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 2wh2_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.321 176.300 0.035 0.000 0.893 2 R CA 0.000 56.122 56.100 0.037 0.000 0.921 2 R CB 0.000 30.317 30.300 0.028 0.000 0.687 3 V N 2.383 122.316 119.914 0.031 0.000 1.531 3 V HA -0.435 3.685 4.120 -0.000 0.000 0.035 3 V C 0.902 177.012 176.094 0.026 0.000 1.135 3 V CA 2.571 64.884 62.300 0.022 0.000 1.980 3 V CB -1.336 30.494 31.823 0.012 0.000 1.692 3 V HN 0.713 nan 8.190 nan 0.000 0.821 4 K N -0.913 119.514 120.400 0.046 0.000 2.646 4 K HA 0.506 4.826 4.320 -0.000 0.000 0.206 4 K C -0.038 176.641 176.600 0.131 0.000 1.069 4 K CA -0.226 56.094 56.287 0.056 0.000 1.067 4 K CB 0.333 32.854 32.500 0.035 0.000 0.807 4 K HN 0.333 nan 8.250 nan 0.000 0.482 5 M N 3.246 122.935 119.600 0.148 0.000 2.239 5 M HA 0.134 4.614 4.480 -0.000 0.000 0.348 5 M C -0.046 176.448 176.300 0.323 0.000 1.239 5 M CA 0.474 55.902 55.300 0.213 0.000 1.114 5 M CB -0.186 32.483 32.600 0.115 0.000 1.641 5 M HN 0.552 nan 8.290 nan 0.000 0.453 6 H N 0.336 119.438 119.070 0.052 0.000 3.017 6 H HA 0.348 4.904 4.556 -0.000 0.000 0.346 6 H C 0.497 175.821 175.328 -0.007 0.000 1.286 6 H CA -0.845 55.233 56.048 0.050 0.000 1.120 6 H CB -0.242 29.550 29.762 0.050 0.000 1.860 6 H HN 0.380 nan 8.280 nan 0.000 0.542 7 V N 0.246 120.173 119.914 0.022 0.000 2.256 7 V HA -0.398 3.722 4.120 -0.000 0.000 0.256 7 V C 0.684 176.688 176.094 -0.149 0.000 1.060 7 V CA 2.525 64.791 62.300 -0.056 0.000 1.081 7 V CB -1.478 30.341 31.823 -0.008 0.000 0.709 7 V HN 0.704 nan 8.190 nan 0.000 0.471 8 K N 1.077 121.336 120.400 -0.235 0.000 2.416 8 K HA 0.653 4.973 4.320 -0.000 0.000 0.244 8 K C 0.201 176.637 176.600 -0.274 0.000 1.044 8 K CA -0.521 55.641 56.287 -0.208 0.000 0.972 8 K CB 0.783 33.195 32.500 -0.147 0.000 1.286 8 K HN 0.693 nan 8.250 nan 0.000 0.500 9 K N -1.981 118.314 120.400 -0.175 0.000 1.801 9 K HA 0.304 4.624 4.320 -0.000 0.000 0.309 9 K C 0.931 177.473 176.600 -0.096 0.000 0.932 9 K CA -0.409 55.789 56.287 -0.147 0.000 0.487 9 K CB -0.284 32.147 32.500 -0.114 0.000 3.409 9 K HN 0.482 nan 8.250 nan 0.000 1.215 10 G N 1.776 110.534 108.800 -0.069 0.000 3.233 10 G HA2 0.090 4.050 3.960 -0.000 0.000 0.227 10 G HA3 0.090 4.050 3.960 -0.000 0.000 0.227 10 G C -0.129 174.745 174.900 -0.044 0.000 1.175 10 G CA 0.359 45.428 45.100 -0.051 0.000 0.781 10 G HN 0.629 nan 8.290 nan 0.000 0.542 11 D N -0.229 120.141 120.400 -0.048 0.000 2.376 11 D HA 0.362 5.002 4.640 -0.000 0.000 0.281 11 D C -0.002 176.278 176.300 -0.034 0.000 1.215 11 D CA -0.284 53.693 54.000 -0.038 0.000 1.062 11 D CB -0.156 40.621 40.800 -0.038 0.000 1.124 11 D HN -0.168 nan 8.370 nan 0.000 0.550 12 T N -0.667 113.871 114.554 -0.027 0.000 2.794 12 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 12 T C -0.291 174.397 174.700 -0.020 0.000 0.987 12 T CA -0.674 61.414 62.100 -0.020 0.000 0.993 12 T CB 0.953 69.813 68.868 -0.013 0.000 0.939 12 T HN 0.463 nan 8.240 nan 0.000 0.449 13 V N 1.668 121.572 119.914 -0.017 0.000 3.141 13 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 13 V C -1.233 174.860 176.094 -0.001 0.000 1.157 13 V CA -1.325 60.967 62.300 -0.013 0.000 1.041 13 V CB 1.900 33.710 31.823 -0.021 0.000 1.071 13 V HN 0.661 nan 8.190 nan 0.000 0.441 14 L N 1.901 123.128 121.223 0.006 0.000 2.322 14 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 14 L C -0.355 176.530 176.870 