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 2vxq_1_A DATA FIRST_RESID 3 DATA SEQUENCE KVTFTVEKGS NEKHLAVLVK YEGDTMAEVE LREHGSDEWV AMTKGEGGVW DATA SEQUENCE TFDSEEPLQG PFNFRFLTEK GMKNVFDDVV PEKYTIGATY AP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.312 176.600 -0.480 0.000 0.988 3 K CA 0.000 56.081 56.287 -0.343 0.000 0.838 3 K CB 0.000 32.303 32.500 -0.329 0.000 1.064 4 V N 4.064 123.732 119.914 -0.410 0.000 2.540 4 V HA 0.729 4.851 4.120 0.003 0.000 0.302 4 V C -1.213 174.668 176.094 -0.354 0.000 1.035 4 V CA 0.064 62.095 62.300 -0.448 0.000 0.873 4 V CB 1.593 33.174 31.823 -0.403 0.000 0.992 4 V HN 0.603 nan 8.190 nan 0.000 0.428 5 T N 3.267 117.574 114.554 -0.412 0.000 2.907 5 T HA 0.753 5.105 4.350 0.003 0.000 0.292 5 T C -1.124 173.291 174.700 -0.474 0.000 1.043 5 T CA -0.481 61.463 62.100 -0.259 0.000 1.003 5 T CB 1.694 70.466 68.868 -0.162 0.000 1.084 5 T HN 0.357 nan 8.240 nan 0.000 0.483 6 F N 0.862 120.729 119.950 -0.138 0.000 2.496 6 F HA 0.483 5.011 4.527 0.003 0.000 0.341 6 F C 0.408 176.187 175.800 -0.036 0.000 1.134 6 F CA -0.705 57.202 58.000 -0.155 0.000 0.968 6 F CB 2.109 40.931 39.000 -0.297 0.000 1.205 6 F HN 0.583 nan 8.300 nan 0.000 0.436 7 T N 3.338 117.931 114.554 0.066 0.000 2.749 7 T HA 0.391 4.743 4.350 0.003 0.000 0.287 7 T C -0.067 174.680 174.700 0.078 0.000 0.970 7 T CA -0.535 61.597 62.100 0.053 0.000 0.980 7 T CB 1.285 70.149 68.868 -0.006 0.000 0.924 7 T HN 0.185 nan 8.240 nan 0.000 0.456 8 V N 4.980 124.963 119.914 0.115 0.000 2.470 8 V HA 0.139 4.261 4.120 0.003 0.000 0.276 8 V C 0.665 176.806 176.094 0.078 0.000 1.040 8 V CA -0.218 62.123 62.300 0.067 0.000 1.008 8 V CB 0.410 32.273 31.823 0.067 0.000 0.990 8 V HN 0.757 nan 8.190 nan 0.000 0.477 9 E N 3.319 123.559 120.200 0.066 0.000 2.283 9 E HA 0.298 4.650 4.350 0.003 0.000 0.267 9 E C -0.087 176.582 176.600 0.114 0.000 1.045 9 E CA -0.894 55.555 56.400 0.082 0.000 0.884 9 E CB 1.406 31.152 29.700 0.077 0.000 1.106 9 E HN 0.599 nan 8.360 nan 0.000 0.408 10 K N -0.435 120.024 120.400 0.099 0.000 2.440 10 K HA 0.116 4.438 4.320 0.003 0.000 0.270 10 K C 0.905 177.577 176.600 0.120 0.000 0.980 10 K CA 1.218 57.566 56.287 0.102 0.000 0.953 10 K CB 0.066 32.606 32.500 0.066 0.000 0.925 10 K HN 0.606 nan 8.250 nan 0.000 0.497 11 G N 1.329 110.198 108.800 0.114 0.000 2.217 11 G HA2 -0.265 3.697 3.960 0.003 0.000 0.246 11 G HA3 -0.265 3.697 3.960 0.003 0.000 0.246 11 G C -0.137 174.905 174.900 0.237 0.000 0.990 11 G CA 0.250 45.407 45.100 0.095 0.000 0.627 11 G HN 0.656 nan 8.290 nan 0.000 0.522 12 S N 1.665 117.543 115.700 0.296 0.000 2.525 12 S HA 0.491 4.963 4.470 0.003 0.000 0.285 12 S C 0.495 175.287 174.600 0.321 0.000 1.283 12 S CA 0.759 59.161 58.200 0.337 0.000 1.072 12 S CB 0.806 64.162 63.200 0.260 0.000 0.867 12 S HN 1.151 nan 8.310 nan 0.000 0.492 13 N N 0.921 119.807 118.700 0.310 0.000 3.344 13 N HA 0.181 4.923 4.740 0.003 0.000 0.296 13 N C 0.362 176.011 175.510 0.233 0.000 1.571 13 N CA -0.752 52.436 53.050 0.230 0.000 0.844 13 N CB 0.099 38.676 38.487 0.150 0.000 1.718 13 N HN 0.441 nan 8.380 nan 0.000 0.589 14 E N -0.512 119.787 120.200 