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 1qvf_1_P DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -0.957 114.741 115.700 -0.003 0.000 2.527 2 S HA 0.328 4.798 4.470 -0.000 0.000 0.222 2 S C 0.674 175.273 174.600 -0.003 0.000 0.985 2 S CA 0.790 58.988 58.200 -0.003 0.000 0.921 2 S CB -0.277 62.921 63.200 -0.004 0.000 0.772 2 S HN 0.771 nan 8.310 nan 0.000 0.529 3 S N 0.239 115.937 115.700 -0.003 0.000 2.625 3 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 3 S C -0.860 173.739 174.600 -0.001 0.000 1.161 3 S CA -0.915 57.283 58.200 -0.003 0.000 0.820 3 S CB 1.242 64.439 63.200 -0.006 0.000 1.137 3 S HN 0.096 nan 8.310 nan 0.000 0.470 4 N N -0.128 118.573 118.700 0.001 0.000 2.497 4 N HA 0.357 5.097 4.740 -0.000 0.000 0.284 4 N C 0.163 175.680 175.510 0.011 0.000 1.459 4 N CA 0.006 53.061 53.050 0.008 0.000 0.899 4 N CB 0.520 39.014 38.487 0.010 0.000 1.316 4 N HN 0.917 nan 8.380 nan 0.000 0.500 5 G N 0.235 109.034 108.800 -0.002 0.000 2.537 5 G HA2 0.225 4.185 3.960 -0.000 0.000 0.273 5 G HA3 0.225 4.185 3.960 -0.000 0.000 0.273 5 G C -1.357 173.526 174.900 -0.029 0.000 1.189 5 G CA -0.997 44.096 45.100 -0.013 0.000 0.881 5 G HN 0.091 nan 8.290 nan 0.000 0.535 6 P HA -0.064 nan 4.420 nan 0.000 0.218 6 P C 1.492 178.646 177.300 -0.244 0.000 1.148 6 P CA 0.850 63.812 63.100 -0.230 0.000 0.822 6 P CB 0.148 31.657 31.700 -0.319 0.000 0.784 7 L N -1.106 120.027 121.223 -0.150 0.000 2.611 7 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 7 L C 1.142 177.968 176.870 -0.073 0.000 1.137 7 L CA -0.124 54.644 54.840 -0.120 0.000 0.901 7 L CB -0.677 41.322 42.059 -0.099 0.000 1.098 7 L HN 0.053 nan 8.230 nan 0.000 0.456 8 E N 1.947 122.114 120.200 -0.055 0.000 2.417 8 E HA -0.002 4.348 4.350 -0.000 0.000 0.261 8 E C 0.934 177.519 176.600 -0.026 0.000 1.000 8 E CA 0.880 57.262 56.400 -0.031 0.000 0.919 8 E CB 0.781 30.472 29.700 -0.015 0.000 0.955 8 E HN 0.389 nan 8.360 nan 0.000 0.455 9 G N 3.937 112.724 108.800 -0.022 0.000 2.198 9 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 9 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 9 G C 0.642 175.529 174.900 -0.021 0.000 1.025 9 G CA 0.947 46.036 45.100 -0.017 0.000 0.769 9 G HN 0.697 nan 8.290 nan 0.000 0.507 10 T N -3.015 111.520 114.554 -0.033 0.000 3.092 10 T HA 0.331 4.681 4.350 -0.000 0.000 0.258 10 T C 1.777 176.459 174.700 -0.031 0.000 1.031 10 T CA 0.703 62.780 62.100 -0.038 0.000 0.925 10 T CB 0.348 69.177 68.868 -0.065 0.000 1.036 10 T HN 0.385 nan 8.240 nan 0.000 0.544 11 R N 1.392 121.877 120.500 -0.025 0.000 2.112 11 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 11 R C 2.344 178.635 176.300 -0.015 0.000 1.137 11 R CA 2.329 58.417 56.100 -0.020 0.000 0.944 11 R CB -1.152 29.139 30.300 -0.015 0.000 0.857 11 R HN 0.539 nan 8.270 nan 0.000 0.435 12 G N 1.469 110.262 108.800 -0.011 0.000 2.464 12 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.214 12 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.214 12 G C 1.329 176.226 174.900 -0.005 0.000 1.218 12 G CA 1.089 46.186 45.100 -0.006 0.000 0.794 12 G HN 0.532 nan 8.290 nan 0.000 0.542 13 K N 0.224 120.622 120.400 -0.004 0.000 2.281 13 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 