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 1i81_1_B DATA FIRST_RESID 8 DATA SEQUENCE RVNVQRPLDA LGNSLNSPVI IKLKGDREFR GVLKSFDLHM NLVLNDAEEL DATA SEQUENCE EDGEVTRRLG TVLIRGDNIV YISP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.300 176.300 0.000 0.000 0.000 8 R CA 0.000 56.099 56.100 -0.001 0.000 0.000 8 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 9 V N 2.932 122.845 119.914 -0.002 0.000 2.547 9 V HA 0.291 4.412 4.120 0.001 0.000 0.299 9 V C -0.132 175.963 176.094 0.000 0.000 1.040 9 V CA -0.868 61.431 62.300 -0.001 0.000 0.913 9 V CB 1.532 33.350 31.823 -0.008 0.000 0.992 9 V HN 0.286 nan 8.190 nan 0.000 0.449 10 N N 2.743 121.445 118.700 0.004 0.000 2.447 10 N HA -0.030 4.711 4.740 0.001 0.000 0.263 10 N C 1.270 176.781 175.510 0.002 0.000 1.226 10 N CA 0.262 53.314 53.050 0.004 0.000 0.906 10 N CB 1.765 40.256 38.487 0.008 0.000 1.060 10 N HN 0.657 nan 8.380 nan 0.000 0.468 11 V N 1.874 121.788 119.914 0.001 0.000 2.944 11 V HA -0.191 3.929 4.120 0.001 0.000 0.265 11 V C 1.373 177.467 176.094 0.000 0.000 1.125 11 V CA 1.559 63.858 62.300 -0.001 0.000 1.145 11 V CB -0.570 31.253 31.823 -0.001 0.000 0.725 11 V HN 0.698 nan 8.190 nan 0.000 0.510 12 Q N -0.238 119.564 119.800 0.003 0.000 2.189 12 Q HA 0.352 4.692 4.340 0.001 0.000 0.223 12 Q C 0.263 176.266 176.000 0.006 0.000 0.828 12 Q CA -0.145 55.660 55.803 0.004 0.000 0.967 12 Q CB 0.648 29.388 28.738 0.004 0.000 1.139 12 Q HN 0.633 nan 8.270 nan 0.000 0.497 13 R N 1.023 121.527 120.500 0.007 0.000 2.564 13 R HA 0.196 4.537 4.340 0.001 0.000 0.282 13 R C -2.157 174.147 176.300 0.006 0.000 1.573 13 R CA -1.425 54.682 56.100 0.011 0.000 1.588 13 R CB 0.914 31.226 30.300 0.019 0.000 1.154 13 R HN 0.002 nan 8.270 nan 0.000 0.606 14 P HA -0.167 nan 4.420 nan 0.000 0.218 14 P C 1.011 178.292 177.300 -0.030 0.000 1.146 14 P CA 0.892 63.984 63.100 -0.013 0.000 0.813 14 P CB 0.389 32.083 31.700 -0.010 0.000 0.778 15 L N -0.016 121.197 121.223 -0.018 0.000 2.465 15 L HA -0.062 4.278 4.340 0.001 0.000 0.224 15 L C 1.669 178.512 176.870 -0.045 0.000 1.145 15 L CA 1.517 56.330 54.840 -0.045 0.000 0.834 15 L CB -1.326 40.761 42.059 0.047 0.000 0.944 15 L HN -0.128 nan 8.230 nan 0.000 0.451 16 D N -0.464 119.937 120.400 0.003 0.000 2.350 16 D HA -0.077 4.563 4.640 0.001 0.000 0.216 16 D C 2.179 178.464 176.300 -0.025 0.000 0.968 16 D CA 1.029 55.043 54.000 0.024 0.000 0.894 16 D CB 0.133 40.949 40.800 0.028 0.000 0.909 16 D HN 0.323 nan 8.370 nan 0.000 0.520 17 A N 0.134 122.913 122.820 -0.069 0.000 