0.165 0.000 2.204 14 E HA -0.127 4.225 4.350 0.003 0.000 0.195 14 E C 0.453 177.153 176.600 0.166 0.000 0.990 14 E CA 1.114 57.612 56.400 0.163 0.000 0.821 14 E CB -0.130 29.633 29.700 0.105 0.000 0.750 14 E HN 0.521 nan 8.360 nan 0.000 0.477 15 K N -0.459 120.028 120.400 0.145 0.000 2.387 15 K HA 0.140 4.462 4.320 0.003 0.000 0.203 15 K C -0.677 175.996 176.600 0.123 0.000 1.030 15 K CA -0.095 56.258 56.287 0.109 0.000 1.099 15 K CB 0.633 33.172 32.500 0.065 0.000 0.863 15 K HN 0.141 nan 8.250 nan 0.000 0.529 16 H N 0.193 119.297 119.070 0.057 0.000 3.017 16 H HA 0.329 4.887 4.556 0.003 0.000 0.340 16 H C -2.040 173.339 175.328 0.085 0.000 1.014 16 H CA -0.828 55.243 56.048 0.038 0.000 1.341 16 H CB 1.048 30.826 29.762 0.026 0.000 1.739 16 H HN -0.102 nan 8.280 nan 0.000 0.506 17 L N 4.769 125.822 121.223 -0.284 0.000 2.333 17 L HA 0.840 5.182 4.340 0.003 0.000 0.280 17 L C -1.105 175.563 176.870 -0.337 0.000 1.004 17 L CA -0.343 54.352 54.840 -0.243 0.000 0.820 17 L CB 1.264 43.167 42.059 -0.260 0.000 1.247 17 L HN 0.777 nan 8.230 nan 0.000 0.416 18 A N 5.451 128.160 122.820 -0.184 0.000 2.319 18 A HA 0.763 5.085 4.320 0.003 0.000 0.310 18 A C -1.208 176.387 177.584 0.018 0.000 1.152 18 A CA -0.386 51.625 52.037 -0.043 0.000 0.783 18 A CB 1.246 20.312 19.000 0.111 0.000 1.184 18 A HN 0.943 nan 8.150 nan 0.000 0.474 19 V N 1.067 121.031 119.914 0.083 0.000 2.656 19 V HA 0.674 4.796 4.120 0.003 0.000 0.307 19 V C -0.395 175.771 176.094 0.121 0.000 1.051 19 V CA -0.854 61.499 62.300 0.089 0.000 0.893 19 V CB 1.539 33.419 31.823 0.094 0.000 0.999 19 V HN 0.839 nan 8.190 nan 0.000 0.426 20 L N 4.774 126.033 121.223 0.060 0.000 2.278 20 L HA 0.580 4.922 4.340 0.003 0.000 0.287 20 L C -0.657 176.183 176.870 -0.049 0.000 1.072 20 L CA -0.329 54.531 54.840 0.034 0.000 0.819 20 L CB 1.215 43.274 42.059 0.000 0.000 1.176 20 L HN 0.704 nan 8.230 nan 0.000 0.435 21 V N 4.800 124.694 119.914 -0.033 0.000 2.398 21 V HA 0.397 4.519 4.120 0.003 0.000 0.286 21 V C -0.202 175.760 176.094 -0.221 0.000 1.026 21 V CA -0.657 61.457 62.300 -0.310 0.000 0.868 21 V CB 1.532 33.114 31.823 -0.402 0.000 0.982 21 V HN 0.568 nan 8.190 nan 0.000 0.443 22 K N 4.410 124.624 120.400 -0.310 0.000 2.502 22 K HA 0.446 4.768 4.320 0.003 0.000 0.254 22 K C -1.680 174.785 176.600 -0.225 0.000 0.947 22 K CA -0.582 55.588 56.287 -0.195 0.000 0.834 22 K CB 1.028 33.437 32.500 -0.153 0.000 1.112 22 K HN 0.551 nan 8.250 nan 0.000 0.427 23 Y N 2.408 122.536 120.300 -0.287 0.000 2.335 23 Y HA 0.402 4.955 4.550 0.005 0.000 0.338 23 Y C -0.394 175.412 175.900 -0.155 0.000 0.977 23 Y CA -0.993 56.944 58.100 -0.273 0.000 1.114 23 Y CB 1.348 39.594 38.460 -0.357 0.000 1.182 23 Y HN 0.635 nan 8.280 nan 0.000 0.463 24 E N 3.707 123.769 120.200 -0.230 0.000 2.351 24 E HA 0.341 4.694 4.350 0.003 0.000 0.266 24 E C 0.833 177.479 176.600 0.077 0.000 1.031 24 E CA 1.331 57.676 56.400 -0.092 0.000 0.911 24 E CB 0.215 29.817 29.700 -0.163 0.000 0.986 24 E HN 0.878 nan 8.360 nan 0.000 0.446 25 G N 3.481 112.328 108.800 0.079 0.000 2.160 25 G HA2 -0.255 3.707 3.960 0.003 0.000 0.251 25 G HA3 -0.255 3.707 3.960 