13 K C 1.489 178.084 176.600 -0.009 0.000 1.046 13 K CA 1.045 57.332 56.287 0.001 0.000 0.938 13 K CB -0.280 32.226 32.500 0.009 0.000 0.737 13 K HN 0.364 nan 8.250 nan 0.000 0.458 14 L N 0.806 122.015 121.223 -0.024 0.000 3.017 14 L HA 0.293 4.633 4.340 -0.000 0.000 0.255 14 L C -0.074 176.782 176.870 -0.022 0.000 1.247 14 L CA -0.468 54.350 54.840 -0.035 0.000 1.038 14 L CB 0.250 42.272 42.059 -0.062 0.000 1.380 14 L HN 0.137 nan 8.230 nan 0.000 0.548 15 K N 0.708 121.101 120.400 -0.011 0.000 2.371 15 K HA 0.376 4.696 4.320 -0.000 0.000 0.251 15 K C -0.757 175.843 176.600 0.000 0.000 0.934 15 K CA -0.588 55.695 56.287 -0.007 0.000 0.798 15 K CB 2.140 34.635 32.500 -0.008 0.000 1.204 15 K HN 0.014 nan 8.250 nan 0.000 0.427 16 N N 1.786 120.487 118.700 0.002 0.000 2.508 16 N HA 0.155 4.895 4.740 -0.000 0.000 0.285 16 N C -1.055 174.457 175.510 0.004 0.000 1.144 16 N CA -0.658 52.395 53.050 0.005 0.000 0.978 16 N CB 0.980 39.471 38.487 0.006 0.000 1.180 16 N HN 0.266 nan 8.380 nan 0.000 0.484 17 K N 1.721 122.124 120.400 0.005 0.000 2.295 17 K HA 0.132 4.452 4.320 -0.000 0.000 0.270 17 K C -1.705 174.897 176.600 0.003 0.000 1.011 17 K CA -1.531 54.758 56.287 0.004 0.000 0.953 17 K CB 0.635 33.137 32.500 0.005 0.000 0.956 17 K HN 0.274 nan 8.250 nan 0.000 0.477 18 P HA -0.226 nan 4.420 nan 0.000 0.218 18 P C 0.373 177.675 177.300 0.002 0.000 1.150 18 P CA 1.540 64.641 63.100 0.002 0.000 0.841 18 P CB 0.230 31.930 31.700 0.001 0.000 0.784 19 R N -1.089 119.413 120.500 0.003 0.000 2.240 19 R HA -0.005 4.335 4.340 -0.000 0.000 0.203 19 R C 0.849 177.152 176.300 0.004 0.000 1.011 19 R CA 0.803 56.905 56.100 0.003 0.000 1.007 19 R CB -0.165 30.137 30.300 0.003 0.000 0.911 19 R HN 0.274 nan 8.270 nan 0.000 0.468 20 D N 0.353 120.756 120.400 0.005 0.000 2.340 20 D HA -0.028 4.612 4.640 -0.000 0.000 0.217 20 D C 0.386 176.689 176.300 0.006 0.000 1.081 20 D CA 0.012 54.016 54.000 0.006 0.000 0.842 20 D CB 0.275 41.080 40.800 0.009 0.000 0.934 20 D HN 0.032 nan 8.370 nan 0.000 0.511 21 R N 1.298 121.800 120.500 0.004 0.000 2.734 21 R HA 0.293 4.633 4.340 -0.000 0.000 0.266 21 R C 0.467 176.769 176.300 0.003 0.000 1.044 21 R CA 0.910 57.012 56.100 0.003 0.000 1.128 21 R CB 0.318 30.619 30.300 0.002 0.000 1.010 21 R HN 0.200 nan 8.270 nan 0.000 0.461 22 G N 1.523 110.325 108.800 0.003 0.000 2.690 22 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 22 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 22 G C -0.650 174.252 174.900 0.003 0.000 1.277 22 G CA -0.405 44.697 45.100 0.002 0.000 0.799 22 G HN 0.680 nan 8.290 nan 0.000 0.613 23 T N 1.943 116.498 114.554 0.002 0.000 2.781 23 T HA 0.310 4.660 4.350 -0.000 0.000 0.270 23 T C 1.201 175.901 174.700 -0.000 0.000 1.022 23 T CA 1.116 63.217 62.100 0.001 0.000 1.144 23 T CB 0.189 69.057 68.868 0.001 0.000 1.039 23 T HN 1.003 nan 8.240 nan 0.000 0.494 24 S N 4.175 119.873 115.700 -0.003 0.000 2.652 24 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 24 S C -2.034 172.563 174.600 -0.005 0.000 1.243 24 S CA -1.209 56.988 58.200 -0.005 0.000 0.999 24 S CB 0.495 63.687 63.200 -0.012 0.000 0.973 24 S HN 0.509 nan 8.310 nan 0.000 0.544 25 P HA 0.225 nan 4.420 nan 0.000 0.271 25 P C -2.032 175.266 177.300 -0.003 0.000 1.216 25 P CA -1.059 62.040 63.100 -0.001 0.000 0.771 25 P CB 0.015 31.716 31.700 0.002 0.000 0.864 26 P HA -0.144 nan 4.420 nan 0.000 0.221 26 P C 1.540 178.840 177.300 0.000 0.000 1.150 26 P CA 0.746 63.845 63.100 -0.001 0.000 0.800 26 P CB 0.152 31.852 31.700 -0.000 0.000 0.787 27 Q N 1.394 121.193 119.800 -0.002 0.000 2.062 27 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 27 Q C 2.247 178.245 176.000 -0.003 0.000 0.996 27 Q CA 2.237 58.038 55.803 -0.005 0.000 0.859 27 Q CB -0.535 28.200 28.738 -0.005 0.000 0.920 27 Q HN 0.269 nan 8.270 nan 0.000 0.415 28 R N -0.907 119.598 120.500 0.008 0.000 2.276 28 R HA 0.137 4.477 4.340 -0.000 0.000 0.203 28 R C 1.616 177.942 176.300 0.043 0.000 1.017 28 R CA 0.947 57.063 56.100 0.026 0.000 1.010 28 R CB -0.218 30.105 30.300 0.040 0.000 0.900 28 R HN 0.211 nan 8.270 nan 0.000 0.469 29 A N 0.988 123.822 122.820 0.023 0.000 2.218 29 A HA 0.168 4.488 4.320 -0.000 0.000 0.209 29 A C 1.549 179.169 177.584 0.061 0.000 1.168 29 A CA 0.260 52.316 52.037 0.033 0.000 0.804 29 A CB 0.411 19.412 19.000 0.003 0.000 0.834 29 A HN 0.176 nan 8.150 nan 0.000 0.482 30 V N -0.429 119.510 119.914 0.041 0.000 3.477 30 V HA 0.079 4.198 4.120 -0.000 0.000 0.297 30 V C 0.545 176.645 176.094 0.010 0.000 1.433 30 V CA 0.046 62.368 62.300 0.036 0.000 1.052 30 V CB -0.113 31.717 31.823 0.011 0.000 0.895 30 V HN 0.512 nan 8.190 nan 0.000 0.438 31 E N 2.163 122.346 120.200 -0.030 0.000 2.508 31 E HA -0.038 4.311 4.350 -0.000 0.000 0.266 31 E C -0.026 176.416 176.600 -0.262 0.000 1.010 31 E CA 0.731 57.005 56.400 -0.210 0.000 0.955 31 E CB 0.342 29.857 29.700 -0.309 0.000 0.946 31 E HN 0.359 nan 8.360 nan 0.000 0.454 32 E N 2.926 122.894 120.200 -0.386 0.000 2.187 32 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 32 E C -0.821 175.516 176.600 -0.439 0.000 0.896 32 E CA -0.539 55.764 56.400 -0.162 0.000 0.766 32 E CB 0.954 30.638 29.700 -0.027 0.000 1.142 32 E HN 0.350 nan 8.360 nan 0.000 0.408 33 F N 0.654 120.667 119.950 0.104 0.000 2.556 33 F HA 0.348 4.875 4.527 -0.000 0.000 0.327 33 F C 0.650 176.501 175.800 0.086 0.000 1.059 33 F CA -0.862 57.096 58.000 -0.069 0.000 0.953 33 F CB 1.438 40.179 39.000 -0.431 0.000 1.227 33 F HN 0.125 nan 8.300 nan 0.000 0.478 34 D N 0.240 120.772 120.400 0.220 0.000 2.228 34 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 34 D C -1.087 175.289 176.300 0.126 0.000 0.995 34 D CA -0.473 53.620 54.000 0.156 0.000 0.903 34 D CB 1.376 42.229 40.800 0.088 0.000 1.205 34 D HN 0.361 nan 8.370 nan 0.000 0.459 35 D N 0.037 120.502 120.400 0.108 0.000 2.493 35 D HA 0.329 4.969 4.640 -0.000 0.000 0.240 35 D C 1.519 177.842 176.300 0.037 0.000 1.142 35 D CA 0.762 54.804 54.000 0.071 0.000 0.872 35 D CB 0.792 41.626 40.800 0.057 0.000 1.173 35 D HN 0.684 nan 8.370 nan 0.000 0.467 36 G N 2.149 110.957 108.800 0.012 0.000 2.259 36 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 36 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 36 G C 0.254 175.142 174.900 -0.019 0.000 1.001 36 G CA -0.353 44.745 45.100 -0.005 0.000 0.627 36 G HN 0.521 nan 8.290 nan 0.000 0.501 37 E N 1.298 121.491 120.200 -0.011 0.000 2.383 37 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 