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_I 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 0.050 0.000 0.000 5 T CA 0.000 62.123 62.100 0.039 0.000 0.000 5 T CB 0.000 68.882 68.868 0.024 0.000 0.000 6 N N 1.419 120.153 118.700 0.057 0.000 2.275 6 N HA 0.381 5.121 4.740 0.000 0.000 0.236 6 N C -0.195 175.369 175.510 0.089 0.000 1.154 6 N CA -0.080 53.011 53.050 0.069 0.000 0.866 6 N CB 0.759 39.276 38.487 0.050 0.000 1.093 6 N HN 0.459 nan 8.380 nan 0.000 0.515 7 S N 0.180 115.943 115.700 0.106 0.000 2.600 7 S HA 0.082 4.552 4.470 0.000 0.000 0.265 7 S C 0.071 174.778 174.600 0.177 0.000 1.325 7 S CA -0.275 58.005 58.200 0.134 0.000 1.002 7 S CB 0.798 64.094 63.200 0.160 0.000 0.921 7 S HN 0.267 nan 8.310 nan 0.000 0.554 8 D N 0.378 120.883 120.400 0.175 0.000 2.378 8 D HA 0.414 5.054 4.640 0.000 0.000 0.238 8 D C -0.289 176.122 176.300 0.185 0.000 1.180 8 D CA 0.687 54.760 54.000 0.122 0.000 0.895 8 D CB 0.287 41.145 40.800 0.098 0.000 1.192 8 D HN 0.362 nan 8.370 nan 0.000 0.438 9 F N -0.620 119.335 119.950 0.009 0.000 2.643 9 F HA 0.664 5.191 4.527 0.000 0.000 0.314 9 F C -1.222 174.506 175.800 -0.120 0.000 1.096 9 F CA -1.334 56.606 58.000 -0.101 0.000 0.953 9 F CB 0.566 39.520 39.000 -0.076 0.000 1.345 9 F HN 0.153 nan 8.300 nan 0.000 0.468 10 V N 0.026 119.982 119.914 0.069 0.000 2.815 10 V HA 0.896 5.017 4.120 0.000 0.000 0.314 10 V C -1.291 174.897 176.094 0.157 0.000 1.064 10 V CA -1.056 61.244 62.300 0.000 0.000 0.952 10 V CB 1.355 33.108 31.823 -0.117 0.000 1.020 10 V HN 0.871 nan 8.190 nan 0.000 0.439 11 V N 4.642 124.610 119.914 0.090 0.000 2.417 11 V HA 0.611 4.731 4.120 0.000 0.000 0.291 11 V C -0.443 175.646 176.094 -0.009 0.000 1.024 11 V CA -0.232 62.115 62.300 0.079 0.000 0.861 11 V CB 1.332 33.222 31.823 0.112 0.000 0.985 11 V HN 0.818 nan 8.190 nan 0.000 0.436 12 I N 4.721 125.291 120.570 0.000 0.000 2.478 12 I HA 0.484 4.655 4.170 0.000 0.000 0.287 12 I C -0.326 175.812 176.117 0.034 0.000 1.042 12 I CA -0.328 60.967 61.300 -0.008 0.000 1.067 12 I CB 1.868 39.855 38.000 -0.021 0.000 1.233 12 I HN 0.488 nan 8.210 nan 0.000 0.431 13 K N 5.446 125.895 120.400 0.082 0.000 2.358 13 K HA 0.807 5.127 4.320 0.000 0.000 0.260 13 K C -0.566 176.086 176.600 0.086 0.000 0.956 13 K CA -0.595 55.753 56.287 0.102 0.000 0.834 13 K CB 1.501 34.105 32.500 0.172 0.000 1.102 13 K HN 0.736 nan 8.250 nan 0.000 0.431 14 A N 5.172 128.020 122.820 0.047 0.000 2.492 14 A HA 0.188 4.509 4.320 0.000 0.000 0.254 14 A C 0.628 178.234 177.584 0.035 0.000 1.091 14 A CA -0.224 51.833 52.037 0.033 0.000 0.768 14 A CB -0.034 18.974 19.000 0.013 0.000 1.028 14 A HN 0.935 nan 8.150 nan 0.000 0.498 15 L N 1.399 122.644 121.223 0.036 0.000 2.607 15 L HA 0.196 4.536 4.340 0.000 0.000 0.228 15 L C 0.725 177.603 176.870 0.013 0.000 1.123 15 L CA 0.363 