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 3kit_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 0.000 176.292 176.300 -0.014 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 V N 3.389 123.299 119.914 -0.007 0.000 1.779 3 V HA -0.471 3.649 4.120 -0.000 0.000 0.068 3 V C 1.801 177.884 176.094 -0.018 0.000 0.604 3 V CA 2.674 64.970 62.300 -0.008 0.000 1.516 3 V CB -1.248 30.568 31.823 -0.012 0.000 1.694 3 V HN 0.784 nan 8.190 nan 0.000 0.837 4 K N -0.309 120.072 120.400 -0.032 0.000 2.262 4 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 4 K C 0.876 177.415 176.600 -0.101 0.000 1.049 4 K CA 0.427 56.677 56.287 -0.063 0.000 0.979 4 K CB 0.117 32.569 32.500 -0.081 0.000 0.773 4 K HN 0.470 nan 8.250 nan 0.000 0.474 5 M N 2.364 121.935 119.600 -0.049 0.000 2.165 5 M HA -0.152 4.328 4.480 -0.000 0.000 0.338 5 M C 0.104 176.486 176.300 0.137 0.000 1.023 5 M CA 1.457 56.767 55.300 0.017 0.000 0.920 5 M CB -0.102 32.533 32.600 0.058 0.000 1.634 5 M HN 0.505 nan 8.290 nan 0.000 0.461 6 H N -2.238 116.872 119.070 0.066 0.000 2.932 6 H HA 0.310 4.866 4.556 -0.000 0.000 0.307 6 H C 0.552 175.885 175.328 0.009 0.000 1.391 6 H CA -1.165 54.925 56.048 0.072 0.000 1.130 6 H CB 0.389 30.201 29.762 0.083 0.000 1.836 6 H HN 0.340 nan 8.280 nan 0.000 0.522 7 V N -1.199 118.741 119.914 0.044 0.000 2.352 7 V HA -0.357 3.763 4.120 -0.000 0.000 0.266 7 V C 0.341 176.360 176.094 -0.126 0.000 1.117 7 V CA 2.300 64.565 62.300 -0.059 0.000 1.109 7 V CB -1.402 30.386 31.823 -0.058 0.000 0.705 7 V HN 0.621 nan 8.190 nan 0.000 0.455 8 K N -0.534 119.708 120.400 -0.264 0.000 2.263 8 K HA 0.747 5.067 4.320 -0.000 0.000 0.249 8 K C -0.077 176.435 176.600 -0.148 0.000 1.076 8 K CA -0.771 55.404 56.287 -0.186 0.000 0.884 8 K CB 1.578 33.962 32.500 -0.193 0.000 1.394 8 K HN 0.420 nan 8.250 nan 0.000 0.476 9 K N -1.765 118.578 120.400 -0.094 0.000 1.667 9 K HA 0.363 4.683 4.320 -0.000 0.000 0.287 9 K C 0.326 176.898 176.600 -0.047 0.000 0.799 9 K CA -0.680 55.574 56.287 -0.055 0.000 0.408 9 K CB -0.244 32.241 32.500 -0.024 0.000 2.856 9 K HN 0.490 nan 8.250 nan 0.000 1.006 10 G N 2.022 110.805 108.800 -0.028 0.000 3.474 10 G HA2 0.200 4.160 3.960 -0.000 0.000 0.269 10 G HA3 0.200 4.160 3.960 -0.000 0.000 0.269 10 G C -0.733 174.153 174.900 -0.023 0.000 1.339 10 G CA 0.144 45.229 45.100 -0.025 0.000 1.258 10 G HN 0.551 nan 8.290 nan 0.000 0.560 11 D N -1.472 118.910 120.400 -0.029 0.000 2.666 11 D HA 0.469 5.109 4.640 -0.000 0.000 0.252 11 D C -0.199 176.086 176.300 -0.025 0.000 1.143 11 D CA -0.674 53.311 54.000 -0.024 0.000 1.096 11 D CB 0.160 40.947 40.800 -0.021 0.000 1.260 11 D HN -0.171 nan 8.370 nan 0.000 0.633 12 T N -0.095 114.447 114.554 -0.020 0.000 2.780 12 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 12 T C -0.422 174.267 174.700 -0.020 0.000 0.949 12 T CA -0.457 61.633 62.100 -0.017 0.000 1.074 12 T CB 0.704 69.566 68.868 -0.010 0.000 0.910 12 T HN 0.315 nan 8.240 nan 0.000 0.501 13 V N 3.907 123.809 119.914 -0.020 0.000 3.158 13 V HA 0.833 4.953 4.120 -0.000 0.000 0.311 13 V C -1.612 174.476 176.094 -0.010 0.000 1.181 13 V CA -1.095 61.192 62.300 -0.021 0.000 1.054 13 V CB 2.391 34.192 31.823 -0.037 0.000 1.085 13 V HN 0.728 nan 8.190 nan 0.000 0.446 14 L N 2.953 124.172 121.223 -0.005 0.000 2.362 14 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 14 L C -0.767 176.111 176.870 0.013 0.000 0.998 