37 E C -0.033 176.506 176.600 -0.103 0.000 1.050 37 E CA -0.062 56.322 56.400 -0.027 0.000 0.896 37 E CB 0.560 30.284 29.700 0.040 0.000 0.982 37 E HN 0.042 nan 8.360 nan 0.000 0.424 38 K N 2.015 122.343 120.400 -0.121 0.000 2.227 38 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 38 K C -0.446 175.979 176.600 -0.292 0.000 1.041 38 K CA -0.424 55.748 56.287 -0.192 0.000 0.905 38 K CB 1.254 33.651 32.500 -0.172 0.000 1.068 38 K HN 0.373 nan 8.250 nan 0.000 0.470 39 V N -0.004 119.690 119.914 -0.365 0.000 2.709 39 V HA 0.448 4.568 4.120 -0.000 0.000 0.308 39 V C -0.667 175.209 176.094 -0.363 0.000 1.062 39 V CA -1.058 60.976 62.300 -0.444 0.000 0.901 39 V CB 1.434 32.886 31.823 -0.619 0.000 1.003 39 V HN 0.748 nan 8.190 nan 0.000 0.425 40 H N 3.942 122.935 119.070 -0.128 0.000 2.580 40 H HA 0.638 5.194 4.556 0.000 0.000 0.322 40 H C -0.702 174.591 175.328 -0.058 0.000 1.082 40 H CA -0.394 55.609 56.048 -0.074 0.000 1.383 40 H CB 1.516 31.265 29.762 -0.021 0.000 1.450 40 H HN 0.549 nan 8.280 nan 0.000 0.505 41 L N 3.781 125.037 121.223 0.054 0.000 2.276 41 L HA 0.311 4.651 4.340 -0.000 0.000 0.286 41 L C -0.126 176.913 176.870 0.281 0.000 1.061 41 L CA -0.143 54.727 54.840 0.050 0.000 0.807 41 L CB 0.680 42.498 42.059 -0.402 0.000 1.177 41 L HN 0.528 nan 8.230 nan 0.000 0.429 42 K N 4.133 124.802 120.400 0.449 0.000 2.651 42 K HA 0.451 4.771 4.320 -0.000 0.000 0.259 42 K C -1.075 175.727 176.600 0.337 0.000 1.017 42 K CA -0.271 56.240 56.287 0.374 0.000 0.897 42 K CB 0.665 33.289 32.500 0.207 0.000 1.262 42 K HN 0.424 nan 8.250 nan 0.000 0.460 43 I N 2.583 123.244 120.570 0.153 0.000 2.752 43 I HA 0.012 4.182 4.170 -0.000 0.000 0.287 43 I C 0.310 176.537 176.117 0.183 0.000 1.188 43 I CA 0.301 61.590 61.300 -0.019 0.000 1.427 43 I CB 0.508 38.280 38.000 -0.380 0.000 1.365 43 I HN 0.614 nan 8.210 nan 0.000 0.585 44 D N 8.606 129.238 120.400 0.387 0.000 2.359 44 D HA 0.218 4.858 4.640 -0.000 0.000 0.230 44 D C -1.749 174.622 176.300 0.117 0.000 1.118 44 D CA -2.246 51.850 54.000 0.160 0.000 0.844 44 D CB 1.790 42.611 40.800 0.035 0.000 1.059 44 D HN 0.152 nan 8.370 nan 0.000 0.493 45 P HA -0.116 nan 4.420 nan 0.000 0.217 45 P C 1.011 178.327 177.300 0.027 0.000 1.148 45 P CA 1.005 64.120 63.100 0.024 0.000 0.828 45 P CB 0.379 32.086 31.700 0.011 0.000 0.783 46 S N -1.520 114.197 115.700 0.029 0.000 2.461 46 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 46 S C 0.856 175.471 174.600 0.026 0.000 1.005 46 S CA 0.441 58.652 58.200 0.019 0.000 0.942 46 S CB -0.233 62.973 63.200 0.010 0.000 0.776 46 S HN -0.060 nan 8.310 nan 0.000 0.514 47 V N 3.617 123.561 119.914 0.050 0.000 2.318 47 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 47 V C -1.797 174.378 176.094 0.134 0.000 1.030 47 V CA -1.621 60.716 62.300 0.062 0.000 0.844 47 V CB 1.018 32.820 31.823 -0.035 0.000 1.015 47 V HN 0.115 nan 8.190 nan 0.000 0.460 48 P HA -0.067 nan 4.420 nan 0.000 0.215 48 P C 0.433 177.768 177.300 0.058 0.000 1.157 48 P CA 1.116 64.243 63.100 0.045 0.000 0.863 48 P CB 0.218 31.932 31.700 0.024 0.000 0.787 49 N N -1.264 117.494 118.700 0.096 0.000 2.413 49 N HA 0.267 5.007 4.740 -0.000 0.000 0.266 49 N C 1.323 176.956 175.510 0.205 0.000 1.238 49 N CA 