2.015 17 A HA -0.053 4.268 4.320 0.001 0.000 0.219 17 A C 2.209 179.706 177.584 -0.146 0.000 1.163 17 A CA 0.619 52.608 52.037 -0.081 0.000 0.646 17 A CB -0.353 18.603 19.000 -0.074 0.000 0.806 17 A HN 0.216 nan 8.150 nan 0.000 0.448 18 L N -1.312 119.731 121.223 -0.300 0.000 2.127 18 L HA 0.016 4.357 4.340 0.001 0.000 0.203 18 L C 2.811 179.506 176.870 -0.292 0.000 1.080 18 L CA 0.857 55.370 54.840 -0.545 0.000 0.768 18 L CB -0.816 40.426 42.059 -1.361 0.000 0.924 18 L HN 0.460 nan 8.230 nan 0.000 0.444 19 G N 0.271 109.042 108.800 -0.048 0.000 2.442 19 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 19 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 19 G C 1.287 176.259 174.900 0.120 0.000 1.141 19 G CA 0.669 45.930 45.100 0.268 0.000 0.763 19 G HN 0.308 nan 8.290 nan 0.000 0.554 20 N N 0.538 119.262 118.700 0.040 0.000 2.512 20 N HA -0.005 4.735 4.740 0.001 0.000 0.183 20 N C 1.661 177.182 175.510 0.018 0.000 1.073 20 N CA 0.690 53.755 53.050 0.025 0.000 0.911 20 N CB 0.154 38.644 38.487 0.005 0.000 0.964 20 N HN 0.200 nan 8.380 nan 0.000 0.447 21 S N -0.111 115.593 115.700 0.008 0.000 2.554 21 S HA 0.278 4.749 4.470 0.001 0.000 0.226 21 S C 0.526 175.148 174.600 0.037 0.000 0.980 21 S CA -0.405 57.800 58.200 0.008 0.000 0.939 21 S CB 0.596 63.781 63.200 -0.025 0.000 0.832 21 S HN 0.173 nan 8.310 nan 0.000 0.486 22 L N 2.812 124.082 121.223 0.078 0.000 2.525 22 L HA 0.074 4.415 4.340 0.001 0.000 0.278 22 L C 0.524 177.430 176.870 0.059 0.000 1.218 22 L CA -0.022 54.878 54.840 0.099 0.000 0.878 22 L CB -0.053 42.080 42.059 0.124 0.000 1.127 22 L HN 0.276 nan 8.230 nan 0.000 0.492 23 N N 0.327 119.058 118.700 0.052 0.000 2.800 23 N HA -0.170 4.570 4.740 0.001 0.000 0.250 23 N C -0.443 175.085 175.510 0.030 0.000 1.078 23 N CA 1.068 54.140 53.050 0.037 0.000 0.804 23 N CB -0.868 37.638 38.487 0.031 0.000 1.135 23 N HN 0.582 nan 8.380 nan 0.000 0.565 24 S N 0.129 115.847 115.700 0.030 0.000 2.607 24 S HA 0.644 5.115 4.470 0.001 0.000 0.303 24 S C -2.472 172.142 174.600 0.024 0.000 1.086 24 S CA -1.017 57.197 58.200 0.024 0.000 0.995 24 S CB 2.744 65.956 63.200 0.019 0.000 1.084 24 S HN -0.106 nan 8.310 nan 0.000 0.507 25 P HA 0.304 nan 4.420 nan 0.000 0.271 25 P C -1.061 176.255 177.300 0.027 0.000 1.216 25 P CA -0.330 62.786 63.100 0.027 0.000 0.776 25 P CB 0.527 32.242 31.700 0.026 0.000 0.881 26 V N 0.665 120.598 119.914 0.033 0.000 3.114 26 V HA 0.615 4.736 4.120 0.001 0.000 0.308 26 V C -0.946 175.178 176.094 0.049 0.000 1.168 26 V CA -0.997 61.323 