 K C -1.601 174.998 176.600 -0.003 0.000 0.947 14 K CA -0.629 55.658 56.287 0.001 0.000 0.834 14 K CB 2.062 34.565 32.500 0.004 0.000 1.112 14 K HN 0.801 nan 8.250 nan 0.000 0.427 15 I N 2.990 123.553 120.570 -0.011 0.000 2.595 15 I HA 0.338 4.509 4.170 0.001 0.000 0.275 15 I C -0.107 175.996 176.117 -0.022 0.000 1.092 15 I CA 0.085 61.374 61.300 -0.018 0.000 1.145 15 I CB 0.718 38.702 38.000 -0.027 0.000 1.276 15 I HN 0.857 nan 8.210 nan 0.000 0.497 16 G N 4.576 113.367 108.800 -0.016 0.000 2.470 16 G HA2 -0.110 3.851 3.960 0.001 0.000 0.286 16 G HA3 -0.110 3.851 3.960 0.001 0.000 0.286 16 G C 0.824 175.717 174.900 -0.012 0.000 1.115 16 G CA 0.011 45.102 45.100 -0.015 0.000 1.122 16 G HN 1.813 nan 8.290 nan 0.000 0.522 17 G N -0.845 107.950 108.800 -0.008 0.000 2.361 17 G HA2 -0.227 3.734 3.960 0.001 0.000 0.294 17 G HA3 -0.227 3.734 3.960 0.001 0.000 0.294 17 G C 0.299 175.194 174.900 -0.008 0.000 1.004 17 G CA 1.244 46.339 45.100 -0.007 0.000 0.870 17 G HN 1.286 nan 8.290 nan 0.000 0.510 18 Q N -0.940 118.854 119.800 -0.010 0.000 2.331 18 Q HA 0.613 4.954 4.340 0.001 0.000 0.267 18 Q C -0.539 175.455 176.000 -0.009 0.000 1.006 18 Q CA -1.019 54.777 55.803 -0.012 0.000 0.818 18 Q CB 1.949 30.676 28.738 -0.018 0.000 1.276 18 Q HN 0.148 nan 8.270 nan 0.000 0.450 19 L N 2.672 123.891 121.223 -0.007 0.000 2.334 19 L HA 0.481 4.821 4.340 0.001 0.000 0.277 19 L C 0.009 176.876 176.870 -0.005 0.000 1.075 19 L CA 0.040 54.878 54.840 -0.003 0.000 0.804 19 L CB 0.621 42.680 42.059 -0.001 0.000 1.174 19 L HN 0.357 nan 8.230 nan 0.000 0.438 20 K N 1.632 122.029 120.400 -0.004 0.000 2.477 20 K HA 0.413 4.734 4.320 0.001 0.000 0.255 20 K C -1.069 175.530 176.600 -0.003 0.000 0.952 20 K CA -0.734 55.549 56.287 -0.007 0.000 0.826 20 K CB 2.555 35.048 32.500 -0.011 0.000 1.331 20 K HN 0.543 nan 8.250 nan 0.000 0.437 21 E N 0.686 120.884 120.200 -0.003 0.000 2.231 21 E HA 0.637 4.987 4.350 0.001 0.000 0.277 21 E C -1.299 175.300 176.600 -0.002 0.000 0.999 21 E CA -0.526 55.874 56.400 -0.000 0.000 0.827 21 E CB 1.323 31.023 29.700 -0.000 0.000 1.101 21 E HN 0.627 nan 8.360 nan 0.000 0.393 22 A N 3.488 126.308 122.820 -0.000 0.000 2.604 22 A HA 0.471 4.791 4.320 0.001 0.000 0.295 22 A C -1.896 175.687 177.584 -0.002 0.000 1.067 22 A CA -0.778 51.258 52.037 -0.003 0.000 0.683 22 A CB 1.119 20.117 19.000 -0.003 0.000 1.281 22 A HN 0.560 nan 8.150 nan 0.000 0.407 23 L N 1.659 122.880 121.223 -0.004 0.000 2.289 23 L HA 0.661 5.001 4.340 0.001 0.000 0.285 23 L C -0.914 175.952 176.870 -0.007 0.000 1.049 23 L CA -0.296 54.541 54.840 -0.005 0.000 0.804 23 L CB 0.797 42.852 42.059 -0.007 0.000 1.195 23 L HN 0.574 nan 8.230 nan 0.000 0.428 24 L N 4.901 126.119 121.223 -0.008 0.000 2.325 24 L HA 0.319 4.659 4.340 0.001 0.000 0.284 24 L C -0.485 176.377 176.870 -0.014 0.000 1.089 24 L CA -0.128 54.705 54.840 -0.012 0.000 0.836 24 L CB 0.410 