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 2xzw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRXX XXXXXXXXXX DATA SEQUENCE XXVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 2.259 122.664 120.400 0.008 0.000 2.469 2 K HA 0.582 4.902 4.320 0.000 0.000 0.254 2 K C -1.461 175.148 176.600 0.014 0.000 0.939 2 K CA -0.896 55.399 56.287 0.012 0.000 0.812 2 K CB 2.616 35.124 32.500 0.013 0.000 1.301 2 K HN 0.691 nan 8.250 nan 0.000 0.433 3 K N 2.550 122.962 120.400 0.020 0.000 2.183 3 K HA 0.437 4.757 4.320 0.000 0.000 0.274 3 K C -0.723 175.899 176.600 0.037 0.000 1.009 3 K CA -0.410 55.891 56.287 0.025 0.000 0.888 3 K CB 0.613 33.128 32.500 0.025 0.000 1.078 3 K HN 0.517 nan 8.250 nan 0.000 0.459 4 I N 4.223 124.812 120.570 0.031 0.000 2.362 4 I HA 0.223 4.393 4.170 0.000 0.000 0.289 4 I C -0.396 175.747 176.117 0.043 0.000 0.994 4 I CA -0.606 60.714 61.300 0.033 0.000 1.158 4 I CB 1.681 39.687 38.000 0.010 0.000 1.315 4 I HN 0.599 nan 8.210 nan 0.000 0.451 5 E N 5.619 125.868 120.200 0.082 0.000 2.171 5 E HA 0.749 5.099 4.350 0.000 0.000 0.271 5 E C -0.920 175.711 176.600 0.051 0.000 0.916 5 E CA -0.867 55.595 56.400 0.103 0.000 0.774 5 E CB 2.594 32.413 29.700 0.199 0.000 1.128 5 E HN 0.657 nan 8.360 nan 0.000 0.403 6 A N 3.612 126.439 122.820 0.012 0.000 2.393 6 A HA 0.530 4.850 4.320 0.000 0.000 0.306 6 A C -0.906 176.669 177.584 -0.014 0.000 1.050 6 A CA -0.741 51.261 52.037 -0.057 0.000 0.724 6 A CB 0.846 19.804 19.000 -0.070 0.000 1.248 6 A HN 0.463 nan 8.150 nan 0.000 0.424 7 I N 4.104 124.656 120.570 -0.030 0.000 2.307 7 I HA 0.414 4.584 4.170 0.000 0.000 0.289 7 I C 0.033 176.140 176.117 -0.016 0.000 1.021 7 I CA -0.136 61.173 61.300 0.015 0.000 1.224 7 I CB 0.112 38.148 38.000 0.060 0.000 1.376 7 I HN 0.681 nan 8.210 nan 0.000 0.470 8 I N 3.444 124.008 120.570 -0.008 0.000 3.002 8 I HA 0.631 4.801 4.170 0.000 0.000 0.310 8 I C -0.058 176.059 176.117 -0.001 0.000 1.087 8 I CA -1.309 59.975 61.300 -0.027 0.000 1.017 8 I CB 1.829 39.794 38.000 -0.059 0.000 1.226 8 I HN 0.347 nan 8.210 nan 0.000 0.443 9 R N 2.695 123.192 120.500 -0.006 0.000 2.570 9 R HA 0.170 4.510 4.340 0.000 0.000 0.277 9 R C -1.845 174.489 176.300 0.056 0.000 1.039 9 R CA -0.998 55.144 56.100 0.070 0.000 1.065 9 R CB 0.003 30.392 30.300 0.148 0.000 0.964 9 R HN 0.476 nan 8.270 nan 0.000 0.428 10 P HA -0.197 nan 4.420 nan 0.000 0.216 10 P C 0.841 178.219 177.300 0.130 0.000 1.150 10 P CA 1.230 64.397 63.100 0.110 0.000 0.837 10 P CB 0.004 31.776 31.700 0.121 0.000 0.786 11 F N -0.938 119.018 119.950 0.010 0.000 2.604 11 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 11 F C 1.293 177.096 175.800 0.005 0.000 1.131 11 F CA 0.843 58.847 58.000 0.007 0.000 1.457 11 F CB -0.956 38.048 39.000 0.007 0.000 1.095 11 F HN -0.282 nan 8.300 nan 0.000 0.574 12 K N 0.938 121.027 120.400 -0.518 0.000 2.487 12 K HA 0.071 4.391 4.320 0.000 0.000 0.192 12 K C 1.875 178.359 176.600 -0.193 0.000 1.027 12 K CA 0.213 56.224 56.287 -0.460 0.000 1.054 12 K CB -0.539 31.677 32.500 -0.475 0.000 0.824 12 K HN 0.373 nan 8.250 nan 0.000 0.510 13 L N 2.017 123.178 121.223 -0.105 0.000 1.978 13 L HA -0.256 4.084 4.340 0.000 0.000 0.218 13 L C 1.812 178.653 176.870 -0.047 0.000 1.075 13 L CA 2.099 