0.585 53.697 53.050 0.103 0.000 0.972 49 N CB -0.282 38.253 38.487 0.079 0.000 1.210 49 N HN 0.128 nan 8.380 nan 0.000 0.547 50 G N -0.223 108.665 108.800 0.147 0.000 2.166 50 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 50 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 50 G C 0.267 175.235 174.900 0.114 0.000 0.986 50 G CA 0.353 45.579 45.100 0.209 0.000 0.683 50 G HN 0.537 nan 8.290 nan 0.000 0.527 51 R N -0.772 119.644 120.500 -0.140 0.000 2.726 51 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 51 R C 0.568 176.754 176.300 -0.190 0.000 1.097 51 R CA 0.528 56.336 56.100 -0.487 0.000 1.198 51 R CB 0.209 30.209 30.300 -0.500 0.000 1.114 51 R HN 0.491 nan 8.270 nan 0.000 0.550 52 F N -2.744 117.156 119.950 -0.083 0.000 2.664 52 F HA 0.324 4.851 4.527 -0.000 0.000 0.329 52 F C -0.013 175.840 175.800 0.088 0.000 1.090 52 F CA -1.479 56.566 58.000 0.075 0.000 0.978 52 F CB 0.328 39.421 39.000 0.154 0.000 1.378 52 F HN 0.289 nan 8.300 nan 0.000 0.495 53 H N 2.525 121.828 119.070 0.388 0.000 3.046 53 H HA 0.172 4.728 4.556 -0.000 0.000 0.303 53 H C -1.927 173.432 175.328 0.052 0.000 1.002 53 H CA -1.478 54.619 56.048 0.081 0.000 1.460 53 H CB 1.439 31.153 29.762 -0.079 0.000 1.493 53 H HN 0.316 nan 8.280 nan 0.000 0.559 54 P HA -0.210 nan 4.420 nan 0.000 0.219 54 P C 1.374 178.742 177.300 0.113 0.000 1.151 54 P CA 1.641 64.743 63.100 0.004 0.000 0.850 54 P CB 0.096 31.707 31.700 -0.148 0.000 0.784 55 R N -2.083 118.480 120.500 0.106 0.000 2.200 55 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 55 R C 1.152 177.381 176.300 -0.118 0.000 1.127 55 R CA 0.973 56.981 56.100 -0.153 0.000 0.989 55 R CB -0.498 29.504 30.300 -0.498 0.000 0.869 55 R HN 0.269 nan 8.270 nan 0.000 0.459 56 F N 0.167 120.251 119.950 0.224 0.000 2.765 56 F HA 0.150 4.677 4.527 0.000 0.000 0.302 56 F C 0.376 176.219 175.800 0.072 0.000 1.111 56 F CA -1.073 56.960 58.000 0.056 0.000 1.359 56 F CB -0.336 38.594 39.000 -0.116 0.000 1.097 56 F HN -0.238 nan 8.300 nan 0.000 0.577 57 D N 0.237 120.889 120.400 0.420 0.000 2.493 57 D HA 0.342 4.982 4.640 -0.000 0.000 0.240 57 D C 1.373 177.789 176.300 0.192 0.000 1.142 57 D CA 1.692 55.917 54.000 0.375 0.000 0.872 57 D CB 0.700 41.657 40.800 0.262 0.000 1.173 57 D HN 0.425 nan 8.370 nan 0.000 0.467 58 G N 2.464 111.353 108.800 0.147 0.000 2.213 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 58 G C 0.486 175.425 174.900 0.064 0.000 0.991 58 G CA -0.219 44.931 45.100 0.085 0.000 0.629 58 G HN 0.515 nan 8.290 nan 0.000 0.517 59 Q N 0.673 120.498 119.800 0.041 0.000 2.454 59 Q HA 0.503 4.843 4.340 -0.000 0.000 0.247 59 Q C -0.247 175.749 176.000 -0.007 0.000 1.028 59 Q CA 0.825 56.625 55.803 -0.006 0.000 0.910 59 Q CB 0.826 29.513 28.738 -0.085 0.000 1.276 59 Q HN 0.269 nan 8.270 nan 0.000 0.489 60 T N 1.267 115.808 114.554 -0.021 0.000 2.963 60 T HA 0.525 4.875 4.350 -0.000 0.000 0.328 60 T C -0.060 174.568 174.700 -0.120 0.000 1.048 60 T CA -0.556 61.519 62.100 -0.042 0.000 1.033 60 T CB 1.102 69.987 68.868 0.029 0.000 1.010 60 T HN 0.636 nan 8.240 nan 0.000 0.469 61 G N 1.447 110.141 108.800 -0.175 0.000 2.753 61 G HA2 0.666 4.626 3.960 -0.000 0.000 0.285 61 G HA3 0.666 4.626 3.960 -0.000 0.000 0.285 61 