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 1utd_1_V 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 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.882 68.868 0.024 0.000 0.000 6 N N 1.766 120.497 118.700 0.052 0.000 2.327 6 N HA 0.335 5.079 4.740 0.006 0.000 0.231 6 N C -0.119 175.445 175.510 0.089 0.000 1.130 6 N CA -0.023 53.067 53.050 0.067 0.000 0.845 6 N CB 0.355 38.873 38.487 0.051 0.000 1.073 6 N HN 0.484 nan 8.380 nan 0.000 0.496 7 S N 0.188 115.951 115.700 0.105 0.000 2.589 7 S HA 0.047 4.521 4.470 0.006 0.000 0.265 7 S C 0.202 174.908 174.600 0.176 0.000 1.342 7 S CA -0.333 57.947 58.200 0.134 0.000 1.005 7 S CB 0.868 64.166 63.200 0.163 0.000 0.909 7 S HN 0.272 nan 8.310 nan 0.000 0.555 8 D N 0.704 121.206 120.400 0.169 0.000 2.390 8 D HA 0.269 4.912 4.640 0.006 0.000 0.236 8 D C -0.343 176.051 176.300 0.157 0.000 1.189 8 D CA 0.791 54.855 54.000 0.107 0.000 0.887 8 D CB 0.327 41.207 40.800 0.132 0.000 1.198 8 D HN 0.374 nan 8.370 nan 0.000 0.444 9 F N -1.286 118.655 119.950 -0.015 0.000 2.643 9 F HA 0.568 5.099 4.527 0.006 0.000 0.314 9 F C -0.977 174.739 175.800 -0.140 0.000 1.096 9 F CA -1.218 56.704 58.000 -0.129 0.000 0.953 9 F CB 0.755 39.701 39.000 -0.091 0.000 1.345 9 F HN 0.086 nan 8.300 nan 0.000 0.468 10 V N -0.187 119.752 119.914 0.042 0.000 2.715 10 V HA 0.882 5.005 4.120 0.006 0.000 0.310 10 V C -1.148 175.033 176.094 0.144 0.000 1.054 10 V CA -1.091 61.199 62.300 -0.017 0.000 0.928 10 V CB 1.294 33.044 31.823 -0.121 0.000 1.007 10 V HN 0.853 nan 8.190 nan 0.000 0.437 11 V N 4.797 124.768 119.914 0.095 0.000 2.384 11 V HA 0.580 4.703 4.120 0.006 0.000 0.287 11 V C -0.326 175.786 176.094 0.030 0.000 1.020 11 V CA -0.209 62.149 62.300 0.098 0.000 0.850 11 V CB 1.176 33.081 31.823 0.136 0.000 0.987 11 V HN 0.803 nan 8.190 nan 0.000 0.436 12 I N 4.820 125.410 120.570 0.033 0.000 2.447 12 I HA 0.476 4.650 4.170 0.006 0.000 0.287 12 I C -0.199 175.955 176.117 0.061 0.000 1.023 12 I CA -0.338 60.979 61.300 0.029 0.000 1.083 12 I CB 1.754 39.756 38.000 0.004 0.000 1.245 12 I HN 0.473 nan 8.210 nan 0.000 0.434 13 K N 5.638 126.103 120.400 0.109 0.000 2.339 13 K HA 0.753 5.077 4.320 0.006 0.000 0.264 13 K C -0.481 176.173 176.600 0.090 0.000 0.986 13 K CA -0.583 55.769 56.287 0.108 0.000 0.866 13 K CB 1.423 34.015 32.500 0.154 0.000 1.103 13 K HN 0.744 nan 8.250 nan 0.000 0.441 14 A N 5.059 127.910 122.820 0.051 0.000 2.488 14 A HA 0.182 4.505 4.320 0.006 0.000 0.249 14 A C 0.615 178.221 177.584 0.037 0.000 1.083 14 A CA -0.156 51.904 52.037 0.038 0.000 0.768 14 A CB -0.017 18.996 19.000 0.021 0.000 1.017 14 A HN 0.922 nan 8.150 nan 0.000 0.496 15 L N 1.445 122.691 121.223 0.039 0.000 2.640 15 L HA 0.230 4.574 4.340 0.006 