56.907 54.840 -0.054 0.000 0.767 13 L CB -0.715 41.334 42.059 -0.016 0.000 0.890 13 L HN 0.135 nan 8.230 nan 0.000 0.434 14 D N -0.871 119.508 120.400 -0.035 0.000 2.104 14 D HA -0.200 4.440 4.640 0.000 0.000 0.194 14 D C 2.083 178.361 176.300 -0.036 0.000 0.994 14 D CA 1.423 55.409 54.000 -0.024 0.000 0.830 14 D CB -0.022 40.775 40.800 -0.005 0.000 0.959 14 D HN 0.517 nan 8.370 nan 0.000 0.452 15 E N -0.391 119.773 120.200 -0.059 0.000 2.085 15 E HA -0.151 4.199 4.350 0.000 0.000 0.194 15 E C 2.293 178.858 176.600 -0.060 0.000 0.994 15 E CA 1.184 57.546 56.400 -0.063 0.000 0.801 15 E CB 0.062 29.704 29.700 -0.097 0.000 0.743 15 E HN 0.254 nan 8.360 nan 0.000 0.453 16 V N 1.513 121.385 119.914 -0.070 0.000 2.379 16 V HA -0.224 3.896 4.120 0.000 0.000 0.245 16 V C 2.422 178.492 176.094 -0.039 0.000 1.044 16 V CA 1.647 63.913 62.300 -0.058 0.000 1.036 16 V CB -0.571 31.213 31.823 -0.064 0.000 0.664 16 V HN 0.187 nan 8.190 nan 0.000 0.453 17 K N 0.378 120.759 120.400 -0.033 0.000 2.020 17 K HA -0.227 4.093 4.320 0.000 0.000 0.212 17 K C 2.149 178.738 176.600 -0.019 0.000 1.050 17 K CA 2.211 58.485 56.287 -0.022 0.000 0.929 17 K CB -0.348 32.143 32.500 -0.016 0.000 0.714 17 K HN 0.419 nan 8.250 nan 0.000 0.443 18 I N 0.937 121.495 120.570 -0.020 0.000 2.127 18 I HA -0.307 3.863 4.170 0.000 0.000 0.241 18 I C 2.539 178.646 176.117 -0.018 0.000 1.075 18 I CA 1.465 62.755 61.300 -0.016 0.000 1.334 18 I CB -0.380 37.611 38.000 -0.016 0.000 1.040 18 I HN 0.297 nan 8.210 nan 0.000 0.405 19 A N 0.684 123.490 122.820 -0.023 0.000 1.908 19 A HA -0.172 4.148 4.320 0.000 0.000 0.218 19 A C 2.304 179.877 177.584 -0.020 0.000 1.181 19 A CA 1.541 53.565 52.037 -0.023 0.000 0.627 19 A CB -0.899 18.083 19.000 -0.029 0.000 0.818 19 A HN 0.386 nan 8.150 nan 0.000 0.445 20 L N -0.675 120.535 121.223 -0.021 0.000 2.005 20 L HA -0.159 4.181 4.340 0.000 0.000 0.207 20 L C 2.565 179.427 176.870 -0.013 0.000 1.072 20 L CA 1.219 56.049 54.840 -0.017 0.000 0.744 20 L CB -0.678 41.370 42.059 -0.018 0.000 0.895 20 L HN 0.245 nan 8.230 nan 0.000 0.433 21 V N 0.180 120.087 119.914 -0.012 0.000 2.287 21 V HA -0.287 3.833 4.120 0.000 0.000 0.248 21 V C 2.112 178.201 176.094 -0.009 0.000 1.053 21 V CA 1.897 64.191 62.300 -0.009 0.000 1.027 21 V CB -0.729 31.089 31.823 -0.008 0.000 0.646 21 V HN 0.500 nan 8.190 nan 0.000 0.447 22 N N 0.372 119.066 118.700 -0.010 0.000 2.453 22 N HA -0.033 4.707 4.740 0.000 0.000 0.183 22 N C 1.482 176.987 175.510 -0.008 0.000 1.041 22 N CA 1.296 54.341 53.050 -0.008 0.000 0.900 22 N CB -0.213 38.269 38.487 -0.009 0.000 0.961 22 N HN 0.532 nan 8.380 nan 0.000 0.443 23 A N -0.289 122.525 122.820 -0.010 0.000 2.307 23 A HA 0.453 4.773 4.320 0.000 0.000 0.218 23 A C 1.339 178.918 177.584 -0.008 0.000 1.228 23 A CA 0.477 52.508 52.037 -0.009 0.000 0.857 23 A CB -0.270 18.723 19.000 -0.012 0.000 0.897 23 A HN 0.236 nan 8.150 nan 0.000 0.495 24 G N -0.353 108.443 108.800 -0.007 0.000 2.149 24 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 24 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 24 G C -0.080 174.816 174.900 -0.006 0.000 1.018 24 G CA 0.119 45.215 45.100 -0.006 0.000 0.728 24 G HN 0.326 nan 8.290 nan 0.000 0.508 25 I N 1.174 121.740 120.570 -0.007 0.000 2.371 