62.300 0.033 0.000 1.015 26 V CB 2.117 33.951 31.823 0.018 0.000 1.050 26 V HN 0.258 nan 8.190 nan 0.000 0.433 27 I N 3.543 124.148 120.570 0.059 0.000 2.404 27 I HA 0.554 4.724 4.170 0.001 0.000 0.293 27 I C -0.932 175.211 176.117 0.044 0.000 0.992 27 I CA -0.697 60.642 61.300 0.066 0.000 1.149 27 I CB 1.917 39.969 38.000 0.087 0.000 1.315 27 I HN 0.454 nan 8.210 nan 0.000 0.446 28 I N 5.431 126.014 120.570 0.022 0.000 2.406 28 I HA 0.383 4.554 4.170 0.001 0.000 0.290 28 I C -0.284 175.744 176.117 -0.148 0.000 0.999 28 I CA -0.961 60.313 61.300 -0.043 0.000 1.124 28 I CB 1.444 39.461 38.000 0.030 0.000 1.289 28 I HN 0.422 nan 8.210 nan 0.000 0.441 29 K N 6.793 126.939 120.400 -0.423 0.000 2.307 29 K HA 0.668 4.989 4.320 0.001 0.000 0.263 29 K C -1.156 175.265 176.600 -0.298 0.000 0.973 29 K CA -0.252 55.730 56.287 -0.510 0.000 0.846 29 K CB 0.968 32.722 32.500 -1.243 0.000 1.100 29 K HN 0.537 nan 8.250 nan 0.000 0.438 30 L N 3.132 124.279 121.223 -0.127 0.000 2.358 30 L HA 0.495 4.835 4.340 0.001 0.000 0.268 30 L C 0.265 177.112 176.870 -0.039 0.000 1.032 30 L CA -1.222 53.587 54.840 -0.051 0.000 0.805 30 L CB 1.273 43.347 42.059 0.026 0.000 1.253 30 L HN 0.482 nan 8.230 nan 0.000 0.452 31 K N 0.764 121.155 120.400 -0.014 0.000 2.451 31 K HA 0.269 4.589 4.320 0.001 0.000 0.280 31 K C 0.763 177.364 176.600 0.002 0.000 1.020 31 K CA 0.790 57.076 56.287 -0.001 0.000 1.008 31 K CB 0.403 32.907 32.500 0.007 0.000 0.917 31 K HN 0.906 nan 8.250 nan 0.000 0.478 32 G N 2.401 111.202 108.800 0.002 0.000 2.176 32 G HA2 -0.256 3.704 3.960 0.001 0.000 0.232 32 G HA3 -0.256 3.704 3.960 0.001 0.000 0.232 32 G C 0.265 175.162 174.900 -0.005 0.000 0.986 32 G CA 0.144 45.245 45.100 0.002 0.000 0.643 32 G HN 0.816 nan 8.290 nan 0.000 0.522 33 D N -1.541 118.852 120.400 -0.011 0.000 2.911 33 D HA -0.165 4.475 4.640 0.001 0.000 0.199 33 D C 0.785 177.061 176.300 -0.039 0.000 1.041 33 D CA 1.864 55.851 54.000 -0.021 0.000 1.013 33 D CB -0.692 40.102 40.800 -0.011 0.000 1.093 33 D HN 1.068 nan 8.370 nan 0.000 0.431 34 R N 1.114 121.594 120.500 -0.034 0.000 2.698 34 R HA 0.224 4.565 4.340 0.001 0.000 0.266 34 R C 0.037 176.296 176.300 -0.068 0.000 1.026 34 R CA 0.487 56.555 56.100 -0.054 0.000 1.102 34 R CB 0.540 30.836 30.300 -0.007 0.000 0.978 34 R HN 0.227 nan 8.270 nan 0.000 0.436 35 E N 2.768 122.883 120.200 -0.142 0.000 2.293 35 E HA 0.342 4.692 4.350 0.001 0.000 0.270 35 E C -1.674 174.788 176.600 -0.231 0.000 0.879 35 E CA -0.704 55.625 56.400 -0.119 0.000 0.756 35 E CB 1.022 30.662 