55.219 54.840 0.026 0.000 0.890 15 L CB -0.543 41.536 42.059 0.035 0.000 1.103 15 L HN 0.975 nan 8.230 nan 0.000 0.468 16 E N -2.506 117.700 120.200 0.011 0.000 2.429 16 E HA 0.268 4.618 4.350 0.000 0.000 0.280 16 E C -1.566 175.036 176.600 0.002 0.000 1.068 16 E CA -0.992 55.411 56.400 0.005 0.000 0.837 16 E CB 0.930 30.634 29.700 0.006 0.000 1.357 16 E HN -0.225 nan 8.360 nan 0.000 0.455 17 D N -0.081 120.319 120.400 -0.001 0.000 2.372 17 D HA 0.365 5.006 4.640 0.000 0.000 0.243 17 D C 0.909 177.205 176.300 -0.006 0.000 1.121 17 D CA 1.534 55.532 54.000 -0.004 0.000 0.898 17 D CB 1.248 42.045 40.800 -0.004 0.000 1.202 17 D HN 0.872 nan 8.370 nan 0.000 0.428 18 G N 0.613 109.407 108.800 -0.011 0.000 2.136 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 18 G C 0.343 175.229 174.900 -0.022 0.000 0.989 18 G CA 0.008 45.098 45.100 -0.017 0.000 0.682 18 G HN 0.474 nan 8.290 nan 0.000 0.522 19 V N 1.071 120.972 119.914 -0.021 0.000 2.740 19 V HA 0.256 4.376 4.120 0.000 0.000 0.303 19 V C 0.442 176.506 176.094 -0.049 0.000 1.054 19 V CA -0.115 62.169 62.300 -0.026 0.000 1.106 19 V CB 1.226 33.040 31.823 -0.015 0.000 0.957 19 V HN 0.415 nan 8.190 nan 0.000 0.486 20 N N 3.014 121.674 118.700 -0.067 0.000 2.443 20 N HA 0.372 5.112 4.740 0.000 0.000 0.269 20 N C -0.979 174.453 175.510 -0.130 0.000 0.985 20 N CA -0.343 52.640 53.050 -0.113 0.000 0.921 20 N CB 2.101 40.508 38.487 -0.134 0.000 1.195 20 N HN 0.362 nan 8.380 nan 0.000 0.492 21 V N 4.324 124.155 119.914 -0.138 0.000 2.334 21 V HA 0.406 4.526 4.120 0.000 0.000 0.267 21 V C 0.451 176.416 176.094 -0.214 0.000 1.040 21 V CA -0.517 61.700 62.300 -0.139 0.000 0.866 21 V CB 0.265 32.035 31.823 -0.088 0.000 1.019 21 V HN 0.463 nan 8.190 nan 0.000 0.468 22 I N 4.153 124.553 120.570 -0.282 0.000 2.321 22 I HA 0.515 4.685 4.170 0.000 0.000 0.291 22 I C 1.005 176.928 176.117 -0.324 0.000 0.998 22 I CA -0.179 60.846 61.300 -0.459 0.000 1.227 22 I CB 1.534 39.042 38.000 -0.821 0.000 1.368 22 I HN 0.646 nan 8.210 nan 0.000 0.466 23 G N 6.919 115.506 108.800 -0.354 0.000 2.333 23 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 23 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 23 G C -0.702 174.096 174.900 -0.170 0.000 1.150 23 G CA -0.324 44.620 45.100 -0.259 0.000 0.895 23 G HN 0.258 nan 8.290 nan 0.000 0.444 24 L N 1.828 123.115 121.223 0.107 0.000 2.343 24 L HA 0.447 4.787 4.340 0.000 0.000 0.275 24 L C 1.247 178.313 176.870 0.326 0.000 1.056 24 L CA -0.544 54.441 54.840 0.240 0.000 0.804 24 L CB 1.726 43.922 42.059 0.229 0.000 1.203 24 L HN 0.650 nan 8.230 nan 0.000 0.440 25 T N -0.121 114.626 114.554 0.322 0.000 2.901 25 T HA 0.306 4.656 4.350 0.000 0.000 0.301 25 T C 0.337 175.140 174.700 0.171 0.000 1.012 25 T CA -0.696 61.570 62.100 0.277 0.000 1.135 25 T CB 0.472 69.468 68.868 0.213 0.000 