G C -0.775 174.021 174.900 -0.174 0.000 1.344 61 G CA -0.612 44.383 45.100 -0.176 0.000 1.050 61 G HN 0.509 nan 8.290 nan 0.000 0.532 62 T N 0.334 114.801 114.554 -0.145 0.000 2.786 62 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 62 T C -0.023 174.611 174.700 -0.109 0.000 0.992 62 T CA -0.242 61.785 62.100 -0.122 0.000 0.954 62 T CB 1.617 70.434 68.868 -0.085 0.000 0.934 62 T HN 0.305 nan 8.240 nan 0.000 0.440 63 V N 4.399 124.243 119.914 -0.116 0.000 2.529 63 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 63 V C 0.487 176.584 176.094 0.005 0.000 1.028 63 V CA 0.410 62.673 62.300 -0.062 0.000 1.074 63 V CB 0.345 32.128 31.823 -0.067 0.000 0.958 63 V HN 0.802 nan 8.190 nan 0.000 0.481 64 E N 4.347 124.565 120.200 0.031 0.000 3.386 64 E HA 0.470 4.820 4.350 -0.000 0.000 0.236 64 E C 0.338 176.970 176.600 0.053 0.000 1.227 64 E CA 0.371 56.790 56.400 0.031 0.000 0.970 64 E CB 1.262 30.962 29.700 0.001 0.000 1.343 64 E HN 1.002 nan 8.360 nan 0.000 0.397 65 G N 2.295 111.148 108.800 0.088 0.000 2.710 65 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.668 65 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.668 65 G C -0.560 174.390 174.900 0.085 0.000 1.320 65 G CA -0.369 44.775 45.100 0.073 0.000 0.860 65 G HN 0.352 nan 8.290 nan 0.000 0.538 66 K N -1.365 119.040 120.400 0.008 0.000 2.495 66 K HA 0.813 5.133 4.320 -0.000 0.000 0.268 66 K C -0.689 175.878 176.600 -0.055 0.000 1.008 66 K CA -1.078 55.170 56.287 -0.064 0.000 0.882 66 K CB 2.106 34.437 32.500 -0.281 0.000 1.443 66 K HN 0.702 nan 8.250 nan 0.000 0.447 67 Q N 0.522 120.286 119.800 -0.060 0.000 2.397 67 Q HA 0.393 4.733 4.340 -0.000 0.000 0.260 67 Q C -0.126 175.848 176.000 -0.042 0.000 1.002 67 Q CA 0.317 56.100 55.803 -0.033 0.000 0.716 67 Q CB 1.225 29.962 28.738 -0.003 0.000 1.258 67 Q HN 0.980 nan 8.270 nan 0.000 0.477 68 G N 3.191 111.963 108.800 -0.047 0.000 2.527 68 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 68 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 68 G C 0.121 174.972 174.900 -0.082 0.000 1.175 68 G CA 0.230 45.304 45.100 -0.043 0.000 0.962 68 G HN 0.669 nan 8.290 nan 0.000 0.560 69 D N 1.490 121.850 120.400 -0.067 0.000 2.333 69 D HA 0.395 5.035 4.640 -0.000 0.000 0.208 69 D C 1.660 177.874 176.300 -0.145 0.000 0.984 69 D CA 1.065 55.004 54.000 -0.101 0.000 0.873 69 D CB -0.167 40.613 40.800 -0.034 0.000 0.935 69 D HN 0.856 nan 8.370 nan 0.000 0.521 70 A N 0.213 122.995 122.820 -0.063 0.000 2.386 70 A HA 0.304 4.624 4.320 -0.000 0.000 0.248 70 A C -0.526 177.015 177.584 -0.071 0.000 1.082 70 A CA -0.059 51.986 52.037 0.013 0.000 0.789 70 A CB 0.155 19.199 19.000 0.073 0.000 1.025 70 A HN -0.002 nan 8.150 nan 0.000 0.490 71 Y N 0.078 120.425 120.300 0.079 0.000 2.453 71 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 71 Y C 0.626 176.540 175.900 0.024 0.000 1.186 71 Y CA -0.124 58.008 58.100 0.053 0.000 1.200 71 Y CB 1.593 40.080 38.460 0.045 0.000 1.247 71 Y HN 0.509 nan 8.280 nan 0.000 0.482 72 K N 2.030 122.536 120.400 0.176 0.000 2.389 72 K HA 0.491 4.811 4.320 -0.000 0.000 0.261 72 K C -1.560 175.065 176.600 0.041 0.000 1.014 72 K CA -0.482 55.851 56.287 0.076 0.000 0.920 72 K CB 1.307 33.833 32.500 0.043 0.000 