0.003 0.000 0.251 25 G C -0.027 174.948 174.900 0.126 0.000 1.008 25 G CA 0.384 45.539 45.100 0.092 0.000 0.724 25 G HN 0.630 nan 8.290 nan 0.000 0.514 26 D N -1.508 118.981 120.400 0.148 0.000 2.692 26 D HA 0.644 5.286 4.640 0.003 0.000 0.290 26 D C -0.011 176.284 176.300 -0.008 0.000 1.281 26 D CA 0.588 54.610 54.000 0.037 0.000 0.804 26 D CB 1.085 41.825 40.800 -0.100 0.000 1.331 26 D HN 0.554 nan 8.370 nan 0.000 0.432 27 T N -1.328 113.180 114.554 -0.076 0.000 2.907 27 T HA 0.615 4.968 4.350 0.003 0.000 0.292 27 T C 0.025 174.671 174.700 -0.091 0.000 1.043 27 T CA -0.924 61.147 62.100 -0.049 0.000 1.003 27 T CB 1.178 70.045 68.868 -0.002 0.000 1.084 27 T HN 0.209 nan 8.240 nan 0.000 0.483 28 M N 2.286 121.873 119.600 -0.021 0.000 2.162 28 M HA 0.430 4.912 4.480 0.003 0.000 0.356 28 M C 1.204 177.613 176.300 0.182 0.000 1.303 28 M CA -0.728 54.560 55.300 -0.021 0.000 1.116 28 M CB 0.708 33.270 32.600 -0.064 0.000 1.632 28 M HN 1.042 nan 8.290 nan 0.000 0.469 29 A N 3.852 126.725 122.820 0.088 0.000 1.924 29 A HA 0.135 4.457 4.320 0.003 0.000 0.211 29 A C 0.421 178.143 177.584 0.229 0.000 1.198 29 A CA 0.798 52.929 52.037 0.156 0.000 0.657 29 A CB 0.358 19.398 19.000 0.067 0.000 0.852 29 A HN 0.793 nan 8.150 nan 0.000 0.454 30 E N -1.282 118.929 120.200 0.020 0.000 2.331 30 E HA 0.573 4.925 4.350 0.003 0.000 0.275 30 E C -1.890 174.471 176.600 -0.398 0.000 0.895 30 E CA -0.576 55.764 56.400 -0.101 0.000 0.753 30 E CB 2.800 32.500 29.700 -0.000 0.000 1.216 30 E HN 0.010 nan 8.360 nan 0.000 0.434 31 V N 2.181 121.694 119.914 -0.668 0.000 2.686 31 V HA 0.420 4.542 4.120 0.003 0.000 0.306 31 V C -0.639 175.396 176.094 -0.098 0.000 1.065 31 V CA -0.760 61.256 62.300 -0.474 0.000 0.894 31 V CB 1.973 33.170 31.823 -1.043 0.000 1.004 31 V HN 0.627 nan 8.190 nan 0.000 0.424 32 E N 3.668 123.922 120.200 0.091 0.000 2.369 32 E HA 0.741 5.093 4.350 0.003 0.000 0.270 32 E C -1.593 175.188 176.600 0.301 0.000 0.909 32 E CA -0.969 55.528 56.400 0.161 0.000 0.775 32 E CB 3.127 32.885 29.700 0.097 0.000 1.270 32 E HN 0.533 nan 8.360 nan 0.000 0.445 33 L N -1.349 119.958 121.223 0.140 0.000 2.354 33 L HA 0.730 5.072 4.340 0.003 0.000 0.264 33 L C -0.711 176.047 176.870 -0.187 0.000 1.008 33 L CA -0.771 53.974 54.840 -0.160 0.000 0.819 33 L CB 1.884 43.675 42.059 -0.446 0.000 1.339 33 L HN 0.493 nan 8.230 nan 0.000 0.420 34 R N 1.056 121.264 120.500 -0.486 0.000 2.538 34 R HA 0.442 4.784 4.340 0.003 0.000 0.292 34 R C -0.947 175.090 176.300 -0.437 0.000 1.008 34 R CA -0.422 55.278 56.100 -0.667 0.000 0.896 34 R CB 1.526 30.977 30.300 -1.415 0.000 1.187 34 R HN 0.908 nan 8.270 nan 0.000 0.440 35 E N 1.781 121.801 120.200 -0.300 0.000 2.415 35 E HA -0.091 4.261 4.350 0.003 0.000 0.262 35 E C 0.436 176.852 176.600 -0.306 0.000 1.038 35 E CA 0.074 56.294 56.400 -0.300 0.000 0.921 35 E CB 0.732 30.308 29.700 -0.206 0.000 0.950 35 E HN 0.558 nan 8.360 nan 0.000 0.438 36 H N 2.599 121.441 119.070 -0.380 0.000 2.321 36 H HA -0.144 4.414 4.556 0.004 0.000 0.295 36 H C 1.886 177.076 175.328 -0.230 0.000 1.102 36 H CA 2.295 58.172 56.048 -0.284 0.000 1.266 36 H CB -0.210 29.400 