25 I HA 0.366 4.536 4.170 0.000 0.000 0.290 25 I C 1.226 177.340 176.117 -0.005 0.000 1.028 25 I CA -0.263 61.033 61.300 -0.006 0.000 1.345 25 I CB 1.329 39.325 38.000 -0.008 0.000 1.407 25 I HN 0.426 nan 8.210 nan 0.000 0.501 26 V N 2.851 122.763 119.914 -0.004 0.000 2.771 26 V HA 0.778 4.898 4.120 0.000 0.000 0.355 26 V C 0.106 176.199 176.094 -0.002 0.000 1.289 26 V CA -0.362 61.937 62.300 -0.003 0.000 1.231 26 V CB 0.391 32.213 31.823 -0.003 0.000 1.396 26 V HN 0.861 nan 8.190 nan 0.000 0.628 27 G N 1.636 110.435 108.800 -0.002 0.000 2.750 27 G HA2 0.680 4.640 3.960 0.000 0.000 0.298 27 G HA3 0.680 4.640 3.960 0.000 0.000 0.298 27 G C -1.378 173.521 174.900 -0.001 0.000 1.412 27 G CA -0.266 44.833 45.100 -0.001 0.000 1.078 27 G HN 0.976 nan 8.290 nan 0.000 0.573 28 M N 0.313 119.913 119.600 -0.000 0.000 2.643 28 M HA 0.786 5.266 4.480 0.000 0.000 0.276 28 M C -1.854 174.448 176.300 0.002 0.000 1.200 28 M CA -0.702 54.599 55.300 0.001 0.000 0.863 28 M CB 2.163 34.762 32.600 -0.002 0.000 1.711 28 M HN 0.344 nan 8.290 nan 0.000 0.492 29 T N 1.797 116.353 114.554 0.004 0.000 2.848 29 T HA 0.734 5.084 4.350 0.000 0.000 0.285 29 T C -1.121 173.583 174.700 0.008 0.000 0.995 29 T CA -0.502 61.601 62.100 0.006 0.000 0.970 29 T CB 2.009 70.881 68.868 0.007 0.000 0.976 29 T HN 0.539 nan 8.240 nan 0.000 0.441 30 V N 2.796 122.715 119.914 0.008 0.000 2.823 30 V HA 0.912 5.032 4.120 0.000 0.000 0.312 30 V C -0.329 175.773 176.094 0.013 0.000 1.072 30 V CA -0.779 61.527 62.300 0.010 0.000 0.937 30 V CB 2.158 33.985 31.823 0.008 0.000 1.013 30 V HN 1.105 nan 8.190 nan 0.000 0.430 31 S N 1.449 117.159 115.700 0.017 0.000 2.596 31 S HA 0.622 5.092 4.470 0.000 0.000 0.270 31 S C -1.152 173.462 174.600 0.023 0.000 1.155 31 S CA -0.887 57.323 58.200 0.017 0.000 0.827 31 S CB 2.105 65.314 63.200 0.015 0.000 1.130 31 S HN 0.749 nan 8.310 nan 0.000 0.467 32 E N 0.489 120.703 120.200 0.023 0.000 2.249 32 E HA 0.605 4.955 4.350 0.000 0.000 0.280 32 E C -0.419 176.200 176.600 0.032 0.000 1.016 32 E CA -0.788 55.630 56.400 0.030 0.000 0.830 32 E CB 1.301 31.017 29.700 0.027 0.000 1.081 32 E HN 0.695 nan 8.360 nan 0.000 0.395 33 V N 1.189 121.130 119.914 0.045 0.000 3.156 33 V HA 0.699 4.819 4.120 0.000 0.000 0.310 33 V C -0.926 175.215 176.094 0.077 0.000 1.234 33 V CA -1.182 61.148 62.300 0.049 0.000 1.065 33 V CB 2.060 33.915 31.823 0.054 0.000 1.088 33 V HN 0.548 nan 8.190 nan 0.000 0.451 34 R N 0.218 120.780 120.500 0.102 0.000 2.670 34 R HA 0.819 5.159 4.340 0.000 0.000 0.289 34 R C -0.215 176.275 176.300 0.317 0.000 0.965 34 R CA 0.047 56.265 56.100 0.196 0.000 0.899 34 R CB 1.929 32.322 30.300 0.155 0.000 1.173 34 R HN 1.290 nan 8.270 nan 0.000 0.456 35 G N 1.644 110.643 108.800 0.332 0.000 2.563 35 G HA2 0.674 4.634 3.960 0.000 0.000 0.302 35 G HA3 0.674 4.634 3.960 0.000 0.000 0.302 35 G C -1.427 173.580 174.900 0.178 0.000 1.301 35 G CA -0.440 44.801 45.100 0.236 0.000 0.965 35 G HN 0.395 nan 8.290 nan 0.000 0.480 36 F N -0.105 119.799 119.950 -0.077 0.000 2.650 36 F HA 0.956 5.483 4.527 -0.000 0.000 0.320 36 F C 0.306 176.046 175.800 -0.101 0.000 1.091 36 F CA -0.696 57.177 58.000 -0.211 0.000 0.962 36 F CB 1.669 40.334 39.000 -0.558 0.000 1.363 36 F HN 1.261 nan 8.300 nan 0.000 