0.025 0.000 1.014 14 L CA -0.260 54.590 54.840 0.016 0.000 0.815 14 L CB 1.677 43.746 42.059 0.017 0.000 1.247 14 L HN 0.687 nan 8.230 nan 0.000 0.421 15 V N 4.815 124.750 119.914 0.036 0.000 2.732 15 V HA 0.628 4.748 4.120 -0.000 0.000 0.297 15 V C 0.853 176.979 176.094 0.053 0.000 1.060 15 V CA 0.635 62.965 62.300 0.050 0.000 1.038 15 V CB 1.390 33.256 31.823 0.072 0.000 1.003 15 V HN 1.015 nan 8.190 nan 0.000 0.481 16 A N 2.622 125.477 122.820 0.058 0.000 2.674 16 A HA 0.299 4.619 4.320 -0.000 0.000 0.274 16 A C 1.363 178.983 177.584 0.061 0.000 1.065 16 A CA 0.504 52.573 52.037 0.053 0.000 0.978 16 A CB -0.021 19.007 19.000 0.046 0.000 1.242 16 A HN 0.925 nan 8.150 nan 0.000 0.583 17 S N 0.222 115.968 115.700 0.075 0.000 2.173 17 S HA 0.292 4.762 4.470 -0.000 0.000 0.242 17 S C 1.384 176.030 174.600 0.077 0.000 1.408 17 S CA 1.281 59.531 58.200 0.082 0.000 2.463 17 S CB -0.835 62.424 63.200 0.099 0.000 0.355 17 S HN 1.090 nan 8.310 nan 0.000 0.349 18 G N 0.076 108.935 108.800 0.098 0.000 2.665 18 G HA2 0.294 4.254 3.960 -0.000 0.000 0.204 18 G HA3 0.294 4.254 3.960 -0.000 0.000 0.204 18 G C 0.867 175.823 174.900 0.094 0.000 1.883 18 G CA 0.285 45.435 45.100 0.083 0.000 0.734 18 G HN 0.645 nan 8.290 nan 0.000 0.811 19 K N -0.671 119.801 120.400 0.120 0.000 2.107 19 K HA -0.179 4.141 4.320 -0.000 0.000 0.211 19 K C 1.816 178.388 176.600 -0.047 0.000 1.049 19 K CA 1.859 58.177 56.287 0.051 0.000 0.927 19 K CB -0.331 32.238 32.500 0.116 0.000 0.714 19 K HN 0.396 nan 8.250 nan 0.000 0.452 20 Y N 0.841 121.150 120.300 0.016 0.000 2.461 20 Y HA 0.140 4.690 4.550 -0.000 0.000 0.277 20 Y C 0.080 175.989 175.900 0.014 0.000 1.182 20 Y CA -0.386 57.723 58.100 0.014 0.000 1.276 20 Y CB -0.060 38.409 38.460 0.015 0.000 1.087 20 Y HN -0.023 nan 8.280 nan 0.000 0.519 21 K N 1.103 121.578 120.400 0.125 0.000 2.548 21 K HA 0.123 4.443 4.320 -0.000 0.000 0.277 21 K C 1.292 177.925 176.600 0.056 0.000 1.001 21 K CA 1.460 57.794 56.287 0.079 0.000 1.102 21 K CB -0.262 32.268 32.500 0.050 0.000 0.848 21 K HN 0.507 nan 8.250 nan 0.000 0.487 22 G N 3.714 112.547 108.800 0.054 0.000 2.399 22 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 22 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 22 G C -0.134 174.792 174.900 0.043 0.000 1.096 22 G CA 0.125 45.248 45.100 0.039 0.000 0.650 22 G HN 0.693 nan 8.290 nan 0.000 0.512 23 R N 0.607 121.145 120.500 0.063 0.000 2.623 23 R HA 0.423 4.763 4.340 -0.000 0.000 0.271 23 R C 0.078 176.411 176.300 0.054 0.000 1.043 23 R CA 0.123 56.263 56.100 0.065 0.000 1.083 23 R CB 1.106 31.470 30.300 0.107 0.000 0.974 23 R HN 0.163 nan 8.270 nan 0.000 0.436 24 V N 1.755 121.692 119.914 0.039 0.000 2.612 24 V HA 0.655 4.775 4.120 -0.000 0.000 0.301 24 V C 0.719 176.827 176.094 0.024 0.000 1.046 24 V CA -0.171 62.145 62.300 0.026 0.000 0.946 24 V CB 1.866 33.699 31.823 0.018 0.000 1.003 24 V HN 0.996 nan 8.190 nan 0.000 0.459 25 G N 2.355 111.163 108.800 0.013 0.000 2.695 25 G HA2 0.500 4.460 3.960 -0.000 0.000 0.290 25 G HA3 0.500 4.460 3.960 -0.000 0.000 0.290 25 G C -0.892 174.005 174.900 -0.004 0.000 1.410 25 G CA -0.559 44.544 45.100 0.007 0.000 0.844 25 G HN 0.624 nan 8.290 nan 0.000 0.478 26 K N -0.789 119.606 120.400 -0.008 0.000 3.015 26 K HA 0.445 4.765 4.320 -0.000 0.000 0.340 26 K C 0.640 177.226 176.600 -0.022 0.000 1.002 26 K CA -0.410 55.869 56.287 -0.013 0.000 1.190 26 K CB 0.069 32.562 32.500 -0.012 0.000 1.241 26 K HN 0.226 nan 8.250 nan 0.000 0.507 27 V N 2.479 122.378 119.914 -0.025 0.000 2.788 27 V HA -0.061 4.059 4.120 -0.000 0.000 0.307 27 V C 0.933 177.004 176.094 -0.037 0.000 1.069 27 V CA 0.506 62.786 62.300 -0.033 0.000 1.173 27 V CB 0.533 32.338 31.823 -0.031 0.000 0.925 27 V HN 0.782 nan 8.190 nan 0.000 0.492 28 K N 1.568 121.940 120.400 -0.047 0.000 2.514 28 K HA 0.195 4.515 4.320 -0.000 0.000 0.207 28 K C -0.048 176.521 176.600 -0.052 0.000 1.035 28 K CA -0.557 55.699 56.287 -0.052 0.000 1.113 28 K CB 0.178 32.642 32.500 -0.060 0.000 0.846 28 K HN 0.616 nan 8.250 nan 0.000 0.491 29 E N 1.442 121.614 120.200 -0.046 0.000 1.757 29 E HA -0.187 4.163 4.350 -0.000 0.000 0.182 29 E C -0.015 176.562 176.600 -0.039 0.000 1.337 29 E CA 0.445 56.821 56.400 -0.039 0.000 0.563 29 E CB -1.635 28.045 29.700 -0.033 0.000 1.024 29 E HN 0.189 nan 8.360 nan 0.000 0.278 30 V N 2.494 122.383 119.914 -0.042 0.000 3.367 30 V HA -0.156 3.964 4.120 -0.000 0.000 0.304 30 V C 1.706 177.796 176.094 -0.006 0.000 1.131 30 V CA 0.053 62.341 62.300 -0.021 0.000 1.233 30 V CB 0.335 32.150 31.823 -0.013 0.000 1.021 30 V HN 0.477 nan 8.190 nan 0.000 0.497 31 L N 2.290 123.514 121.223 0.001 0.000 2.471 31 L HA 0.245 4.585 4.340 -0.000 0.000 0.186 31 L C -0.632 176.244 176.870 0.010 0.000 1.191 31 L CA 1.331 56.168 54.840 -0.006 0.000 0.835 31 L CB -1.941 40.105 42.059 -0.021 0.000 1.092 31 L HN 0.654 nan 8.230 nan 0.000 0.495 32 P HA 0.219 nan 4.420 nan 0.000 0.325 32 P C 0.552 177.840 177.300 -0.019 0.000 1.658 32 P CA 0.012 63.078 63.100 -0.057 0.000 1.429 32 P CB 0.517 32.129 31.700 -0.147 0.000 1.663 33 K N 1.321 121.723 120.400 0.002 0.000 2.044 33 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 33 K C 1.463 178.081 176.600 0.031 0.000 1.049 33 K CA 1.489 57.784 56.287 0.014 0.000 0.927 33 K CB -0.346 32.160 32.500 0.009 0.000 0.713 33 K HN 0.235 nan 8.250 nan 0.000 0.443 34 K N -0.088 120.329 120.400 0.028 0.000 2.459 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.193 34 K C -0.365 176.295 176.600 0.101 0.000 1.030 34 K CA 0.044 56.361 56.287 0.049 0.000 1.026 34 K CB -0.202 32.315 32.500 0.028 0.000 0.809 34 K HN 0.144 nan 8.250 nan 0.000 0.504 35 Y N 0.119 120.349 120.300 -0.117 0.000 3.057 35 Y HA -0.370 4.180 4.550 -0.000 0.000 0.192 35 Y C -0.553 175.223 175.900 -0.205 0.000 1.448 35 Y CA 0.149 58.116 58.100 -0.222 0.000 1.065 35 Y CB -1.393 36.923 38.460 -0.239 0.000 1.369 35 Y HN 0.232 nan 8.280 nan 0.000 0.460 36 A N 0.208 122.879 122.820 -0.249 0.000 2.507 36 A HA 0.964 5.284 4.320 -0.000 0.000 0.284 36 A C -0.131 177.362 177.584 -0.152 0.000 1.281 36 A CA -0.177 51.746 52.037 -0.189 0.000 0.744 36 A CB 1.154 20.114 19.000 -0.066 0.000 1.332 36 A HN 1.203 nan 8.150 nan 0.000 0.454 37 V N -3.926 115.925 119.914 -0.105 0.000 4.504 37 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 37 V C 0.177 176.232 176.094 -0.064 0.000 1.446 37 V CA -0.393 61.857 62.300 -0.082 0.000 0.890 37 V CB 0.816 32.587 31.823 -0.086 0.000 1.281 37 V HN 0.827 nan 8.190 nan 0.000 0.461 38 I N -2.271 118.262 120.570 -0.062 0.000 4.272 38 I HA 0.238 4.408 4.170 -0.000 0.000 0.283 38 I C 1.281 177.360 176.117 -0.065 0.000 1.104 38 I CA 1.383 62.646 61.300 -0.061 0.000 1.336 38 I CB 0.962 38.932 38.000 -0.050 0.000 1.833 38 I HN 0.676 nan 8.210 nan 0.000 0.429 39 V N 2.512 122.395 119.914 -0.051 0.000 0.690 39 V HA -0.370 3.750 