14 L CA -0.085 54.759 54.840 0.007 0.000 0.820 14 L CB 1.899 43.963 42.059 0.009 0.000 1.270 14 L HN 0.446 nan 8.230 nan 0.000 0.415 15 V N 4.765 124.695 119.914 0.027 0.000 2.649 15 V HA 0.582 4.702 4.120 -0.000 0.000 0.292 15 V C 0.929 177.049 176.094 0.042 0.000 1.055 15 V CA 0.537 62.862 62.300 0.041 0.000 1.023 15 V CB 1.095 32.962 31.823 0.072 0.000 0.992 15 V HN 0.996 nan 8.190 nan 0.000 0.480 16 A N 2.797 125.641 122.820 0.041 0.000 2.635 16 A HA 0.438 4.758 4.320 -0.000 0.000 0.279 16 A C 1.116 178.721 177.584 0.035 0.000 1.122 16 A CA 0.544 52.601 52.037 0.034 0.000 0.965 16 A CB 0.454 19.470 19.000 0.026 0.000 1.221 16 A HN 0.957 nan 8.150 nan 0.000 0.566 17 S N -2.280 113.449 115.700 0.047 0.000 2.786 17 S HA 0.330 4.800 4.470 -0.000 0.000 0.269 17 S C 1.358 175.994 174.600 0.061 0.000 1.040 17 S CA 0.708 58.932 58.200 0.042 0.000 1.099 17 S CB -0.974 62.242 63.200 0.027 0.000 0.936 17 S HN 0.932 nan 8.310 nan 0.000 0.450 18 G N 1.924 110.782 108.800 0.098 0.000 2.413 18 G HA2 0.204 4.164 3.960 -0.000 0.000 0.300 18 G HA3 0.204 4.164 3.960 -0.000 0.000 0.300 18 G C 0.435 175.421 174.900 0.143 0.000 1.370 18 G CA 0.027 45.218 45.100 0.152 0.000 1.110 18 G HN 0.427 nan 8.290 nan 0.000 0.596 19 K N -1.206 119.317 120.400 0.204 0.000 2.366 19 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 19 K C 0.822 177.296 176.600 -0.211 0.000 1.044 19 K CA 0.710 56.975 56.287 -0.037 0.000 0.973 19 K CB 0.031 32.457 32.500 -0.124 0.000 0.767 19 K HN 0.463 nan 8.250 nan 0.000 0.475 20 Y N 1.535 121.839 120.300 0.007 0.000 2.775 20 Y HA 0.130 4.680 4.550 -0.000 0.000 0.349 20 Y C 0.346 176.249 175.900 0.005 0.000 1.094 20 Y CA -0.800 57.303 58.100 0.006 0.000 1.467 20 Y CB -0.314 38.151 38.460 0.007 0.000 1.272 20 Y HN -0.264 nan 8.280 nan 0.000 0.515 21 K N 1.904 122.349 120.400 0.075 0.000 2.430 21 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 21 K C 0.509 177.132 176.600 0.038 0.000 1.063 21 K CA 0.928 57.245 56.287 0.050 0.000 1.071 21 K CB -0.295 32.216 32.500 0.019 0.000 0.899 21 K HN 0.740 nan 8.250 nan 0.000 0.473 22 G N 4.763 113.589 108.800 0.044 0.000 3.038 22 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.241 22 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.241 22 G C 0.156 175.081 174.900 0.042 0.000 0.968 22 G CA -0.303 44.816 45.100 0.032 0.000 0.949 22 G HN 0.685 nan 8.290 nan 0.000 0.394 23 R N 0.214 120.742 120.500 0.046 0.000 2.580 23 R HA 0.210 4.550 4.340 -0.000 0.000 0.285 23 R C 0.927 177.249 176.300 0.036 0.000 0.947 23 R CA 0.461 56.593 56.100 0.053 0.000 1.102 23 R CB 0.188 30.546 30.300 0.097 0.000 1.696 23 R HN 1.374 nan 8.270 nan 0.000 0.506 24 V N 1.268 121.197 119.914 0.024 0.000 4.079 24 V HA -0.191 3.929 4.120 -0.000 0.000 0.492 24 V C 0.304 176.405 176.094 0.011 0.000 0.683 24 V CA 1.294 63.602 62.300 0.014 0.000 1.948 24 V CB -0.999 30.831 31.823 0.011 0.000 2.331 24 V HN 0.471 nan 8.190 nan 0.000 0.505 25 G N 3.750 112.552 108.800 0.003 0.000 2.620 25 G HA2 0.624 4.584 3.960 -0.000 0.000 0.301 25 G HA3 0.624 4.584 3.960 -0.000 0.000 0.301 25 G C -0.521 174.373 174.900 -0.010 0.000 1.347 25 G CA -0.489 44.609 45.100 -0.002 0.000 0.971 25 G HN 0.768 nan 8.290 nan 0.000 0.488 26 K N 0.120 120.514 120.400 -0.010 0.000 2.991 26 K HA 0.282 4.601 4.320 -0.000 0.000 0.338 26 K C 1.082 177.670 176.600 -0.020 0.000 1.038 26 K CA -0.407 55.872 56.287 -0.013 0.000 