0.482 37 G N 0.687 109.813 108.800 0.543 0.000 2.600 37 G HA2 0.443 4.403 3.960 0.000 0.000 0.103 37 G HA3 0.443 4.403 3.960 0.000 0.000 0.103 37 G C -0.757 174.263 174.900 0.199 0.000 1.090 37 G CA -0.236 45.046 45.100 0.304 0.000 1.090 37 G HN 0.939 nan 8.290 nan 0.000 0.500 54 E N 5.343 125.322 120.200 -0.368 0.000 2.459 54 E HA 0.536 4.886 4.350 0.000 0.000 0.275 54 E C -2.042 174.412 176.600 -0.243 0.000 0.987 54 E CA -0.755 55.508 56.400 -0.228 0.000 0.828 54 E CB 2.260 31.946 29.700 -0.024 0.000 1.428 54 E HN 0.574 nan 8.360 nan 0.000 0.457 55 F N 0.938 120.932 119.950 0.073 0.000 2.411 55 F HA 0.419 4.946 4.527 0.000 0.000 0.352 55 F C -0.004 175.848 175.800 0.087 0.000 1.123 55 F CA -0.596 57.476 58.000 0.120 0.000 1.044 55 F CB 1.322 40.389 39.000 0.113 0.000 1.135 55 F HN 0.186 nan 8.300 nan 0.000 0.461 56 L N 2.916 124.278 121.223 0.232 0.000 2.343 56 L HA 0.400 4.740 4.340 0.000 0.000 0.275 56 L C 0.183 177.148 176.870 0.158 0.000 1.056 56 L CA -0.977 53.958 54.840 0.158 0.000 0.804 56 L CB 1.345 43.471 42.059 0.112 0.000 1.203 56 L HN 0.551 nan 8.230 nan 0.000 0.440 57 Q N 3.048 122.919 119.800 0.119 0.000 2.289 57 Q HA 0.137 4.477 4.340 0.000 0.000 0.273 57 Q C -1.135 174.924 176.000 0.098 0.000 1.029 57 Q CA 0.271 56.135 55.803 0.101 0.000 0.896 57 Q CB 0.645 29.431 28.738 0.081 0.000 1.182 57 Q HN 0.380 nan 8.270 nan 0.000 0.385 58 K N 3.620 124.074 120.400 0.090 0.000 2.480 58 K HA 0.530 4.850 4.320 0.000 0.000 0.258 58 K C -1.029 175.608 176.600 0.061 0.000 0.990 58 K CA -0.767 55.567 56.287 0.078 0.000 0.857 58 K CB 1.494 34.044 32.500 0.083 0.000 1.384 58 K HN 0.614 nan 8.250 nan 0.000 0.446 59 L N 1.319 122.570 121.223 0.047 0.000 2.329 59 L HA 0.462 4.802 4.340 0.000 0.000 0.279 59 L C -0.134 176.755 176.870 0.032 0.000 1.014 59 L CA -0.862 53.999 54.840 0.035 0.000 0.814 59 L CB 1.851 43.923 42.059 0.022 0.000 1.257 59 L HN 0.434 nan 8.230 nan 0.000 0.424 60 K N 3.273 123.693 120.400 0.034 0.000 2.293 60 K HA 0.501 4.821 4.320 0.000 0.000 0.267 60 K C -1.318 175.298 176.600 0.027 0.000 1.010 60 K CA -0.625 55.686 56.287 0.039 0.000 0.875 60 K CB 0.987 33.517 32.500 0.049 0.000 1.106 60 K HN 0.315 nan 8.250 nan 0.000 0.450 61 L N 3.649 124.884 121.223 0.019 0.000 2.307 61 L HA 0.391 4.731 4.340 0.000 0.000 0.282 61 L C -0.442 176.440 176.870 0.019 0.000 1.051 61 L CA 0.149 54.995 54.840 0.011 0.000 0.804 61 L CB 1.546 43.602 42.059 -0.004 0.000 1.197 61 L HN 0.688 nan 8.230 nan 0.000 0.431 62 E N 3.964 124.174 120.200 0.017 0.000 2.256 62 E HA 0.638 4.988 4.350 0.000 0.000 0.268 62 E C -1.368 175.239 176.600 0.013 0.000 0.877 62 E CA -0.412 56.001 56.400 0.021 0.000 0.757 62 E CB 2.417 32.131 29.700 0.023 0.000 1.183 62 E HN 0.363 nan 8.360 nan 0.000 0.418 63 I N 2.493 123.071 120.570 0.013 0.000 2.548 63 I HA 0.257 4.427 4.170 0.000 0.000 0.287 63 I C -0.943 175.179 176.117 0.009 0.000 1.103 63 I CA -0.868 60.436 61.300 0.007 0.000 1.049 63 I CB 2.039 40.039 38.000 0.001 0.000 1.232 63 I HN 0.195 nan 8.210 nan 0.000 0.429 64 V N 6.844 126.762 119.914 0.007 0.000 2.394 64 V HA 0.661 4.781 4.120 0.000 0.000 0.282 64 V C -0.008 176.089 176.094 0.004 0.000 1.031 64 V CA -0.484 61.820 62.300 0.007 0.000 0.881 64 V CB 1.738 33.565 31.823 0.007 0.000 