0.000 0.230 15 L C 0.783 177.663 176.870 0.017 0.000 1.123 15 L CA 0.247 55.104 54.840 0.028 0.000 0.900 15 L CB -0.460 41.621 42.059 0.037 0.000 1.146 15 L HN 0.949 nan 8.230 nan 0.000 0.484 16 E N -2.043 118.167 120.200 0.016 0.000 2.445 16 E HA 0.285 4.638 4.350 0.006 0.000 0.279 16 E C -1.535 175.070 176.600 0.008 0.000 1.018 16 E CA -0.976 55.431 56.400 0.011 0.000 0.816 16 E CB 1.146 30.853 29.700 0.011 0.000 1.356 16 E HN -0.223 nan 8.360 nan 0.000 0.462 17 D N -0.066 120.337 120.400 0.006 0.000 2.382 17 D HA 0.341 4.984 4.640 0.006 0.000 0.240 17 D C 1.004 177.306 176.300 0.003 0.000 1.146 17 D CA 1.692 55.694 54.000 0.003 0.000 0.897 17 D CB 1.045 41.846 40.800 0.002 0.000 1.197 17 D HN 0.859 nan 8.370 nan 0.000 0.432 18 G N 0.270 109.070 108.800 -0.000 0.000 2.143 18 G HA2 -0.256 3.708 3.960 0.006 0.000 0.249 18 G HA3 -0.256 3.708 3.960 0.006 0.000 0.249 18 G C 0.352 175.249 174.900 -0.005 0.000 0.981 18 G CA 0.121 45.219 45.100 -0.003 0.000 0.665 18 G HN 0.492 nan 8.290 nan 0.000 0.528 19 V N 1.307 121.219 119.914 -0.003 0.000 2.694 19 V HA 0.146 4.269 4.120 0.006 0.000 0.306 19 V C 0.636 176.717 176.094 -0.021 0.000 1.054 19 V CA 0.131 62.427 62.300 -0.006 0.000 1.161 19 V CB 0.972 32.796 31.823 0.001 0.000 0.916 19 V HN 0.428 nan 8.190 nan 0.000 0.490 20 N N 3.426 122.107 118.700 -0.032 0.000 2.417 20 N HA 0.397 5.140 4.740 0.006 0.000 0.274 20 N C -1.016 174.446 175.510 -0.079 0.000 0.987 20 N CA -0.344 52.667 53.050 -0.064 0.000 0.912 20 N CB 2.163 40.608 38.487 -0.070 0.000 1.177 20 N HN 0.383 nan 8.380 nan 0.000 0.490 21 V N 4.634 124.495 119.914 -0.088 0.000 2.328 21 V HA 0.452 4.576 4.120 0.006 0.000 0.278 21 V C 0.252 176.264 176.094 -0.136 0.000 1.021 21 V CA -0.527 61.721 62.300 -0.086 0.000 0.838 21 V CB 0.819 32.615 31.823 -0.044 0.000 0.999 21 V HN 0.483 nan 8.190 nan 0.000 0.447 22 I N 4.145 124.599 120.570 -0.194 0.000 2.362 22 I HA 0.547 4.721 4.170 0.006 0.000 0.289 22 I C 0.861 176.863 176.117 -0.192 0.000 0.994 22 I CA -0.358 60.739 61.300 -0.339 0.000 1.158 22 I CB 1.807 39.383 38.000 -0.706 0.000 1.315 22 I HN 0.664 nan 8.210 nan 0.000 0.451 23 G N 6.845 115.600 108.800 -0.074 0.000 2.325 23 G HA2 0.557 4.520 3.960 0.006 0.000 0.298 23 G HA3 0.557 4.520 3.960 0.006 0.000 0.298 23 G C -0.721 174.247 174.900 0.113 0.000 1.134 23 G CA -0.362 44.780 45.100 0.070 0.000 0.876 23 G HN 0.256 nan 8.290 nan 0.000 0.452 24 L N 2.067 123.368 121.223 0.130 0.000 2.334 24 L HA 0.378 4.722 4.340 0.006 0.000 0.277 24 L C 1.314 178.284 176.870 0.167 0.000 1.075 24 L CA -0.592 54.358 54.840 0.185 0.000 0.804 24 L CB 1.390 43.551 42.059 0.169 0.000 1.174 24 L HN 0.657 nan 8.230 nan 0.000 0.438 25 T N 0.341 115.001 114.554 0.175 0.000 2.928 25 T HA 0.215 