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 2wro_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 0.000 176.300 176.300 0.000 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 V N 3.536 123.454 119.914 0.006 0.000 1.910 3 V HA -0.484 3.636 4.120 -0.000 0.000 0.081 3 V C 2.045 178.147 176.094 0.013 0.000 0.454 3 V CA 2.464 64.772 62.300 0.014 0.000 1.406 3 V CB -1.682 30.150 31.823 0.014 0.000 1.664 3 V HN 0.843 nan 8.190 nan 0.000 0.866 4 K N 0.032 120.428 120.400 -0.006 0.000 2.063 4 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 4 K C 1.036 177.593 176.600 -0.073 0.000 1.048 4 K CA 1.566 57.832 56.287 -0.034 0.000 0.928 4 K CB -0.194 32.272 32.500 -0.058 0.000 0.713 4 K HN 0.541 nan 8.250 nan 0.000 0.442 5 M N 1.419 120.999 119.600 -0.033 0.000 2.089 5 M HA -0.204 4.276 4.480 -0.000 0.000 0.306 5 M C 1.157 177.530 176.300 0.123 0.000 0.881 5 M CA 1.742 57.068 55.300 0.044 0.000 0.938 5 M CB -0.183 32.467 32.600 0.083 0.000 1.357 5 M HN 0.564 nan 8.290 nan 0.000 0.413 6 H N -1.681 117.393 119.070 0.007 0.000 4.318 6 H HA 0.433 4.989 4.556 0.000 0.000 0.111 6 H C 0.296 175.635 175.328 0.017 0.000 1.240 6 H CA -0.116 55.952 56.048 0.032 0.000 0.981 6 H CB 0.486 30.226 29.762 -0.036 0.000 1.138 6 H HN 0.485 nan 8.280 nan 0.000 0.180 7 V N 0.054 119.853 119.914 -0.193 0.000 5.704 7 V HA 0.303 4.423 4.120 -0.000 0.000 0.094 7 V C -0.171 175.782 176.094 -0.235 0.000 0.856 7 V CA -0.707 61.485 62.300 -0.180 0.000 1.342 7 V CB -0.171 31.555 31.823 -0.162 0.000 2.430 7 V HN 0.115 nan 8.190 nan 0.000 0.384 8 K N 2.350 122.584 120.400 -0.277 0.000 2.213 8 K HA 0.311 4.631 4.320 -0.000 0.000 0.243 8 K C 0.125 176.603 176.600 -0.204 0.000 1.085 8 K CA 0.186 56.355 56.287 -0.196 0.000 0.818 8 K CB -0.037 32.364 32.500 -0.165 0.000 1.106 8 K HN 0.828 nan 8.250 nan 0.000 0.520 9 K N -2.501 117.832 120.400 -0.113 0.000 1.874 9 K HA 0.343 4.663 4.320 -0.000 0.000 0.255 9 K C 0.055 176.630 176.600 -0.041 0.000 0.748 9 K CA -0.654 55.598 56.287 -0.057 0.000 0.571 9 K CB 0.020 32.507 32.500 -0.022 0.000 1.921 9 K HN 0.486 nan 8.250 nan 0.000 0.615 10 G N 2.011 110.798 108.800 -0.021 0.000 3.003 10 G HA2 0.332 4.291 3.960 -0.000 0.000 0.266 10 G HA3 0.332 4.291 3.960 -0.000 0.000 0.266 10 G C -1.059 173.828 174.900 -0.021 0.000 0.755 10 G CA 0.568 45.656 45.100 -0.020 0.000 2.061 10 G HN 0.594 nan 8.290 nan 0.000 0.599 11 D N -1.553 118.830 120.400 -0.028 0.000 2.694 11 D HA 0.254 4.894 4.640 -0.000 0.000 0.260 11 D C -0.168 176.115 176.300 -0.028 0.000 1.250 11 D CA -0.720 53.265 54.000 -0.024 0.000 0.763 11 D CB 0.005 40.791 40.800 -0.022 0.000 1.311 11 D HN -0.077 nan 8.370 nan 0.000 0.420 12 T N 0.056 114.597 114.554 -0.022 0.000 2.908 12 T HA 0.380 4.730 4.350 -0.000 0.000 0.325 12 T C 0.254 174.940 174.700 -0.023 0.000 1.092 12 T CA 0.419 62.507 62.100 -0.020 0.000 1.125 12 T CB 1.017 69.877 68.868 -0.013 0.000 1.016 12 T HN 0.482 nan 8.240 nan 0.000 0.550 13 V N 2.782 122.684 119.914 -0.020 0.000 5.926 13 V HA 0.856 4.976 4.120 -0.000 0.000 0.073 13 V C -1.712 174.377 176.094 -0.009 0.000 0.838 13 V CA -0.096 62.191 62.300 -0.021 0.000 1.270 13 V CB 0.882 32.685 31.823 -0.034 0.000 2.339 13 V HN 0.801 nan 8.190 nan 0.000 0.433 14 L N -0.458 120.762 121.223 -0.005 0.000 3.196 14 L HA 0.568 4.908 4.340 -0.000 0.000 0.224 14 L C -1.896 174.984 176.870 0.017 0.000 0.998 14 L CA -0.075 54.770 