1.149 72 K HN 0.310 nan 8.250 nan 0.000 0.444 73 V N 2.962 122.865 119.914 -0.018 0.000 2.435 73 V HA 0.169 4.289 4.120 -0.000 0.000 0.290 73 V C -0.222 175.796 176.094 -0.126 0.000 1.030 73 V CA -0.920 61.325 62.300 -0.091 0.000 0.881 73 V CB 1.573 33.303 31.823 -0.155 0.000 0.983 73 V HN 0.623 nan 8.190 nan 0.000 0.445 74 D N 4.960 125.289 120.400 -0.118 0.000 2.249 74 D HA 0.597 5.237 4.640 -0.000 0.000 0.246 74 D C -0.047 176.158 176.300 -0.159 0.000 1.114 74 D CA 0.154 54.078 54.000 -0.126 0.000 0.854 74 D CB 1.880 42.627 40.800 -0.088 0.000 1.132 74 D HN 0.592 nan 8.370 nan 0.000 0.461 75 I N -2.079 118.373 120.570 -0.198 0.000 3.322 75 I HA 0.676 4.846 4.170 -0.000 0.000 0.313 75 I C -1.026 174.988 176.117 -0.171 0.000 1.129 75 I CA -1.146 60.031 61.300 -0.206 0.000 0.963 75 I CB 2.090 39.908 38.000 -0.304 0.000 1.273 75 I HN -0.063 nan 8.210 nan 0.000 0.473 76 V N 1.879 121.712 119.914 -0.136 0.000 2.409 76 V HA 0.299 4.419 4.120 -0.000 0.000 0.290 76 V C -1.149 174.904 176.094 -0.070 0.000 1.017 76 V CA -0.198 62.046 62.300 -0.092 0.000 0.841 76 V CB 1.188 32.975 31.823 -0.060 0.000 1.003 76 V HN 0.735 nan 8.190 nan 0.000 0.426 77 D N 4.128 124.493 120.400 -0.058 0.000 2.365 77 D HA 0.505 5.145 4.640 -0.000 0.000 0.237 77 D C 1.028 177.340 176.300 0.019 0.000 1.190 77 D CA 1.600 55.609 54.000 0.016 0.000 0.867 77 D CB 1.127 41.970 40.800 0.073 0.000 1.050 77 D HN 0.786 nan 8.370 nan 0.000 0.491 78 G N 3.968 112.781 108.800 0.021 0.000 2.675 78 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.312 78 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.312 78 G C 0.927 175.827 174.900 0.000 0.000 1.186 78 G CA 0.438 45.546 45.100 0.013 0.000 0.965 78 G HN 0.870 nan 8.290 nan 0.000 0.548 79 G N 0.382 109.181 108.800 -0.002 0.000 3.228 79 G HA2 0.482 4.442 3.960 -0.000 0.000 0.245 79 G HA3 0.482 4.442 3.960 -0.000 0.000 0.245 79 G C 0.461 175.353 174.900 -0.014 0.000 1.051 79 G CA 1.108 46.203 45.100 -0.008 0.000 0.809 79 G HN 0.687 nan 8.290 nan 0.000 0.531 80 K N 1.223 121.615 120.400 -0.013 0.000 2.156 80 K HA 0.352 4.672 4.320 -0.000 0.000 0.271 80 K C -0.645 175.931 176.600 -0.040 0.000 0.995 80 K CA -0.472 55.803 56.287 -0.020 0.000 0.890 80 K CB 1.229 33.723 32.500 -0.010 0.000 1.073 80 K HN 0.051 nan 8.250 nan 0.000 0.454 81 E N 3.159 123.333 120.200 -0.044 0.000 2.289 81 E HA 0.113 4.463 4.350 -0.000 0.000 0.278 81 E C -1.038 175.515 176.600 -0.079 0.000 1.032 81 E CA 0.065 56.427 56.400 -0.063 0.000 0.854 81 E CB 0.869 30.539 29.700 -0.049 0.000 1.046 81 E HN 0.338 nan 8.360 nan 0.000 0.409 82 K N 1.761 122.086 120.400 -0.125 0.000 2.477 82 K HA 0.411 4.731 4.320 -0.000 0.000 0.255 82 K C -1.233 175.265 176.600 -0.170 0.000 0.952 82 K CA -0.824 55.373 56.287 -0.151 0.000 0.826 82 K CB 2.352 34.715 32.500 -0.230 0.000 1.331 82 K HN 0.308 nan 8.250 nan 0.000 0.437 83 T N 2.052 116.527 114.554 -0.132 0.000 2.792 83 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 83 T C -0.294 174.340 174.700 -0.110 0.000 0.990 83 T CA -0.552 61.483 62.100 -0.110 0.000 0.960 83 T CB 0.439 69.273 68.868 -0.056 0.000 0.939 83 T HN 0.308 nan 8.240 nan 0.000 0.439 84 I N 3.943 124.436 120.570 -0.129 0.000 2.404 84 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 