4.568 4.350 0.006 0.000 0.305 25 T C 0.423 175.161 174.700 0.064 0.000 1.035 25 T CA -0.659 61.507 62.100 0.110 0.000 1.145 25 T CB 0.330 69.277 68.868 0.132 0.000 0.963 25 T HN 0.554 nan 8.240 nan 0.000 0.545 26 R N 1.578 122.088 120.500 0.017 0.000 2.590 26 R HA 0.473 4.816 4.340 0.006 0.000 0.274 26 R C 0.893 177.191 176.300 -0.003 0.000 1.061 26 R CA 1.161 57.258 56.100 -0.005 0.000 1.081 26 R CB -0.471 29.801 30.300 -0.046 0.000 0.984 26 R HN 1.192 nan 8.270 nan 0.000 0.448 27 G N 1.335 110.133 108.800 -0.004 0.000 2.318 27 G HA2 -0.059 3.905 3.960 0.006 0.000 0.367 27 G HA3 -0.059 3.905 3.960 0.006 0.000 0.367 27 G C 0.200 175.104 174.900 0.007 0.000 1.260 27 G CA -0.095 45.003 45.100 -0.004 0.000 1.055 27 G HN 0.727 nan 8.290 nan 0.000 0.484 28 A N -0.659 122.166 122.820 0.008 0.000 1.933 28 A HA 0.243 4.567 4.320 0.006 0.000 0.218 28 A C 1.135 178.730 177.584 0.019 0.000 1.175 28 A CA 2.682 54.725 52.037 0.010 0.000 0.628 28 A CB -0.461 18.544 19.000 0.009 0.000 0.814 28 A HN 0.854 nan 8.150 nan 0.000 0.444 29 D N -0.903 119.514 120.400 0.028 0.000 2.175 29 D HA 0.472 5.115 4.640 0.006 0.000 0.248 29 D C -0.898 175.434 176.300 0.053 0.000 1.047 29 D CA 0.247 54.270 54.000 0.038 0.000 0.883 29 D CB 1.040 41.867 40.800 0.044 0.000 1.180 29 D HN -0.018 nan 8.370 nan 0.000 0.438 30 T N 4.055 118.644 114.554 0.058 0.000 3.155 30 T HA 0.387 4.740 4.350 0.006 0.000 0.384 30 T C -0.022 174.742 174.700 0.107 0.000 1.351 30 T CA -0.745 61.406 62.100 0.085 0.000 1.198 30 T CB 0.179 69.091 68.868 0.073 0.000 1.106 30 T HN 0.385 nan 8.240 nan 0.000 0.564 31 R N 0.480 121.067 120.500 0.144 0.000 2.950 31 R HA 0.738 5.082 4.340 0.006 0.000 0.253 31 R C -1.117 175.396 176.300 0.355 0.000 1.168 31 R CA -1.019 55.173 56.100 0.155 0.000 1.014 31 R CB 0.788 31.140 30.300 0.087 0.000 1.228 31 R HN 0.042 nan 8.270 nan 0.000 0.487 32 F N 1.621 121.615 119.950 0.073 0.000 2.467 32 F HA 0.160 4.691 4.527 0.006 0.000 0.362 32 F C 1.470 177.348 175.800 0.130 0.000 1.090 32 F CA -0.599 57.453 58.000 0.086 0.000 1.202 32 F CB 0.590 39.612 39.000 0.036 0.000 1.113 32 F HN 0.777 nan 8.300 nan 0.000 0.541 33 H N 2.399 121.602 119.070 0.222 0.000 2.370 33 H HA 0.053 4.612 4.556 0.006 0.000 0.304 33 H C -0.268 175.167 175.328 0.180 0.000 1.055 33 H CA 1.567 57.714 56.048 0.166 0.000 1.373 33 H CB 0.285 30.135 29.762 0.148 0.000 1.423 33 H HN 0.652 nan 8.280 nan 0.000 0.533 34 H N -1.033 117.991 119.070 -0.077 0.000 3.079 34 H HA 0.416 4.975 4.556 0.005 0.000 0.356 34 H C -1.671 173.581 175.328 -0.127 0.000 1.221 34 H CA -0.454 55.501 56.048 -0.154 0.000 1.185 34 H CB 1.585 31.206 29.762 -0.235 0.000 1.882 34 H HN 0.119 nan 8.280 nan 0.000 0.543 35 S N 2.912 118.140 115.700 -0.787 0.000 