0.982 64 V HN 0.544 nan 8.190 nan 0.000 0.451 65 V N 1.544 121.460 119.914 0.004 0.000 3.167 65 V HA 0.715 4.835 4.120 0.000 0.000 0.310 65 V C -0.419 175.676 176.094 0.002 0.000 1.207 65 V CA -1.072 61.229 62.300 0.002 0.000 1.059 65 V CB 2.076 33.899 31.823 -0.000 0.000 1.079 65 V HN 0.620 nan 8.190 nan 0.000 0.446 66 E N 0.970 121.171 120.200 0.001 0.000 2.404 66 E HA 0.107 4.457 4.350 0.000 0.000 0.261 66 E C 0.458 177.058 176.600 0.001 0.000 1.074 66 E CA 0.206 56.606 56.400 0.001 0.000 0.917 66 E CB 0.987 30.687 29.700 -0.000 0.000 0.965 66 E HN 0.811 nan 8.360 nan 0.000 0.433 67 D N 1.913 122.314 120.400 0.001 0.000 2.149 67 D HA -0.206 4.434 4.640 0.000 0.000 0.194 67 D C 1.442 177.742 176.300 -0.000 0.000 1.001 67 D CA 2.051 56.052 54.000 0.001 0.000 0.849 67 D CB -0.086 40.715 40.800 0.002 0.000 0.939 67 D HN 0.539 nan 8.370 nan 0.000 0.449 68 A N -0.083 122.736 122.820 -0.001 0.000 2.168 68 A HA -0.095 4.225 4.320 0.000 0.000 0.215 68 A C 1.798 179.381 177.584 -0.003 0.000 1.152 68 A CA 0.801 52.837 52.037 -0.002 0.000 0.716 68 A CB -0.212 18.787 19.000 -0.002 0.000 0.794 68 A HN 0.226 nan 8.150 nan 0.000 0.465 69 Q N -0.923 118.875 119.800 -0.003 0.000 2.319 69 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 69 Q C 1.549 177.546 176.000 -0.005 0.000 0.896 69 Q CA 0.160 55.961 55.803 -0.004 0.000 0.942 69 Q CB 0.290 29.026 28.738 -0.004 0.000 1.083 69 Q HN 0.430 nan 8.270 nan 0.000 0.510 70 V N 1.570 121.482 119.914 -0.004 0.000 2.255 70 V HA -0.307 3.813 4.120 0.000 0.000 0.247 70 V C 1.527 177.615 176.094 -0.009 0.000 1.051 70 V CA 2.184 64.481 62.300 -0.005 0.000 1.018 70 V CB -0.367 31.455 31.823 -0.002 0.000 0.641 70 V HN 0.379 nan 8.190 nan 0.000 0.445 71 D N -0.177 120.218 120.400 -0.008 0.000 2.123 71 D HA -0.159 4.481 4.640 0.000 0.000 0.196 71 D C 2.255 178.547 176.300 -0.013 0.000 0.992 71 D CA 1.961 55.954 54.000 -0.011 0.000 0.833 71 D CB -0.570 40.224 40.800 -0.009 0.000 0.954 71 D HN 0.416 nan 8.370 nan 0.000 0.455 72 T N 0.727 115.274 114.554 -0.012 0.000 2.684 72 T HA -0.108 4.242 4.350 0.000 0.000 0.267 72 T C 2.270 176.960 174.700 -0.016 0.000 1.036 72 T CA 0.987 63.080 62.100 -0.013 0.000 1.148 72 T CB -0.355 68.507 68.868 -0.011 0.000 0.863 72 T HN -0.014 nan 8.240 nan 0.000 0.436 73 V N 1.313 121.217 119.914 -0.016 0.000 2.295 73 V HA -0.135 3.985 4.120 0.000 0.000 0.246 73 V C 2.382 178.460 176.094 -0.026 0.000 1.049 73 V CA 1.442 63.730 62.300 -0.019 0.000 1.024 73 V CB -0.674 31.140 31.823 -0.015 0.000 0.648 73 V HN 0.475 nan 8.190 nan 0.000 0.447 74 I N 0.214 120.768 120.570 -0.027 0.000 2.118 74 I HA -0.287 3.883 4.170 0.000 0.000 0.241 74 I C 2.385 178.481 176.117 -0.035 0.000 1.070 74 I CA 1.884 63.163 61.300 -0.035 0.000 1.327 74 I CB -0.680 37.300 38.000 -0.033 0.000 1.034 74 I HN 0.303 nan 8.210 nan 0.000 0.405 75 D N 0.992 121.375 120.400 -0.028 0.000 2.126 75 D HA -0.200 4.440 4.640 0.000 0.000 0.190 75 D C 2.171 178.453 176.300 -0.030 0.000 1.001 75 D CA 1.401 55.385 54.000 -0.027 0.000 0.841 75 D CB -0.289 40.498 40.800 -0.021 0.000 0.949 75 D HN 0.146 nan 8.370 nan 0.000 0.446 76 K N 0.438 120.820 120.400 -0.030 0.000 2.057 76 K HA 0.018 4.338 4.320 0.000 0.000 0.206 76 K C 2.361 178.937 176.600 -0.041 0.000 1.050 