84 I C -0.339 175.783 176.117 0.007 0.000 0.992 84 I CA -1.078 60.171 61.300 -0.085 0.000 1.149 84 I CB 1.628 39.502 38.000 -0.211 0.000 1.315 84 I HN 0.365 nan 8.210 nan 0.000 0.446 85 I N 7.239 127.855 120.570 0.075 0.000 2.291 85 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 85 I C -0.106 176.116 176.117 0.174 0.000 1.064 85 I CA -0.172 61.193 61.300 0.107 0.000 1.269 85 I CB 0.920 38.976 38.000 0.094 0.000 1.418 85 I HN 0.240 nan 8.210 nan 0.000 0.485 86 V N 6.617 126.653 119.914 0.204 0.000 3.012 86 V HA 0.607 4.727 4.120 -0.000 0.000 0.307 86 V C 0.045 176.335 176.094 0.326 0.000 1.166 86 V CA -0.350 62.126 62.300 0.294 0.000 0.974 86 V CB 2.635 34.674 31.823 0.360 0.000 1.040 86 V HN 0.888 nan 8.190 nan 0.000 0.428 87 T N 3.041 117.811 114.554 0.360 0.000 2.902 87 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 87 T C 1.310 176.223 174.700 0.354 0.000 0.992 87 T CA 0.130 62.440 62.100 0.351 0.000 1.015 87 T CB 1.577 70.602 68.868 0.263 0.000 1.044 87 T HN 1.457 nan 8.240 nan 0.000 0.520 88 A N 1.064 124.113 122.820 0.381 0.000 1.940 88 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 88 A C 2.629 180.320 177.584 0.179 0.000 1.176 88 A CA 1.840 54.095 52.037 0.363 0.000 0.631 88 A CB -1.599 17.655 19.000 0.423 0.000 0.814 88 A HN 1.329 nan 8.150 nan 0.000 0.446 89 A N -1.115 121.722 122.820 0.029 0.000 2.042 89 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 89 A C 1.640 179.036 177.584 -0.315 0.000 1.167 89 A CA 1.672 53.587 52.037 -0.203 0.000 0.649 89 A CB -0.752 18.009 19.000 -0.398 0.000 0.809 89 A HN 0.720 nan 8.150 nan 0.000 0.457 90 H N -1.882 117.277 119.070 0.148 0.000 2.528 90 H HA 0.473 5.029 4.556 -0.000 0.000 0.282 90 H C -0.377 175.064 175.328 0.188 0.000 1.097 90 H CA -0.119 56.031 56.048 0.170 0.000 1.121 90 H CB -0.012 29.868 29.762 0.197 0.000 1.590 90 H HN 0.318 nan 8.280 nan 0.000 0.553 91 L N 1.150 122.478 121.223 0.173 0.000 2.323 91 L HA 0.585 4.925 4.340 -0.000 0.000 0.265 91 L C -0.125 176.792 176.870 0.078 0.000 1.012 91 L CA -1.054 53.799 54.840 0.021 0.000 0.820 91 L CB 2.105 43.983 42.059 -0.301 0.000 1.334 91 L HN -0.087 nan 8.230 nan 0.000 0.427 92 R N 1.269 121.786 120.500 0.028 0.000 2.651 92 R HA 0.449 4.789 4.340 -0.000 0.000 0.278 92 R C -1.029 175.314 176.300 0.072 0.000 1.010 92 R CA -0.944 55.244 56.100 0.148 0.000 0.896 92 R CB 2.223 32.641 30.300 0.197 0.000 1.211 92 R HN 0.574 nan 8.270 nan 0.000 0.456 93 R N 1.559 122.175 120.500 0.193 0.000 2.489 93 R HA 0.030 4.370 4.340 -0.000 0.000 0.287 93 R C 0.391 176.684 176.300 -0.012 0.000 1.053 93 R CA 0.039 56.202 56.100 0.106 0.000 1.036 93 R CB 0.775 31.176 30.300 0.169 0.000 0.966 93 R HN 0.495 nan 8.270 nan 0.000 0.432 94 Q N 2.698 122.380 119.800 -0.198 0.000 2.373 94 Q HA 0.009 4.349 4.340 -0.000 0.000 0.255 94 Q C -0.605 175.394 176.000 -0.002 0.000 0.980 94 Q CA -0.013 55.655 55.803 -0.225 0.000 0.882 94 Q CB 0.702 29.211 28.738 -0.382 0.000 1.249 94 Q HN 0.530 nan 8.270 nan 0.000 0.438 95 E N 0.000 120.255 120.200 0.092 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.440 56.400 0.066 0.000 0.976 95 E CB 0.000 29.719 29.700 0.031 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440