29.762 -0.254 0.000 1.363 36 H HN 0.629 nan 8.280 nan 0.000 0.492 37 G N -0.801 107.846 108.800 -0.255 0.000 2.598 37 G HA2 -0.093 3.869 3.960 0.003 0.000 0.215 37 G HA3 -0.093 3.869 3.960 0.003 0.000 0.215 37 G C 0.591 175.344 174.900 -0.244 0.000 1.131 37 G CA 0.533 45.480 45.100 -0.255 0.000 0.785 37 G HN 0.485 nan 8.290 nan 0.000 0.539 38 S N 0.298 115.841 115.700 -0.261 0.000 2.578 38 S HA 0.323 4.795 4.470 0.003 0.000 0.283 38 S C 1.054 175.486 174.600 -0.280 0.000 1.195 38 S CA -0.101 57.959 58.200 -0.233 0.000 1.050 38 S CB 1.366 64.433 63.200 -0.222 0.000 1.012 38 S HN 0.293 nan 8.310 nan 0.000 0.511 39 D N 2.422 122.694 120.400 -0.214 0.000 2.350 39 D HA 0.120 4.762 4.640 0.003 0.000 0.213 39 D C -0.014 176.159 176.300 -0.212 0.000 1.031 39 D CA 0.329 54.209 54.000 -0.200 0.000 0.861 39 D CB 0.079 40.805 40.800 -0.123 0.000 0.926 39 D HN 0.575 nan 8.370 nan 0.000 0.520 40 E N -0.368 119.692 120.200 -0.232 0.000 2.222 40 E HA 0.285 4.637 4.350 0.003 0.000 0.267 40 E C -1.017 175.430 176.600 -0.255 0.000 0.884 40 E CA -0.891 55.411 56.400 -0.165 0.000 0.764 40 E CB 1.343 31.005 29.700 -0.062 0.000 1.169 40 E HN 0.059 nan 8.360 nan 0.000 0.413 41 W N 2.593 123.836 121.300 -0.096 0.000 2.190 41 W HA 0.251 4.913 4.660 0.003 0.000 0.330 41 W C 0.040 176.474 176.519 -0.142 0.000 1.299 41 W CA -0.378 56.894 57.345 -0.122 0.000 1.215 41 W CB 0.738 30.142 29.460 -0.094 0.000 1.147 41 W HN 0.184 nan 8.180 nan 0.000 0.563 42 V N 0.785 120.710 119.914 0.018 0.000 2.604 42 V HA 0.855 4.977 4.120 0.003 0.000 0.305 42 V C -0.060 175.969 176.094 -0.108 0.000 1.043 42 V CA -1.666 60.534 62.300 -0.166 0.000 0.888 42 V CB 0.879 32.325 31.823 -0.628 0.000 0.995 42 V HN 0.686 nan 8.190 nan 0.000 0.429 43 A N 6.535 129.359 122.820 0.006 0.000 2.409 43 A HA 0.698 5.020 4.320 0.003 0.000 0.262 43 A C 0.164 177.859 177.584 0.184 0.000 1.113 43 A CA -0.392 51.707 52.037 0.102 0.000 0.790 43 A CB 0.082 19.166 19.000 0.139 0.000 1.046 43 A HN 0.957 nan 8.150 nan 0.000 0.496 44 M N 1.350 121.100 119.600 0.250 0.000 2.359 44 M HA 0.302 4.784 4.480 0.003 0.000 0.322 44 M C -0.023 176.604 176.300 0.545 0.000 1.166 44 M CA 0.027 55.579 55.300 0.420 0.000 1.067 44 M CB 1.306 34.181 32.600 0.459 0.000 1.523 44 M HN 0.629 nan 8.290 nan 0.000 0.467 45 T N 1.717 116.544 114.554 0.455 0.000 2.767 45 T HA 0.212 4.564 4.350 0.003 0.000 0.284 45 T C -0.152 174.543 174.700 -0.009 0.000 0.973 45 T CA -0.755 61.500 62.100 0.259 0.000 0.996 45 T CB 0.909 69.868 68.868 0.151 0.000 0.927 45 T HN 0.433 nan 8.240 nan 0.000 0.456 46 K N 2.673 122.822 120.400 -0.420 0.000 2.412 46 K HA 0.353 4.675 4.320 0.003 0.000 0.284 46 K C 0.547 176.799 176.600 -0.580 0.000 1.046 46 K CA -0.201 55.376 56.287 -1.183 0.000 0.999 46 K CB 0.240 32.100 32.500 -1.065 0.000 0.941 46 K HN 0.803 nan 8.250 nan 0.000 0.474 47 G N 2.897 111.358 108.800 -0.564 0.000 2.828 47 G HA2 0.213 4.175 3.960 0.003 0.000 0.244 47 G HA3 0.213 4.175 3.960 0.003 0.000 0.244 47 G C -0.764 173.971 174.900 -0.274 0.000 1.365 47 G CA -0.471 44.453 45.100 -0.292 0.000 1.041 47 G HN 0.567 nan 8.290 nan 0.000 0.560 48 E N -0.323 119.779 