76 K CA 0.317 56.585 56.287 -0.032 0.000 0.935 76 K CB -0.694 31.790 32.500 -0.027 0.000 0.715 76 K HN 0.299 nan 8.250 nan 0.000 0.439 77 I N 0.286 120.829 120.570 -0.045 0.000 2.179 77 I HA -0.264 3.906 4.170 0.000 0.000 0.242 77 I C 2.116 178.196 176.117 -0.062 0.000 1.088 77 I CA 0.950 62.216 61.300 -0.056 0.000 1.357 77 I CB -0.360 37.605 38.000 -0.058 0.000 1.051 77 I HN -0.156 nan 8.210 nan 0.000 0.409 78 V N 1.144 121.024 119.914 -0.057 0.000 2.287 78 V HA -0.329 3.791 4.120 0.000 0.000 0.248 78 V C 2.696 178.760 176.094 -0.050 0.000 1.053 78 V CA 2.165 64.432 62.300 -0.055 0.000 1.027 78 V CB -1.028 30.767 31.823 -0.048 0.000 0.646 78 V HN 0.518 nan 8.190 nan 0.000 0.447 79 A N -0.359 122.435 122.820 -0.044 0.000 1.898 79 A HA -0.012 4.308 4.320 0.000 0.000 0.216 79 A C 2.370 179.923 177.584 -0.050 0.000 1.181 79 A CA 1.891 53.905 52.037 -0.040 0.000 0.620 79 A CB -0.646 18.335 19.000 -0.032 0.000 0.819 79 A HN 0.562 nan 8.150 nan 0.000 0.442 80 A N -0.647 122.137 122.820 -0.061 0.000 1.929 80 A HA 0.342 4.662 4.320 0.000 0.000 0.216 80 A C 2.275 179.790 177.584 -0.115 0.000 1.176 80 A CA 1.730 53.719 52.037 -0.080 0.000 0.628 80 A CB -0.572 18.382 19.000 -0.077 0.000 0.816 80 A HN 0.998 nan 8.150 nan 0.000 0.444 81 A N -1.244 121.510 122.820 -0.110 0.000 2.169 81 A HA 0.266 4.586 4.320 0.000 0.000 0.210 81 A C 1.338 178.855 177.584 -0.111 0.000 1.168 81 A CA -0.158 51.795 52.037 -0.139 0.000 0.813 81 A CB -0.155 18.776 19.000 -0.116 0.000 0.861 81 A HN 0.406 nan 8.150 nan 0.000 0.481 82 R N 0.665 121.120 120.500 -0.075 0.000 2.590 82 R HA 0.208 4.548 4.340 0.000 0.000 0.274 82 R C 0.993 177.278 176.300 -0.025 0.000 1.061 82 R CA 1.118 57.192 56.100 -0.044 0.000 1.081 82 R CB 0.434 30.713 30.300 -0.033 0.000 0.984 82 R HN 0.370 nan 8.270 nan 0.000 0.448 83 T N -0.577 113.982 114.554 0.008 0.000 2.969 83 T HA 0.208 4.558 4.350 0.000 0.000 0.258 83 T C 1.147 175.871 174.700 0.039 0.000 0.962 83 T CA 0.424 62.553 62.100 0.047 0.000 0.903 83 T CB 0.704 69.638 68.868 0.111 0.000 1.177 83 T HN 0.759 nan 8.240 nan 0.000 0.511 84 G N 1.357 110.171 108.800 0.023 0.000 2.176 84 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 84 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 84 G C -0.234 174.680 174.900 0.022 0.000 0.979 84 G CA 0.156 45.267 45.100 0.018 0.000 0.641 84 G HN 0.681 nan 8.290 nan 0.000 0.530 85 E N 0.506 120.726 120.200 0.034 0.000 2.242 85 E HA 0.504 4.854 4.350 0.000 0.000 0.275 85 E C 0.775 177.393 176.600 0.030 0.000 1.002 85 E CA -1.137 55.283 56.400 0.033 0.000 0.841 85 E CB 1.227 30.954 29.700 0.044 0.000 1.109 85 E HN 0.134 nan 8.360 nan 0.000 0.394 86 I N 1.949 122.534 120.570 0.024 0.000 2.906 86 I HA -0.112 4.058 4.170 0.000 0.000 0.302 86 I C 1.420 177.556 176.117 0.032 0.000 1.220 86 I CA 1.495 62.809 61.300 0.023 0.000 1.441 86 I CB -0.558 37.454 38.000 0.021 0.000 1.336 86 I HN 0.987 nan 8.210 nan 0.000 0.565 87 G N 4.988 113.806 108.800 0.030 0.000 2.148 87 G HA2 -0.190 3.770 3.960 0.000 0.000 0.203 87 G HA3 -0.190 3.770 3.960 0.000 0.000 0.203 87 G C 0.613 175.533 174.900 0.033 0.000 0.993 87 G CA 0.068 45.190 45.100 0.037 0.000 0.661 87 G HN 0.552 nan 8.290 nan 0.000 0.518 88 D N 0.596 121.007 120.400 0.019 0.000 2.263 88 