1.099 26 K CB -0.046 32.448 32.500 -0.009 0.000 1.090 26 K HN 0.241 nan 8.250 nan 0.000 0.449 27 V N 1.247 121.149 119.914 -0.020 0.000 3.378 27 V HA -0.203 3.917 4.120 -0.000 0.000 0.289 27 V C 0.830 176.904 176.094 -0.033 0.000 1.269 27 V CA 1.221 63.505 62.300 -0.026 0.000 1.372 27 V CB 0.031 31.842 31.823 -0.020 0.000 1.017 27 V HN 0.821 nan 8.190 nan 0.000 0.518 28 K N -0.005 120.370 120.400 -0.042 0.000 2.533 28 K HA 0.260 4.580 4.320 -0.000 0.000 0.202 28 K C -0.124 176.446 176.600 -0.050 0.000 1.096 28 K CA -0.417 55.838 56.287 -0.054 0.000 1.056 28 K CB 0.552 33.007 32.500 -0.076 0.000 0.890 28 K HN 0.625 nan 8.250 nan 0.000 0.552 29 E N 1.823 122.001 120.200 -0.036 0.000 1.867 29 E HA -0.184 4.166 4.350 -0.000 0.000 0.164 29 E C -0.008 176.574 176.600 -0.029 0.000 1.355 29 E CA 0.454 56.838 56.400 -0.026 0.000 0.575 29 E CB -1.722 27.966 29.700 -0.020 0.000 1.037 29 E HN 0.137 nan 8.360 nan 0.000 0.286 30 V N 1.506 121.400 119.914 -0.033 0.000 3.209 30 V HA -0.160 3.960 4.120 -0.000 0.000 0.305 30 V C 1.835 177.931 176.094 0.002 0.000 1.127 30 V CA -0.121 62.164 62.300 -0.025 0.000 1.235 30 V CB 0.334 32.156 31.823 -0.002 0.000 0.987 30 V HN 0.366 nan 8.190 nan 0.000 0.499 31 L N 3.278 124.509 121.223 0.012 0.000 2.042 31 L HA 0.149 4.489 4.340 -0.000 0.000 0.204 31 L C -0.055 176.822 176.870 0.012 0.000 1.130 31 L CA 1.696 56.541 54.840 0.008 0.000 0.779 31 L CB -2.190 39.868 42.059 -0.001 0.000 0.918 31 L HN 0.661 nan 8.230 nan 0.000 0.450 32 P HA 0.113 nan 4.420 nan 0.000 0.290 32 P C 1.055 178.351 177.300 -0.007 0.000 1.447 32 P CA 0.105 63.192 63.100 -0.021 0.000 1.127 32 P CB 0.542 32.120 31.700 -0.203 0.000 1.555 33 K N 2.007 122.405 120.400 -0.004 0.000 2.144 33 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 33 K C 1.339 177.952 176.600 0.021 0.000 1.047 33 K CA 1.528 57.817 56.287 0.003 0.000 0.927 33 K CB 0.033 32.533 32.500 0.001 0.000 0.716 33 K HN 0.108 nan 8.250 nan 0.000 0.454 34 K N -1.011 119.404 120.400 0.026 0.000 2.358 34 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 34 K C -0.565 176.077 176.600 0.070 0.000 1.025 34 K CA -0.097 56.211 56.287 0.036 0.000 1.104 34 K CB 0.289 32.799 32.500 0.017 0.000 0.855 34 K HN 0.149 nan 8.250 nan 0.000 0.531 35 Y N 0.692 120.939 120.300 -0.089 0.000 3.091 35 Y HA -0.362 4.188 4.550 -0.000 0.000 0.189 35 Y C -0.651 175.150 175.900 -0.165 0.000 1.520 35 Y CA 0.255 58.287 58.100 -0.113 0.000 1.121 35 Y CB -1.383 36.958 38.460 -0.198 0.000 1.411 35 Y HN 0.260 nan 8.280 nan 0.000 0.459 36 A N -0.129 122.588 122.820 -0.172 0.000 2.564 36 A HA 0.943 5.263 4.320 -0.000 0.000 0.288 36 A C -0.294 177.206 177.584 -0.140 0.000 1.164 36 A CA -0.239 51.699 52.037 -0.165 0.000 0.712 36 A CB 1.274 20.228 19.000 -0.077 0.000 1.303 36 A HN 1.083 nan 8.150 nan 0.000 0.418 37 V N -2.674 117.166 119.914 -0.123 0.000 4.781 37 V HA 0.817 4.937 4.120 -0.000 0.000 0.288 37 V C 0.348 176.396 176.094 -0.076 0.000 1.442 37 V CA 0.126 62.358 62.300 -0.114 0.000 0.846 37 V CB 0.767 32.506 31.823 -0.140 0.000 1.330 37 V HN 0.993 nan 8.190 nan 0.000 0.450 38 I N -2.766 117.761 120.570 -0.071 0.000 4.505 38 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 38 I C 0.933 177.013 176.117 -0.063 0.000 1.144 38 I CA 1.557 62.821 61.300 -0.061 0.000 1.325 38 I CB 1.160 39.131 38.000 -0.047 0.000 1.663 38 I HN 0.724 nan 8.210 nan 0.000 0.454 39 V N 1.208 121.090 