29.700 -0.101 0.000 1.208 35 E HN 0.403 nan 8.360 nan 0.000 0.428 36 F N 1.628 121.545 119.950 -0.055 0.000 2.577 36 F HA 0.583 5.110 4.527 0.000 0.000 0.318 36 F C -0.134 175.651 175.800 -0.026 0.000 1.065 36 F CA -0.636 57.343 58.000 -0.034 0.000 0.929 36 F CB 2.080 41.061 39.000 -0.032 0.000 1.237 36 F HN 0.290 nan 8.300 nan 0.000 0.468 37 R N 1.280 121.905 120.500 0.208 0.000 2.621 37 R HA 0.825 5.165 4.340 0.001 0.000 0.284 37 R C -0.732 175.648 176.300 0.133 0.000 0.998 37 R CA -1.183 54.989 56.100 0.122 0.000 0.895 37 R CB 2.262 32.599 30.300 0.062 0.000 1.195 37 R HN 0.880 nan 8.270 nan 0.000 0.450 38 G N 0.464 109.318 108.800 0.090 0.000 2.349 38 G HA2 0.295 4.255 3.960 0.001 0.000 0.294 38 G HA3 0.295 4.255 3.960 0.001 0.000 0.294 38 G C -1.706 173.222 174.900 0.046 0.000 1.380 38 G CA -0.647 44.495 45.100 0.070 0.000 0.811 38 G HN 0.263 nan 8.290 nan 0.000 0.519 39 V N 0.962 120.899 119.914 0.037 0.000 2.406 39 V HA 0.401 4.522 4.120 0.001 0.000 0.272 39 V C 0.400 176.513 176.094 0.032 0.000 1.043 39 V CA -0.520 61.799 62.300 0.032 0.000 0.915 39 V CB 1.074 32.915 31.823 0.029 0.000 0.988 39 V HN 0.713 nan 8.190 nan 0.000 0.466 40 L N 7.123 128.368 121.223 0.036 0.000 2.462 40 L HA 0.278 4.618 4.340 0.001 0.000 0.272 40 L C 1.022 177.932 176.870 0.067 0.000 1.166 40 L CA 0.869 55.739 54.840 0.051 0.000 0.880 40 L CB 0.313 42.402 42.059 0.050 0.000 1.142 40 L HN 0.505 nan 8.230 nan 0.000 0.473 41 K N 2.305 122.746 120.400 0.068 0.000 2.435 41 K HA 0.328 4.648 4.320 0.001 0.000 0.199 41 K C 0.049 176.689 176.600 0.066 0.000 1.153 41 K CA 0.236 56.557 56.287 0.057 0.000 0.974 41 K CB 0.586 33.104 32.500 0.029 0.000 0.997 41 K HN 0.588 nan 8.250 nan 0.000 0.547 42 S N -0.191 115.570 115.700 0.102 0.000 2.565 42 S HA 0.637 5.108 4.470 0.001 0.000 0.274 42 S C -1.976 172.730 174.600 0.176 0.000 1.144 42 S CA -0.853 57.386 58.200 0.065 0.000 0.849 42 S CB 0.703 63.897 63.200 -0.009 0.000 1.103 42 S HN 0.154 nan 8.310 nan 0.000 0.455 43 F N 1.010 120.954 119.950 -0.009 0.000 2.744 43 F HA 0.779 5.307 4.527 0.001 0.000 0.311 43 F C -1.305 174.489 175.800 -0.010 0.000 1.144 43 F CA -0.883 57.112 58.000 -0.007 0.000 0.938 43 F CB 0.487 39.483 39.000 -0.007 0.000 1.292 43 F HN 0.581 nan 8.300 nan 0.000 0.444 44 D N 1.684 122.156 120.400 0.121 0.000 2.654 44 D HA 0.348 4.989 4.640 0.001 0.000 0.255 44 D C 0.977 177.338 176.300 0.101 0.000 1.101 44 D CA -0.454 53.546 54.000 -0.001 0.000 1.116 44 D CB 0.712 41.514 40.800 0.003 0.000 1.348 44 D HN 0.939 nan 8.370 nan 