D HA 0.348 4.988 4.640 0.000 0.000 0.208 88 D C 1.812 178.099 176.300 -0.023 0.000 0.971 88 D CA 2.587 56.589 54.000 0.003 0.000 0.867 88 D CB 0.019 40.813 40.800 -0.010 0.000 0.929 88 D HN 1.690 nan 8.370 nan 0.000 0.492 89 G N -0.641 108.142 108.800 -0.029 0.000 2.409 89 G HA2 -0.081 3.879 3.960 0.000 0.000 0.421 89 G HA3 -0.081 3.879 3.960 0.000 0.000 0.421 89 G C -1.039 173.792 174.900 -0.114 0.000 1.259 89 G CA -0.770 44.298 45.100 -0.053 0.000 1.011 89 G HN 0.111 nan 8.290 nan 0.000 0.497 90 K N -0.860 119.419 120.400 -0.202 0.000 2.532 90 K HA 0.659 4.979 4.320 0.000 0.000 0.265 90 K C -0.931 175.329 176.600 -0.567 0.000 0.948 90 K CA -0.824 55.221 56.287 -0.402 0.000 0.842 90 K CB 2.465 34.652 32.500 -0.521 0.000 1.392 90 K HN 0.496 nan 8.250 nan 0.000 0.436 91 I N 2.157 122.371 120.570 -0.592 0.000 2.474 91 I HA 0.439 4.609 4.170 0.000 0.000 0.294 91 I C -1.066 174.669 176.117 -0.636 0.000 1.005 91 I CA -0.827 60.172 61.300 -0.502 0.000 1.113 91 I CB 0.950 38.808 38.000 -0.237 0.000 1.289 91 I HN 0.341 nan 8.210 nan 0.000 0.436 92 F N 4.852 124.794 119.950 -0.013 0.000 2.520 92 F HA 0.589 5.116 4.527 0.000 0.000 0.322 92 F C -0.196 175.597 175.800 -0.010 0.000 1.103 92 F CA -1.003 56.990 58.000 -0.012 0.000 0.926 92 F CB 1.808 40.800 39.000 -0.013 0.000 1.154 92 F HN -0.048 nan 8.300 nan 0.000 0.453 93 V N 2.471 122.481 119.914 0.159 0.000 2.448 93 V HA 0.702 4.822 4.120 0.000 0.000 0.295 93 V C -0.539 175.602 176.094 0.078 0.000 1.025 93 V CA -0.634 61.718 62.300 0.087 0.000 0.859 93 V CB 1.663 33.513 31.823 0.045 0.000 0.988 93 V HN 0.857 nan 8.190 nan 0.000 0.431 94 S N 5.548 121.283 115.700 0.058 0.000 2.570 94 S HA 0.785 5.255 4.470 0.000 0.000 0.286 94 S C -3.181 171.432 174.600 0.023 0.000 1.099 94 S CA -1.772 56.450 58.200 0.037 0.000 0.913 94 S CB 2.649 65.867 63.200 0.029 0.000 1.085 94 S HN 0.471 nan 8.310 nan 0.000 0.480 95 P HA 0.363 nan 4.420 nan 0.000 0.279 95 P C -1.020 176.284 177.300 0.007 0.000 1.239 95 P CA -0.445 62.661 63.100 0.010 0.000 0.789 95 P CB 0.900 32.604 31.700 0.007 0.000 0.933 96 V N 3.824 123.742 119.914 0.007 0.000 2.384 96 V HA 0.110 4.230 4.120 0.000 0.000 0.287 96 V C 1.048 177.144 176.094 0.003 0.000 1.020 96 V CA -0.171 62.131 62.300 0.005 0.000 0.850 96 V CB 1.401 33.227 31.823 0.005 0.000 0.987 96 V HN 0.481 nan 8.190 nan 0.000 0.436 97 D N 2.627 123.028 120.400 0.002 0.000 2.144 97 D HA -0.057 4.584 4.640 0.000 0.000 0.200 97 D C 0.779 177.080 176.300 0.001 0.000 0.978 97 D CA 1.228 55.229 54.000 0.001 0.000 0.833 97 D CB 0.498 41.298 40.800 -0.000 0.000 0.961 97 D HN 0.642 nan 8.370 nan 0.000 0.470 98 Q N -0.589 119.212 119.800 0.001 0.000 2.327 98 Q HA 0.299 4.639 4.340 0.000 0.000 0.265 98 Q C -1.774 174.226 176.000 0.001 0.000 0.993 98 Q CA -0.348 55.456 55.803 0.001 0.000 0.885 98 Q CB 1.972 30.710 28.738 0.000 0.000 1.379 98 Q HN -0.189 nan 8.270 nan 0.000 0.408 99 T N 4.113 118.667 114.554 0.001 0.000 2.812 99 T HA 0.659 5.009 4.350 0.000 0.000 0.282 99 T C -0.915 173.785 174.700 0.001 0.000 0.990 99 T CA -0.326 61.774 62.100 0.001 0.000 0.960 99 T CB 0.586 69.455 68.868 0.002 0.000 0.948 99 T HN 0.445 nan 8.240 nan 0.000 0.438 100 I N 2.271 122.842 120.570 0.001 0.000 2.498 100 I HA 0.456 4.626 4.170 0.000 