119.914 -0.054 0.000 0.690 39 V HA -0.397 3.723 4.120 -0.000 0.000 0.092 39 V C 0.798 176.869 176.094 -0.038 0.000 0.775 39 V CA 2.004 64.278 62.300 -0.043 0.000 3.098 39 V CB -1.204 30.593 31.823 -0.042 0.000 0.186 39 V HN 0.525 nan 8.190 nan 0.000 0.077 40 E N 0.440 120.618 120.200 -0.037 0.000 2.703 40 E HA 0.304 4.654 4.350 -0.000 0.000 0.214 40 E C 0.475 177.052 176.600 -0.039 0.000 0.944 40 E CA 0.774 57.159 56.400 -0.026 0.000 1.299 40 E CB 0.892 30.593 29.700 0.000 0.000 1.189 40 E HN 0.914 nan 8.360 nan 0.000 0.597 41 G N 0.699 109.441 108.800 -0.095 0.000 2.510 41 G HA2 0.354 4.314 3.960 -0.000 0.000 0.280 41 G HA3 0.354 4.314 3.960 -0.000 0.000 0.280 41 G C 0.240 174.804 174.900 -0.560 0.000 1.386 41 G CA -0.130 44.823 45.100 -0.245 0.000 1.047 41 G HN -0.024 nan 8.290 nan 0.000 0.527 42 V N -0.099 118.925 119.914 -1.483 0.000 5.239 42 V HA -0.208 3.912 4.120 -0.000 0.000 0.368 42 V C -0.754 175.133 176.094 -0.346 0.000 0.692 42 V CA 0.784 62.471 62.300 -1.023 0.000 1.396 42 V CB -1.558 29.927 31.823 -0.564 0.000 1.652 42 V HN 0.738 nan 8.190 nan 0.000 0.463 43 N N 4.699 123.320 118.700 -0.133 0.000 2.531 43 N HA 0.734 5.474 4.740 -0.000 0.000 0.268 43 N C -0.449 175.085 175.510 0.041 0.000 1.023 43 N CA -0.573 52.468 53.050 -0.015 0.000 0.896 43 N CB 1.478 39.984 38.487 0.031 0.000 1.233 43 N HN 0.679 nan 8.380 nan 0.000 0.512 44 I N 0.488 121.076 120.570 0.030 0.000 2.676 44 I HA 0.414 4.584 4.170 -0.000 0.000 0.309 44 I C -0.015 176.143 176.117 0.069 0.000 0.990 44 I CA -1.391 59.942 61.300 0.055 0.000 1.168 44 I CB 1.467 39.495 38.000 0.047 0.000 1.343 44 I HN 0.039 nan 8.210 nan 0.000 0.482 45 V N 3.927 123.899 119.914 0.098 0.000 2.356 45 V HA 0.191 4.311 4.120 -0.000 0.000 0.258 45 V C 0.316 176.541 176.094 0.219 0.000 1.065 45 V CA -0.507 61.889 62.300 0.159 0.000 0.935 45 V CB 0.119 32.038 31.823 0.160 0.000 1.061 45 V HN 0.639 nan 8.190 nan 0.000 0.484 46 K N 3.363 123.854 120.400 0.152 0.000 2.102 46 K HA 0.360 4.680 4.320 -0.000 0.000 0.244 46 K C 0.643 177.238 176.600 -0.009 0.000 1.021 46 K CA -0.603 55.715 56.287 0.051 0.000 0.913 46 K CB 0.971 33.469 32.500 -0.003 0.000 1.062 46 K HN 0.394 nan 8.250 nan 0.000 0.485 47 K N 0.839 121.106 120.400 -0.220 0.000 2.172 47 K HA 0.289 4.609 4.320 -0.000 0.000 0.203 47 K C -0.870 175.511 176.600 -0.364 0.000 1.040 47 K CA 0.897 56.891 56.287 -0.488 0.000 0.974 47 K CB 0.047 32.228 32.500 -0.532 0.000 0.857 47 K HN 0.759 nan 8.250 nan 0.000 0.464 48 A N 0.769 123.412 122.820 -0.295 0.000 1.442 48 A HA -0.120 4.200 4.320 -0.000 0.000 0.185 48 A C 0.147 177.582 177.584 -0.249 0.000 1.221 48 A CA 0.159 51.998 52.037 -0.330 0.000 0.594 48 A CB -1.730 16.865 19.000 -0.675 0.000 1.144 48 A HN -0.003 nan 8.150 nan 0.000 0.160 49 V N 3.403 123.226 119.914 -0.151 0.000 3.287 49 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 49 V C 1.406 177.479 176.094 -0.036 0.000 1.103 49 V CA 0.681 62.928 62.300 -0.089 0.000 1.159 49 V CB 0.652 32.443 31.823 -0.054 0.000 1.036 49 V HN 1.229 nan 8.190 nan 0.000 0.487 50 R N 1.582 122.081 120.500 -0.003 0.000 3.688 50 R HA 0.329 4.669 4.340 -0.000 0.000 0.194 50 R C -0.934 175.402 176.300 0.060 0.000 1.677 50 R CA -0.058 56.069 56.100 0.045 0.000 1.351 50 R CB -1.135 29.188 30.300 0.038 0.000 1.338 50 R HN 0.302 nan 8.270 nan 0.000 0.731 51 V N 1.867 121.837 119.914 0.093 0.000 2.383 51 V HA 0.126 4.246 4.120 -0.000 0.000 0.275 51 V C 1.041 177.188 176.094 0.088 0.000 1.036 51 V CA -0.402 61.947 62.300 0.082 0.000 0.889 51 V CB 1.300 33.174 31.823 0.086 0.000 0.985 51 V HN 0.754 nan 8.190 nan 0.000 0.459 52 S N 5.797 121.528 115.700 0.052 0.000 2.368 52 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 52 S C -0.244 174.367 174.600 0.018 0.000 1.044 52 S CA 2.145 60.365 58.200 0.034 0.000 1.062 52 S CB -1.138 62.075 63.200 0.021 0.000 0.931 52 S HN 0.786 nan 8.310 nan 0.000 0.440 53 P HA -0.207 nan 4.420 nan 0.000 0.229 53 P C 1.030 178.307 177.300 -0.038 0.000 1.152 53 P CA 1.984 65.082 63.100 -0.002 0.000 0.915 53 P CB 0.047 31.756 31.700 0.014 0.000 0.784 54 K N -5.966 114.398 120.400 -0.060 0.000 2.648 54 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 54 K C 0.149 176.559 176.600 -0.318 0.000 1.721 54 K CA 0.051 56.213 56.287 -0.208 0.000 1.183 54 K CB 0.601 32.921 32.500 -0.300 0.000 1.618 54 K HN -0.012 nan 8.250 nan 0.000 0.595 55 Y N 2.284 122.590 120.300 0.010 0.000 2.781 55 Y HA 0.168 4.718 4.550 -0.000 0.000 0.326 55 Y C -1.917 173.991 175.900 0.014 0.000 1.019 55 Y CA -2.314 55.794 58.100 0.014 0.000 1.372 55 Y CB 0.099 38.569 38.460 0.016 0.000 1.260 55 Y HN 0.031 nan 8.280 nan 0.000 0.546 56 P HA -0.291 nan 4.420 nan 0.000 0.212 56 P C 0.708 178.057 177.300 0.081 0.000 1.128 56 P CA 1.764 64.907 63.100 0.071 0.000 0.961 56 P CB 0.602 32.324 31.700 0.037 0.000 0.782 57 Q N -1.750 118.099 119.800 0.081 0.000 2.394 57 Q HA 0.373 4.713 4.340 -0.000 0.000 0.166 57 Q C 1.544 177.604 176.000 0.099 0.000 1.037 57 Q CA -0.022 55.826 55.803 0.074 0.000 1.023 57 Q CB 0.039 28.811 28.738 0.057 0.000 2.067 57 Q HN 0.217 nan 8.270 nan 0.000 0.502 58 G N 0.254 109.104 108.800 0.084 0.000 2.684 58 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.358 58 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.358 58 G C 0.374 175.333 174.900 0.099 0.000 1.164 58 G CA 0.574 45.731 45.100 0.095 0.000 0.935 58 G HN 1.575 nan 8.290 nan 0.000 0.574 59 G N -2.272 106.593 108.800 0.108 0.000 3.405 59 G HA2 0.377 4.336 3.960 -0.000 0.000 0.676 59 G HA3 0.377 4.336 3.960 -0.000 0.000 0.676 59 G C -0.197 174.769 174.900 0.110 0.000 1.039 59 G CA 0.365 45.476 45.100 0.019 0.000 0.855 59 G HN 2.299 nan 8.290 nan 0.000 0.443 60 F N 2.158 122.025 119.950 -0.139 0.000 3.538 60 F HA 0.138 4.665 4.527 -0.000 0.000 0.451 60 F C -0.616 175.144 175.800 -0.068 0.000 0.820 60 F CA -0.550 57.392 58.000 -0.097 0.000 1.693 60 F CB -0.744 38.225 39.000 -0.051 0.000 2.104 60 F HN 0.801 nan 8.300 nan 0.000 0.802 61 I N 2.692 123.380 120.570 0.198 0.000 2.753 61 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 61 I C -1.692 174.477 176.117 0.086 0.000 1.425 61 I CA -0.126 61.247 61.300 0.122 0.000 1.039 61 I CB 1.714 39.775 38.000 0.102 0.000 1.349 61 I HN 0.317 nan 8.210 nan 0.000 0.430 62 E N 6.426 126.675 120.200 0.081 0.000 2.433 62 E HA 0.481 4.831 4.350 -0.000 0.000 0.273 62 E C -1.399 175.232 176.600 0.053 0.000 0.950 62 E CA -0.466 55.973 56.400 0.064 0.000 0.796 62 E CB 2.624 32.360 29.700 0.059 0.000 1.330 62 E HN 0.697 nan 8.360 nan 0.000 0.455 63 K N 0.648 121.073 120.400 0.042 0.000 3.862 63 K HA 0.423 4.743 4.320 -0.000 0.000 0.243 63 K C -0.220 176.383 176.600 0.005 0.000 1.020 63 K CA -0.527 55.777 56.287 0.027 0.000 1.799 63 K CB -0.110 32.408 32.500 0.030 0.000 2.987 63 K HN 0.198 nan 8.250 nan 0.000 0.818 64 