0.936 25 T HN 0.547 nan 8.240 nan 0.000 0.539 26 R N 1.442 122.019 120.500 0.128 0.000 2.643 26 R HA 0.498 4.838 4.340 0.000 0.000 0.270 26 R C 0.828 177.150 176.300 0.037 0.000 1.061 26 R CA 1.104 57.242 56.100 0.063 0.000 1.107 26 R CB -0.383 29.928 30.300 0.019 0.000 0.999 26 R HN 1.211 nan 8.270 nan 0.000 0.460 27 G N 1.050 109.864 108.800 0.024 0.000 2.362 27 G HA2 -0.060 3.900 3.960 0.000 0.000 0.517 27 G HA3 -0.060 3.900 3.960 0.000 0.000 0.517 27 G C 0.140 175.051 174.900 0.019 0.000 1.256 27 G CA -0.142 44.966 45.100 0.013 0.000 1.027 27 G HN 0.726 nan 8.290 nan 0.000 0.491 28 A N -0.722 122.106 122.820 0.014 0.000 2.019 28 A HA 0.306 4.626 4.320 0.000 0.000 0.219 28 A C 1.079 178.675 177.584 0.020 0.000 1.164 28 A CA 2.588 54.633 52.037 0.014 0.000 0.644 28 A CB -0.372 18.634 19.000 0.009 0.000 0.805 28 A HN 0.932 nan 8.150 nan 0.000 0.449 29 D N -0.965 119.452 120.400 0.029 0.000 2.163 29 D HA 0.483 5.123 4.640 0.000 0.000 0.248 29 D C -0.946 175.387 176.300 0.054 0.000 1.035 29 D CA 0.130 54.152 54.000 0.036 0.000 0.872 29 D CB 1.116 41.938 40.800 0.037 0.000 1.183 29 D HN -0.046 nan 8.370 nan 0.000 0.445 30 T N 4.178 118.763 114.554 0.051 0.000 3.060 30 T HA 0.460 4.810 4.350 0.000 0.000 0.367 30 T C -0.223 174.517 174.700 0.068 0.000 1.229 30 T CA -0.788 61.356 62.100 0.073 0.000 1.104 30 T CB 0.245 69.151 68.868 0.062 0.000 1.083 30 T HN 0.404 nan 8.240 nan 0.000 0.524 31 R N 0.750 121.317 120.500 0.113 0.000 2.869 31 R HA 0.729 5.069 4.340 0.000 0.000 0.263 31 R C -1.243 175.221 176.300 0.274 0.000 1.066 31 R CA -1.087 55.066 56.100 0.090 0.000 0.960 31 R CB 0.893 31.229 30.300 0.059 0.000 1.221 31 R HN 0.081 nan 8.270 nan 0.000 0.474 32 F N 2.232 122.210 119.950 0.045 0.000 2.456 32 F HA 0.164 4.691 4.527 0.000 0.000 0.358 32 F C 1.387 177.229 175.800 0.070 0.000 1.095 32 F CA -0.727 57.281 58.000 0.013 0.000 1.216 32 F CB 0.691 39.678 39.000 -0.022 0.000 1.125 32 F HN 0.817 nan 8.300 nan 0.000 0.549 33 H N -0.252 118.966 119.070 0.246 0.000 2.750 33 H HA 0.236 4.792 4.556 0.000 0.000 0.263 33 H C -0.399 175.048 175.328 0.197 0.000 0.964 33 H CA 0.311 56.469 56.048 0.183 0.000 1.205 33 H CB 0.273 30.127 29.762 0.153 0.000 1.454 33 H HN 0.574 nan 8.280 nan 0.000 0.503 34 H N -0.148 118.707 119.070 -0.359 0.000 3.140 34 H HA 0.497 5.053 4.556 0.000 0.000 0.336 34 H C -1.764 173.371 175.328 -0.321 0.000 1.142 34 H CA -0.649 55.254 56.048 -0.242 0.000 1.308 34 H CB 1.540 31.203 29.762 -0.164 0.000 1.970 34 H HN 0.225 nan 8.280 nan 0.000 0.521 35 S N 3.510 118.707 115.700 -0.838 0.000 2.498 35 S HA 0.281 4.751 4.470 0.000 0.000 0.317 35 S C -0.531 173.594 174.600 -0.792 0.000 1.090 35 S CA -0.920 56.875 58.200 -0.675 0.000 1.089 35 S CB 1.548 64.481 63.200 -0.445 0.000 0.997 35 S HN 0.615 nan 8.310 nan 0.000 0.470 36 E N 2.667 122.596 120.200 -0.451 0.000 2.167 36 E HA 0.205 4.555 4.350 0.000 0.000 0.284 36 E C -0.384 176.141 176.600 -0.126 0.000 1.016 36 E CA -0.375 55.928 56.400 -0.162 0.000 0.817 36 E CB 0.588 30.325 29.700 0.063 0.000 1.080 36 E HN 0.513 nan 8.360 nan 0.000 0.397 37 K N 5.315 125.656 120.400 -0.097 0.000 2.258 37 K HA 0.289 4.609 4.320 0.000 0.000 0.284 37 K C -0.928 175.651 176.600 -0.036 0.000 1.051 37 K CA -0.401 55.845 56.287 -0.067 0.000 0.923 37 K CB 0.440 32.905 32.500 -0.058 0.000 1.046 37 K HN 0.562 nan 8.250 nan 0.000 0.474 38 L N 3.836 125.040 121.223 -0.031 0.000 2.346 38 L HA 0.362 4.702 4.340 0.000 0.000 0.276 38 L C -0.360 176.502 176.870 -0.012 0.000 1.006 38 L CA -1.083 53.747 54.840 -0.017 0.000 0.817 38 L CB 1.893 43.944 42.059 -0.013 0.000 1.272 38 L HN 0.691 nan 8.230 nan 0.000 0.421 39 D N 1.777 122.172 120.400 -0.007 0.000 2.332 39 D HA 0.147 4.787 4.640 0.000 0.000 0.252 39 D C -0.155 176.145 176.300 -0.001 0.000 1.050 39 D CA -0.542 53.456 54.000 -0.005 0.000 0.970 39 D CB 1.627 42.424 40.800 -0.005 0.000 1.141 39 D HN 0.292 nan 8.370 nan 0.000 0.485 40 K N 0.083 120.483 120.400 0.000 0.000 2.491 40 K HA 0.137 4.457 4.320 0.000 0.000 0.279 40 K C 0.869 177.471 176.600 0.003 0.000 1.026 40 K CA 0.897 57.185 56.287 0.003 0.000 1.070 40 K CB -0.046 32.454 32.500 0.001 0.000 0.887 40 K HN 0.643 nan 8.250 nan 0.000 0.481 41 G N 3.041 111.845 108.800 0.008 0.000 2.234 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 41 G C -0.229 174.678 174.900 0.011 0.000 0.997 41 G CA 0.090 45.194 45.100 0.008 0.000 0.623 41 G HN 0.682 nan 8.290 nan 0.000 0.514 42 E N 0.093 120.299 120.200 0.009 0.000 2.383 42 E HA 0.468 4.818 4.350 0.000 0.000 0.264 42 E C -0.075 176.534 176.600 0.015 0.000 1.050 42 E CA -0.088 56.316 56.400 0.008 0.000 0.896 42 E CB 1.764 31.465 29.700 0.002 0.000 0.982 42 E HN 0.155 nan 8.360 nan 0.000 0.424 43 V N 3.742 123.663 119.914 0.012 0.000 2.495 43 V HA 0.319 4.439 4.120 0.000 0.000 0.298 43 V C -0.797 175.297 176.094 0.000 0.000 1.031 43 V CA -0.823 61.487 62.300 0.017 0.000 0.871 43 V CB 1.528 33.365 31.823 0.024 0.000 0.988 43 V HN 0.410 nan 8.190 nan 0.000 0.432 44 L N 6.512 127.734 121.223 -0.002 0.000 2.356 44 L HA 0.698 5.038 4.340 0.000 0.000 0.277 44 L C -0.817 176.041 176.870 -0.020 0.000 0.996 44 L CA 0.039 54.869 54.840 -0.017 0.000 0.822 44 L CB 1.501 43.550 42.059 -0.016 0.000 1.256 44 L HN 0.568 nan 8.230 nan 0.000 0.413 45 I N 5.423 125.964 120.570 -0.047 0.000 2.354 45 I HA 0.727 4.898 4.170 0.000 0.000 0.286 45 I C -0.189 175.881 176.117 -0.079 0.000 1.007 45 I CA -0.252 61.009 61.300 -0.064 0.000 1.167 45 I CB 1.585 39.479 38.000 -0.176 0.000 1.320 45 I HN 0.755 nan 8.210 nan 0.000 0.458 46 A N 6.046 128.850 122.820 -0.026 0.000 2.356 46 A HA 0.685 5.005 4.320 0.000 0.000 0.310 46 A C -0.671 176.879 177.584 -0.058 