4.120 -0.000 0.000 0.092 39 V C 0.981 177.052 176.094 -0.038 0.000 0.775 39 V CA 2.288 64.564 62.300 -0.041 0.000 3.098 39 V CB -1.023 30.778 31.823 -0.038 0.000 0.186 39 V HN 0.550 nan 8.190 nan 0.000 0.077 40 E N 0.624 120.804 120.200 -0.033 0.000 2.743 40 E HA 0.328 4.678 4.350 -0.000 0.000 0.222 40 E C 0.438 177.022 176.600 -0.026 0.000 0.959 40 E CA 0.790 57.180 56.400 -0.017 0.000 1.198 40 E CB 0.915 30.624 29.700 0.014 0.000 1.100 40 E HN 0.900 nan 8.360 nan 0.000 0.518 41 G N 0.497 109.230 108.800 -0.111 0.000 2.510 41 G HA2 0.356 4.316 3.960 -0.000 0.000 0.280 41 G HA3 0.356 4.316 3.960 -0.000 0.000 0.280 41 G C 0.220 174.678 174.900 -0.738 0.000 1.386 41 G CA -0.320 44.564 45.100 -0.361 0.000 1.047 41 G HN -0.040 nan 8.290 nan 0.000 0.527 42 V N 0.243 119.117 119.914 -1.735 0.000 5.791 42 V HA -0.210 3.910 4.120 -0.000 0.000 0.239 42 V C -0.642 175.227 176.094 -0.374 0.000 0.714 42 V CA 0.741 62.456 62.300 -0.975 0.000 0.851 42 V CB -1.765 29.783 31.823 -0.459 0.000 0.957 42 V HN 0.720 nan 8.190 nan 0.000 0.419 43 N N 4.670 123.278 118.700 -0.153 0.000 2.342 43 N HA 0.851 5.591 4.740 -0.000 0.000 0.293 43 N C -0.575 174.966 175.510 0.051 0.000 1.026 43 N CA -0.616 52.429 53.050 -0.008 0.000 0.857 43 N CB 1.958 40.484 38.487 0.065 0.000 1.256 43 N HN 0.626 nan 8.380 nan 0.000 0.484 44 I N 0.628 121.218 120.570 0.032 0.000 2.769 44 I HA 0.416 4.586 4.170 -0.000 0.000 0.298 44 I C -0.549 175.599 176.117 0.052 0.000 1.128 44 I CA -1.326 60.004 61.300 0.051 0.000 1.031 44 I CB 2.147 40.168 38.000 0.034 0.000 1.235 44 I HN 0.019 nan 8.210 nan 0.000 0.423 45 V N 5.206 125.168 119.914 0.080 0.000 2.583 45 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 45 V C 0.567 176.699 176.094 0.064 0.000 1.051 45 V CA -0.217 62.151 62.300 0.113 0.000 1.010 45 V CB 1.137 33.078 31.823 0.196 0.000 0.988 45 V HN 0.756 nan 8.190 nan 0.000 0.478 46 K N 2.841 123.226 120.400 -0.025 0.000 4.085 46 K HA 0.400 4.720 4.320 -0.000 0.000 0.195 46 K C 0.395 176.874 176.600 -0.202 0.000 1.134 46 K CA -0.357 55.865 56.287 -0.108 0.000 1.809 46 K CB 0.126 32.534 32.500 -0.154 0.000 2.561 46 K HN 0.602 nan 8.250 nan 0.000 0.604 47 K N -0.815 119.349 120.400 -0.392 0.000 3.010 47 K HA 0.390 4.710 4.320 -0.000 0.000 0.205 47 K C -0.874 175.347 176.600 -0.633 0.000 1.704 47 K CA 0.203 56.245 56.287 -0.409 0.000 1.297 47 K CB -0.359 32.058 32.500 -0.139 0.000 2.032 47 K HN 0.533 nan 8.250 nan 0.000 0.573 48 A N 0.222 122.812 122.820 -0.383 0.000 2.433 48 A HA 0.226 4.546 4.320 -0.000 0.000 0.685 48 A C 0.424 177.928 177.584 -0.134 0.000 0.139 48 A CA 0.644 52.516 52.037 -0.275 0.000 0.035 48 A CB -1.308 17.466 19.000 -0.378 0.000 3.969 48 A HN 1.356 nan 8.150 nan 0.000 0.547 49 V N -1.384 118.495 119.914 -0.059 0.000 6.036 49 V HA 0.130 4.250 4.120 -0.000 0.000 0.981 49 V C 0.778 176.869 176.094 -0.004 0.000 2.712 49 V CA 0.775 63.069 62.300 -0.009 0.000 5.077 49 V CB -2.363 29.462 31.823 0.004 0.000 0.180 49 V HN 2.188 nan 8.190 nan 0.000 0.685 50 R N 0.560 121.054 120.500 -0.010 0.000 3.094 50 R HA -0.241 4.099 4.340 -0.000 0.000 0.701 50 R C 1.138 177.439 176.300 0.000 0.000 0.241 50 R CA 2.429 58.529 56.100 -0.000 0.000 2.143 50 R CB -1.052 29.262 30.300 0.025 0.000 0.669 50 R HN 0.530 nan 8.270 nan 0.000 0.682 51 V N 0.808 120.724 119.914 0.005 0.000 3.563 51 V HA 0.066 4.186 4.120 -0.000 0.000 0.299 51 V C -0.200 175.891 176.094 -0.004 0.000 