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 1utv_1_S DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.730 174.700 0.051 0.000 0.000 5 T CA 0.000 62.124 62.100 0.041 0.000 0.000 5 T CB 0.000 68.884 68.868 0.027 0.000 0.000 6 N N 1.726 120.459 118.700 0.054 0.000 2.346 6 N HA 0.328 5.065 4.740 -0.005 0.000 0.225 6 N C -0.129 175.436 175.510 0.092 0.000 1.144 6 N CA -0.114 52.976 53.050 0.068 0.000 0.837 6 N CB 0.156 38.674 38.487 0.052 0.000 1.069 6 N HN 0.428 nan 8.380 nan 0.000 0.487 7 S N -0.294 115.473 115.700 0.112 0.000 2.600 7 S HA 0.037 4.504 4.470 -0.005 0.000 0.265 7 S C 0.054 174.770 174.600 0.193 0.000 1.325 7 S CA -0.494 57.794 58.200 0.145 0.000 1.002 7 S CB 0.638 63.944 63.200 0.177 0.000 0.921 7 S HN 0.341 nan 8.310 nan 0.000 0.554 8 D N 0.172 120.688 120.400 0.193 0.000 2.363 8 D HA 0.412 5.048 4.640 -0.005 0.000 0.240 8 D C -0.421 176.008 176.300 0.215 0.000 1.236 8 D CA 0.012 54.100 54.000 0.146 0.000 0.927 8 D CB 0.322 41.153 40.800 0.052 0.000 1.150 8 D HN 0.351 nan 8.370 nan 0.000 0.458 9 F N -0.955 119.005 119.950 0.017 0.000 2.643 9 F HA 0.599 5.123 4.527 -0.004 0.000 0.314 9 F C -0.998 174.738 175.800 -0.108 0.000 1.096 9 F CA -1.260 56.687 58.000 -0.089 0.000 0.953 9 F CB 0.814 39.775 39.000 -0.066 0.000 1.345 9 F HN 0.110 nan 8.300 nan 0.000 0.468 10 V N 0.030 119.962 119.914 0.031 0.000 2.715 10 V HA 0.879 4.996 4.120 -0.005 0.000 0.310 10 V C -1.263 174.921 176.094 0.151 0.000 1.054 10 V CA -1.026 61.258 62.300 -0.027 0.000 0.928 10 V CB 1.353 33.104 31.823 -0.120 0.000 1.007 10 V HN 0.862 nan 8.190 nan 0.000 0.437 11 V N 4.966 124.949 119.914 0.115 0.000 2.417 11 V HA 0.585 4.701 4.120 -0.005 0.000 0.291 11 V C -0.404 175.729 176.094 0.066 0.000 1.024 11 V CA -0.234 62.145 62.300 0.131 0.000 0.861 11 V CB 1.279 33.205 31.823 0.173 0.000 0.985 11 V HN 0.808 nan 8.190 nan 0.000 0.436 12 I N 4.809 125.411 120.570 0.054 0.000 2.410 12 I HA 0.449 4.616 4.170 -0.005 0.000 0.286 12 I C -0.168 175.987 176.117 0.062 0.000 1.009 12 I CA -0.260 61.066 61.300 0.044 0.000 1.111 12 I CB 1.683 39.689 38.000 0.010 0.000 1.262 12 I HN 0.485 nan 8.210 nan 0.000 0.443 13 K N 5.578 126.038 120.400 0.101 0.000 2.265 13 K HA 0.780 5.097 4.320 -0.005 0.000 0.267 13 K C -0.357 176.287 176.600 0.073 0.000 0.994 13 K CA -0.591 55.749 56.287 0.088 0.000 0.860 13 K CB 1.260 33.830 32.500 0.116 0.000 1.099 13 K HN 0.734 nan 8.250 nan 0.000 0.448 14 A N 5.154 127.997 122.820 0.040 0.000 2.492 14 A HA 0.166 4.483 4.320 -0.005 0.000 0.254 14 A C 0.564 178.165 177.584 0.029 0.000 1.091 14 A CA -0.129 51.925 52.037 0.029 0.000 0.768 14 A CB -0.041 18.967 19.000 0.013 0.000 1.028 14 A HN 0.941 nan 8.150 nan 0.000 0.498 15 L N 1.460 122.704 121.223 0.034 0.000 2.640 15 L HA 0.225 4.561 4.340 -0.005 