120.200 -0.164 0.000 2.373 48 E HA 0.380 4.732 4.350 0.003 0.000 0.263 48 E C 0.961 177.491 176.600 -0.118 0.000 1.073 48 E CA 0.521 56.845 56.400 -0.126 0.000 0.894 48 E CB 0.876 30.529 29.700 -0.079 0.000 1.008 48 E HN 1.092 nan 8.360 nan 0.000 0.420 49 G N 1.354 110.098 108.800 -0.093 0.000 2.356 49 G HA2 -0.226 3.736 3.960 0.003 0.000 0.296 49 G HA3 -0.226 3.736 3.960 0.003 0.000 0.296 49 G C 0.918 175.779 174.900 -0.065 0.000 1.022 49 G CA 0.962 46.023 45.100 -0.066 0.000 0.961 49 G HN 1.094 nan 8.290 nan 0.000 0.510 50 G N -3.146 105.599 108.800 -0.091 0.000 2.162 50 G HA2 -0.060 3.902 3.960 0.003 0.000 0.260 50 G HA3 -0.060 3.902 3.960 0.003 0.000 0.260 50 G C 0.443 175.326 174.900 -0.028 0.000 0.976 50 G CA 0.519 45.598 45.100 -0.035 0.000 0.655 50 G HN 1.660 nan 8.290 nan 0.000 0.533 51 V N 0.236 120.066 119.914 -0.139 0.000 2.461 51 V HA 0.591 4.713 4.120 0.003 0.000 0.275 51 V C 0.166 176.130 176.094 -0.217 0.000 1.047 51 V CA -0.247 62.010 62.300 -0.072 0.000 0.955 51 V CB 0.617 32.412 31.823 -0.047 0.000 0.988 51 V HN 0.290 nan 8.190 nan 0.000 0.471 52 W N 2.941 124.249 121.300 0.014 0.000 2.632 52 W HA 0.672 5.333 4.660 0.002 0.000 0.328 52 W C 0.257 176.806 176.519 0.051 0.000 1.044 52 W CA -0.490 56.884 57.345 0.048 0.000 1.225 52 W CB 2.026 31.529 29.460 0.072 0.000 1.396 52 W HN 0.611 nan 8.180 nan 0.000 0.499 53 T N 0.018 114.729 114.554 0.262 0.000 2.900 53 T HA 0.755 5.107 4.350 0.003 0.000 0.295 53 T C -1.601 173.226 174.700 0.212 0.000 1.044 53 T CA -0.681 61.488 62.100 0.115 0.000 0.995 53 T CB 1.937 70.846 68.868 0.068 0.000 1.072 53 T HN 0.221 nan 8.240 nan 0.000 0.473 54 F N 1.394 121.286 119.950 -0.097 0.000 2.547 54 F HA 0.543 5.072 4.527 0.003 0.000 0.316 54 F C -1.470 174.302 175.800 -0.046 0.000 1.121 54 F CA -1.179 56.809 58.000 -0.020 0.000 0.911 54 F CB 1.860 40.870 39.000 0.016 0.000 1.179 54 F HN 0.620 nan 8.300 nan 0.000 0.443 55 D N 3.915 123.846 120.400 -0.781 0.000 2.303 55 D HA 0.214 4.856 4.640 0.003 0.000 0.236 55 D C -0.931 174.782 176.300 -0.980 0.000 1.068 55 D CA 0.021 53.682 54.000 -0.564 0.000 0.830 55 D CB 2.100 42.782 40.800 -0.196 0.000 1.109 55 D HN 0.419 nan 8.370 nan 0.000 0.496 56 S N 1.574 116.952 115.700 -0.537 0.000 2.509 56 S HA 0.153 4.625 4.470 0.003 0.000 0.297 56 S C 1.122 175.672 174.600 -0.084 0.000 1.118 56 S CA -0.597 57.436 58.200 -0.279 0.000 1.074 56 S CB 1.288 64.520 63.200 0.055 0.000 1.038 56 S HN 0.208 nan 8.310 nan 0.000 0.498 57 E N 2.145 122.335 120.200 -0.017 0.000 2.047 57 E HA 0.038 4.390 4.350 0.003 0.000 0.191 57 E C 0.186 176.805 176.600 0.031 0.000 0.987 57 E CA 1.094 57.500 56.400 0.011 0.000 0.799 57 E CB -0.077 29.641 29.700 0.030 0.000 0.752 57 E HN 0.595 nan 8.360 nan 0.000 0.449 58 E N 0.695 120.929 120.200 0.057 0.000 2.250 58 E HA 0.323 4.675 4.350 0.003 0.000 0.265 58 E C -2.341 174.307 176.600 0.080 0.000 1.033 58 E CA -2.728 53.707 56.400 0.060 0.000 0.888 58 E CB 0.295 30.030 29.700 0.058 0.000 1.151 58 E HN -0.118 nan 8.360 nan 0.000 0.412 59 P HA 0.041 nan 4.420 nan 0.000 0.265 59 P C -0.430 176.945 177.300 0.126 0.000 1.193 59 P CA 0.310 63.466 63.100 