42.460 42.059 -0.014 0.000 1.184 24 L HN 0.591 nan 8.230 nan 0.000 0.444 25 D N 1.844 122.235 120.400 -0.015 0.000 2.462 25 D HA 0.096 4.736 4.640 0.001 0.000 0.249 25 D C 1.267 177.557 176.300 -0.017 0.000 1.117 25 D CA -0.377 53.613 54.000 -0.017 0.000 0.900 25 D CB 1.321 42.111 40.800 -0.017 0.000 1.039 25 D HN 0.594 nan 8.370 nan 0.000 0.516 26 T N -0.390 114.155 114.554 -0.016 0.000 3.007 26 T HA -0.016 4.334 4.350 0.001 0.000 0.270 26 T C 1.776 176.467 174.700 -0.014 0.000 1.107 26 T CA 0.846 62.938 62.100 -0.013 0.000 1.118 26 T CB 0.039 68.902 68.868 -0.009 0.000 0.889 26 T HN 0.278 nan 8.240 nan 0.000 0.506 27 G N 0.974 109.763 108.800 -0.019 0.000 2.551 27 G HA2 0.432 4.392 3.960 0.001 0.000 0.216 27 G HA3 0.432 4.392 3.960 0.001 0.000 0.216 27 G C 0.617 175.502 174.900 -0.024 0.000 1.137 27 G CA 0.098 45.185 45.100 -0.023 0.000 0.798 27 G HN 0.832 nan 8.290 nan 0.000 0.536 28 A N 0.660 123.467 122.820 -0.023 0.000 2.289 28 A HA 0.503 4.823 4.320 0.001 0.000 0.298 28 A C 0.672 178.247 177.584 -0.016 0.000 1.208 28 A CA -0.379 51.644 52.037 -0.023 0.000 0.845 28 A CB 0.641 19.628 19.000 -0.021 0.000 1.125 28 A HN 0.071 nan 8.150 nan 0.000 0.517 29 D N 0.875 121.266 120.400 -0.015 0.000 2.194 29 D HA -0.013 4.627 4.640 0.001 0.000 0.204 29 D C -0.004 176.295 176.300 -0.002 0.000 0.964 29 D CA 1.373 55.368 54.000 -0.007 0.000 0.846 29 D CB 0.266 41.063 40.800 -0.005 0.000 0.962 29 D HN 0.599 nan 8.370 nan 0.000 0.490 30 D N -0.474 119.924 120.400 -0.004 0.000 2.374 30 D HA 0.273 4.913 4.640 0.001 0.000 0.239 30 D C -0.348 175.954 176.300 0.003 0.000 0.991 30 D CA -0.276 53.726 54.000 0.005 0.000 0.960 30 D CB 1.766 42.570 40.800 0.007 0.000 1.284 30 D HN -0.261 nan 8.370 nan 0.000 0.512 31 T N 0.590 115.151 114.554 0.012 0.000 2.767 31 T HA 0.418 4.768 4.350 0.001 0.000 0.284 31 T C -0.128 174.580 174.700 0.013 0.000 0.973 31 T CA -0.516 61.590 62.100 0.010 0.000 0.996 31 T CB 0.959 69.836 68.868 0.015 0.000 0.927 31 T HN 0.019 nan 8.240 nan 0.000 0.456 32 V N 5.658 125.574 119.914 0.004 0.000 2.409 32 V HA 0.521 4.641 4.120 0.001 0.000 0.291 32 V C -0.244 175.848 176.094 -0.003 0.000 1.020 32 V CA -0.824 61.477 62.300 0.002 0.000 0.848 32 V CB 1.242 33.061 31.823 -0.007 0.000 0.990 32 V HN 0.726 nan 8.190 nan 0.000 0.430 33 L N 2.976 124.197 121.223 -0.003 0.000 2.319 33 L HA 0.607 4.947 4.340 0.001 0.000 0.267 33 L C 0.315 177.173 176.870 -0.021 0.000 1.011 33 L CA -0.900 53.932 54.840 -0.014 0.000 0.818 33 L CB 2.354 44.400 42.059 -0.021 0.000 1.316 33 L HN 0.590 nan 8.230 nan 0.000 0.432 34 E N 0.576 120.761 120.200 -0.025 0.000 2.418 34 E HA -0.019 4.332 4.350 0.001 0.000 0.261 34 E C -0.431 176.146 176.600 -0.038 0.000 1.070 34 E CA -0.197 56.186 56.400 -0.028 0.000 0.931 34 E CB 0.467 30.151 29.700 -0.027 0.000 0.954 34 E HN 0.319 nan 8.360 nan 0.000 0.439 35 E N 2.208 122.385 120.200 -0.039 0.000 2.608 