0.000 0.230 15 L C 0.769 177.648 176.870 0.015 0.000 1.123 15 L CA 0.278 55.134 54.840 0.026 0.000 0.900 15 L CB -0.401 41.684 42.059 0.043 0.000 1.146 15 L HN 0.974 nan 8.230 nan 0.000 0.484 16 E N -2.382 117.826 120.200 0.012 0.000 2.447 16 E HA 0.271 4.618 4.350 -0.005 0.000 0.279 16 E C -1.538 175.064 176.600 0.003 0.000 1.053 16 E CA -0.992 55.411 56.400 0.006 0.000 0.840 16 E CB 0.945 30.649 29.700 0.007 0.000 1.409 16 E HN -0.241 nan 8.360 nan 0.000 0.461 17 D N -0.131 120.269 120.400 0.001 0.000 2.372 17 D HA 0.347 4.984 4.640 -0.005 0.000 0.243 17 D C 0.922 177.220 176.300 -0.004 0.000 1.121 17 D CA 1.689 55.688 54.000 -0.001 0.000 0.898 17 D CB 1.085 41.883 40.800 -0.002 0.000 1.202 17 D HN 0.852 nan 8.370 nan 0.000 0.428 18 G N 0.620 109.416 108.800 -0.007 0.000 2.147 18 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.244 18 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.244 18 G C 0.356 175.247 174.900 -0.015 0.000 1.005 18 G CA 0.108 45.201 45.100 -0.011 0.000 0.713 18 G HN 0.475 nan 8.290 nan 0.000 0.515 19 V N 1.022 120.928 119.914 -0.013 0.000 2.763 19 V HA 0.207 4.324 4.120 -0.005 0.000 0.306 19 V C 0.557 176.630 176.094 -0.034 0.000 1.059 19 V CA -0.047 62.242 62.300 -0.018 0.000 1.138 19 V CB 1.073 32.891 31.823 -0.009 0.000 0.940 19 V HN 0.442 nan 8.190 nan 0.000 0.489 20 N N 2.989 121.659 118.700 -0.050 0.000 2.372 20 N HA 0.432 5.168 4.740 -0.005 0.000 0.285 20 N C -1.077 174.374 175.510 -0.098 0.000 1.008 20 N CA -0.377 52.624 53.050 -0.081 0.000 0.880 20 N CB 2.246 40.674 38.487 -0.098 0.000 1.239 20 N HN 0.357 nan 8.380 nan 0.000 0.484 21 V N 3.980 123.835 119.914 -0.098 0.000 2.328 21 V HA 0.455 4.571 4.120 -0.005 0.000 0.278 21 V C 0.226 176.229 176.094 -0.151 0.000 1.021 21 V CA -0.555 61.684 62.300 -0.102 0.000 0.838 21 V CB 0.724 32.514 31.823 -0.055 0.000 0.999 21 V HN 0.491 nan 8.190 nan 0.000 0.447 22 I N 4.006 124.435 120.570 -0.235 0.000 2.378 22 I HA 0.575 4.742 4.170 -0.005 0.000 0.291 22 I C 0.908 176.832 176.117 -0.321 0.000 0.992 22 I CA -0.242 60.839 61.300 -0.366 0.000 1.154 22 I CB 1.778 39.367 38.000 -0.686 0.000 1.315 22 I HN 0.661 nan 8.210 nan 0.000 0.448 23 G N 6.575 115.175 108.800 -0.332 0.000 2.353 23 G HA2 0.584 4.541 3.960 -0.005 0.000 0.284 23 G HA3 0.584 4.541 3.960 -0.005 0.000 0.284 23 G C -0.829 173.871 174.900 -0.333 0.000 1.172 23 G CA -0.363 44.533 45.100 -0.340 0.000 0.854 23 G HN 0.297 nan 8.290 nan 0.000 0.485 24 L N 2.009 123.239 121.223 0.013 0.000 2.295 24 L HA 0.360 4.697 4.340 -0.005 0.000 0.285 24 L C 1.247 178.314 176.870 0.329 0.000 1.035 24 L CA -0.458 54.500 54.840 0.197 0.000 0.806 24 L CB 1.670 43.860 42.059 0.218 0.000 1.214 24 L HN 0.683 nan 8.230 nan 0.000 0.426 25 T N 0.502 115.290 114.554 0.390 0.000 2.934 25 T HA 