0.000 0.290 100 I C 0.166 176.283 176.117 0.000 0.000 1.032 100 I CA -0.764 60.536 61.300 0.000 0.000 1.073 100 I CB 1.967 39.967 38.000 -0.000 0.000 1.251 100 I HN 0.346 nan 8.210 nan 0.000 0.426 101 R N 5.710 126.210 120.500 0.000 0.000 2.216 101 R HA 0.414 4.755 4.340 0.000 0.000 0.332 101 R C 0.729 177.029 176.300 0.000 0.000 1.056 101 R CA -0.191 55.909 56.100 0.000 0.000 0.901 101 R CB 0.566 30.866 30.300 0.000 0.000 1.039 101 R HN 0.737 nan 8.270 nan 0.000 0.456 102 I N 3.601 124.171 120.570 0.000 0.000 2.286 102 I HA -0.281 3.889 4.170 0.000 0.000 0.248 102 I C 2.437 178.554 176.117 -0.000 0.000 1.115 102 I CA 1.255 62.555 61.300 -0.000 0.000 1.392 102 I CB -0.210 37.790 38.000 -0.000 0.000 1.065 102 I HN 0.691 nan 8.210 nan 0.000 0.418 103 R N 0.569 121.069 120.500 0.000 0.000 2.115 103 R HA -0.141 4.199 4.340 0.000 0.000 0.230 103 R C 1.954 178.254 176.300 -0.000 0.000 1.111 103 R CA 2.005 58.105 56.100 -0.000 0.000 0.976 103 R CB 0.025 30.326 30.300 0.000 0.000 0.870 103 R HN 0.494 nan 8.270 nan 0.000 0.445 104 T N -5.842 108.712 114.554 -0.000 0.000 2.986 104 T HA 0.256 4.606 4.350 0.000 0.000 0.264 104 T C 1.158 175.858 174.700 -0.000 0.000 0.964 104 T CA 0.315 62.415 62.100 -0.000 0.000 0.895 104 T CB 1.101 69.969 68.868 -0.000 0.000 1.163 104 T HN 0.290 nan 8.240 nan 0.000 0.517 105 G N 1.878 110.678 108.800 -0.000 0.000 2.168 105 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 105 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 105 G C -0.185 174.715 174.900 -0.000 0.000 0.977 105 G CA 0.291 45.391 45.100 -0.000 0.000 0.659 105 G HN 0.703 nan 8.290 nan 0.000 0.533 106 E N -0.136 120.064 120.200 -0.000 0.000 2.408 106 E HA 0.507 4.857 4.350 0.000 0.000 0.259 106 E C 0.318 176.918 176.600 0.000 0.000 1.110 106 E CA 0.236 56.636 56.400 -0.000 0.000 0.929 106 E CB 0.709 30.409 29.700 -0.000 0.000 0.971 106 E HN 0.334 nan 8.360 nan 0.000 0.438 107 K N 1.369 121.769 120.400 0.000 0.000 2.426 107 K HA 0.188 4.508 4.320 0.000 0.000 0.251 107 K C -0.248 176.353 176.600 0.000 0.000 0.941 107 K CA -0.500 55.787 56.287 0.000 0.000 0.808 107 K CB 0.965 33.465 32.500 0.000 0.000 1.265 107 K HN 0.519 nan 8.250 nan 0.000 0.432 108 N N 0.648 119.348 118.700 0.000 0.000 1.518 108 N HA -0.415 4.325 4.740 0.000 0.000 0.146 108 N C 1.152 176.663 175.510 0.001 0.000 0.621 108 N CA 2.388 55.438 53.050 0.001 0.000 1.108 108 N CB -1.753 36.735 38.487 0.001 0.000 1.310 108 N HN 0.677 nan 8.380 nan 0.000 0.457 109 A N 0.409 123.229 122.820 0.000 0.000 1.870 109 A HA -0.231 4.089 4.320 0.000 0.000 0.219 109 A C 1.821 179.405 177.584 -0.000 0.000 1.224 109 A CA 2.917 54.955 52.037 0.000 0.000 0.650 109 A CB -1.118 17.882 19.000 0.000 0.000 0.836 109 A HN 0.727 nan 8.150 nan 0.000 0.454 110 D N -1.088 119.312 120.400 -0.000 0.000 2.349 110 D HA 0.416 5.056 4.640 0.000 0.000 0.224 110 D C 0.712 177.012 176.300 -0.000 0.000 1.029 110 D CA 0.574 54.574 54.000 -0.000 0.000 0.879 110 D CB -0.104 40.696 40.800 -0.000 0.000 0.906 110 D HN 0.564 nan 8.370 nan 0.000 0.528 111 A N 0.000 122.820 122.820 0.000 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.037 52.037 0.000 0.000 0.836 111 A CB 0.000 19.000 19.000 0.000 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486