35 E HA -0.056 4.294 4.350 0.001 0.000 0.259 35 E C -0.938 175.628 176.600 -0.056 0.000 0.951 35 E CA 1.005 57.375 56.400 -0.051 0.000 0.945 35 E CB 0.262 29.935 29.700 -0.046 0.000 0.916 35 E HN 0.412 nan 8.360 nan 0.000 0.477 36 M N 2.792 122.347 119.600 -0.074 0.000 2.534 36 M HA 0.276 4.756 4.480 0.001 0.000 0.280 36 M C -1.405 174.833 176.300 -0.103 0.000 1.217 36 M CA -0.453 54.797 55.300 -0.084 0.000 0.893 36 M CB 2.028 34.569 32.600 -0.097 0.000 1.730 36 M HN 0.391 nan 8.290 nan 0.000 0.483 37 S N 3.628 119.279 115.700 -0.082 0.000 2.410 37 S HA 0.605 5.076 4.470 0.001 0.000 0.304 37 S C -0.929 173.607 174.600 -0.106 0.000 1.095 37 S CA -0.695 57.466 58.200 -0.066 0.000 1.089 37 S CB 0.570 63.761 63.200 -0.015 0.000 0.968 37 S HN 0.403 nan 8.310 nan 0.000 0.480 38 L N 4.611 125.718 121.223 -0.193 0.000 2.325 38 L HA 0.612 4.952 4.340 0.001 0.000 0.278 38 L C -2.151 174.701 176.870 -0.030 0.000 1.023 38 L CA -2.406 52.283 54.840 -0.252 0.000 0.811 38 L CB 0.311 41.955 42.059 -0.691 0.000 1.249 38 L HN 0.349 nan 8.230 nan 0.000 0.431 39 P HA 0.582 nan 4.420 nan 0.000 0.272 39 P C -0.316 177.101 177.300 0.195 0.000 1.223 39 P CA -0.159 63.002 63.100 0.101 0.000 0.784 39 P CB 0.770 32.504 31.700 0.058 0.000 0.923 40 G N 0.014 108.952 108.800 0.230 0.000 2.459 40 G HA2 0.012 3.972 3.960 0.001 0.000 0.685 40 G HA3 0.012 3.972 3.960 0.001 0.000 0.685 40 G C -1.257 173.819 174.900 0.293 0.000 1.303 40 G CA -1.020 44.235 45.100 0.259 0.000 0.907 40 G HN 0.726 nan 8.290 nan 0.000 0.632 41 R N -0.077 120.483 120.500 0.101 0.000 2.500 41 R HA 0.739 5.080 4.340 0.001 0.000 0.275 41 R C 0.410 176.597 176.300 -0.188 0.000 1.051 41 R CA -0.655 55.358 56.100 -0.145 0.000 1.088 41 R CB 0.647 30.808 30.300 -0.232 0.000 1.063 41 R HN 0.813 nan 8.270 nan 0.000 0.511 42 W N 1.371 122.500 121.300 -0.285 0.000 3.017 42 W HA 0.527 5.189 4.660 0.003 0.000 0.341 42 W C -1.435 174.930 176.519 -0.256 0.000 1.180 42 W CA -1.179 55.863 57.345 -0.506 0.000 1.097 42 W CB 0.521 29.413 29.460 -0.947 0.000 1.468 42 W HN 0.272 nan 8.180 nan 0.000 0.584 43 K N 1.213 121.664 120.400 0.085 0.000 2.345 43 K HA 0.465 4.785 4.320 0.001 0.000 0.255 43 K C -2.694 174.050 176.600 0.240 0.000 0.934 43 K CA -2.107 54.214 56.287 0.057 0.000 0.801 43 K CB 1.319 33.828 32.500 0.013 0.000 1.137 43 K HN -0.074 nan 8.250 nan 0.000 0.424 44 P HA 0.204 nan 4.420 nan 0.000 0.271 44 P C -1.046 176.327 177.300 0.122 0.000 1.216 44 P CA -0.473 62.766 63.100 0.232 0.000 0.776 44 P CB 0.657 32.475 31.700 0.196 0.000 0.881 45 K N 2.063 122.524 120.400 0.102 0.000 2.568 45 K HA 0.540 4.860 4.320 0.001 0.000 0.273 45 K C -1.498 175.156 176.600 0.090 0.000 0.951 45 K CA -0.663 55.675 56.287 0.085 0.000 0.854 45 K CB 1.562 34.107 32.500 0.075 0.000 1.424 45 K HN 0.369 nan 8.250 nan 0.000 0.427 46 M N 4.613 124.285 119.600 0.119 0.000 2.134 46 M HA 0.391 4.871 4.480 0.001 