0.130 4.477 4.350 -0.005 0.000 0.306 25 T C 0.420 175.241 174.700 0.203 0.000 1.042 25 T CA -0.530 61.778 62.100 0.347 0.000 1.145 25 T CB 0.283 69.299 68.868 0.247 0.000 0.982 25 T HN 0.563 nan 8.240 nan 0.000 0.544 26 R N 1.678 122.269 120.500 0.151 0.000 2.643 26 R HA 0.491 4.828 4.340 -0.005 0.000 0.270 26 R C 0.851 177.177 176.300 0.043 0.000 1.061 26 R CA 1.096 57.240 56.100 0.072 0.000 1.107 26 R CB -0.367 29.945 30.300 0.020 0.000 0.999 26 R HN 1.215 nan 8.270 nan 0.000 0.460 27 G N 0.944 109.761 108.800 0.028 0.000 2.343 27 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.562 27 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.562 27 G C 0.056 174.969 174.900 0.022 0.000 1.269 27 G CA -0.189 44.921 45.100 0.017 0.000 1.011 27 G HN 0.703 nan 8.290 nan 0.000 0.498 28 A N -0.891 121.939 122.820 0.017 0.000 2.015 28 A HA 0.246 4.563 4.320 -0.005 0.000 0.219 28 A C 0.863 178.460 177.584 0.023 0.000 1.163 28 A CA 2.252 54.299 52.037 0.016 0.000 0.646 28 A CB -0.334 18.673 19.000 0.011 0.000 0.806 28 A HN 0.628 nan 8.150 nan 0.000 0.448 29 D N -0.469 119.950 120.400 0.031 0.000 2.181 29 D HA 0.478 5.115 4.640 -0.005 0.000 0.248 29 D C -0.839 175.495 176.300 0.056 0.000 1.020 29 D CA 0.240 54.262 54.000 0.036 0.000 0.891 29 D CB 1.426 42.247 40.800 0.035 0.000 1.187 29 D HN -0.038 nan 8.370 nan 0.000 0.443 30 T N 1.692 116.278 114.554 0.053 0.000 2.864 30 T HA 0.523 4.870 4.350 -0.005 0.000 0.299 30 T C -0.013 174.723 174.700 0.060 0.000 1.011 30 T CA -0.895 61.252 62.100 0.079 0.000 0.975 30 T CB 1.330 70.241 68.868 0.072 0.000 0.962 30 T HN 0.431 nan 8.240 nan 0.000 0.448 31 R N 1.512 122.076 120.500 0.108 0.000 2.764 31 R HA 0.609 4.946 4.340 -0.005 0.000 0.270 31 R C -1.562 174.886 176.300 0.245 0.000 1.014 31 R CA -0.921 55.215 56.100 0.059 0.000 0.904 31 R CB 0.803 31.120 30.300 0.027 0.000 1.236 31 R HN 0.209 nan 8.270 nan 0.000 0.466 32 F N 2.821 122.787 119.950 0.026 0.000 2.506 32 F HA 0.168 4.693 4.527 -0.004 0.000 0.371 32 F C 1.393 177.205 175.800 0.020 0.000 1.078 32 F CA -0.412 57.573 58.000 -0.025 0.000 1.195 32 F CB 0.407 39.380 39.000 -0.045 0.000 1.099 32 F HN 0.777 nan 8.300 nan 0.000 0.548 33 H N -0.461 118.757 119.070 0.247 0.000 2.639 33 H HA 0.226 4.778 4.556 -0.006 0.000 0.267 33 H C -0.223 175.226 175.328 0.202 0.000 0.958 33 H CA 0.375 56.533 56.048 0.183 0.000 1.221 33 H CB 0.168 30.022 29.762 0.154 0.000 1.446 33 H HN 0.573 nan 8.280 nan 0.000 0.512 34 H N -0.361 118.595 119.070 -0.190 0.000 3.086 34 H HA 0.479 5.031 4.556 -0.007 0.000 0.353 34 H C -1.631 173.611 175.328 -0.144 0.000 1.134 34 H CA -0.716 55.289 56.048 -0.071 0.000 1.248 34 H CB 2.047 31.829 29.762 0.033 0.000 1.878 34 H HN 0.172 nan 8.280 nan 0.000 0.527 35 S N 3.535 118.791 115.700 -0.740 0.000 2.707 