0.093 0.000 0.765 59 P CB 0.345 32.085 31.700 0.067 0.000 0.823 60 L N 3.132 124.469 121.223 0.190 0.000 2.350 60 L HA 0.376 4.718 4.340 0.003 0.000 0.275 60 L C 0.757 177.754 176.870 0.212 0.000 1.099 60 L CA 0.005 55.005 54.840 0.268 0.000 0.808 60 L CB 0.577 42.905 42.059 0.448 0.000 1.149 60 L HN 0.368 nan 8.230 nan 0.000 0.442 61 Q N 1.704 121.542 119.800 0.063 0.000 2.290 61 Q HA 0.439 4.782 4.340 0.003 0.000 0.269 61 Q C -0.257 175.484 176.000 -0.431 0.000 1.016 61 Q CA -0.498 55.255 55.803 -0.083 0.000 0.754 61 Q CB 1.940 30.640 28.738 -0.064 0.000 1.247 61 Q HN 0.786 nan 8.270 nan 0.000 0.451 62 G N 3.542 111.940 108.800 -0.671 0.000 2.553 62 G HA2 0.383 4.345 3.960 0.003 0.000 0.278 62 G HA3 0.383 4.345 3.960 0.003 0.000 0.278 62 G C -2.471 172.137 174.900 -0.487 0.000 1.349 62 G CA -0.948 43.472 45.100 -1.134 0.000 1.037 62 G HN 0.468 nan 8.290 nan 0.000 0.508 63 P HA 0.197 nan 4.420 nan 0.000 0.269 63 P C -0.935 176.051 177.300 -0.524 0.000 1.217 63 P CA 0.129 63.007 63.100 -0.370 0.000 0.783 63 P CB 0.351 31.909 31.700 -0.237 0.000 0.898 64 F N 0.803 120.676 119.950 -0.129 0.000 2.444 64 F HA 0.338 4.867 4.527 0.003 0.000 0.342 64 F C 0.860 176.449 175.800 -0.351 0.000 1.121 64 F CA -0.523 57.298 58.000 -0.300 0.000 0.997 64 F CB 0.797 39.569 39.000 -0.380 0.000 1.130 64 F HN 0.087 nan 8.300 nan 0.000 0.454 65 N N 3.149 121.694 118.700 -0.259 0.000 2.509 65 N HA 0.463 5.205 4.740 0.003 0.000 0.287 65 N C -1.230 174.125 175.510 -0.258 0.000 1.121 65 N CA -0.217 52.754 53.050 -0.132 0.000 0.977 65 N CB 1.352 39.755 38.487 -0.139 0.000 1.167 65 N HN 0.324 nan 8.380 nan 0.000 0.476 66 F N 0.205 120.314 119.950 0.264 0.000 2.563 66 F HA 0.489 5.018 4.527 0.003 0.000 0.316 66 F C 0.639 176.612 175.800 0.288 0.000 1.076 66 F CA -1.051 57.148 58.000 0.332 0.000 0.921 66 F CB 1.917 40.984 39.000 0.113 0.000 1.209 66 F HN 0.302 nan 8.300 nan 0.000 0.462 67 R N 1.671 122.292 120.500 0.202 0.000 2.854 67 R HA 0.906 5.248 4.340 0.003 0.000 0.271 67 R C -1.918 174.347 176.300 -0.059 0.000 0.994 67 R CA -0.733 55.221 56.100 -0.243 0.000 0.945 67 R CB 2.359 32.155 30.300 -0.840 0.000 1.194 67 R HN 0.589 nan 8.270 nan 0.000 0.476 68 F N -0.638 119.270 119.950 -0.070 0.000 2.686 68 F HA 0.669 5.197 4.527 0.003 0.000 0.311 68 F C -2.098 173.622 175.800 -0.133 0.000 1.128 68 F CA -1.593 56.337 58.000 -0.117 0.000 0.946 68 F CB 1.285 40.230 39.000 -0.092 0.000 1.336 68 F HN 0.456 nan 8.300 nan 0.000 0.457 69 L N 2.419 123.747 121.223 0.175 0.000 2.376 69 L HA 0.724 5.066 4.340 0.003 0.000 0.275 69 L C -0.124 176.779 176.870 0.055 0.000 0.987 69 L CA -0.096 54.795 54.840 0.084 0.000 0.828 69 L CB 1.724 43.781 42.059 -0.003 0.000 1.249 69 L HN 1.049 nan 8.230 nan 0.000 0.409 70 T N 0.114 114.670 114.554 0.003 0.000 2.874 70 T HA 0.314 4.666 4.350 0.003 0.000 0.281 70 T C 0.813 175.468 174.700 -0.075 0.000 0.994 70 T CA -0.482 61.535 62.100 -0.138 0.000 1.015 70 T CB 0.929 69.595 68.868 -0.338 0.000 1.028 70 T HN 0.638 nan 8.240 nan 0.000 0.523 71 E N 0.739 120.897 120.200 -0.071 0.000 2.153 71 E HA -0.093 4.259 4.350 0.003 0.000 0.194 71 E C 1.774 178.355 