1.290 51 V CA 0.899 63.199 62.300 -0.001 0.000 1.201 51 V CB -1.147 30.676 31.823 -0.001 0.000 1.045 51 V HN 0.717 nan 8.190 nan 0.000 0.425 52 S N -2.332 113.368 115.700 -0.000 0.000 3.091 52 S HA 0.039 4.508 4.470 -0.000 0.000 0.241 52 S C -3.226 171.378 174.600 0.008 0.000 0.549 52 S CA -1.115 57.084 58.200 -0.002 0.000 0.659 52 S CB -0.442 62.749 63.200 -0.015 0.000 0.828 52 S HN 0.070 nan 8.310 nan 0.000 0.660 53 P HA 0.053 nan 4.420 nan 0.000 0.208 53 P C -0.063 177.265 177.300 0.046 0.000 1.341 53 P CA 0.424 63.549 63.100 0.042 0.000 1.235 53 P CB -0.326 31.404 31.700 0.049 0.000 1.764 54 K N 3.064 123.490 120.400 0.044 0.000 2.489 54 K HA 0.005 4.325 4.320 -0.000 0.000 0.278 54 K C -0.222 176.446 176.600 0.114 0.000 1.000 54 K CA 0.232 56.490 56.287 -0.049 0.000 1.012 54 K CB -0.083 32.379 32.500 -0.063 0.000 0.903 54 K HN 0.217 nan 8.250 nan 0.000 0.485 55 Y N -0.170 120.134 120.300 0.006 0.000 2.498 55 Y HA -0.319 4.231 4.550 -0.000 0.000 0.185 55 Y C -1.700 174.208 175.900 0.013 0.000 1.692 55 Y CA -0.035 58.070 58.100 0.009 0.000 1.425 55 Y CB -1.474 36.991 38.460 0.008 0.000 2.071 55 Y HN 0.626 nan 8.280 nan 0.000 0.253 56 P HA -0.225 nan 4.420 nan 0.000 0.220 56 P C 0.056 177.420 177.300 0.106 0.000 1.155 56 P CA 2.972 66.139 63.100 0.112 0.000 0.880 56 P CB 0.120 31.877 31.700 0.096 0.000 0.790 57 Q N -5.353 114.525 119.800 0.130 0.000 2.611 57 Q HA 0.437 4.777 4.340 -0.000 0.000 0.365 57 Q C 0.600 176.665 176.000 0.109 0.000 0.660 57 Q CA -0.107 55.762 55.803 0.111 0.000 0.950 57 Q CB -0.202 28.603 28.738 0.112 0.000 1.130 57 Q HN -0.008 nan 8.270 nan 0.000 0.492 58 G N -0.926 107.912 108.800 0.063 0.000 2.944 58 G HA2 0.516 4.476 3.960 -0.000 0.000 0.223 58 G HA3 0.516 4.476 3.960 -0.000 0.000 0.223 58 G C 0.154 175.045 174.900 -0.017 0.000 1.071 58 G CA 0.283 45.397 45.100 0.023 0.000 0.806 58 G HN 0.865 nan 8.290 nan 0.000 0.538 59 G N -0.970 107.830 108.800 0.000 0.000 3.187 59 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.682 59 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.682 59 G C -0.426 174.452 174.900 -0.037 0.000 1.266 59 G CA -0.573 44.530 45.100 0.004 0.000 0.902 59 G HN 0.172 nan 8.290 nan 0.000 0.589 60 F N 1.813 121.768 119.950 0.008 0.000 2.784 60 F HA 0.273 4.800 4.527 -0.000 0.000 0.323 60 F C 2.317 178.123 175.800 0.009 0.000 1.085 60 F CA -0.381 57.625 58.000 0.009 0.000 1.196 60 F CB 0.296 39.303 39.000 0.011 0.000 1.053 60 F HN 0.446 nan 8.300 nan 0.000 0.578 61 I N 0.540 121.220 120.570 0.183 0.000 2.208 61 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 61 I C 0.126 176.300 176.117 0.095 0.000 1.097 61 I CA 1.373 62.745 61.300 0.119 0.000 1.363 61 I CB -1.047 36.995 38.000 0.069 0.000 1.051 61 I HN 0.092 nan 8.210 nan 0.000 0.413 62 E N 1.048 121.279 120.200 0.053 0.000 7.284 62 E HA -0.163 4.187 4.350 -0.000 0.000 0.335 62 E C 0.244 176.851 176.600 0.012 0.000 0.856 62 E CA 0.314 56.723 56.400 0.016 0.000 1.267 62 E CB -0.551 29.163 29.700 0.023 0.000 0.931 62 E HN 0.332 nan 8.360 nan 0.000 0.275 63 K N 1.761 122.157 120.400 -0.007 0.000 2.186 63 K HA -0.015 4.305 4.320 -0.000 0.000 0.250 63 K C 0.385 176.972 176.600 -0.022 0.000 1.044 63 K CA 0.377 56.656 56.287 -0.014 0.000 0.795 63 K CB 0.175 32.661 32.500 -0.023 0.000 1.052 63 K HN 0.370 nan 8.250 nan 0.000 0.535 64 E N -0.473 119.705 120.200 -0.036 0.000 2.345 64 E HA 0.336 4.686 4.350 -0.000 0.000 0.259 64 