0.000 0.310 46 M C -0.877 175.573 176.300 0.250 0.000 0.966 46 M CA -0.977 54.434 55.300 0.185 0.000 0.922 46 M CB 1.173 33.887 32.600 0.190 0.000 1.537 46 M HN 0.484 nan 8.290 nan 0.000 0.424 47 I N 0.399 121.064 120.570 0.158 0.000 2.474 47 I HA 0.898 5.069 4.170 0.001 0.000 0.294 47 I C 0.084 176.023 176.117 -0.297 0.000 1.005 47 I CA -0.500 60.797 61.300 -0.006 0.000 1.113 47 I CB 1.776 39.757 38.000 -0.032 0.000 1.289 47 I HN 0.595 nan 8.210 nan 0.000 0.436 48 G N 2.948 111.296 108.800 -0.753 0.000 2.367 48 G HA2 0.731 4.692 3.960 0.001 0.000 0.314 48 G HA3 0.731 4.692 3.960 0.001 0.000 0.314 48 G C -0.422 174.137 174.900 -0.569 0.000 1.130 48 G CA -0.466 43.844 45.100 -1.317 0.000 0.864 48 G HN 1.056 nan 8.290 nan 0.000 0.486 49 G N -0.030 108.508 108.800 -0.436 0.000 3.022 49 G HA2 0.530 4.490 3.960 0.001 0.000 0.284 49 G HA3 0.530 4.490 3.960 0.001 0.000 0.284 49 G C -0.531 174.271 174.900 -0.163 0.000 1.375 49 G CA -1.014 43.951 45.100 -0.226 0.000 0.902 49 G HN 0.661 nan 8.290 nan 0.000 0.538 50 I N 1.018 121.530 120.570 -0.097 0.000 2.710 50 I HA 0.269 4.439 4.170 0.001 0.000 0.286 50 I C 1.567 177.655 176.117 -0.047 0.000 1.181 50 I CA 2.125 63.390 61.300 -0.059 0.000 1.430 50 I CB 1.007 38.983 38.000 -0.040 0.000 1.367 50 I HN 1.069 nan 8.210 nan 0.000 0.577 51 G N 3.940 112.727 108.800 -0.022 0.000 2.279 51 G HA2 -0.093 3.867 3.960 0.001 0.000 0.223 51 G HA3 -0.093 3.867 3.960 0.001 0.000 0.223 51 G C 0.418 175.333 174.900 0.024 0.000 1.015 51 G CA -0.095 45.004 45.100 -0.002 0.000 0.621 51 G HN 1.491 nan 8.290 nan 0.000 0.506 52 G N -1.339 107.469 108.800 0.014 0.000 2.325 52 G HA2 0.483 4.443 3.960 0.001 0.000 0.285 52 G HA3 0.483 4.443 3.960 0.001 0.000 0.285 52 G C -0.806 174.082 174.900 -0.019 0.000 1.303 52 G CA -0.176 45.002 45.100 0.130 0.000 0.970 52 G HN 0.965 nan 8.290 nan 0.000 0.490 53 F N 0.529 120.480 119.950 0.001 0.000 2.403 53 F HA 0.800 5.327 4.527 -0.001 0.000 0.326 53 F C 1.119 176.919 175.800 0.001 0.000 1.081 53 F CA -0.410 57.592 58.000 0.002 0.000 1.041 53 F CB 1.652 40.654 39.000 0.004 0.000 1.234 53 F HN 0.594 nan 8.300 nan 0.000 0.503 54 I N -0.206 120.443 120.570 0.132 0.000 2.730 54 I HA 0.560 4.730 4.170 0.001 0.000 0.298 54 I C -0.956 175.215 176.117 0.089 0.000 1.089 54 I CA -1.226 60.121 61.300 0.080 0.000 1.041 54 I CB 1.980 39.993 38.000 0.022 0.000 1.235 54 I HN 0.239 nan 8.210 nan 0.000 0.423 55 K N 5.090 125.528 120.400 0.063 0.000 2.234 55 K HA 0.629 4.949 4.320 0.001 0.000 0.282 55 K C -0.865 175.746 176.600 0.018 0.000 1.039 55 K CA -0.283 56.035 56.287 0.051 0.000 0.928 55 K CB 1.347 33.873 32.500 0.043 0.000 1.039 55 K HN 0.723 nan 8.250 nan 0.000 0.470 56 V N 1.078 121.002 119.914 0.018 0.000 3.160 56 V HA 0.675 4.796 4.120 0.001 0.000 0.310 56 V C -0.644 175.432 176.094 -0.030 0.000 1.181 56 V CA -1.227 61.066 62.300 -0.012 0.000 1.047 56 V CB 1.877 33.708 