0.000 0.609 45 L N -1.880 119.287 121.223 -0.093 0.000 2.353 45 L HA 0.012 4.352 4.340 0.001 0.000 0.220 45 L C 1.020 177.802 176.870 -0.148 0.000 1.133 45 L CA 1.075 55.838 54.840 -0.128 0.000 0.798 45 L CB -0.675 41.238 42.059 -0.243 0.000 0.922 45 L HN 0.313 nan 8.230 nan 0.000 0.445 46 H N 0.509 119.622 119.070 0.071 0.000 2.548 46 H HA 0.203 4.759 4.556 0.000 0.000 0.265 46 H C 1.123 176.484 175.328 0.055 0.000 0.969 46 H CA 0.680 56.757 56.048 0.050 0.000 1.155 46 H CB 0.253 30.035 29.762 0.032 0.000 1.394 46 H HN 0.428 nan 8.280 nan 0.000 0.570 47 M N -0.024 119.675 119.600 0.166 0.000 2.976 47 M HA -0.196 4.284 4.480 0.001 0.000 0.209 47 M C -0.576 175.797 176.300 0.121 0.000 0.579 47 M CA 0.160 55.539 55.300 0.131 0.000 0.783 47 M CB -1.147 31.494 32.600 0.069 0.000 2.807 47 M HN 0.177 nan 8.290 nan 0.000 0.362 48 N N 2.093 120.881 118.700 0.147 0.000 2.479 48 N HA 0.616 5.357 4.740 0.001 0.000 0.257 48 N C -0.349 175.224 175.510 0.105 0.000 1.232 48 N CA 0.376 53.483 53.050 0.095 0.000 0.920 48 N CB 0.764 39.307 38.487 0.093 0.000 1.105 48 N HN 0.403 nan 8.380 nan 0.000 0.444 49 L N -1.849 119.407 121.223 0.056 0.000 2.540 49 L HA 0.667 5.007 4.340 0.001 0.000 0.256 49 L C -1.027 175.849 176.870 0.011 0.000 1.001 49 L CA -1.057 53.827 54.840 0.073 0.000 0.843 49 L CB 1.173 43.285 42.059 0.088 0.000 1.436 49 L HN 0.085 nan 8.230 nan 0.000 0.410 50 V N 2.126 122.054 119.914 0.024 0.000 2.513 50 V HA 0.648 4.768 4.120 0.001 0.000 0.299 50 V C -0.229 175.861 176.094 -0.006 0.000 1.035 50 V CA -0.385 61.910 62.300 -0.010 0.000 0.889 50 V CB 1.642 33.464 31.823 -0.002 0.000 0.988 50 V HN 0.675 nan 8.190 nan 0.000 0.440 51 L N 3.862 125.062 121.223 -0.037 0.000 2.354 51 L HA 0.653 4.993 4.340 0.001 0.000 0.269 51 L C -0.662 176.203 176.870 -0.009 0.000 1.005 51 L CA -0.714 54.115 54.840 -0.020 0.000 0.819 51 L CB 2.347 44.381 42.059 -0.040 0.000 1.311 51 L HN 0.534 nan 8.230 nan 0.000 0.423 52 N N 0.636 119.343 118.700 0.011 0.000 2.384 52 N HA 0.292 5.033 4.740 0.001 0.000 0.301 52 N C -0.988 174.540 175.510 0.028 0.000 1.133 52 N CA -0.393 52.667 53.050 0.016 0.000 0.853 52 N CB 1.316 39.812 38.487 0.016 0.000 1.241 52 N HN 0.479 nan 8.380 nan 0.000 0.502 53 D N -0.719 119.700 120.400 0.032 0.000 2.697 53 D HA -0.174 4.466 4.640 0.001 0.000 0.238 53 D C -0.610 175.727 176.300 0.061 0.000 1.152 53 D CA 0.601 54.625 54.000 0.040 0.000 0.666 53 D CB -0.972 39.847 40.800 0.032 0.000 1.037 53 D HN 0.579 nan 8.370 nan 0.000 0.423 54 A N 0.715 123.585 122.820 0.083 