2.640 35 S HA 0.299 4.772 4.470 0.006 0.000 0.320 35 S C -1.100 173.082 174.600 -0.695 0.000 1.097 35 S CA -0.691 57.167 58.200 -0.569 0.000 1.092 35 S CB 0.769 63.766 63.200 -0.337 0.000 0.988 35 S HN 0.624 nan 8.310 nan 0.000 0.470 36 E N 3.980 123.982 120.200 -0.330 0.000 2.146 36 E HA 0.301 4.654 4.350 0.006 0.000 0.282 36 E C -0.620 175.937 176.600 -0.072 0.000 0.989 36 E CA -0.482 55.866 56.400 -0.087 0.000 0.799 36 E CB 0.538 30.306 29.700 0.113 0.000 1.088 36 E HN 0.413 nan 8.360 nan 0.000 0.397 37 K N 4.897 125.264 120.400 -0.055 0.000 2.234 37 K HA 0.345 4.669 4.320 0.006 0.000 0.282 37 K C -0.360 176.232 176.600 -0.013 0.000 1.039 37 K CA -0.429 55.836 56.287 -0.037 0.000 0.928 37 K CB 0.880 33.360 32.500 -0.033 0.000 1.039 37 K HN 0.553 nan 8.250 nan 0.000 0.470 38 L N 2.834 124.051 121.223 -0.011 0.000 2.362 38 L HA 0.328 4.671 4.340 0.006 0.000 0.275 38 L C -0.039 176.831 176.870 -0.000 0.000 0.998 38 L CA -0.968 53.871 54.840 -0.002 0.000 0.820 38 L CB 1.787 43.847 42.059 0.001 0.000 1.270 38 L HN 0.463 nan 8.230 nan 0.000 0.415 39 D N 1.881 122.282 120.400 0.001 0.000 2.348 39 D HA 0.130 4.773 4.640 0.006 0.000 0.249 39 D C -0.032 176.270 176.300 0.005 0.000 1.110 39 D CA -0.482 53.519 54.000 0.002 0.000 0.967 39 D CB 1.360 42.160 40.800 0.001 0.000 1.139 39 D HN 0.296 nan 8.370 nan 0.000 0.466 40 K N -0.003 120.399 120.400 0.004 0.000 2.491 40 K HA 0.104 4.427 4.320 0.006 0.000 0.279 40 K C 0.945 177.548 176.600 0.004 0.000 1.026 40 K CA 0.977 57.268 56.287 0.005 0.000 1.070 40 K CB -0.054 32.448 32.500 0.003 0.000 0.887 40 K HN 0.624 nan 8.250 nan 0.000 0.481 41 G N 2.964 111.768 108.800 0.007 0.000 2.268 41 G HA2 -0.273 3.690 3.960 0.006 0.000 0.240 41 G HA3 -0.273 3.690 3.960 0.006 0.000 0.240 41 G C -0.247 174.658 174.900 0.008 0.000 1.010 41 G CA 0.193 45.295 45.100 0.004 0.000 0.618 41 G HN 0.699 nan 8.290 nan 0.000 0.516 42 E N 0.205 120.410 120.200 0.009 0.000 2.392 42 E HA 0.435 4.789 4.350 0.006 0.000 0.264 42 E C -0.171 176.439 176.600 0.016 0.000 1.024 42 E CA 0.029 56.435 56.400 0.009 0.000 0.903 42 E CB 1.780 31.483 29.700 0.006 0.000 0.963 42 E HN 0.165 nan 8.360 nan 0.000 0.432 43 V N 3.807 123.729 119.914 0.014 0.000 2.495 43 V HA 0.317 4.441 4.120 0.006 0.000 0.298 43 V C -0.751 175.347 176.094 0.007 0.000 1.031 43 V CA -0.812 61.500 62.300 0.021 0.000 0.871 43 V CB 1.577 33.415 31.823 0.025 0.000 0.988 43 V HN 0.415 nan 8.190 nan 0.000 0.432 44 L N 6.494 127.723 121.223 0.009 0.000 2.356 44 L HA 0.710 5.053 4.340 0.006 0.000 0.277 44 L C -0.912 175.954 176.870 -0.007 0.000 0.996 44 L CA 0.058 54.895 54.840 -0.006 0.000 0.822 44 L CB 1.530 43.586 42.059 -0.004 0.000 1.256 44 L HN 0.574 nan 8.230 nan 0.000 0.413 45 I N 5.410 125.960 