31.823 0.012 0.000 1.068 56 V HN 0.686 nan 8.190 nan 0.000 0.441 57 R N 1.363 121.811 120.500 -0.087 0.000 2.387 57 R HA 0.511 4.852 4.340 0.001 0.000 0.314 57 R C -0.817 175.461 176.300 -0.037 0.000 0.958 57 R CA -0.474 55.534 56.100 -0.153 0.000 0.846 57 R CB 1.972 31.935 30.300 -0.562 0.000 1.147 57 R HN 0.907 nan 8.270 nan 0.000 0.447 58 Q N 3.444 123.246 119.800 0.003 0.000 2.290 58 Q HA 0.234 4.574 4.340 0.001 0.000 0.259 58 Q C -1.432 174.498 176.000 -0.116 0.000 0.941 58 Q CA -0.503 55.308 55.803 0.014 0.000 0.912 58 Q CB 0.846 29.613 28.738 0.048 0.000 1.244 58 Q HN 0.498 nan 8.270 nan 0.000 0.441 59 Y N 2.035 122.405 120.300 0.116 0.000 2.360 59 Y HA 0.333 4.883 4.550 -0.001 0.000 0.337 59 Y C -0.213 175.732 175.900 0.075 0.000 1.039 59 Y CA -0.714 57.455 58.100 0.115 0.000 1.109 59 Y CB 1.516 40.033 38.460 0.094 0.000 1.201 59 Y HN 0.605 nan 8.280 nan 0.000 0.458 60 D N 2.003 122.521 120.400 0.197 0.000 2.268 60 D HA 0.174 4.815 4.640 0.001 0.000 0.249 60 D C -0.335 176.038 176.300 0.121 0.000 1.008 60 D CA -0.291 53.783 54.000 0.123 0.000 0.939 60 D CB 1.113 41.958 40.800 0.075 0.000 1.170 60 D HN 0.469 nan 8.370 nan 0.000 0.468 61 Q N 0.052 119.903 119.800 0.085 0.000 2.451 61 Q HA -0.176 4.164 4.340 0.001 0.000 0.305 61 Q C -0.419 175.618 176.000 0.062 0.000 1.345 61 Q CA 0.599 56.441 55.803 0.065 0.000 0.854 61 Q CB -1.129 27.642 28.738 0.055 0.000 1.162 61 Q HN 0.410 nan 8.270 nan 0.000 0.440 62 I N 0.831 121.439 120.570 0.064 0.000 2.532 62 I HA 0.278 4.448 4.170 0.001 0.000 0.292 62 I C 0.693 176.827 176.117 0.028 0.000 1.014 62 I CA -0.906 60.418 61.300 0.040 0.000 1.340 62 I CB 1.093 39.112 38.000 0.031 0.000 1.422 62 I HN 0.241 nan 8.210 nan 0.000 0.528 63 L N 7.494 128.727 121.223 0.017 0.000 2.295 63 L HA 0.597 4.938 4.340 0.001 0.000 0.285 63 L C -0.669 176.207 176.870 0.010 0.000 1.035 63 L CA 0.147 54.997 54.840 0.016 0.000 0.806 63 L CB 0.752 42.819 42.059 0.014 0.000 1.214 63 L HN 0.380 nan 8.230 nan 0.000 0.426 64 I N 3.796 124.375 120.570 0.015 0.000 2.769 64 I HA 0.414 4.584 4.170 0.001 0.000 0.298 64 I C -0.856 175.275 176.117 0.024 0.000 1.128 64 I CA -0.717 60.591 61.300 0.013 0.000 1.031 64 I CB 2.355 40.362 38.000 0.011 0.000 1.235 64 I HN 0.558 nan 8.210 nan 0.000 0.423 65 E N 5.544 125.760 120.200 0.026 0.000 2.165 65 E HA 0.485 4.836 4.350 0.001 0.000 0.266 65 E C -1.401 175.228 176.600 0.048 0.000 0.889 65 E CA -0.675 55.750 56.400 0.041 0.000 0.756 65 E CB 1.751 31.468 29.700 0.027 0.000 1.131 65 E HN 0.415 nan 8.360 nan 0.000 0.411 66 I N 4.130 124.745 120.570 0.075 0.000 2.347 66 I HA 0.153 4.323 4.170 0.001 0.000 0.283 66 I C -0.068 176.132 176.117 0.139 0.000 1.058 66 I CA -0.418 60.926 61.300 0.072 0.000 1.202 66 I CB 0.628 38.647 38.000 0.033 0.000 1.386 66 I HN 0.668 nan 8.210 nan 0.000 0.475 67 C N 4.640 124.006 119.300 0.110 0.000 4.300 67 C HA -0.131 4.329 4.460 0.001 