54.840 0.009 0.000 1.067 14 L CB 0.897 42.962 42.059 0.010 0.000 1.467 14 L HN 0.388 nan 8.230 nan 0.000 0.412 15 V N 1.359 121.295 119.914 0.037 0.000 2.815 15 V HA 0.969 5.089 4.120 -0.000 0.000 0.314 15 V C 0.513 176.643 176.094 0.059 0.000 1.064 15 V CA 0.239 62.573 62.300 0.056 0.000 0.952 15 V CB 1.296 33.175 31.823 0.093 0.000 1.020 15 V HN 1.130 nan 8.190 nan 0.000 0.439 16 A N 0.853 123.709 122.820 0.061 0.000 2.704 16 A HA 0.323 4.643 4.320 -0.000 0.000 0.260 16 A C 1.493 179.108 177.584 0.053 0.000 1.144 16 A CA 0.588 52.654 52.037 0.048 0.000 0.985 16 A CB -0.060 18.960 19.000 0.033 0.000 1.256 16 A HN 0.991 nan 8.150 nan 0.000 0.598 17 S N 0.342 116.089 115.700 0.078 0.000 2.298 17 S HA 0.168 4.638 4.470 -0.000 0.000 0.261 17 S C 1.585 176.225 174.600 0.066 0.000 1.347 17 S CA 1.677 59.927 58.200 0.084 0.000 2.316 17 S CB -0.958 62.321 63.200 0.131 0.000 0.678 17 S HN 1.070 nan 8.310 nan 0.000 0.358 18 G N 0.360 109.213 108.800 0.089 0.000 2.531 18 G HA2 0.275 4.235 3.960 -0.000 0.000 0.210 18 G HA3 0.275 4.235 3.960 -0.000 0.000 0.210 18 G C 1.068 175.952 174.900 -0.027 0.000 1.547 18 G CA -0.122 45.002 45.100 0.039 0.000 0.740 18 G HN 0.541 nan 8.290 nan 0.000 0.611 19 K N -0.223 120.137 120.400 -0.066 0.000 2.459 19 K HA 0.171 4.491 4.320 -0.000 0.000 0.193 19 K C -0.396 175.690 176.600 -0.857 0.000 1.030 19 K CA 0.482 56.514 56.287 -0.426 0.000 1.026 19 K CB 0.095 32.301 32.500 -0.490 0.000 0.809 19 K HN 0.445 nan 8.250 nan 0.000 0.504 20 Y N 0.141 120.448 120.300 0.012 0.000 2.555 20 Y HA 0.210 4.760 4.550 -0.000 0.000 0.317 20 Y C 0.285 176.191 175.900 0.010 0.000 0.928 20 Y CA -0.786 57.320 58.100 0.011 0.000 1.116 20 Y CB 0.552 39.020 38.460 0.013 0.000 1.169 20 Y HN -0.187 nan 8.280 nan 0.000 0.627 21 K N 1.486 121.915 120.400 0.049 0.000 2.745 21 K HA 0.400 4.720 4.320 -0.000 0.000 0.223 21 K C 0.439 177.058 176.600 0.031 0.000 1.057 21 K CA 0.199 56.510 56.287 0.040 0.000 1.217 21 K CB -0.426 32.081 32.500 0.011 0.000 0.993 21 K HN 0.643 nan 8.250 nan 0.000 0.478 22 G N 1.678 110.507 108.800 0.047 0.000 4.024 22 G HA2 0.099 4.059 3.960 -0.000 0.000 0.237 22 G HA3 0.099 4.059 3.960 -0.000 0.000 0.237 22 G C -1.281 173.648 174.900 0.048 0.000 3.869 22 G CA -0.715 44.406 45.100 0.035 0.000 0.560 22 G HN 0.030 nan 8.290 nan 0.000 0.230 23 R N 0.078 120.618 120.500 0.066 0.000 2.584 23 R HA 0.567 4.907 4.340 -0.000 0.000 0.276 23 R C -1.157 175.172 176.300 0.048 0.000 1.046 23 R CA -0.734 55.407 56.100 0.069 0.000 0.906 23 R CB 2.318 32.691 30.300 0.122 0.000 1.215 23 R HN 0.174 nan 8.270 nan 0.000 0.449 24 V N 1.635 121.569 119.914 0.032 0.000 2.293 24 V HA 0.527 4.647 4.120 -0.000 0.000 0.275 24 V C 0.729 176.830 176.094 0.011 0.000 1.021 24 V CA -0.743 61.567 62.300 0.018 0.000 0.815 24 V CB 1.294 33.125 31.823 0.012 0.000 1.025 24 V HN 0.871 nan 8.190 nan 0.000 0.448 25 G N 3.091 111.893 108.800 0.004 0.000 2.488 25 G HA2 0.519 4.479 3.960 -0.000 0.000 0.318 25 G HA3 0.519 4.479 3.960 -0.000 0.000 0.318 25 G C -0.262 174.631 174.900 -0.011 0.000 1.188 25 G CA -0.557 44.540 45.100 -0.005 0.000 0.944 25 G HN 0.597 nan 8.290 nan 0.000 0.495 26 K N -0.857 119.535 120.400 -0.013 0.000 2.948 26 K HA 0.326 4.646 4.320 -0.000 0.000 0.323 26 K C 0.815 177.403 176.600 -0.021 0.000 1.015 26 K CA -0.604 55.675 56.287 -0.015 0.000 1.117 26 K CB 0.042 32.534 32.500 -0.013 0.000 1.264 26 K HN 