35 S HA 0.314 4.781 4.470 -0.005 0.000 0.312 35 S C -1.097 173.156 174.600 -0.578 0.000 1.116 35 S CA -0.714 57.193 58.200 -0.490 0.000 1.078 35 S CB 0.794 63.826 63.200 -0.280 0.000 0.997 35 S HN 0.630 nan 8.310 nan 0.000 0.477 36 E N 3.663 123.706 120.200 -0.261 0.000 2.115 36 E HA 0.301 4.648 4.350 -0.005 0.000 0.282 36 E C -0.537 176.031 176.600 -0.055 0.000 0.987 36 E CA -0.342 56.027 56.400 -0.051 0.000 0.797 36 E CB 0.769 30.549 29.700 0.134 0.000 1.086 36 E HN 0.572 nan 8.360 nan 0.000 0.397 37 K N 5.170 125.543 120.400 -0.045 0.000 2.234 37 K HA 0.320 4.637 4.320 -0.005 0.000 0.282 37 K C -0.888 175.704 176.600 -0.013 0.000 1.039 37 K CA -0.472 55.794 56.287 -0.035 0.000 0.928 37 K CB 0.494 32.973 32.500 -0.035 0.000 1.039 37 K HN 0.570 nan 8.250 nan 0.000 0.470 38 L N 4.375 125.590 121.223 -0.013 0.000 2.325 38 L HA 0.305 4.642 4.340 -0.005 0.000 0.281 38 L C -0.293 176.575 176.870 -0.004 0.000 1.004 38 L CA -1.032 53.806 54.840 -0.004 0.000 0.823 38 L CB 1.639 43.697 42.059 -0.002 0.000 1.236 38 L HN 0.687 nan 8.230 nan 0.000 0.415 39 D N 2.227 122.626 120.400 -0.002 0.000 2.411 39 D HA 0.106 4.742 4.640 -0.005 0.000 0.251 39 D C 0.105 176.406 176.300 0.000 0.000 1.201 39 D CA -0.372 53.627 54.000 -0.002 0.000 0.996 39 D CB 1.054 41.852 40.800 -0.002 0.000 1.101 39 D HN 0.281 nan 8.370 nan 0.000 0.504 40 K N -0.154 120.246 120.400 -0.000 0.000 2.472 40 K HA 0.179 4.496 4.320 -0.005 0.000 0.280 40 K C 0.871 177.470 176.600 -0.001 0.000 1.028 40 K CA 0.820 57.107 56.287 0.000 0.000 1.045 40 K CB -0.008 32.491 32.500 -0.001 0.000 0.902 40 K HN 0.597 nan 8.250 nan 0.000 0.478 41 G N 2.930 111.730 108.800 -0.000 0.000 2.241 41 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.244 41 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.244 41 G C -0.243 174.656 174.900 -0.001 0.000 0.998 41 G CA 0.093 45.190 45.100 -0.005 0.000 0.621 41 G HN 0.686 nan 8.290 nan 0.000 0.519 42 E N 0.078 120.279 120.200 0.002 0.000 2.383 42 E HA 0.456 4.803 4.350 -0.005 0.000 0.264 42 E C -0.253 176.353 176.600 0.010 0.000 1.050 42 E CA -0.084 56.318 56.400 0.003 0.000 0.896 42 E CB 1.937 31.639 29.700 0.003 0.000 0.982 42 E HN 0.142 nan 8.360 nan 0.000 0.424 43 V N 3.730 123.649 119.914 0.009 0.000 2.540 43 V HA 0.272 4.389 4.120 -0.005 0.000 0.302 43 V C -0.711 175.388 176.094 0.008 0.000 1.035 43 V CA -0.790 61.520 62.300 0.017 0.000 0.873 43 V CB 1.570 33.405 31.823 0.019 0.000 0.992 43 V HN 0.426 nan 8.190 nan 0.000 0.428 44 L N 6.399 127.629 121.223 0.013 0.000 2.322 44 L HA 0.704 5.041 4.340 -0.005 0.000 0.281 44 L C -0.812 176.062 176.870 0.006 0.000 1.014 44 L CA 0.043 54.884 54.840 0.002 0.000 0.815 44 L CB 1.517 43.576 42.059 0.001 0.000 1.247 44 L HN 0.563 nan 8.230 nan 0.000 0.421 45 I N 5.465 126.025 