0.000 2.322 54 A HA 0.535 4.855 4.320 0.001 0.000 0.269 54 A C 0.474 178.163 177.584 0.177 0.000 1.094 54 A CA -0.209 51.920 52.037 0.153 0.000 0.807 54 A CB 1.030 20.130 19.000 0.168 0.000 1.047 54 A HN 0.174 nan 8.150 nan 0.000 0.487 55 E N 0.668 120.986 120.200 0.197 0.000 2.263 55 E HA 0.283 4.633 4.350 0.001 0.000 0.268 55 E C -1.253 175.292 176.600 -0.092 0.000 0.884 55 E CA -0.459 55.982 56.400 0.067 0.000 0.766 55 E CB 2.203 31.916 29.700 0.022 0.000 1.196 55 E HN 0.756 nan 8.360 nan 0.000 0.416 56 E N 3.674 123.693 120.200 -0.302 0.000 2.200 56 E HA 0.307 4.658 4.350 0.001 0.000 0.283 56 E C -1.176 175.196 176.600 -0.380 0.000 1.015 56 E CA -0.481 55.461 56.400 -0.763 0.000 0.819 56 E CB 0.596 29.853 29.700 -0.738 0.000 1.081 56 E HN 0.256 nan 8.360 nan 0.000 0.397 57 L N 3.589 124.605 121.223 -0.346 0.000 2.313 57 L HA 0.548 4.888 4.340 0.001 0.000 0.268 57 L C -0.596 176.182 176.870 -0.154 0.000 1.010 57 L CA -0.441 54.288 54.840 -0.186 0.000 0.814 57 L CB 1.999 43.985 42.059 -0.121 0.000 1.304 57 L HN 0.611 nan 8.230 nan 0.000 0.441 58 E N 0.556 120.696 120.200 -0.099 0.000 2.397 58 E HA 0.204 4.555 4.350 0.001 0.000 0.293 58 E C -1.462 175.109 176.600 -0.048 0.000 0.930 58 E CA -0.551 55.805 56.400 -0.072 0.000 0.793 58 E CB 1.518 31.175 29.700 -0.071 0.000 1.259 58 E HN 0.616 nan 8.360 nan 0.000 0.406 59 D N 1.798 122.177 120.400 -0.035 0.000 2.882 59 D HA -0.241 4.399 4.640 0.001 0.000 0.229 59 D C 0.848 177.135 176.300 -0.022 0.000 1.167 59 D CA 1.759 55.745 54.000 -0.023 0.000 0.759 59 D CB -1.012 39.776 40.800 -0.021 0.000 1.088 59 D HN 1.041 nan 8.370 nan 0.000 0.425 60 G N -0.727 108.057 108.800 -0.026 0.000 2.184 60 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 60 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 60 G C -0.007 174.878 174.900 -0.026 0.000 0.975 60 G CA 0.523 45.610 45.100 -0.022 0.000 0.642 60 G HN 0.386 nan 8.290 nan 0.000 0.536 61 E N 0.045 120.225 120.200 -0.034 0.000 2.191 61 E HA 0.491 4.842 4.350 0.001 0.000 0.278 61 E C 0.246 176.816 176.600 -0.050 0.000 0.972 61 E CA -0.740 55.639 56.400 -0.035 0.000 0.804 61 E CB 2.054 31.736 29.700 -0.031 0.000 1.110 61 E HN 0.111 nan 8.360 nan 0.000 0.394 62 V N 3.512 123.400 119.914 -0.044 0.000 2.397 62 V HA -0.012 4.109 4.120 0.001 0.000 0.262 62 V C 1.592 177.652 176.094 -0.055 0.000 1.047 62 V CA 0.473 62.740 62.300 -0.055 0.000 1.003 62 V CB 0.031 31.834 31.823 -0.034 0.000 1.037 62 V HN 0.780 nan 8.190 nan 0.000 0.480 63 T N 2.289 116.795 114.554 -0.080 0.000 3.100 