120.570 -0.035 0.000 2.382 45 I HA 0.736 4.909 4.170 0.006 0.000 0.285 45 I C -0.275 175.799 176.117 -0.070 0.000 1.007 45 I CA -0.213 61.059 61.300 -0.048 0.000 1.142 45 I CB 1.697 39.608 38.000 -0.148 0.000 1.289 45 I HN 0.730 nan 8.210 nan 0.000 0.453 46 A N 6.072 128.878 122.820 -0.024 0.000 2.359 46 A HA 0.663 4.987 4.320 0.006 0.000 0.303 46 A C -0.629 176.908 177.584 -0.078 0.000 1.066 46 A CA -0.615 51.385 52.037 -0.063 0.000 0.730 46 A CB 1.058 20.008 19.000 -0.083 0.000 1.211 46 A HN 0.662 nan 8.150 nan 0.000 0.439 47 Q N 0.632 120.396 119.800 -0.059 0.000 2.317 47 Q HA 0.456 4.799 4.340 0.006 0.000 0.229 47 Q C -1.073 174.810 176.000 -0.195 0.000 0.984 47 Q CA -0.177 55.601 55.803 -0.041 0.000 0.911 47 Q CB 0.877 29.645 28.738 0.050 0.000 1.217 47 Q HN 0.655 nan 8.270 nan 0.000 0.501 48 F N 0.745 120.732 119.950 0.063 0.000 2.418 48 F HA 0.222 4.752 4.527 0.004 0.000 0.341 48 F C 1.004 176.821 175.800 0.028 0.000 1.120 48 F CA 0.039 58.060 58.000 0.034 0.000 1.232 48 F CB 0.909 39.917 39.000 0.014 0.000 1.175 48 F HN 0.485 nan 8.300 nan 0.000 0.569 49 T N -2.118 112.562 114.554 0.212 0.000 2.778 49 T HA 0.262 4.615 4.350 0.006 0.000 0.293 49 T C 0.778 175.505 174.700 0.046 0.000 1.144 49 T CA -0.723 61.443 62.100 0.110 0.000 1.010 49 T CB 1.373 70.300 68.868 0.100 0.000 1.325 49 T HN 0.655 nan 8.240 nan 0.000 0.515 50 E N -0.119 120.073 120.200 -0.012 0.000 2.114 50 E HA -0.296 4.058 4.350 0.006 0.000 0.199 50 E C 1.317 177.746 176.600 -0.285 0.000 1.008 50 E CA 1.973 58.279 56.400 -0.157 0.000 0.810 50 E CB -0.230 29.335 29.700 -0.224 0.000 0.739 50 E HN 0.771 nan 8.360 nan 0.000 0.456 51 H N -1.608 117.389 119.070 -0.122 0.000 2.595 51 H HA 0.204 4.763 4.556 0.005 0.000 0.265 51 H C -0.309 174.830 175.328 -0.314 0.000 0.953 51 H CA 0.879 56.744 56.048 -0.306 0.000 1.197 51 H CB 0.968 30.363 29.762 -0.611 0.000 1.438 51 H HN -0.093 nan 8.280 nan 0.000 0.531 52 T N -0.229 114.310 114.554 -0.025 0.000 2.864 52 T HA 0.215 4.568 4.350 0.006 0.000 0.299 52 T C 0.409 175.241 174.700 0.218 0.000 1.011 52 T CA -0.487 61.663 62.100 0.082 0.000 0.975 52 T CB 1.401 70.339 68.868 0.116 0.000 0.962 52 T HN 0.266 nan 8.240 nan 0.000 0.448 53 S N 0.863 116.671 115.700 0.180 0.000 2.603 53 S HA 0.662 5.135 4.470 0.006 0.000 0.232 53 S C 0.458 175.118 174.600 0.100 0.000 1.016 53 S CA -0.309 57.958 58.200 0.112 0.000 0.976 53 S CB 0.533 63.728 63.200 -0.010 0.000 0.921 53 S HN 0.875 nan 8.310 nan 0.000 0.516 54 A N 0.893 123.864 122.820 0.252 0.000 2.549 54 A HA 0.809 5.132 4.320 0.006 0.000 0.297 54 A C -1.406 176.341 177.584 0.272 0.000 1.061 54 A CA -0.747 51.460 52.037 0.283 0.000 0.690 54 A CB 1.114 20.196 19.000 0.136 0.000 1.287 54 A HN 0.381 nan 8.150 nan 0.000 