E N 0.285 120.479 120.200 -0.010 0.000 2.283 64 E HA 0.452 4.802 4.350 -0.000 0.000 0.271 64 E C -0.848 175.724 176.600 -0.046 0.000 1.031 64 E CA -0.688 55.688 56.400 -0.041 0.000 0.868 64 E CB 1.649 31.323 29.700 -0.043 0.000 1.094 64 E HN 0.587 nan 8.360 nan 0.000 0.401 65 A N 2.451 125.223 122.820 -0.080 0.000 2.261 65 A HA 0.521 4.841 4.320 -0.000 0.000 0.323 65 A C -1.824 175.723 177.584 -0.062 0.000 1.107 65 A CA -1.194 50.803 52.037 -0.067 0.000 0.883 65 A CB 0.175 19.122 19.000 -0.088 0.000 1.251 65 A HN 0.503 nan 8.150 nan 0.000 0.502 66 P HA 0.109 nan 4.420 nan 0.000 0.212 66 P C -0.365 176.911 177.300 -0.039 0.000 1.179 66 P CA 0.589 63.669 63.100 -0.035 0.000 0.898 66 P CB -0.018 31.672 31.700 -0.016 0.000 0.775 67 L N -1.157 120.055 121.223 -0.017 0.000 2.492 67 L HA -0.150 4.190 4.340 -0.000 0.000 0.539 67 L C -0.280 176.619 176.870 0.048 0.000 1.002 67 L CA 0.123 54.968 54.840 0.008 0.000 1.255 67 L CB -1.941 40.094 42.059 -0.040 0.000 1.655 67 L HN 0.336 nan 8.230 nan 0.000 0.843 68 H N 5.003 124.082 119.070 0.015 0.000 3.140 68 H HA 0.135 4.691 4.556 -0.000 0.000 0.316 68 H C 1.360 176.696 175.328 0.013 0.000 0.986 68 H CA 1.087 57.167 56.048 0.053 0.000 1.397 68 H CB 1.110 30.926 29.762 0.090 0.000 1.377 68 H HN 0.871 nan 8.280 nan 0.000 0.585 69 A N 3.911 126.641 122.820 -0.149 0.000 1.940 69 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 69 A C 2.603 180.246 177.584 0.097 0.000 1.176 69 A CA 1.829 53.740 52.037 -0.211 0.000 0.631 69 A CB -0.640 17.858 19.000 -0.837 0.000 0.814 69 A HN 0.717 nan 8.150 nan 0.000 0.446 70 S N -0.678 115.357 115.700 0.557 0.000 2.474 70 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 70 S C 1.829 176.539 174.600 0.183 0.000 0.997 70 S CA 1.304 59.730 58.200 0.377 0.000 0.949 70 S CB -0.309 63.111 63.200 0.367 0.000 0.766 70 S HN 0.521 nan 8.310 nan 0.000 0.517 71 K N 1.199 121.708 120.400 0.182 0.000 2.148 71 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 71 K C 1.146 177.777 176.600 0.050 0.000 1.050 71 K CA 0.784 57.124 56.287 0.088 0.000 0.942 71 K CB -0.822 31.733 32.500 0.092 0.000 0.724 71 K HN 0.542 nan 8.250 nan 0.000 0.446 72 V N -0.301 119.630 119.914 0.028 0.000 2.617 72 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 72 V C -0.352 175.737 176.094 -0.009 0.000 1.048 72 V CA -1.034 61.265 62.300 -0.002 0.000 0.964 72 V CB 1.520 33.323 31.823 -0.034 0.000 1.004 72 V HN 0.072 nan 8.190 nan 0.000 0.466 73 R N 3.691 124.187 120.500 -0.008 0.000 2.575 73 R HA 0.542 4.882 4.340 -0.000 0.000 0.293 73 R C -2.898 173.393 176.300 -0.014 0.000 0.983 73 R CA -1.889 54.207 56.100 -0.008 0.000 0.887 73 R CB 2.586 32.889 30.300 0.006 0.000 1.184 73 R HN 0.607 nan 8.270 nan 0.000 0.445 74 P HA 0.136 nan 4.420 nan 0.000 0.272 74 P C -0.660 176.635 177.300 -0.009 0.000 1.223 74 P CA 0.008 63.096 63.100 -0.020 0.000 0.784 74 P CB 1.333 33.019 31.700 -0.022 0.000 0.923 75 I N 1.029 121.594 120.570 -0.009 0.000 2.802 75 I HA 0.554 4.724 4.170 -0.000 0.000 0.298 75 I C -1.826 174.288 176.117 -0.004 0.000 1.176 75 I CA -0.746 60.551 61.300 -0.004 0.000 1.025 75 I CB 2.092 40.090 38.000 -0.002 0.000 1.243 75 I HN 0.474 nan 8.210 nan 0.000 0.424 76 C N 6.689 125.988 119.300 -0.002 0.000 3.181 76 C HA 0.500 4.960 4.460 -0.000 0.000 0.362 76 C C -2.524 172.466 174.990 -0.001 0.000 1.125 76 C CA -0.397 58.620 59.018 -0.002 0.000 1.265 76 C CB 1.786 