63 T HA 0.214 4.564 4.350 0.001 0.000 0.253 63 T C 0.635 175.302 174.700 -0.054 0.000 1.118 63 T CA 0.027 62.088 62.100 -0.066 0.000 1.058 63 T CB 0.261 69.082 68.868 -0.079 0.000 0.953 63 T HN 0.545 nan 8.240 nan 0.000 0.515 64 R N -0.295 120.172 120.500 -0.056 0.000 2.728 64 R HA 0.433 4.773 4.340 0.001 0.000 0.259 64 R C -1.858 174.447 176.300 0.007 0.000 1.057 64 R CA -0.704 55.384 56.100 -0.019 0.000 0.908 64 R CB 1.289 31.584 30.300 -0.009 0.000 1.259 64 R HN 0.120 nan 8.270 nan 0.000 0.472 65 R N 3.240 123.760 120.500 0.034 0.000 2.670 65 R HA 0.604 4.944 4.340 0.001 0.000 0.289 65 R C -1.075 175.268 176.300 0.072 0.000 0.965 65 R CA -0.903 55.230 56.100 0.056 0.000 0.899 65 R CB 1.892 32.213 30.300 0.035 0.000 1.173 65 R HN 0.362 nan 8.270 nan 0.000 0.456 66 L N 0.684 121.962 121.223 0.092 0.000 2.438 66 L HA 0.332 4.673 4.340 0.001 0.000 0.270 66 L C 1.307 178.207 176.870 0.051 0.000 0.972 66 L CA -0.569 54.315 54.840 0.073 0.000 0.831 66 L CB 2.215 44.331 42.059 0.095 0.000 1.273 66 L HN 0.904 nan 8.230 nan 0.000 0.405 67 G N 1.091 109.911 108.800 0.033 0.000 2.469 67 G HA2 -0.130 3.830 3.960 0.001 0.000 0.220 67 G HA3 -0.130 3.830 3.960 0.001 0.000 0.220 67 G C 0.602 175.513 174.900 0.017 0.000 1.136 67 G CA 1.243 46.357 45.100 0.024 0.000 0.759 67 G HN 0.488 nan 8.290 nan 0.000 0.562 68 T N -2.177 112.383 114.554 0.010 0.000 2.932 68 T HA 0.491 4.841 4.350 0.001 0.000 0.318 68 T C -1.900 172.785 174.700 -0.024 0.000 1.265 68 T CA -0.236 61.861 62.100 -0.005 0.000 1.036 68 T CB 1.935 70.799 68.868 -0.006 0.000 1.209 68 T HN 0.486 nan 8.240 nan 0.000 0.484 69 V N 4.817 124.697 119.914 -0.057 0.000 2.969 69 V HA 0.805 4.926 4.120 0.001 0.000 0.304 69 V C -1.826 174.197 176.094 -0.119 0.000 1.192 69 V CA -0.887 61.352 62.300 -0.103 0.000 0.962 69 V CB 2.004 33.714 31.823 -0.188 0.000 1.045 69 V HN 0.941 nan 8.190 nan 0.000 0.428 70 L N 7.317 128.477 121.223 -0.106 0.000 2.280 70 L HA 0.694 5.034 4.340 0.001 0.000 0.287 70 L C -0.739 176.059 176.870 -0.120 0.000 1.023 70 L CA 0.218 55.006 54.840 -0.086 0.000 0.819 70 L CB 1.042 43.071 42.059 -0.050 0.000 1.212 70 L HN 0.610 nan 8.230 nan 0.000 0.420 71 I N 4.947 125.440 120.570 -0.129 0.000 2.377 71 I HA 0.439 4.609 4.170 0.001 0.000 0.293 71 I C 0.225 176.303 176.117 -0.065 0.000 0.987 71 I CA -0.745 60.470 61.300 -0.143 0.000 1.185 71 I CB 1.433 39.306 38.000 -0.211 0.000 1.341 71 I HN 0.604 nan 8.210 nan 0.000 0.455 72 R N 3.995 124.466 120.500 -0.049 0.000 2.347 72 R HA 0.180 4.520 4.340 0.001 0.000 0.304 