E C -0.845 175.716 176.600 -0.065 0.000 1.117 64 E CA -0.265 56.097 56.400 -0.063 0.000 0.913 64 E CB 1.041 30.700 29.700 -0.069 0.000 1.057 64 E HN 0.535 nan 8.360 nan 0.000 0.432 65 A N 2.292 125.057 122.820 -0.092 0.000 2.355 65 A HA 0.559 4.879 4.320 -0.000 0.000 0.317 65 A C -1.930 175.613 177.584 -0.068 0.000 1.094 65 A CA -1.608 50.388 52.037 -0.070 0.000 0.764 65 A CB 0.642 19.604 19.000 -0.064 0.000 1.230 65 A HN 0.443 nan 8.150 nan 0.000 0.448 66 P HA -0.266 nan 4.420 nan 0.000 0.224 66 P C 0.153 177.433 177.300 -0.032 0.000 0.837 66 P CA 2.154 65.237 63.100 -0.028 0.000 1.060 66 P CB -0.181 31.517 31.700 -0.003 0.000 0.717 67 L N -3.927 117.292 121.223 -0.007 0.000 2.492 67 L HA -0.162 4.178 4.340 -0.000 0.000 0.539 67 L C 0.064 176.964 176.870 0.050 0.000 1.002 67 L CA 0.452 55.300 54.840 0.014 0.000 1.255 67 L CB -1.108 40.930 42.059 -0.034 0.000 1.655 67 L HN 0.386 nan 8.230 nan 0.000 0.843 68 H N 5.298 124.383 119.070 0.025 0.000 3.070 68 H HA 0.179 4.735 4.556 -0.000 0.000 0.313 68 H C 1.257 176.607 175.328 0.038 0.000 0.997 68 H CA 0.737 56.828 56.048 0.071 0.000 1.438 68 H CB 1.117 30.943 29.762 0.107 0.000 1.455 68 H HN 0.842 nan 8.280 nan 0.000 0.575 69 A N 3.947 126.509 122.820 -0.430 0.000 2.292 69 A HA -0.128 4.192 4.320 -0.000 0.000 0.209 69 A C 2.162 179.683 177.584 -0.106 0.000 1.209 69 A CA 1.414 53.226 52.037 -0.376 0.000 0.746 69 A CB -0.251 18.245 19.000 -0.840 0.000 0.764 69 A HN 0.652 nan 8.150 nan 0.000 0.492 70 S N -1.026 114.744 115.700 0.117 0.000 2.497 70 S HA 0.020 4.490 4.470 -0.000 0.000 0.221 70 S C 1.812 176.529 174.600 0.194 0.000 1.037 70 S CA 0.359 58.724 58.200 0.276 0.000 0.920 70 S CB -0.097 63.426 63.200 0.539 0.000 0.800 70 S HN 0.516 nan 8.310 nan 0.000 0.505 71 K N 1.873 122.387 120.400 0.190 0.000 2.097 71 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 71 K C 1.267 177.912 176.600 0.074 0.000 1.050 71 K CA 0.965 57.325 56.287 0.121 0.000 0.938 71 K CB -1.239 31.330 32.500 0.115 0.000 0.718 71 K HN 0.537 nan 8.250 nan 0.000 0.442 72 V N -0.020 119.923 119.914 0.050 0.000 2.953 72 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 72 V C 0.008 176.114 176.094 0.020 0.000 1.073 72 V CA -0.894 61.420 62.300 0.023 0.000 1.064 72 V CB 0.858 32.677 31.823 -0.006 0.000 1.047 72 V HN 0.125 nan 8.190 nan 0.000 0.478 73 R N 2.629 123.136 120.500 0.012 0.000 2.651 73 R HA 0.523 4.863 4.340 -0.000 0.000 0.278 73 R C -2.788 173.511 176.300 -0.002 0.000 1.010 73 R CA -1.811 54.295 56.100 0.009 0.000 0.896 73 R CB 2.726 33.037 30.300 0.020 0.000 1.211 73 R HN 0.609 nan 8.270 nan 0.000 0.456 74 P HA 0.103 nan 4.420 nan 0.000 0.281 74 P C -0.485 176.812 177.300 -0.006 0.000 1.274 74 P CA 0.142 63.234 63.100 -0.013 0.000 0.794 74 P CB 1.125 32.816 31.700 -0.015 0.000 1.201 75 I N -2.550 118.015 120.570 -0.007 0.000 2.718 75 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 75 I C -2.072 174.042 176.117 -0.005 0.000 1.680 75 I CA -0.232 61.066 61.300 -0.003 0.000 1.068 75 I CB 0.627 38.626 38.000 -0.001 0.000 1.544 75 I HN 0.592 nan 8.210 nan 0.000 0.443 76 C N 7.410 126.709 119.300 -0.003 0.000 3.279 76 C HA 0.471 4.931 4.460 -0.000 0.000 0.386 76 C C -2.538 172.451 174.990 -0.002 0.000 1.081 76 C CA -0.167 58.849 59.018 -0.003 0.000 1.192 76 C CB 1.977 29.714 27.740 -0.005 0.000 1.552 76 C HN 0.784 nan 8.230 nan 0.000 0.559 77 P HA -0.101 nan 4.420 nan 0.000 0.014 77 P C -0.052 