0.193 nan 8.250 nan 0.000 0.486 27 V N 1.623 121.525 119.914 -0.020 0.000 3.239 27 V HA -0.176 3.944 4.120 -0.000 0.000 0.297 27 V C 0.893 176.969 176.094 -0.030 0.000 1.206 27 V CA 1.100 63.386 62.300 -0.024 0.000 1.325 27 V CB 0.283 32.093 31.823 -0.020 0.000 0.981 27 V HN 0.733 nan 8.190 nan 0.000 0.513 28 K N 0.501 120.880 120.400 -0.035 0.000 2.373 28 K HA 0.225 4.545 4.320 -0.000 0.000 0.200 28 K C -0.007 176.571 176.600 -0.036 0.000 1.054 28 K CA -0.100 56.162 56.287 -0.041 0.000 1.065 28 K CB 0.307 32.774 32.500 -0.054 0.000 0.886 28 K HN 0.688 nan 8.250 nan 0.000 0.546 29 E N 1.161 121.344 120.200 -0.028 0.000 2.197 29 E HA -0.167 4.183 4.350 -0.000 0.000 0.184 29 E C -0.486 176.100 176.600 -0.024 0.000 1.439 29 E CA 0.300 56.686 56.400 -0.024 0.000 0.688 29 E CB -1.881 27.804 29.700 -0.025 0.000 1.090 29 E HN 0.044 nan 8.360 nan 0.000 0.341 30 V N 1.889 121.794 119.914 -0.014 0.000 3.061 30 V HA -0.158 3.962 4.120 -0.000 0.000 0.306 30 V C 1.854 177.930 176.094 -0.030 0.000 1.118 30 V CA 0.053 62.351 62.300 -0.004 0.000 1.231 30 V CB 0.433 32.296 31.823 0.068 0.000 0.956 30 V HN 0.417 nan 8.190 nan 0.000 0.499 31 L N 4.463 125.650 121.223 -0.061 0.000 2.051 31 L HA 0.116 4.456 4.340 -0.000 0.000 0.202 31 L C 0.026 176.849 176.870 -0.077 0.000 1.097 31 L CA 1.924 56.724 54.840 -0.067 0.000 0.762 31 L CB -1.931 40.086 42.059 -0.069 0.000 0.913 31 L HN 0.675 nan 8.230 nan 0.000 0.447 32 P HA 0.154 nan 4.420 nan 0.000 0.278 32 P C 0.925 178.161 177.300 -0.106 0.000 1.502 32 P CA 0.038 63.002 63.100 -0.227 0.000 1.114 32 P CB 0.613 32.050 31.700 -0.439 0.000 1.541 33 K N 1.565 121.937 120.400 -0.047 0.000 1.980 33 K HA -0.146 4.174 4.320 -0.000 0.000 0.223 33 K C 1.689 178.311 176.600 0.038 0.000 1.052 33 K CA 1.711 57.998 56.287 0.001 0.000 0.974 33 K CB -0.256 32.239 32.500 -0.009 0.000 0.734 33 K HN 0.157 nan 8.250 nan 0.000 0.447 34 K N -0.135 120.277 120.400 0.019 0.000 2.585 34 K HA -0.126 4.194 4.320 -0.000 0.000 0.194 34 K C -0.430 176.221 176.600 0.084 0.000 1.037 34 K CA 0.325 56.633 56.287 0.036 0.000 0.964 34 K CB -0.280 32.227 32.500 0.012 0.000 0.787 34 K HN 0.237 nan 8.250 nan 0.000 0.488 35 Y N -0.547 119.687 120.300 -0.110 0.000 3.004 35 Y HA -0.352 4.198 4.550 -0.000 0.000 0.160 35 Y C -0.179 175.606 175.900 -0.191 0.000 1.739 35 Y CA 0.190 58.189 58.100 -0.169 0.000 0.959 35 Y CB -1.365 36.972 38.460 -0.205 0.000 1.460 35 Y HN 0.247 nan 8.280 nan 0.000 0.385 36 A N 0.292 122.997 122.820 -0.191 0.000 2.985 36 A HA 0.963 5.283 4.320 -0.000 0.000 0.248 36 A C 0.231 177.750 177.584 -0.109 0.000 1.195 36 A CA 0.095 52.053 52.037 -0.131 0.000 0.798 36 A CB 0.880 19.842 19.000 -0.063 0.000 1.376 36 A HN 1.123 nan 8.150 nan 0.000 0.574 37 V N -4.637 115.234 119.914 -0.070 0.000 6.587 37 V HA 0.761 4.881 4.120 -0.000 0.000 0.139 37 V C 0.519 176.582 176.094 -0.052 0.000 1.337 37 V CA 0.620 62.885 62.300 -0.059 0.000 1.043 37 V CB 0.510 32.299 31.823 -0.058 0.000 2.178 37 V HN 1.681 nan 8.190 nan 0.000 0.334 38 I N -2.365 118.171 120.570 -0.057 0.000 4.214 38 I HA 0.068 4.238 4.170 -0.000 0.000 0.340 38 I C 0.730 176.807 176.117 -0.067 0.000 0.542 38 I CA 1.154 62.419 61.300 -0.059 0.000 1.332 38 I CB -0.613 37.360 38.000 -0.046 0.000 3.575 38 I HN 0.802 nan 8.210 nan 0.000 1.043 39 V N 1.356 121.234 119.914 -0.060 0.000 0.691 39 V HA -0.404 3.716 4.120 -0.000 0.000 0.092 39 V C 1.417 177.480 