29.525 27.740 -0.002 0.000 1.632 76 C HN 0.805 nan 8.230 nan 0.000 0.525 77 P HA -0.113 nan 4.420 nan 0.000 0.015 77 P C 0.073 177.373 177.300 0.000 0.000 0.556 77 P CA 2.179 65.279 63.100 -0.000 0.000 1.034 77 P CB -0.623 31.077 31.700 -0.001 0.000 1.906 78 A N -2.864 119.956 122.820 0.001 0.000 3.610 78 A HA 0.208 4.528 4.320 -0.000 0.000 0.085 78 A C 0.094 177.679 177.584 0.002 0.000 1.299 78 A CA 0.180 52.218 52.037 0.001 0.000 1.234 78 A CB -0.772 18.229 19.000 0.001 0.000 0.959 78 A HN 0.428 nan 8.150 nan 0.000 0.451 79 C N -1.519 117.782 119.300 0.002 0.000 3.798 79 C HA 0.748 5.208 4.460 -0.000 0.000 0.303 79 C C 2.373 177.365 174.990 0.003 0.000 3.510 79 C CA 1.107 60.127 59.018 0.003 0.000 1.778 79 C CB 0.520 28.262 27.740 0.004 0.000 3.915 79 C HN 1.976 nan 8.230 nan 0.000 0.510 80 G N -0.085 108.718 108.800 0.004 0.000 2.866 80 G HA2 0.059 4.019 3.960 -0.000 0.000 0.207 80 G HA3 0.059 4.019 3.960 -0.000 0.000 0.207 80 G C 0.109 175.012 174.900 0.005 0.000 1.402 80 G CA 1.270 46.373 45.100 0.005 0.000 0.830 80 G HN 1.249 nan 8.290 nan 0.000 0.644 81 K N -0.827 119.577 120.400 0.007 0.000 6.900 81 K HA -0.122 4.198 4.320 -0.000 0.000 0.714 81 K C -2.519 174.086 176.600 0.009 0.000 2.527 81 K CA 0.041 56.333 56.287 0.008 0.000 1.868 81 K CB -0.651 31.853 32.500 0.006 0.000 2.325 81 K HN 0.223 nan 8.250 nan 0.000 0.231 82 P HA -0.032 nan 4.420 nan 0.000 0.273 82 P C -0.590 176.718 177.300 0.013 0.000 1.252 82 P CA 0.016 63.125 63.100 0.015 0.000 0.809 82 P CB 0.406 32.117 31.700 0.017 0.000 1.017 83 T N -2.242 112.322 114.554 0.016 0.000 2.876 83 T HA 0.626 4.976 4.350 -0.000 0.000 0.289 83 T C -0.383 174.327 174.700 0.017 0.000 1.014 83 T CA -0.946 61.162 62.100 0.014 0.000 0.986 83 T CB 1.396 70.272 68.868 0.013 0.000 1.021 83 T HN 0.185 nan 8.240 nan 0.000 0.458 84 R N 1.217 121.726 120.500 0.015 0.000 2.875 84 R HA 0.834 5.174 4.340 -0.000 0.000 0.251 84 R C -1.125 175.186 176.300 0.018 0.000 1.123 84 R CA -1.087 55.023 56.100 0.017 0.000 1.064 84 R CB 2.170 32.479 30.300 0.015 0.000 1.205 84 R HN 0.551 nan 8.270 nan 0.000 0.503 85 V N 1.294 121.220 119.914 0.020 0.000 2.577 85 V HA 0.449 4.568 4.120 -0.000 0.000 0.303 85 V C -0.458 175.650 176.094 0.024 0.000 1.042 85 V CA -0.867 61.446 62.300 0.022 0.000 0.872 85 V CB 1.750 33.587 31.823 0.023 0.000 0.998 85 V HN 0.632 nan 8.190 nan 0.000 0.423 86 R N 3.108 123.624 120.500 0.025 0.000 2.589 86 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 86 R C 1.288 177.612 176.300 0.041 0.000 0.963 86 R CA -0.684 55.434 56.100 0.031 0.000 0.905 86 R CB 1.679 31.995 30.300 0.027 0.000 1.144 86 R HN 0.839 nan 8.270 nan 0.000 0.459 87 K N 2.011 122.442 120.400 0.053 0.000 2.063 87 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 87 K C 0.262 176.912 176.600 0.083 0.000 1.048 87 K CA 1.507 57.833 56.287 0.065 0.000 0.928 87 K CB -0.083 32.466 32.500 0.081 0.000 0.713 87 K HN 0.628 nan 8.250 nan 0.000 0.442 88 K N -2.350 118.110 120.400 0.101 0.000 3.553 88 K HA -0.211 4.109 4.320 -0.000 0.000 0.303 88 K C -0.250 176.488 176.600 0.229 0.000 1.327 88 K CA 0.881 57.237 56.287 0.116 0.000 0.983 88 K CB -1.756 30.791 32.500 0.078 0.000 1.275 88 K HN 0.396 nan 8.250 nan 0.000 0.453 89 F N -1.850 118.102 119.950 0.003 0.000 2.884 89 F HA -0.331 4.196 4.527 -0.000 0.000 0.294 89 F C 0.604 176.406 175.800 0.003 0.000 0.723 89 F CA 1.892 59.893 58.000 0.003 0.000 