0.000 0.304 67 C C 1.523 176.607 174.990 0.156 0.000 1.367 67 C CA 0.106 59.207 59.018 0.138 0.000 2.032 67 C CB -2.734 25.102 27.740 0.161 0.000 1.285 67 C HN 1.314 nan 8.230 nan 0.000 0.737 68 G N 0.125 108.967 108.800 0.070 0.000 2.356 68 G HA2 -0.241 3.719 3.960 0.001 0.000 0.296 68 G HA3 -0.241 3.719 3.960 0.001 0.000 0.296 68 G C -0.428 174.405 174.900 -0.112 0.000 1.022 68 G CA 0.917 46.008 45.100 -0.015 0.000 0.961 68 G HN 1.091 nan 8.290 nan 0.000 0.510 69 H N -0.589 118.483 119.070 0.003 0.000 2.727 69 H HA 0.475 5.031 4.556 0.001 0.000 0.330 69 H C 0.251 175.582 175.328 0.004 0.000 0.986 69 H CA -0.732 55.318 56.048 0.004 0.000 1.251 69 H CB 1.173 30.938 29.762 0.004 0.000 1.493 69 H HN 0.281 nan 8.280 nan 0.000 0.515 70 K N 1.926 122.391 120.400 0.108 0.000 2.185 70 K HA 0.760 5.080 4.320 0.001 0.000 0.271 70 K C -0.555 176.082 176.600 0.062 0.000 1.013 70 K CA -0.645 55.682 56.287 0.065 0.000 0.943 70 K CB 1.351 33.873 32.500 0.038 0.000 0.998 70 K HN 0.591 nan 8.250 nan 0.000 0.468 71 A N 2.613 125.459 122.820 0.044 0.000 2.486 71 A HA 0.674 4.994 4.320 0.001 0.000 0.300 71 A C -1.486 176.115 177.584 0.028 0.000 1.048 71 A CA -0.779 51.278 52.037 0.034 0.000 0.696 71 A CB 1.012 20.029 19.000 0.028 0.000 1.278 71 A HN 0.798 nan 8.150 nan 0.000 0.405 72 I N 1.013 121.599 120.570 0.027 0.000 2.499 72 I HA 0.845 5.015 4.170 0.001 0.000 0.288 72 I C -0.058 176.077 176.117 0.031 0.000 1.048 72 I CA 0.426 61.743 61.300 0.028 0.000 1.062 72 I CB 1.942 39.958 38.000 0.027 0.000 1.238 72 I HN 1.334 nan 8.210 nan 0.000 0.426 73 G N 3.737 112.559 108.800 0.037 0.000 2.348 73 G HA2 0.289 4.249 3.960 0.001 0.000 0.296 73 G HA3 0.289 4.249 3.960 0.001 0.000 0.296 73 G C -1.324 173.609 174.900 0.055 0.000 1.258 73 G CA -0.584 44.541 45.100 0.041 0.000 0.868 73 G HN 0.529 nan 8.290 nan 0.000 0.488 74 T N 0.078 114.667 114.554 0.058 0.000 2.869 74 T HA 0.577 4.928 4.350 0.001 0.000 0.295 74 T C -0.384 174.359 174.700 0.073 0.000 0.987 74 T CA -0.109 62.036 62.100 0.076 0.000 1.109 74 T CB 1.559 70.465 68.868 0.063 0.000 0.932 74 T HN 0.635 nan 8.240 nan 0.000 0.518 75 V N 4.017 123.995 119.914 0.107 0.000 2.760 75 V HA 0.467 4.588 4.120 0.001 0.000 0.309 75 V C -0.611 175.567 176.094 0.141 0.000 1.077 75 V CA -0.901 61.458 62.300 0.098 0.000 0.910 75 V CB 1.974 33.848 31.823 0.085 0.000 1.008 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 4.643 125.922 121.223 0.094 0.000 2.317 76 L HA 0.727 5.067 4.340 0.001 0.000 0.281 76 L C -0.728 176.187 176.870 0.074 0.000 1.024 76 L CA -0.868 54.027 54.840 0.091 0.000 0.810 76 L CB 1.941 44.031 42.059 0.052 0.000 1.240 76 L HN 0.307 nan 8.230 nan 0.000 0.427 77 V N 1.821 121.784 119.914 0.082 0.000 2.487 77 V HA 0.910 5.030 4.120 0.001 0.000 0.298 77 V C 0.272 176.357 176.094 -0.014 0.000 1.028 77 V CA -0.176 62.143 62.300 0.032 0.000 0.860 77 V CB 1.581 33.432 31.823 0.047 