176.094 -0.051 0.000 0.774 39 V CA 2.250 64.516 62.300 -0.056 0.000 3.098 39 V CB -1.104 30.676 31.823 -0.072 0.000 0.184 39 V HN 0.567 nan 8.190 nan 0.000 0.074 40 E N -0.140 120.028 120.200 -0.053 0.000 2.673 40 E HA 0.260 4.610 4.350 -0.000 0.000 0.215 40 E C 0.543 177.115 176.600 -0.046 0.000 0.935 40 E CA 0.800 57.176 56.400 -0.040 0.000 1.341 40 E CB 1.239 30.927 29.700 -0.020 0.000 1.277 40 E HN 0.838 nan 8.360 nan 0.000 0.667 41 G N 0.653 109.405 108.800 -0.080 0.000 2.695 41 G HA2 0.439 4.399 3.960 -0.000 0.000 0.213 41 G HA3 0.439 4.399 3.960 -0.000 0.000 0.213 41 G C 0.092 174.831 174.900 -0.268 0.000 1.406 41 G CA 0.017 45.054 45.100 -0.104 0.000 1.049 41 G HN -0.048 nan 8.290 nan 0.000 0.573 42 V N 0.490 120.031 119.914 -0.623 0.000 3.726 42 V HA -0.124 3.996 4.120 -0.000 0.000 0.523 42 V C -0.301 175.665 176.094 -0.215 0.000 0.682 42 V CA 1.350 63.234 62.300 -0.693 0.000 2.072 42 V CB -1.741 29.679 31.823 -0.671 0.000 2.478 42 V HN 1.771 nan 8.190 nan 0.000 0.514 43 N N 2.453 121.111 118.700 -0.069 0.000 3.322 43 N HA 0.815 5.555 4.740 -0.000 0.000 0.233 43 N C -1.664 173.862 175.510 0.027 0.000 1.399 43 N CA -1.005 52.034 53.050 -0.018 0.000 0.894 43 N CB 1.390 39.872 38.487 -0.008 0.000 1.440 43 N HN 0.456 nan 8.380 nan 0.000 0.503 44 I N -0.163 120.417 120.570 0.016 0.000 2.894 44 I HA 0.407 4.577 4.170 -0.000 0.000 0.302 44 I C -0.901 175.225 176.117 0.016 0.000 1.188 44 I CA -0.917 60.400 61.300 0.029 0.000 1.014 44 I CB 2.504 40.520 38.000 0.027 0.000 1.242 44 I HN 0.488 nan 8.210 nan 0.000 0.430 45 V N 5.380 125.316 119.914 0.037 0.000 2.389 45 V HA 0.272 4.392 4.120 -0.000 0.000 0.264 45 V C 0.914 177.009 176.094 0.001 0.000 1.049 45 V CA -0.621 61.701 62.300 0.037 0.000 0.932 45 V CB 0.279 32.173 31.823 0.119 0.000 1.011 45 V HN 0.622 nan 8.190 nan 0.000 0.475 46 K N 3.657 123.986 120.400 -0.119 0.000 2.410 46 K HA 0.262 4.582 4.320 -0.000 0.000 0.259 46 K C -0.261 176.153 176.600 -0.310 0.000 1.099 46 K CA -0.032 56.142 56.287 -0.190 0.000 0.844 46 K CB 0.209 32.569 32.500 -0.234 0.000 1.096 46 K HN 0.553 nan 8.250 nan 0.000 0.504 47 K N -0.221 119.984 120.400 -0.325 0.000 2.762 47 K HA 0.399 4.719 4.320 -0.000 0.000 0.272 47 K C -1.574 174.922 176.600 -0.173 0.000 1.093 47 K CA -0.327 55.847 56.287 -0.188 0.000 1.048 47 K CB 1.928 34.493 32.500 0.107 0.000 1.304 47 K HN 0.569 nan 8.250 nan 0.000 0.511 48 A N 1.060 123.712 122.820 -0.280 0.000 2.556 48 A HA 0.691 5.011 4.320 -0.000 0.000 0.294 48 A C -0.149 177.443 177.584 0.014 0.000 1.091 48 A CA -0.718 51.255 52.037 -0.107 0.000 0.704 48 A CB 1.361 20.270 19.000 -0.152 0.000 1.300 48 A HN 0.291 nan 8.150 nan 0.000 0.406 49 V N 0.302 120.234 119.914 0.030 0.000 3.346 49 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 49 V C 0.126 176.243 176.094 0.039 0.000 1.457 49 V CA -0.097 62.238 62.300 0.058 0.000 1.069 49 V CB -0.712 31.145 31.823 0.057 0.000 0.944 49 V HN 0.890 nan 8.190 nan 0.000 0.449 50 R N 0.035 120.547 120.500 0.020 0.000 1.245 50 R HA -0.103 4.237 4.340 -0.000 0.000 0.421 50 R C 0.541 176.850 176.300 0.016 0.000 1.297 50 R CA 0.612 56.725 56.100 0.022 0.000 0.855 50 R CB -1.303 29.022 30.300 0.042 0.000 2.846 50 R HN 0.133 nan 8.270 nan 0.000 0.507 51 V N 2.526 122.444 119.914 0.008 0.000 2.254 51 V HA -0.297 3.823 4.120 -0.000 0.000 0.242 51 V C 1.412 177.508 176.094 0.004 0.000 1.024 51 V CA 2.486 