0.402 55 I N 1.080 121.797 120.570 0.246 0.000 2.466 55 I HA 0.431 4.604 4.170 0.006 0.000 0.289 55 I C -0.259 175.889 176.117 0.052 0.000 1.026 55 I CA -0.470 60.884 61.300 0.090 0.000 1.078 55 I CB 2.278 40.276 38.000 -0.004 0.000 1.249 55 I HN 0.685 nan 8.210 nan 0.000 0.429 56 K N 5.558 125.954 120.400 -0.007 0.000 2.274 56 K HA 0.680 5.003 4.320 0.006 0.000 0.262 56 K C -1.451 175.124 176.600 -0.043 0.000 0.961 56 K CA -0.533 55.747 56.287 -0.012 0.000 0.833 56 K CB 1.733 34.227 32.500 -0.009 0.000 1.102 56 K HN 0.387 nan 8.250 nan 0.000 0.436 57 V N 5.035 124.937 119.914 -0.019 0.000 2.398 57 V HA 0.460 4.583 4.120 0.006 0.000 0.286 57 V C -0.176 175.912 176.094 -0.010 0.000 1.026 57 V CA -0.801 61.485 62.300 -0.024 0.000 0.868 57 V CB 1.323 33.136 31.823 -0.016 0.000 0.982 57 V HN 0.748 nan 8.190 nan 0.000 0.443 58 R N 2.954 123.445 120.500 -0.015 0.000 2.445 58 R HA 0.743 5.086 4.340 0.006 0.000 0.308 58 R C 0.322 176.623 176.300 0.003 0.000 0.961 58 R CA 0.055 56.155 56.100 0.002 0.000 0.862 58 R CB 1.947 32.250 30.300 0.006 0.000 1.144 58 R HN 1.117 nan 8.270 nan 0.000 0.447 59 G N 1.970 110.776 108.800 0.011 0.000 2.603 59 G HA2 -0.198 3.766 3.960 0.006 0.000 0.686 59 G HA3 -0.198 3.766 3.960 0.006 0.000 0.686 59 G C -1.201 173.709 174.900 0.017 0.000 1.286 59 G CA -0.930 44.177 45.100 0.012 0.000 0.871 59 G HN 0.502 nan 8.290 nan 0.000 0.568 60 K N 0.300 120.712 120.400 0.021 0.000 2.316 60 K HA 0.623 4.947 4.320 0.006 0.000 0.289 60 K C 0.248 176.872 176.600 0.040 0.000 1.070 60 K CA 0.389 56.694 56.287 0.031 0.000 0.928 60 K CB 0.312 32.830 32.500 0.029 0.000 1.039 60 K HN 1.526 nan 8.250 nan 0.000 0.480 61 A N 4.154 127.006 122.820 0.054 0.000 2.594 61 A HA 0.317 4.641 4.320 0.006 0.000 0.295 61 A C -2.163 175.495 177.584 0.123 0.000 1.071 61 A CA -0.739 51.343 52.037 0.075 0.000 0.685 61 A CB 0.829 19.855 19.000 0.043 0.000 1.285 61 A HN 0.730 nan 8.150 nan 0.000 0.405 62 Y N 1.649 121.953 120.300 0.006 0.000 2.330 62 Y HA 0.754 5.307 4.550 0.004 0.000 0.336 62 Y C -0.793 175.113 175.900 0.010 0.000 1.036 62 Y CA -0.662 57.444 58.100 0.008 0.000 1.125 62 Y CB 0.918 39.383 38.460 0.008 0.000 1.194 62 Y HN 0.543 nan 8.280 nan 0.000 0.469 63 I N 6.274 126.547 120.570 -0.495 0.000 2.498 63 I HA 0.337 4.510 4.170 0.006 0.000 0.290 63 I C -1.124 174.730 176.117 -0.438 0.000 1.032 63 I CA -0.770 60.337 61.300 -0.321 0.000 1.073 63 I CB 2.105 40.006 38.000 -0.164 0.000 1.251 63 I HN 0.539 nan 8.210 nan 0.000 0.426 64 Q N 4.634 124.278 119.800 -0.260 0.000 2.331 64 Q HA 0.582 4.926 4.340 0.006 0.000 0.267 64 Q C -0.526 175.390 176.000 -0.141 0.000 1.006 64 Q CA -0.715 54.971 55.803 -0.194 0.000 0.818 64 Q CB 2.823 31.512 28.738 -0.082 0.000 1.276 64 Q HN 