0.000 0.991 77 V HN 0.980 nan 8.190 nan 0.000 0.427 78 G N 4.774 113.559 108.800 -0.025 0.000 2.548 78 G HA2 0.510 4.471 3.960 0.001 0.000 0.301 78 G HA3 0.510 4.471 3.960 0.001 0.000 0.301 78 G C -2.927 171.955 174.900 -0.028 0.000 1.349 78 G CA -0.597 44.483 45.100 -0.033 0.000 0.792 78 G HN 0.392 nan 8.290 nan 0.000 0.481 79 P HA 0.132 nan 4.420 nan 0.000 0.261 79 P C 0.498 177.788 177.300 -0.016 0.000 1.650 79 P CA 0.199 63.286 63.100 -0.020 0.000 0.846 79 P CB -0.916 30.774 31.700 -0.017 0.000 1.758 80 T N -0.329 114.214 114.554 -0.017 0.000 2.900 80 T HA 0.160 4.511 4.350 0.001 0.000 0.307 80 T C -1.113 173.578 174.700 -0.015 0.000 1.065 80 T CA -1.200 60.890 62.100 -0.016 0.000 1.105 80 T CB -0.008 68.850 68.868 -0.017 0.000 0.979 80 T HN 0.055 nan 8.240 nan 0.000 0.544 81 P HA 0.106 nan 4.420 nan 0.000 0.218 81 P C 0.405 177.698 177.300 -0.012 0.000 1.152 81 P CA 0.418 63.511 63.100 -0.012 0.000 0.826 81 P CB 0.187 31.880 31.700 -0.011 0.000 0.790 82 V N 0.048 119.954 119.914 -0.013 0.000 2.876 82 V HA 0.406 4.526 4.120 0.001 0.000 0.312 82 V C -0.964 175.123 176.094 -0.013 0.000 1.085 82 V CA -1.214 61.079 62.300 -0.012 0.000 0.945 82 V CB 2.032 33.849 31.823 -0.010 0.000 1.017 82 V HN -0.134 nan 8.190 nan 0.000 0.428 83 N N 4.690 123.383 118.700 -0.011 0.000 2.513 83 N HA 0.383 5.123 4.740 0.001 0.000 0.268 83 N C -0.744 174.760 175.510 -0.010 0.000 1.180 83 N CA 0.303 53.346 53.050 -0.011 0.000 0.948 83 N CB 1.229 39.709 38.487 -0.011 0.000 1.083 83 N HN 0.592 nan 8.380 nan 0.000 0.455 84 I N 3.477 124.041 120.570 -0.010 0.000 2.382 84 I HA 0.248 4.418 4.170 0.001 0.000 0.286 84 I C -0.222 175.890 176.117 -0.008 0.000 1.002 84 I CA -0.690 60.603 61.300 -0.011 0.000 1.135 84 I CB 1.378 39.369 38.000 -0.015 0.000 1.288 84 I HN 0.182 nan 8.210 nan 0.000 0.448 85 I N 5.718 126.284 120.570 -0.007 0.000 2.352 85 I HA 0.345 4.515 4.170 0.001 0.000 0.290 85 I C 0.926 177.038 176.117 -0.007 0.000 1.036 85 I CA 0.068 61.365 61.300 -0.005 0.000 1.336 85 I CB 0.622 38.619 38.000 -0.006 0.000 1.407 85 I HN 0.562 nan 8.210 nan 0.000 0.497 86 G N 5.700 114.497 108.800 -0.005 0.000 2.531 86 G HA2 0.384 4.344 3.960 0.001 0.000 0.313 86 G HA3 0.384 4.344 3.960 0.001 0.000 0.313 86 G C 0.840 175.737 174.900 -0.005 0.000 1.238 86 G CA -0.590 44.506 45.100 -0.006 0.000 0.994 86 G HN 0.589 nan 8.290 nan 0.000 0.493 87 R N 0.150 120.647 120.500 -0.005 0.000 2.200 87 R HA -0.136 4.204 4.340 0.001 0.000 0.234 87 R C 2.297 178.597 176.300 -0.001 0.000 1.127 87 R CA 1.320 57.417 56.100 -0.004 0.000 0.989 87 R CB -0.134 30.164 30.300 -0.003 0.000 0.869 87 R HN 0.708 nan 8.270 nan 0.000 0.459 88 N N 1.317 120.019 118.700 0.004 0.000 2.223 88 N HA -0.184 4.556 4.740 0.001 0.000 0.185 88 N C 1.534 177.049 175.510 0.008 0.000 1.016 88 N CA 1.407 54.462 53.050 0.008 0.000 0.863 88 N CB -0.200 38.296 38.487 0.014 0.000 0.983 