64.788 62.300 0.003 0.000 1.009 51 V CB -0.485 31.338 31.823 -0.001 0.000 0.653 51 V HN 0.934 nan 8.190 nan 0.000 0.474 52 S N -0.666 115.034 115.700 -0.000 0.000 2.080 52 S HA 0.438 4.908 4.470 -0.000 0.000 0.162 52 S C -2.296 172.298 174.600 -0.011 0.000 1.618 52 S CA -1.256 56.939 58.200 -0.008 0.000 1.200 52 S CB 0.469 63.658 63.200 -0.017 0.000 1.135 52 S HN 0.404 nan 8.310 nan 0.000 0.455 53 P HA -0.171 nan 4.420 nan 0.000 0.055 53 P C -0.102 177.197 177.300 -0.002 0.000 0.646 53 P CA 0.835 63.950 63.100 0.025 0.000 1.019 53 P CB -0.428 31.291 31.700 0.032 0.000 1.716 54 K N 2.300 122.660 120.400 -0.066 0.000 2.270 54 K HA 0.081 4.401 4.320 -0.000 0.000 0.276 54 K C -0.055 176.470 176.600 -0.126 0.000 1.023 54 K CA -0.594 55.548 56.287 -0.242 0.000 0.955 54 K CB 0.119 32.331 32.500 -0.480 0.000 0.975 54 K HN 0.220 nan 8.250 nan 0.000 0.471 55 Y N 0.499 120.800 120.300 0.002 0.000 2.915 55 Y HA -0.260 4.290 4.550 0.000 0.000 0.172 55 Y C -2.131 173.771 175.900 0.005 0.000 1.611 55 Y CA -0.741 57.361 58.100 0.003 0.000 0.967 55 Y CB -2.820 35.642 38.460 0.003 0.000 1.533 55 Y HN 0.809 nan 8.280 nan 0.000 0.340 56 P HA -0.318 nan 4.420 nan 0.000 0.259 56 P C 0.705 178.063 177.300 0.096 0.000 1.200 56 P CA 1.673 64.830 63.100 0.096 0.000 1.233 56 P CB 0.175 31.918 31.700 0.072 0.000 0.678 57 Q N -0.671 119.172 119.800 0.071 0.000 2.579 57 Q HA -0.112 4.228 4.340 -0.000 0.000 0.390 57 Q C 1.308 177.347 176.000 0.065 0.000 1.327 57 Q CA 1.764 57.606 55.803 0.065 0.000 1.085 57 Q CB -0.373 28.399 28.738 0.057 0.000 1.226 57 Q HN 0.646 nan 8.270 nan 0.000 0.471 58 G N 0.037 108.872 108.800 0.058 0.000 2.534 58 G HA2 0.529 4.489 3.960 -0.000 0.000 0.224 58 G HA3 0.529 4.489 3.960 -0.000 0.000 0.224 58 G C 0.307 175.229 174.900 0.035 0.000 1.822 58 G CA 0.821 45.941 45.100 0.034 0.000 0.805 58 G HN 1.014 nan 8.290 nan 0.000 0.649 59 G N -1.445 107.392 108.800 0.062 0.000 2.280 59 G HA2 0.269 4.229 3.960 -0.000 0.000 0.277 59 G HA3 0.269 4.229 3.960 -0.000 0.000 0.277 59 G C -1.597 173.374 174.900 0.118 0.000 1.288 59 G CA -0.534 44.663 45.100 0.162 0.000 1.075 59 G HN 0.710 nan 8.290 nan 0.000 0.480 60 F N 0.651 120.603 119.950 0.003 0.000 2.902 60 F HA 0.720 5.247 4.527 -0.000 0.000 0.368 60 F C 0.789 176.590 175.800 0.002 0.000 1.202 60 F CA -0.462 57.540 58.000 0.004 0.000 1.109 60 F CB 1.171 40.174 39.000 0.005 0.000 1.418 60 F HN 0.497 nan 8.300 nan 0.000 0.527 61 I N -0.656 119.942 120.570 0.046 0.000 3.585 61 I HA 0.079 4.249 4.170 -0.000 0.000 0.267 61 I C -0.203 175.908 176.117 -0.011 0.000 1.059 61 I CA -0.171 61.150 61.300 0.036 0.000 1.431 61 I CB 0.285 38.299 38.000 0.023 0.000 1.925 61 I HN 0.319 nan 8.210 nan 0.000 0.370 62 E N 1.179 121.348 120.200 -0.051 0.000 7.529 62 E HA -0.111 4.239 4.350 -0.000 0.000 0.329 62 E C -0.529 176.047 176.600 -0.040 0.000 1.435 62 E CA 0.735 57.096 56.400 -0.065 0.000 2.539 62 E CB -0.427 29.227 29.700 -0.077 0.000 1.488 62 E HN 0.283 nan 8.360 nan 0.000 0.448 63 K N 0.239 120.615 120.400 -0.041 0.000 2.303 63 K HA 0.477 4.797 4.320 -0.000 0.000 0.233 63 K C 0.349 176.930 176.600 -0.031 0.000 1.046 63 K CA -0.493 55.774 56.287 -0.033 0.000 0.895 63 K CB 0.882 33.361 32.500 -0.035 0.000 1.220 63 K HN 0.397 nan 8.250 nan 0.000 0.470 64 E N -0.077 120.101 120.200 -0.035 0.000 4.521 64 E HA 0.277 4.627 4.350 -0.000 0.000 0.562 64 E C -0.855 175.713 176.600 -0.054 