1.294 89 F CB -1.238 37.763 39.000 0.003 0.000 1.551 89 F HN 0.279 nan 8.300 nan 0.000 0.363 90 L N -5.596 115.663 121.223 0.060 0.000 1.309 90 L HA 0.199 4.539 4.340 -0.000 0.000 0.043 90 L C 1.235 178.113 176.870 0.014 0.000 1.618 90 L CA -0.387 54.452 54.840 -0.001 0.000 1.058 90 L CB -0.557 41.510 42.059 0.014 0.000 2.052 90 L HN -0.241 nan 8.230 nan 0.000 0.418 91 E N 1.969 122.189 120.200 0.033 0.000 4.327 91 E HA 0.215 4.564 4.350 -0.000 0.000 0.579 91 E C -0.409 176.209 176.600 0.028 0.000 0.402 91 E CA 0.405 56.820 56.400 0.026 0.000 3.827 91 E CB -0.223 29.494 29.700 0.028 0.000 2.359 91 E HN 0.459 nan 8.360 nan 0.000 0.316 92 N N -0.796 117.921 118.700 0.028 0.000 2.839 92 N HA 0.300 5.040 4.740 -0.000 0.000 0.258 92 N C -1.439 174.086 175.510 0.025 0.000 1.150 92 N CA 0.046 53.113 53.050 0.028 0.000 0.957 92 N CB 1.263 39.763 38.487 0.022 0.000 1.560 92 N HN 0.413 nan 8.380 nan 0.000 0.588 93 G N 1.428 110.244 108.800 0.027 0.000 2.605 93 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 93 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 93 G C -1.357 173.555 174.900 0.020 0.000 1.304 93 G CA -0.903 44.210 45.100 0.022 0.000 0.941 93 G HN 0.575 nan 8.290 nan 0.000 0.475 94 K N 0.809 121.219 120.400 0.016 0.000 2.274 94 K HA 0.616 4.936 4.320 -0.000 0.000 0.262 94 K C -0.745 175.862 176.600 0.011 0.000 0.961 94 K CA -0.837 55.459 56.287 0.015 0.000 0.833 94 K CB 2.494 35.002 32.500 0.014 0.000 1.102 94 K HN 0.239 nan 8.250 nan 0.000 0.436 95 K N 3.455 123.862 120.400 0.011 0.000 2.207 95 K HA 0.387 4.707 4.320 -0.000 0.000 0.255 95 K C 0.199 176.804 176.600 0.007 0.000 0.941 95 K CA -0.862 55.430 56.287 0.008 0.000 0.825 95 K CB 1.553 34.057 32.500 0.008 0.000 1.119 95 K HN 0.528 nan 8.250 nan 0.000 0.430 96 I N 0.977 121.551 120.570 0.005 0.000 3.576 96 I HA -0.039 4.131 4.170 -0.000 0.000 0.231 96 I C 0.715 176.835 176.117 0.006 0.000 1.331 96 I CA -0.075 61.228 61.300 0.005 0.000 1.063 96 I CB 0.037 38.039 38.000 0.003 0.000 1.517 96 I HN 0.306 nan 8.210 nan 0.000 0.817 97 R N 1.362 121.866 120.500 0.006 0.000 2.198 97 R HA 0.374 4.714 4.340 -0.000 0.000 0.339 97 R C -0.774 175.529 176.300 0.005 0.000 1.020 97 R CA -0.374 55.730 56.100 0.007 0.000 0.864 97 R CB -0.019 30.285 30.300 0.008 0.000 1.105 97 R HN 0.456 nan 8.270 nan 0.000 0.463 98 V N 4.422 124.338 119.914 0.004 0.000 5.961 98 V HA -0.352 3.768 4.120 -0.000 0.000 0.311 98 V C 0.249 176.344 176.094 0.001 0.000 0.552 98 V CA 1.407 63.709 62.300 0.002 0.000 0.641 98 V CB -2.099 29.726 31.823 0.002 0.000 0.286 98 V HN 0.961 nan 8.190 nan 0.000 0.939 99 C N -1.505 117.796 119.300 0.001 0.000 4.811 99 C HA 0.593 5.053 4.460 -0.000 0.000 0.521 99 C C 1.205 176.195 174.990 -0.000 0.000 1.226 99 C CA 0.258 59.276 59.018 0.000 0.000 2.495 99 C CB 0.053 27.794 27.740 0.001 0.000 3.413 99 C HN 2.435 nan 8.230 nan 0.000 0.465 100 A N 1.455 124.275 122.820 0.001 0.000 3.938 100 A HA 0.178 4.498 4.320 -0.000 0.000 0.617 100 A C 0.115 177.699 177.584 0.001 0.000 0.745 100 A CA 1.448 53.486 52.037 0.001 0.000 0.311 100 A CB -1.373 17.626 19.000 -0.002 0.000 3.551 100 A HN 0.903 nan 8.150 nan 0.000 0.519 101 K N 0.000 120.401 120.400 0.002 0.000 2.780 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 101 K CA 0.000 56.288 56.287 0.002 0.000 0.838 101 K CB 0.000 32.500 32.500 0.000 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543