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.119 121.107 121.223 0.006 0.000 2.286 89 L HA 0.175 4.515 4.340 0.001 0.000 0.203 89 L C 2.514 179.380 176.870 -0.006 0.000 1.068 89 L CA 0.180 55.023 54.840 0.004 0.000 0.811 89 L CB -0.334 41.729 42.059 0.007 0.000 0.989 89 L HN -0.000 nan 8.230 nan 0.000 0.467 90 L N 0.308 121.524 121.223 -0.013 0.000 2.131 90 L HA -0.171 4.170 4.340 0.001 0.000 0.210 90 L C 2.834 179.689 176.870 -0.026 0.000 1.092 90 L CA 1.834 56.659 54.840 -0.026 0.000 0.759 90 L CB -1.040 41.004 42.059 -0.024 0.000 0.903 90 L HN 0.460 nan 8.230 nan 0.000 0.435 91 T N -3.332 111.214 114.554 -0.014 0.000 2.821 91 T HA -0.218 4.132 4.350 0.001 0.000 0.267 91 T C 1.785 176.480 174.700 -0.009 0.000 1.046 91 T CA 0.966 63.060 62.100 -0.010 0.000 1.139 91 T CB -0.302 68.564 68.868 -0.003 0.000 0.871 91 T HN 0.357 nan 8.240 nan 0.000 0.454 92 Q N 1.091 120.889 119.800 -0.004 0.000 2.135 92 Q HA -0.007 4.333 4.340 0.001 0.000 0.204 92 Q C 2.348 178.349 176.000 0.002 0.000 0.981 92 Q CA 1.667 57.473 55.803 0.005 0.000 0.856 92 Q CB -0.579 28.167 28.738 0.014 0.000 0.902 92 Q HN 0.877 nan 8.270 nan 0.000 0.425 93 I N -3.566 116.987 120.570 -0.028 0.000 3.735 93 I HA 0.311 4.481 4.170 0.001 0.000 0.310 93 I C 0.788 176.842 176.117 -0.105 0.000 1.270 93 I CA 0.530 61.783 61.300 -0.080 0.000 1.207 93 I CB -0.220 37.682 38.000 -0.164 0.000 1.013 93 I HN 0.159 nan 8.210 nan 0.000 0.452 94 G N 1.378 110.147 108.800 -0.052 0.000 2.198 94 G HA2 -0.313 3.647 3.960 0.001 0.000 0.257 94 G HA3 -0.313 3.647 3.960 0.001 0.000 0.257 94 G C 0.216 175.082 174.900 -0.056 0.000 1.042 94 G CA 0.093 45.168 45.100 -0.041 0.000 0.791 94 G HN 0.620 nan 8.290 nan 0.000 0.502 95 C N 2.113 121.376 119.300 -0.062 0.000 2.576 95 C HA 0.767 5.227 4.460 0.001 0.000 0.401 95 C C 1.227 176.199 174.990 -0.030 0.000 1.314 95 C CA 0.675 59.660 59.018 -0.055 0.000 1.855 95 C CB -0.657 27.047 27.740 -0.060 0.000 2.537 95 C HN 0.983 nan 8.230 nan 0.000 0.578 96 T N 4.683 119.223 114.554 -0.023 0.000 2.930 96 T HA 0.660 5.010 4.350 0.001 0.000 0.290 96 T C -0.824 173.878 174.700 0.004 0.000 1.052 96 T CA -0.812 61.282 62.100 -0.011 0.000 1.017 96 T CB 1.170 70.029 68.868 -0.015 0.000 1.137 96 T HN 0.582 nan 8.240 nan 0.000 0.511 97 L N 1.914 123.151 121.223 0.023 0.000 2.296 97 L HA 0.592 4.932 4.340 0.001 0.000 0.286 97 L C -0.574 176.342 176.870 0.075 0.000 1.023 97 L CA -0.790 54.088 54.840 0.064 0.000 0.812 97 L CB 1.340 43.465 42.059 0.110 0.000 1.223 97 L HN 0.695 nan 8.230 nan 0.000 0.421 98 N N 2.793 121.549 118.700 0.093 0.000 2.225 98 N HA 0.775 5.516 4.740 0.001 0.000 0.298 98 N C -1.169 174.448 175.510 0.178 0.000 1.076 98 N CA -0.446 52.627 53.050 0.040 0.000 0.792 98 N CB 2.180 40.671 38.487 0.007 0.000 1.498 98 N HN 0.383 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.932 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574