0.000 1.127 64 E CA 0.080 56.452 56.400 -0.047 0.000 3.733 64 E CB 0.135 29.803 29.700 -0.054 0.000 1.950 64 E HN 0.523 nan 8.360 nan 0.000 0.434 65 A N 0.452 123.229 122.820 -0.072 0.000 2.483 65 A HA 0.329 4.649 4.320 -0.000 0.000 0.315 65 A C -2.741 174.794 177.584 -0.082 0.000 1.027 65 A CA -1.105 50.892 52.037 -0.067 0.000 0.996 65 A CB 0.187 19.151 19.000 -0.060 0.000 1.288 65 A HN 0.152 nan 8.150 nan 0.000 0.371 66 P HA 0.472 nan 4.420 nan 0.000 0.279 66 P C 0.034 177.305 177.300 -0.048 0.000 1.278 66 P CA 0.091 63.160 63.100 -0.052 0.000 0.846 66 P CB 0.359 32.039 31.700 -0.035 0.000 1.218 67 L N -3.746 117.462 121.223 -0.025 0.000 3.140 67 L HA 0.308 4.648 4.340 -0.000 0.000 0.297 67 L C -1.217 175.683 176.870 0.049 0.000 0.958 67 L CA -0.755 54.095 54.840 0.018 0.000 1.030 67 L CB 1.253 43.310 42.059 -0.003 0.000 1.612 67 L HN 0.324 nan 8.230 nan 0.000 0.363 68 H N 0.711 119.806 119.070 0.042 0.000 2.620 68 H HA 0.427 4.983 4.556 -0.000 0.000 0.313 68 H C 0.424 175.788 175.328 0.059 0.000 1.075 68 H CA 0.598 56.697 56.048 0.085 0.000 1.397 68 H CB 2.153 31.981 29.762 0.110 0.000 1.446 68 H HN 0.734 nan 8.280 nan 0.000 0.493 69 A N 3.478 126.293 122.820 -0.008 0.000 2.225 69 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 69 A C 2.231 179.932 177.584 0.196 0.000 1.164 69 A CA 1.477 53.523 52.037 0.015 0.000 0.710 69 A CB -0.181 18.736 19.000 -0.138 0.000 0.780 69 A HN 0.615 nan 8.150 nan 0.000 0.473 70 S N -0.731 115.285 115.700 0.526 0.000 2.501 70 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 70 S C 1.012 175.705 174.600 0.154 0.000 0.997 70 S CA 0.242 58.635 58.200 0.322 0.000 0.919 70 S CB -0.177 63.169 63.200 0.244 0.000 0.778 70 S HN 0.532 nan 8.310 nan 0.000 0.523 71 K N 2.227 122.726 120.400 0.165 0.000 3.127 71 K HA 0.297 4.617 4.320 -0.000 0.000 0.236 71 K C -0.851 175.792 176.600 0.070 0.000 1.271 71 K CA -0.266 56.078 56.287 0.095 0.000 1.224 71 K CB 0.716 33.276 32.500 0.101 0.000 1.482 71 K HN 0.335 nan 8.250 nan 0.000 0.435 72 V N -2.457 117.488 119.914 0.050 0.000 2.969 72 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 72 V C -1.219 174.881 176.094 0.009 0.000 1.192 72 V CA -1.280 61.033 62.300 0.021 0.000 0.962 72 V CB 2.184 34.004 31.823 -0.005 0.000 1.045 72 V HN 0.164 nan 8.190 nan 0.000 0.428 73 R N 3.865 124.368 120.500 0.005 0.000 2.343 73 R HA 0.564 4.904 4.340 -0.000 0.000 0.320 73 R C -2.526 173.768 176.300 -0.010 0.000 0.956 73 R CA -2.052 54.049 56.100 0.001 0.000 0.836 73 R CB 2.416 32.720 30.300 0.008 0.000 1.151 73 R HN 0.608 nan 8.270 nan 0.000 0.450 74 P HA 0.057 nan 4.420 nan 0.000 0.304 74 P C -0.089 177.203 177.300 -0.014 0.000 1.332 74 P CA 0.011 63.097 63.100 -0.023 0.000 0.807 74 P CB 0.686 32.372 31.700 -0.024 0.000 1.545 75 I N -4.294 116.269 120.570 -0.012 0.000 2.600 75 I HA 0.354 4.524 4.170 -0.000 0.000 0.309 75 I C -1.813 174.301 176.117 -0.006 0.000 1.966 75 I CA 0.062 61.357 61.300 -0.008 0.000 0.925 75 I CB 1.488 39.484 38.000 -0.007 0.000 1.481 75 I HN 0.723 nan 8.210 nan 0.000 0.652 76 C N 3.744 123.042 119.300 -0.004 0.000 1.507 76 C HA 0.110 4.570 4.460 -0.000 0.000 0.168 76 C C -2.615 172.375 174.990 -0.001 0.000 0.610 76 C CA -0.633 58.383 59.018 -0.003 0.000 0.746 76 C CB -0.306 27.432 27.740 -0.003 0.000 2.640 76 C HN 0.804 nan 8.230 nan 0.000 0.851 77 P HA -0.041 nan 4.420 nan 0.000 0.016 77 P C 0.183 177.483 177.300 