176.600 -0.033 0.000 0.988 71 E CA 1.147 57.529 56.400 -0.030 0.000 0.811 71 E CB -0.085 29.605 29.700 -0.017 0.000 0.746 71 E HN 0.711 nan 8.360 nan 0.000 0.466 72 K N -0.624 119.744 120.400 -0.053 0.000 2.486 72 K HA 0.055 4.377 4.320 0.003 0.000 0.194 72 K C 1.038 177.621 176.600 -0.028 0.000 1.033 72 K CA 0.578 56.844 56.287 -0.034 0.000 1.004 72 K CB 0.409 32.890 32.500 -0.032 0.000 0.798 72 K HN 0.207 nan 8.250 nan 0.000 0.495 73 G N 1.546 110.325 108.800 -0.035 0.000 2.148 73 G HA2 -0.231 3.731 3.960 0.003 0.000 0.203 73 G HA3 -0.231 3.731 3.960 0.003 0.000 0.203 73 G C -0.162 174.726 174.900 -0.019 0.000 0.993 73 G CA -0.188 44.898 45.100 -0.023 0.000 0.661 73 G HN 0.163 nan 8.290 nan 0.000 0.518 74 M N 1.550 121.137 119.600 -0.022 0.000 2.162 74 M HA 0.599 5.081 4.480 0.003 0.000 0.356 74 M C 0.202 176.517 176.300 0.025 0.000 1.303 74 M CA 0.105 55.413 55.300 0.014 0.000 1.116 74 M CB 0.317 32.940 32.600 0.037 0.000 1.632 74 M HN 0.124 nan 8.290 nan 0.000 0.469 75 K N 4.459 124.838 120.400 -0.035 0.000 2.292 75 K HA 0.550 4.872 4.320 0.003 0.000 0.257 75 K C -1.214 175.232 176.600 -0.256 0.000 0.940 75 K CA -0.623 55.578 56.287 -0.144 0.000 0.811 75 K CB 1.392 33.803 32.500 -0.149 0.000 1.120 75 K HN 0.747 nan 8.250 nan 0.000 0.428 76 N N 0.141 118.505 118.700 -0.561 0.000 2.610 76 N HA 0.455 5.197 4.740 0.003 0.000 0.264 76 N C -2.041 173.030 175.510 -0.732 0.000 1.348 76 N CA -0.758 51.909 53.050 -0.638 0.000 0.819 76 N CB 2.604 40.764 38.487 -0.545 0.000 1.521 76 N HN 0.163 nan 8.380 nan 0.000 0.497 77 V N 1.509 121.051 119.914 -0.620 0.000 2.709 77 V HA 0.679 4.801 4.120 0.003 0.000 0.308 77 V C -1.838 173.972 176.094 -0.474 0.000 1.062 77 V CA -0.419 61.655 62.300 -0.377 0.000 0.901 77 V CB 0.996 32.690 31.823 -0.215 0.000 1.003 77 V HN 0.604 nan 8.190 nan 0.000 0.425 78 F N 4.004 124.023 119.950 0.114 0.000 2.499 78 F HA 0.540 5.069 4.527 0.003 0.000 0.333 78 F C 0.027 175.920 175.800 0.155 0.000 1.138 78 F CA -0.632 57.458 58.000 0.150 0.000 0.945 78 F CB 1.682 40.810 39.000 0.214 0.000 1.181 78 F HN 0.445 nan 8.300 nan 0.000 0.435 79 D N 2.460 123.003 120.400 0.239 0.000 2.304 79 D HA 0.186 4.828 4.640 0.003 0.000 0.247 79 D C -0.262 176.122 176.300 0.140 0.000 1.089 79 D CA 0.408 54.501 54.000 0.155 0.000 0.910 79 D CB 0.591 41.448 40.800 0.095 0.000 1.199 79 D HN 0.449 nan 8.370 nan 0.000 0.426 80 D N 1.129 121.575 120.400 0.077 0.000 2.704 80 D HA -0.144 4.498 4.640 0.003 0.000 0.232 80 D C 1.068 177.410 176.300 0.069 0.000 1.183 80 D CA 0.279 54.300 54.000 0.035 0.000 0.647 80 D CB -0.987 39.811 40.800 -0.003 0.000 1.013 80 D HN 0.091 nan 8.370 nan 0.000 0.415 81 V N -1.268 118.714 119.914 0.114 0.000 2.407 81 V HA -0.095 4.027 4.120 0.003 0.000 0.245 81 V C 1.376 177.470 176.094 -0.001 0.000 1.041 81 V CA 0.844 63.190 62.300 0.076 0.000 1.040 81 V CB 0.288 32.064 31.823 -0.078 0.000 0.671 81 V HN 0.218 nan 8.190 nan 0.000 0.455 82 V N 3.273 123.203 119.914 0.027 0.000 2.398 82 V HA 0.374 4.496 4.120 0.003 0.000 0.286 82 V C -2.193 173.866 176.094 -0.057 0.000 1.026 82 V CA -1.783 60.391 62.300 -0.211 0.000 0.868 82 V CB 1.652 33.481 