0.784 nan 8.270 nan 0.000 0.450 65 T N -2.296 112.165 114.554 -0.154 0.000 2.831 65 T HA 0.359 4.712 4.350 0.006 0.000 0.287 65 T C 0.720 175.281 174.700 -0.232 0.000 1.070 65 T CA -0.902 61.073 62.100 -0.209 0.000 1.010 65 T CB 1.493 70.252 68.868 -0.181 0.000 1.264 65 T HN 0.639 nan 8.240 nan 0.000 0.532 66 R N -0.516 119.774 120.500 -0.351 0.000 2.200 66 R HA -0.136 4.208 4.340 0.006 0.000 0.234 66 R C 1.158 177.344 176.300 -0.190 0.000 1.127 66 R CA 1.423 57.329 56.100 -0.323 0.000 0.989 66 R CB -0.387 29.650 30.300 -0.438 0.000 0.869 66 R HN 0.665 nan 8.270 nan 0.000 0.459 67 H N -1.322 117.712 119.070 -0.061 0.000 2.539 67 H HA 0.308 4.866 4.556 0.003 0.000 0.269 67 H C 1.003 176.306 175.328 -0.042 0.000 0.980 67 H CA 0.794 56.816 56.048 -0.043 0.000 1.152 67 H CB 0.831 30.572 29.762 -0.034 0.000 1.407 67 H HN 0.478 nan 8.280 nan 0.000 0.564 68 G N -0.042 108.774 108.800 0.026 0.000 2.280 68 G HA2 -0.008 3.956 3.960 0.006 0.000 0.277 68 G HA3 -0.008 3.956 3.960 0.006 0.000 0.277 68 G C -0.894 173.973 174.900 -0.055 0.000 1.288 68 G CA -0.373 44.726 45.100 -0.002 0.000 1.075 68 G HN 0.408 nan 8.290 nan 0.000 0.480 69 V N -1.460 118.415 119.914 -0.065 0.000 2.919 69 V HA 0.960 5.084 4.120 0.006 0.000 0.316 69 V C 0.146 176.160 176.094 -0.134 0.000 1.077 69 V CA -0.790 61.409 62.300 -0.169 0.000 0.977 69 V CB 1.752 33.471 31.823 -0.175 0.000 1.039 69 V HN 1.637 nan 8.190 nan 0.000 0.441 70 I N 0.618 121.060 120.570 -0.214 0.000 2.882 70 I HA 0.506 4.680 4.170 0.006 0.000 0.298 70 I C -1.199 174.847 176.117 -0.118 0.000 1.462 70 I CA -0.365 60.870 61.300 -0.108 0.000 1.000 70 I CB 2.611 40.574 38.000 -0.062 0.000 1.340 70 I HN 0.895 nan 8.210 nan 0.000 0.462 71 E N 3.418 123.609 120.200 -0.015 0.000 2.171 71 E HA 0.401 4.755 4.350 0.006 0.000 0.271 71 E C -0.824 175.789 176.600 0.022 0.000 0.916 71 E CA -0.595 55.824 56.400 0.033 0.000 0.774 71 E CB 1.943 31.702 29.700 0.098 0.000 1.128 71 E HN 0.569 nan 8.360 nan 0.000 0.403 72 S N 2.692 118.404 115.700 0.021 0.000 2.632 72 S HA 0.368 4.841 4.470 0.006 0.000 0.271 72 S C -0.086 174.531 174.600 0.028 0.000 1.260 72 S CA -0.770 57.442 58.200 0.020 0.000 1.010 72 S CB 1.363 64.570 63.200 0.013 0.000 0.965 72 S HN 0.441 nan 8.310 nan 0.000 0.534 73 E N -0.037 120.178 120.200 0.024 0.000 2.266 73 E HA 0.596 4.950 4.350 0.006 0.000 0.268 73 E C -0.006 176.607 176.600 0.021 0.000 0.879 73 E CA -0.998 55.417 56.400 0.024 0.000 0.762 73 E CB 2.098 31.811 29.700 0.023 0.000 1.199 73 E HN 0.801 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.812 108.800 0.020 0.000 5.446 74 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 74 G CA 0.000 45.111 45.100 0.018 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925