0.001 0.000 0.560 77 P CA 2.442 65.543 63.100 0.000 0.000 1.031 77 P CB -0.607 31.094 31.700 0.001 0.000 1.898 78 A N -1.952 120.869 122.820 0.001 0.000 3.790 78 A HA 0.362 4.682 4.320 -0.000 0.000 0.080 78 A C 0.501 178.087 177.584 0.002 0.000 1.311 78 A CA 0.100 52.138 52.037 0.002 0.000 1.501 78 A CB -0.688 18.313 19.000 0.002 0.000 1.478 78 A HN 0.451 nan 8.150 nan 0.000 0.670 79 C N -2.197 117.104 119.300 0.002 0.000 3.890 79 C HA 0.745 5.205 4.460 -0.000 0.000 0.125 79 C C 2.104 177.095 174.990 0.002 0.000 2.769 79 C CA 1.119 60.139 59.018 0.003 0.000 1.792 79 C CB 0.395 28.137 27.740 0.004 0.000 3.410 79 C HN 2.195 nan 8.230 nan 0.000 0.429 80 G N 0.501 109.303 108.800 0.003 0.000 2.776 80 G HA2 0.054 4.014 3.960 -0.000 0.000 0.209 80 G HA3 0.054 4.014 3.960 -0.000 0.000 0.209 80 G C 0.674 175.575 174.900 0.001 0.000 1.145 80 G CA 0.291 45.392 45.100 0.002 0.000 0.791 80 G HN 0.936 nan 8.290 nan 0.000 0.530 81 K N 1.450 121.851 120.400 0.001 0.000 2.419 81 K HA -0.092 4.228 4.320 -0.000 0.000 0.258 81 K C -1.830 174.769 176.600 -0.000 0.000 1.089 81 K CA -0.556 55.732 56.287 0.001 0.000 1.180 81 K CB 0.349 32.850 32.500 0.001 0.000 0.778 81 K HN 0.089 nan 8.250 nan 0.000 0.492 82 P HA -0.088 nan 4.420 nan 0.000 0.276 82 P C -0.609 176.690 177.300 -0.001 0.000 1.264 82 P CA -0.026 63.074 63.100 0.001 0.000 0.815 82 P CB 0.411 32.115 31.700 0.006 0.000 1.121 83 T N -0.685 113.868 114.554 -0.001 0.000 2.893 83 T HA 0.356 4.706 4.350 -0.000 0.000 0.324 83 T C 0.026 174.728 174.700 0.004 0.000 1.082 83 T CA -0.666 61.434 62.100 -0.001 0.000 0.983 83 T CB -0.131 68.732 68.868 -0.008 0.000 1.005 83 T HN 0.161 nan 8.240 nan 0.000 0.475 84 R N 2.823 123.326 120.500 0.006 0.000 2.696 84 R HA 0.808 5.148 4.340 -0.000 0.000 0.218 84 R C -0.571 175.734 176.300 0.009 0.000 1.202 84 R CA -0.557 55.548 56.100 0.008 0.000 1.043 84 R CB 0.442 30.748 30.300 0.009 0.000 1.292 84 R HN 0.524 nan 8.270 nan 0.000 0.521 85 V N -0.873 119.047 119.914 0.011 0.000 3.232 85 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 85 V C -0.798 175.305 176.094 0.015 0.000 1.311 85 V CA -0.952 61.356 62.300 0.012 0.000 1.061 85 V CB 2.023 33.853 31.823 0.012 0.000 1.085 85 V HN 0.727 nan 8.190 nan 0.000 0.447 86 R N 0.396 120.907 120.500 0.018 0.000 3.018 86 R HA 0.611 4.951 4.340 -0.000 0.000 0.243 86 R C 0.210 176.527 176.300 0.028 0.000 1.315 86 R CA -0.126 55.989 56.100 0.025 0.000 1.039 86 R CB 1.973 32.292 30.300 0.031 0.000 1.315 86 R HN 0.873 nan 8.270 nan 0.000 0.492 87 K N -0.368 120.056 120.400 0.041 0.000 2.504 87 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 87 K C -0.050 176.600 176.600 0.083 0.000 1.350 87 K CA -0.145 56.168 56.287 0.043 0.000 0.953 87 K CB 0.504 33.014 32.500 0.017 0.000 1.243 87 K HN 0.401 nan 8.250 nan 0.000 0.534 88 K N -0.143 120.331 120.400 0.123 0.000 3.130 88 K HA -0.225 4.095 4.320 -0.000 0.000 0.282 88 K C -0.324 176.456 176.600 0.301 0.000 1.145 88 K CA 1.046 57.430 56.287 0.162 0.000 0.831 88 K CB -2.115 30.439 32.500 0.090 0.000 1.226 88 K HN 0.444 nan 8.250 nan 0.000 0.478 89 F N -3.450 116.501 119.950 0.001 0.000 2.498 89 F HA -0.318 4.209 4.527 -0.000 0.000 0.563 89 F C 0.503 176.304 175.800 0.001 0.000 0.514 89 F CA 1.875 59.875 58.000 0.001 0.000 1.189 89 F CB -0.700 38.301 39.000 0.001 0.000 1.924 89 F HN 0.245 nan 8.300 nan 0.000 0.261 90 L N -3.845 117.467 121.223 