177.248 177.300 0.000 0.000 0.564 77 P CA 2.259 65.358 63.100 -0.001 0.000 1.034 77 P CB -0.704 30.995 31.700 -0.002 0.000 1.907 78 A N -2.720 120.100 122.820 0.001 0.000 4.054 78 A HA 0.306 4.626 4.320 -0.000 0.000 0.150 78 A C 0.584 178.170 177.584 0.003 0.000 1.242 78 A CA -0.080 51.958 52.037 0.002 0.000 1.168 78 A CB -0.933 18.068 19.000 0.002 0.000 1.271 78 A HN 0.513 nan 8.150 nan 0.000 0.615 79 C N -1.447 117.856 119.300 0.004 0.000 3.015 79 C HA 0.850 5.310 4.460 -0.000 0.000 0.161 79 C C 2.254 177.248 174.990 0.006 0.000 2.859 79 C CA 0.972 59.994 59.018 0.006 0.000 1.951 79 C CB 0.034 27.778 27.740 0.007 0.000 3.072 79 C HN 2.292 nan 8.230 nan 0.000 0.388 80 G N 0.072 108.877 108.800 0.009 0.000 2.666 80 G HA2 0.048 4.008 3.960 -0.000 0.000 0.215 80 G HA3 0.048 4.008 3.960 -0.000 0.000 0.215 80 G C 0.210 175.115 174.900 0.009 0.000 1.294 80 G CA 0.855 45.961 45.100 0.010 0.000 0.811 80 G HN 1.075 nan 8.290 nan 0.000 0.594 81 K N 0.531 120.937 120.400 0.010 0.000 6.419 81 K HA -0.145 4.175 4.320 -0.000 0.000 0.697 81 K C -2.217 174.388 176.600 0.010 0.000 2.234 81 K CA 0.011 56.304 56.287 0.010 0.000 1.630 81 K CB -0.350 32.154 32.500 0.007 0.000 1.843 81 K HN 0.207 nan 8.250 nan 0.000 0.295 82 P HA -0.101 nan 4.420 nan 0.000 0.279 82 P C 0.085 177.391 177.300 0.010 0.000 1.278 82 P CA 0.016 63.125 63.100 0.014 0.000 0.846 82 P CB 0.414 32.125 31.700 0.018 0.000 1.218 83 T N -2.580 111.981 114.554 0.011 0.000 2.883 83 T HA 0.665 5.015 4.350 -0.000 0.000 0.296 83 T C -0.747 173.959 174.700 0.010 0.000 1.117 83 T CA -0.880 61.224 62.100 0.007 0.000 1.006 83 T CB 1.362 70.231 68.868 0.002 0.000 1.191 83 T HN 0.216 nan 8.240 nan 0.000 0.508 84 R N 0.607 121.112 120.500 0.008 0.000 2.869 84 R HA 0.778 5.118 4.340 -0.000 0.000 0.263 84 R C -1.421 174.885 176.300 0.010 0.000 1.066 84 R CA -1.026 55.080 56.100 0.011 0.000 0.960 84 R CB 2.366 32.672 30.300 0.011 0.000 1.221 84 R HN 0.519 nan 8.270 nan 0.000 0.474 85 V N 1.389 121.311 119.914 0.012 0.000 2.540 85 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 85 V C -0.168 175.936 176.094 0.018 0.000 1.035 85 V CA -0.777 61.531 62.300 0.013 0.000 0.873 85 V CB 1.771 33.602 31.823 0.013 0.000 0.992 85 V HN 0.593 nan 8.190 nan 0.000 0.428 86 R N 2.573 123.085 120.500 0.020 0.000 2.832 86 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 86 R C 1.181 177.504 176.300 0.039 0.000 0.996 86 R CA -0.648 55.469 56.100 0.028 0.000 0.977 86 R CB 1.883 32.198 30.300 0.024 0.000 1.168 86 R HN 0.840 nan 8.270 nan 0.000 0.482 87 K N 1.462 121.897 120.400 0.058 0.000 1.965 87 K HA -0.092 4.228 4.320 -0.000 0.000 0.214 87 K C 0.169 176.824 176.600 0.092 0.000 1.046 87 K CA 1.300 57.637 56.287 0.082 0.000 0.944 87 K CB -0.040 32.544 32.500 0.140 0.000 0.726 87 K HN 0.550 nan 8.250 nan 0.000 0.441 88 K N -2.374 118.097 120.400 0.117 0.000 3.533 88 K HA -0.161 4.159 4.320 -0.000 0.000 0.289 88 K C -0.632 176.099 176.600 0.218 0.000 1.317 88 K CA 0.893 57.250 56.287 0.115 0.000 0.967 88 K CB -1.889 30.653 32.500 0.070 0.000 1.323 88 K HN 0.418 nan 8.250 nan 0.000 0.477 89 F N -0.447 119.502 119.950 -0.001 0.000 2.985 89 F HA -0.251 4.276 4.527 -0.000 0.000 0.303 89 F C 0.801 176.601 175.800 -0.001 0.000 0.976 89 F CA 1.903 59.903 58.000 -0.001 0.000 1.013 89 F CB -1.031 37.968 39.000 -0.001 0.000 1.060 89 F HN 0.378 nan 8.300 nan 0.000 0.780 90 L N -4.697 116.505 121.223 -0.034 0.000 