120.570 -0.018 0.000 2.359 45 I HA 0.681 4.848 4.170 -0.005 0.000 0.284 45 I C -0.206 175.887 176.117 -0.040 0.000 1.018 45 I CA -0.089 61.198 61.300 -0.021 0.000 1.173 45 I CB 1.560 39.480 38.000 -0.132 0.000 1.326 45 I HN 0.690 nan 8.210 nan 0.000 0.462 46 A N 6.132 128.954 122.820 0.004 0.000 2.343 46 A HA 0.723 5.040 4.320 -0.005 0.000 0.308 46 A C -0.501 177.053 177.584 -0.051 0.000 1.092 46 A CA -0.626 51.385 52.037 -0.042 0.000 0.751 46 A CB 0.905 19.860 19.000 -0.076 0.000 1.203 46 A HN 0.660 nan 8.150 nan 0.000 0.452 47 Q N 0.626 120.407 119.800 -0.031 0.000 2.256 47 Q HA 0.478 4.815 4.340 -0.005 0.000 0.232 47 Q C -1.146 174.774 176.000 -0.132 0.000 0.965 47 Q CA -0.313 55.485 55.803 -0.009 0.000 0.908 47 Q CB 0.938 29.724 28.738 0.080 0.000 1.209 47 Q HN 0.653 nan 8.270 nan 0.000 0.489 48 F N 0.965 120.968 119.950 0.089 0.000 2.429 48 F HA 0.223 4.749 4.527 -0.003 0.000 0.348 48 F C 0.972 176.811 175.800 0.065 0.000 1.109 48 F CA 0.080 58.122 58.000 0.070 0.000 1.232 48 F CB 0.877 39.905 39.000 0.047 0.000 1.157 48 F HN 0.496 nan 8.300 nan 0.000 0.564 49 T N -1.803 112.904 114.554 0.254 0.000 2.696 49 T HA 0.265 4.612 4.350 -0.005 0.000 0.291 49 T C 0.764 175.519 174.700 0.092 0.000 1.095 49 T CA -0.723 61.467 62.100 0.149 0.000 1.026 49 T CB 1.363 70.313 68.868 0.138 0.000 1.390 49 T HN 0.637 nan 8.240 nan 0.000 0.513 50 E N -0.277 119.936 120.200 0.022 0.000 2.130 50 E HA -0.259 4.088 4.350 -0.005 0.000 0.196 50 E C 1.316 177.753 176.600 -0.272 0.000 0.998 50 E CA 1.753 58.071 56.400 -0.137 0.000 0.806 50 E CB -0.211 29.360 29.700 -0.215 0.000 0.738 50 E HN 0.765 nan 8.360 nan 0.000 0.459 51 H N -1.525 117.544 119.070 -0.003 0.000 2.562 51 H HA 0.200 4.753 4.556 -0.005 0.000 0.267 51 H C -0.275 175.065 175.328 0.021 0.000 0.959 51 H CA 0.928 56.933 56.048 -0.072 0.000 1.204 51 H CB 0.948 30.577 29.762 -0.222 0.000 1.430 51 H HN -0.101 nan 8.280 nan 0.000 0.545 52 T N -0.172 114.521 114.554 0.232 0.000 2.906 52 T HA 0.196 4.543 4.350 -0.005 0.000 0.302 52 T C 0.362 175.279 174.700 0.362 0.000 1.002 52 T CA -0.476 61.842 62.100 0.364 0.000 0.988 52 T CB 1.273 70.367 68.868 0.376 0.000 0.972 52 T HN 0.270 nan 8.240 nan 0.000 0.447 53 S N 0.962 116.846 115.700 0.308 0.000 2.603 53 S HA 0.666 5.133 4.470 -0.005 0.000 0.232 53 S C 0.460 175.192 174.600 0.220 0.000 1.016 53 S CA -0.351 57.984 58.200 0.225 0.000 0.976 53 S CB 0.520 63.760 63.200 0.066 0.000 0.921 53 S HN 0.850 nan 8.310 nan 0.000 0.516 54 A N 0.875 123.909 122.820 0.357 0.000 2.574 54 A HA 0.798 5.115 4.320 -0.005 0.000 0.297 54 A C -1.396 176.353 177.584 0.275 0.000 1.062 54 A CA -0.737 51.510 52.037 0.350 0.000 0.686 54 A CB 1.081 20.190 19.000 0.182 0.000 1.285 54 A HN 0.381 nan 8.150 nan 0.000 0.403 55 I N 1.065 121.766 120.570 0.218 