0.150 0.000 2.977 90 L HA 0.624 4.964 4.340 -0.000 0.000 0.338 90 L C -0.232 176.672 176.870 0.056 0.000 1.291 90 L CA -0.356 54.531 54.840 0.078 0.000 0.747 90 L CB 0.760 42.873 42.059 0.090 0.000 1.160 90 L HN -0.012 nan 8.230 nan 0.000 0.567 91 E N 1.012 121.242 120.200 0.049 0.000 2.269 91 E HA 0.426 4.776 4.350 -0.000 0.000 0.243 91 E C -1.252 175.364 176.600 0.027 0.000 1.114 91 E CA -0.481 55.940 56.400 0.036 0.000 0.896 91 E CB 1.821 31.546 29.700 0.041 0.000 1.811 91 E HN 0.258 nan 8.360 nan 0.000 0.472 92 N N -0.514 118.200 118.700 0.024 0.000 2.471 92 N HA 0.168 4.908 4.740 -0.000 0.000 0.253 92 N C -0.677 174.844 175.510 0.017 0.000 1.451 92 N CA 0.399 53.460 53.050 0.019 0.000 1.068 92 N CB 0.408 38.903 38.487 0.014 0.000 1.396 92 N HN 0.437 nan 8.380 nan 0.000 0.524 93 G N 0.988 109.800 108.800 0.019 0.000 2.594 93 G HA2 0.233 4.193 3.960 -0.000 0.000 0.243 93 G HA3 0.233 4.193 3.960 -0.000 0.000 0.243 93 G C -0.146 174.762 174.900 0.013 0.000 1.229 93 G CA -0.358 44.751 45.100 0.015 0.000 0.843 93 G HN 0.452 nan 8.290 nan 0.000 0.578 94 K N -0.065 120.341 120.400 0.009 0.000 2.172 94 K HA 0.591 4.911 4.320 -0.000 0.000 0.276 94 K C -0.481 176.122 176.600 0.006 0.000 1.013 94 K CA -0.799 55.492 56.287 0.007 0.000 0.913 94 K CB 1.709 34.211 32.500 0.003 0.000 1.055 94 K HN 0.410 nan 8.250 nan 0.000 0.461 95 K N 4.829 125.233 120.400 0.007 0.000 2.535 95 K HA 0.243 4.563 4.320 -0.000 0.000 0.250 95 K C -0.253 176.350 176.600 0.005 0.000 0.948 95 K CA -0.893 55.397 56.287 0.006 0.000 0.796 95 K CB 1.076 33.582 32.500 0.009 0.000 1.216 95 K HN 0.859 nan 8.250 nan 0.000 0.432 96 I N 0.973 121.545 120.570 0.002 0.000 2.892 96 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 96 I C 0.322 176.441 176.117 0.004 0.000 1.205 96 I CA -0.595 60.706 61.300 0.002 0.000 1.409 96 I CB 0.324 38.324 38.000 0.000 0.000 1.367 96 I HN 0.660 nan 8.210 nan 0.000 0.597 97 R N 3.933 124.435 120.500 0.005 0.000 2.480 97 R HA 0.262 4.602 4.340 -0.000 0.000 0.303 97 R C -0.174 176.129 176.300 0.005 0.000 0.985 97 R CA -0.487 55.616 56.100 0.006 0.000 1.051 97 R CB 0.276 30.579 30.300 0.006 0.000 0.935 97 R HN 0.593 nan 8.270 nan 0.000 0.410 98 V N 2.742 122.660 119.914 0.006 0.000 6.016 98 V HA -0.331 3.789 4.120 -0.000 0.000 0.265 98 V C 0.134 176.231 176.094 0.005 0.000 0.621 98 V CA 1.419 63.722 62.300 0.006 0.000 0.592 98 V CB -2.174 29.652 31.823 0.005 0.000 0.298 98 V HN 1.083 nan 8.190 nan 0.000 0.615 99 C N 0.496 119.799 119.300 0.005 0.000 3.127 99 C HA 0.663 5.123 4.460 -0.000 0.000 0.306 99 C C -0.322 174.670 174.990 0.004 0.000 1.339 99 C CA 0.360 59.380 59.018 0.004 0.000 1.171 99 C CB 0.878 28.619 27.740 0.002 0.000 1.443 99 C HN 2.083 nan 8.230 nan 0.000 0.416 100 A N 1.750 124.572 122.820 0.003 0.000 2.454 100 A HA 0.851 5.170 4.320 -0.000 0.000 0.302 100 A C -0.267 177.318 177.584 0.001 0.000 1.079 100 A CA 0.606 52.645 52.037 0.003 0.000 0.731 100 A CB 1.386 20.388 19.000 0.003 0.000 1.299 100 A HN 1.465 nan 8.150 nan 0.000 0.413 101 K N -1.612 118.789 120.400 0.002 0.000 2.104 101 K HA -0.115 4.205 4.320 -0.000 0.000 0.393 101 K C -0.018 176.580 176.600 -0.003 0.000 1.666 101 K CA 1.628 57.915 56.287 0.000 0.000 0.850 101 K CB -1.205 31.294 32.500 -0.001 0.000 1.151 101 K HN 2.530 nan 8.250 nan 0.000 0.823 102 C N 0.000 119.296 119.300 -0.006 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