1.408 90 L HA -0.009 4.331 4.340 -0.000 0.000 0.502 90 L C 0.552 177.411 176.870 -0.020 0.000 0.766 90 L CA 0.282 55.086 54.840 -0.061 0.000 2.513 90 L CB -0.881 41.161 42.059 -0.028 0.000 1.102 90 L HN 0.049 nan 8.230 nan 0.000 0.574 91 E N 1.660 121.868 120.200 0.014 0.000 3.158 91 E HA 0.508 4.858 4.350 -0.000 0.000 0.260 91 E C -0.590 176.020 176.600 0.017 0.000 0.630 91 E CA -0.030 56.378 56.400 0.014 0.000 1.795 91 E CB 0.610 30.323 29.700 0.022 0.000 1.938 91 E HN 0.386 nan 8.360 nan 0.000 0.442 92 N N -0.030 118.682 118.700 0.019 0.000 4.101 92 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 92 N C -1.226 174.292 175.510 0.013 0.000 1.306 92 N CA 0.193 53.253 53.050 0.018 0.000 0.883 92 N CB 0.120 38.614 38.487 0.011 0.000 1.686 92 N HN 0.386 nan 8.380 nan 0.000 0.801 93 G N 1.231 110.040 108.800 0.015 0.000 2.597 93 G HA2 0.615 4.575 3.960 -0.000 0.000 0.317 93 G HA3 0.615 4.575 3.960 -0.000 0.000 0.317 93 G C -0.821 174.083 174.900 0.007 0.000 1.230 93 G CA -0.771 44.334 45.100 0.008 0.000 0.996 93 G HN 0.465 nan 8.290 nan 0.000 0.490 94 K N 0.927 121.328 120.400 0.001 0.000 2.389 94 K HA 0.455 4.775 4.320 -0.000 0.000 0.261 94 K C -0.363 176.237 176.600 0.000 0.000 1.014 94 K CA -0.738 55.550 56.287 0.001 0.000 0.920 94 K CB 1.935 34.432 32.500 -0.005 0.000 1.149 94 K HN 0.187 nan 8.250 nan 0.000 0.444 95 K N 3.207 123.609 120.400 0.004 0.000 2.168 95 K HA 0.266 4.586 4.320 -0.000 0.000 0.258 95 K C 0.467 177.068 176.600 0.002 0.000 1.010 95 K CA -0.403 55.885 56.287 0.003 0.000 0.929 95 K CB 0.818 33.320 32.500 0.005 0.000 0.998 95 K HN 0.530 nan 8.250 nan 0.000 0.479 96 I N 0.604 121.175 120.570 0.001 0.000 5.395 96 I HA 0.147 4.317 4.170 -0.000 0.000 0.168 96 I C 0.507 176.626 176.117 0.003 0.000 1.421 96 I CA -0.573 60.728 61.300 0.001 0.000 1.273 96 I CB 0.022 38.022 38.000 -0.000 0.000 1.691 96 I HN 0.281 nan 8.210 nan 0.000 0.777 97 R N 0.616 121.118 120.500 0.003 0.000 2.396 97 R HA 0.450 4.790 4.340 -0.000 0.000 0.292 97 R C -1.278 175.024 176.300 0.003 0.000 1.240 97 R CA -0.569 55.534 56.100 0.004 0.000 1.270 97 R CB -0.166 30.138 30.300 0.006 0.000 1.108 97 R HN 0.372 nan 8.270 nan 0.000 0.573 98 V N 3.116 123.032 119.914 0.002 0.000 6.496 98 V HA -0.329 3.791 4.120 -0.000 0.000 0.336 98 V C -0.228 175.866 176.094 -0.000 0.000 0.472 98 V CA 1.115 63.415 62.300 0.001 0.000 0.692 98 V CB -2.642 29.182 31.823 0.001 0.000 0.328 98 V HN 0.835 nan 8.190 nan 0.000 0.921 99 C N -1.306 117.994 119.300 -0.000 0.000 3.227 99 C HA 1.001 5.461 4.460 -0.000 0.000 0.370 99 C C 0.167 175.156 174.990 -0.001 0.000 2.154 99 C CA -0.220 58.797 59.018 -0.001 0.000 1.130 99 C CB 1.270 29.010 27.740 -0.001 0.000 2.494 99 C HN 1.997 nan 8.230 nan 0.000 0.413 100 A N 0.325 123.143 122.820 -0.002 0.000 2.605 100 A HA 0.752 5.072 4.320 -0.000 0.000 0.294 100 A C -0.688 176.894 177.584 -0.003 0.000 1.062 100 A CA 0.333 52.369 52.037 -0.002 0.000 0.682 100 A CB 1.066 20.065 19.000 -0.002 0.000 1.278 100 A HN 1.256 nan 8.150 nan 0.000 0.410 101 K N -1.557 118.841 120.400 -0.003 0.000 1.394 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.710 101 K C -0.081 176.513 176.600 -0.010 0.000 1.860 101 K CA 1.448 57.731 56.287 -0.006 0.000 1.178 101 K CB -1.092 31.405 32.500 -0.006 0.000 2.111 101 K HN 2.810 nan 8.250 nan 0.000 0.526 102 C N 0.000 119.291 119.300 -0.014 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568