0.000 2.533 55 I HA 0.475 4.642 4.170 -0.005 0.000 0.290 55 I C -0.289 175.823 176.117 -0.007 0.000 1.056 55 I CA -0.480 60.836 61.300 0.027 0.000 1.057 55 I CB 2.388 40.337 38.000 -0.085 0.000 1.240 55 I HN 0.679 nan 8.210 nan 0.000 0.423 56 K N 5.365 125.705 120.400 -0.100 0.000 2.345 56 K HA 0.725 5.042 4.320 -0.005 0.000 0.255 56 K C -1.652 174.871 176.600 -0.129 0.000 0.934 56 K CA -0.554 55.666 56.287 -0.112 0.000 0.801 56 K CB 2.060 34.442 32.500 -0.197 0.000 1.137 56 K HN 0.396 nan 8.250 nan 0.000 0.424 57 V N 4.576 124.443 119.914 -0.078 0.000 2.417 57 V HA 0.462 4.578 4.120 -0.005 0.000 0.291 57 V C -0.385 175.677 176.094 -0.054 0.000 1.024 57 V CA -0.825 61.434 62.300 -0.068 0.000 0.861 57 V CB 1.404 33.201 31.823 -0.043 0.000 0.985 57 V HN 0.726 nan 8.190 nan 0.000 0.436 58 R N 2.919 123.383 120.500 -0.059 0.000 2.393 58 R HA 0.707 5.044 4.340 -0.005 0.000 0.315 58 R C 0.112 176.397 176.300 -0.025 0.000 0.952 58 R CA 0.488 56.566 56.100 -0.037 0.000 0.842 58 R CB 1.632 31.907 30.300 -0.043 0.000 1.163 58 R HN 1.141 nan 8.270 nan 0.000 0.450 59 G N 2.532 111.325 108.800 -0.012 0.000 2.462 59 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.685 59 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.685 59 G C -1.503 173.399 174.900 0.003 0.000 1.295 59 G CA -0.933 44.164 45.100 -0.004 0.000 0.941 59 G HN 0.525 nan 8.290 nan 0.000 0.554 60 K N 0.333 120.739 120.400 0.011 0.000 2.310 60 K HA 0.632 4.949 4.320 -0.005 0.000 0.290 60 K C 0.170 176.790 176.600 0.034 0.000 1.077 60 K CA 0.331 56.631 56.287 0.022 0.000 0.922 60 K CB 0.297 32.811 32.500 0.023 0.000 1.057 60 K HN 1.441 nan 8.250 nan 0.000 0.479 61 A N 4.279 127.125 122.820 0.044 0.000 2.539 61 A HA 0.327 4.643 4.320 -0.005 0.000 0.296 61 A C -2.121 175.527 177.584 0.107 0.000 1.073 61 A CA -0.721 51.357 52.037 0.067 0.000 0.700 61 A CB 0.849 19.869 19.000 0.034 0.000 1.296 61 A HN 0.729 nan 8.150 nan 0.000 0.405 62 Y N 1.451 121.751 120.300 0.000 0.000 2.341 62 Y HA 0.686 5.233 4.550 -0.004 0.000 0.340 62 Y C -0.641 175.262 175.900 0.005 0.000 0.997 62 Y CA -0.315 57.787 58.100 0.004 0.000 1.149 62 Y CB 0.790 39.253 38.460 0.005 0.000 1.171 62 Y HN 0.517 nan 8.280 nan 0.000 0.494 63 I N 5.836 126.234 120.570 -0.287 0.000 2.498 63 I HA 0.347 4.513 4.170 -0.005 0.000 0.290 63 I C -1.061 174.920 176.117 -0.227 0.000 1.032 63 I CA -0.682 60.523 61.300 -0.158 0.000 1.073 63 I CB 2.062 40.000 38.000 -0.103 0.000 1.251 63 I HN 0.501 nan 8.210 nan 0.000 0.426 64 Q N 4.426 124.167 119.800 -0.098 0.000 2.333 64 Q HA 0.623 4.960 4.340 -0.005 0.000 0.267 64 Q C -0.513 175.427 176.000 -0.101 0.000 1.012 64 Q CA -0.775 54.976 55.803 -0.087 0.000 0.824 64 Q CB 2.628 31.366 28.738 0.000 0.000 1.290 64 Q HN 0.768 nan 8.270 nan 0.000 0.449 65 T N -2.476 