72 R C 1.215 177.511 176.300 -0.006 0.000 1.072 72 R CA 0.143 56.231 56.100 -0.021 0.000 0.980 72 R CB 1.029 31.315 30.300 -0.022 0.000 0.986 72 R HN 0.919 nan 8.270 nan 0.000 0.448 73 G N 2.974 111.787 108.800 0.022 0.000 2.450 73 G HA2 -0.326 3.634 3.960 0.001 0.000 0.220 73 G HA3 -0.326 3.634 3.960 0.001 0.000 0.220 73 G C 0.962 175.881 174.900 0.031 0.000 1.130 73 G CA 0.956 46.080 45.100 0.040 0.000 0.760 73 G HN 0.823 nan 8.290 nan 0.000 0.557 74 D N 0.390 120.802 120.400 0.020 0.000 2.311 74 D HA -0.072 4.569 4.640 0.001 0.000 0.212 74 D C 1.927 178.233 176.300 0.011 0.000 0.972 74 D CA 0.750 54.758 54.000 0.014 0.000 0.887 74 D CB -0.093 40.707 40.800 -0.001 0.000 0.915 74 D HN 0.223 nan 8.370 nan 0.000 0.497 75 N N -0.303 118.400 118.700 0.006 0.000 2.336 75 N HA 0.068 4.808 4.740 0.001 0.000 0.189 75 N C 0.031 175.541 175.510 -0.000 0.000 1.113 75 N CA 0.051 53.103 53.050 0.005 0.000 0.858 75 N CB 0.738 39.228 38.487 0.006 0.000 0.970 75 N HN 0.326 nan 8.380 nan 0.000 0.471 76 I N 0.868 121.438 120.570 -0.001 0.000 2.474 76 I HA 0.022 4.192 4.170 0.001 0.000 0.287 76 I C 1.420 177.534 176.117 -0.006 0.000 1.048 76 I CA -0.281 61.010 61.300 -0.016 0.000 1.383 76 I CB 1.618 39.611 38.000 -0.011 0.000 1.412 76 I HN -0.238 nan 8.210 nan 0.000 0.531 77 V N 6.248 126.139 119.914 -0.038 0.000 2.436 77 V HA -0.000 4.120 4.120 0.001 0.000 0.240 77 V C -0.194 175.974 176.094 0.123 0.000 1.040 77 V CA 0.880 63.197 62.300 0.028 0.000 1.052 77 V CB -0.157 31.677 31.823 0.017 0.000 0.707 77 V HN 0.795 nan 8.190 nan 0.000 0.469 78 Y N -2.233 118.074 120.300 0.011 0.000 2.656 78 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 78 Y C -1.315 174.585 175.900 0.000 0.000 1.179 78 Y CA -2.141 55.960 58.100 0.001 0.000 1.050 78 Y CB 1.108 39.568 38.460 -0.001 0.000 1.308 78 Y HN -0.048 nan 8.280 nan 0.000 0.456 79 I N 2.056 122.776 120.570 0.250 0.000 2.533 79 I HA 0.492 4.662 4.170 0.001 0.000 0.290 79 I C -0.885 175.339 176.117 0.179 0.000 1.056 79 I CA -0.890 60.491 61.300 0.135 0.000 1.057 79 I CB 2.340 40.353 38.000 0.021 0.000 1.240 79 I HN 0.695 nan 8.210 nan 0.000 0.423 80 S N 7.049 122.846 115.700 0.162 0.000 2.669 80 S HA 0.590 5.060 4.470 0.001 0.000 0.315 80 S C -2.506 172.126 174.600 0.054 0.000 1.106 80 S CA -1.308 56.958 58.200 0.110 0.000 1.107 80 S CB 1.004 64.292 63.200 0.147 0.000 0.990 80 S HN 0.234 nan 8.310 nan 0.000 0.471 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.104 63.100 0.007 0.000 0.000 81 P CB 0.000 31.693 31.700 -0.012 0.000 0.000