31.823 0.010 0.000 0.982 82 V HN 0.275 nan 8.190 nan 0.000 0.443 83 P HA 0.179 nan 4.420 nan 0.000 0.276 83 P C 0.685 178.039 177.300 0.091 0.000 1.261 83 P CA -0.236 62.831 63.100 -0.055 0.000 0.800 83 P CB 1.442 33.111 31.700 -0.052 0.000 1.066 84 E N 0.589 120.778 120.200 -0.018 0.000 2.038 84 E HA -0.196 4.156 4.350 0.003 0.000 0.195 84 E C -0.001 176.615 176.600 0.026 0.000 1.000 84 E CA 1.401 57.788 56.400 -0.022 0.000 0.803 84 E CB -0.088 29.552 29.700 -0.099 0.000 0.750 84 E HN 0.199 nan 8.360 nan 0.000 0.448 85 K N 1.483 121.877 120.400 -0.011 0.000 2.265 85 K HA 0.140 4.462 4.320 0.003 0.000 0.242 85 K C -0.908 175.700 176.600 0.012 0.000 1.137 85 K CA -0.233 56.018 56.287 -0.061 0.000 1.082 85 K CB -0.305 32.173 32.500 -0.036 0.000 1.731 85 K HN 0.220 nan 8.250 nan 0.000 0.392 86 Y N -1.802 118.558 120.300 0.101 0.000 2.326 86 Y HA 0.613 5.166 4.550 0.004 0.000 0.324 86 Y C 0.191 176.217 175.900 0.210 0.000 1.291 86 Y CA -1.004 57.192 58.100 0.161 0.000 1.348 86 Y CB 0.607 39.129 38.460 0.102 0.000 1.294 86 Y HN 0.050 nan 8.280 nan 0.000 0.525 87 T N 3.526 118.409 114.554 0.550 0.000 2.792 87 T HA 0.423 4.775 4.350 0.003 0.000 0.280 87 T C -0.080 174.859 174.700 0.398 0.000 0.990 87 T CA -0.630 61.678 62.100 0.348 0.000 0.960 87 T CB 0.487 69.486 68.868 0.218 0.000 0.939 87 T HN 0.587 nan 8.240 nan 0.000 0.439 88 I N 2.804 123.568 120.570 0.323 0.000 2.683 88 I HA 0.247 4.419 4.170 0.003 0.000 0.286 88 I C 1.518 177.726 176.117 0.150 0.000 1.175 88 I CA 1.069 62.520 61.300 0.252 0.000 1.429 88 I CB 0.356 38.478 38.000 0.204 0.000 1.371 88 I HN 1.033 nan 8.210 nan 0.000 0.569 89 G N 4.259 113.127 108.800 0.114 0.000 2.213 89 G HA2 -0.208 3.754 3.960 0.003 0.000 0.236 89 G HA3 -0.208 3.754 3.960 0.003 0.000 0.236 89 G C 0.345 175.247 174.900 0.004 0.000 0.991 89 G CA -0.083 45.048 45.100 0.052 0.000 0.629 89 G HN 0.969 nan 8.290 nan 0.000 0.517 90 A N 0.505 123.323 122.820 -0.003 0.000 2.363 90 A HA 0.689 5.011 4.320 0.003 0.000 0.270 90 A C 0.501 177.887 177.584 -0.330 0.000 1.121 90 A CA 1.000 52.918 52.037 -0.197 0.000 0.800 90 A CB 0.504 19.341 19.000 -0.272 0.000 1.052 90 A HN 0.690 nan 8.150 nan 0.000 0.493 91 T N 2.676 117.009 114.554 -0.369 0.000 2.767 91 T HA 0.509 4.861 4.350 0.003 0.000 0.288 91 T C -1.071 173.383 174.700 -0.411 0.000 0.963 91 T CA 0.414 62.354 62.100 -0.266 0.000 1.019 91 T CB 0.047 68.834 68.868 -0.136 0.000 0.923 91 T HN 0.400 nan 8.240 nan 0.000 0.468 92 Y N 1.294 121.636 120.300 0.070 0.000 2.377 92 Y HA 0.661 5.213 4.550 0.003 0.000 0.339 92 Y C 0.263 176.225 175.900 0.104 0.000 1.011 92 Y CA -1.036 57.114 58.100 0.084 0.000 1.093 92 Y CB 1.637 40.153 38.460 0.093 0.000 1.201 92 Y HN 0.779 nan 8.280 nan 0.000 0.455 93 A N 3.527 126.471 122.820 0.207 0.000 2.475 93 A HA 0.841 5.163 4.320 0.003 0.000 0.301 93 A C -2.572 175.073 177.584 0.102 0.000 1.059 93 A CA -1.782 50.325 52.037 0.117 0.000 0.710 93 A CB 0.567 19.582 19.000 0.026 0.000 1.288 93 A HN 0.585 nan 8.150 nan 0.000 0.408 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.166 63.100 0.109 0.000 0.800 94 P CB 0.000 31.754 31.700 0.090 0.000 0.726