111.997 114.554 -0.136 0.000 2.831 65 T HA 0.353 4.700 4.350 -0.005 0.000 0.287 65 T C 0.716 175.263 174.700 -0.256 0.000 1.070 65 T CA -0.930 61.037 62.100 -0.223 0.000 1.010 65 T CB 1.384 70.136 68.868 -0.193 0.000 1.264 65 T HN 0.683 nan 8.240 nan 0.000 0.532 66 R N -0.374 119.898 120.500 -0.379 0.000 2.200 66 R HA -0.153 4.183 4.340 -0.005 0.000 0.234 66 R C 1.183 177.370 176.300 -0.188 0.000 1.127 66 R CA 1.506 57.415 56.100 -0.319 0.000 0.989 66 R CB -0.477 29.599 30.300 -0.373 0.000 0.869 66 R HN 0.690 nan 8.270 nan 0.000 0.459 67 H N -0.998 118.034 119.070 -0.065 0.000 2.548 67 H HA 0.283 4.836 4.556 -0.005 0.000 0.265 67 H C 1.094 176.393 175.328 -0.049 0.000 0.969 67 H CA 0.865 56.885 56.048 -0.047 0.000 1.155 67 H CB 0.635 30.375 29.762 -0.038 0.000 1.394 67 H HN 0.506 nan 8.280 nan 0.000 0.570 68 G N -0.299 108.514 108.800 0.021 0.000 2.306 68 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.262 68 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.262 68 G C -1.209 173.656 174.900 -0.059 0.000 1.263 68 G CA -0.368 44.726 45.100 -0.009 0.000 1.088 68 G HN 0.118 nan 8.290 nan 0.000 0.489 69 V N 0.461 120.322 119.914 -0.089 0.000 2.617 69 V HA 0.797 4.914 4.120 -0.005 0.000 0.298 69 V C 0.375 176.356 176.094 -0.188 0.000 1.048 69 V CA -0.036 62.137 62.300 -0.212 0.000 0.964 69 V CB 1.408 33.075 31.823 -0.261 0.000 1.004 69 V HN 0.967 nan 8.190 nan 0.000 0.466 70 I N 2.302 122.723 120.570 -0.248 0.000 3.006 70 I HA 0.526 4.693 4.170 -0.005 0.000 0.306 70 I C -0.987 175.010 176.117 -0.201 0.000 1.250 70 I CA -0.124 61.079 61.300 -0.162 0.000 0.996 70 I CB 2.554 40.504 38.000 -0.083 0.000 1.261 70 I HN 0.690 nan 8.210 nan 0.000 0.442 71 E N 3.701 123.834 120.200 -0.111 0.000 2.224 71 E HA 0.435 4.782 4.350 -0.005 0.000 0.265 71 E C -1.190 175.396 176.600 -0.023 0.000 0.878 71 E CA -0.753 55.608 56.400 -0.064 0.000 0.759 71 E CB 1.837 31.531 29.700 -0.009 0.000 1.164 71 E HN 0.600 nan 8.360 nan 0.000 0.414 72 S N 2.409 118.102 115.700 -0.012 0.000 2.601 72 S HA 0.362 4.829 4.470 -0.005 0.000 0.271 72 S C -0.029 174.577 174.600 0.010 0.000 1.305 72 S CA -0.774 57.425 58.200 -0.003 0.000 1.022 72 S CB 1.434 64.630 63.200 -0.006 0.000 0.940 72 S HN 0.442 nan 8.310 nan 0.000 0.525 73 E N 0.284 120.489 120.200 0.008 0.000 2.238 73 E HA 0.549 4.896 4.350 -0.005 0.000 0.267 73 E C 0.479 177.084 176.600 0.009 0.000 0.887 73 E CA -0.964 55.443 56.400 0.012 0.000 0.769 73 E CB 1.792 31.500 29.700 0.012 0.000 1.187 73 E HN 0.805 nan 8.360 nan 0.000 0.416 74 G N 0.000 108.806 108.800 0.010 0.000 5.446 74 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 74 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 74 G CA 0.000 45.104 45.100 0.007 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925