0.000 1.075 46 A CA -0.618 51.384 52.037 -0.058 0.000 0.746 46 A CB 1.180 20.131 19.000 -0.082 0.000 1.221 46 A HN 0.673 nan 8.150 nan 0.000 0.443 47 Q N 0.495 120.271 119.800 -0.040 0.000 2.256 47 Q HA 0.491 4.831 4.340 0.000 0.000 0.232 47 Q C -1.147 174.773 176.000 -0.134 0.000 0.965 47 Q CA -0.292 55.506 55.803 -0.008 0.000 0.908 47 Q CB 0.978 29.762 28.738 0.075 0.000 1.209 47 Q HN 0.653 nan 8.270 nan 0.000 0.489 48 F N 0.798 120.801 119.950 0.088 0.000 2.429 48 F HA 0.223 4.750 4.527 0.000 0.000 0.348 48 F C 1.005 176.844 175.800 0.066 0.000 1.109 48 F CA 0.117 58.159 58.000 0.070 0.000 1.232 48 F CB 0.892 39.920 39.000 0.047 0.000 1.157 48 F HN 0.503 nan 8.300 nan 0.000 0.564 49 T N -2.044 112.663 114.554 0.254 0.000 2.696 49 T HA 0.255 4.605 4.350 0.000 0.000 0.291 49 T C 0.764 175.523 174.700 0.098 0.000 1.095 49 T CA -0.683 61.509 62.100 0.154 0.000 1.026 49 T CB 1.308 70.262 68.868 0.144 0.000 1.390 49 T HN 0.640 nan 8.240 nan 0.000 0.513 50 E N -0.139 120.081 120.200 0.035 0.000 2.130 50 E HA -0.268 4.082 4.350 0.000 0.000 0.196 50 E C 1.352 177.800 176.600 -0.252 0.000 0.998 50 E CA 1.851 58.174 56.400 -0.128 0.000 0.806 50 E CB -0.236 29.334 29.700 -0.216 0.000 0.738 50 E HN 0.759 nan 8.360 nan 0.000 0.459 51 H N -1.288 117.763 119.070 -0.032 0.000 2.562 51 H HA 0.203 4.759 4.556 0.000 0.000 0.267 51 H C -0.190 175.130 175.328 -0.013 0.000 0.959 51 H CA 0.975 56.956 56.048 -0.112 0.000 1.204 51 H CB 0.801 30.371 29.762 -0.319 0.000 1.430 51 H HN -0.090 nan 8.280 nan 0.000 0.545 52 T N -0.047 114.634 114.554 0.212 0.000 2.815 52 T HA 0.253 4.603 4.350 0.000 0.000 0.289 52 T C 0.502 175.409 174.700 0.345 0.000 1.000 52 T CA -0.437 61.864 62.100 0.334 0.000 0.958 52 T CB 1.380 70.472 68.868 0.374 0.000 0.944 52 T HN 0.306 nan 8.240 nan 0.000 0.442 53 S N 0.924 116.799 115.700 0.290 0.000 2.603 53 S HA 0.654 5.124 4.470 0.000 0.000 0.232 53 S C 0.437 175.153 174.600 0.194 0.000 1.016 53 S CA -0.354 57.965 58.200 0.198 0.000 0.976 53 S CB 0.508 63.748 63.200 0.068 0.000 0.921 53 S HN 0.880 nan 8.310 nan 0.000 0.516 54 A N 0.889 123.913 122.820 0.340 0.000 2.547 54 A HA 0.787 5.107 4.320 0.000 0.000 0.297 54 A C -1.451 176.308 177.584 0.291 0.000 1.056 54 A CA -0.718 51.512 52.037 0.321 0.000 0.688 54 A CB 1.053 20.158 19.000 0.176 0.000 1.282 54 A HN 0.379 nan 8.150 nan 0.000 0.400 55 I N 1.265 121.983 120.570 0.245 0.000 2.499 55 I HA 0.429 4.599 4.170 0.000 0.000 0.288 55 I C -0.243 175.901 176.117 0.045 0.000 1.048 55 I CA -0.432 60.913 61.300 0.076 0.000 1.062 55 I CB 2.295 40.277 38.000 -0.029 0.000 1.238 55 I HN 0.663 nan 8.210 nan 0.000 0.426 56 K N 5.390 125.780 120.400 -0.018 0.000 2.244 56 K HA 0.702 5.022 4.320 0.000 0.000 0.260 56 K C -1.435 175.126 176.600 -0.066 0.000 0.951 56 K CA -0.570 55.707 56.287 -0.018 0.000 0.826 56 K CB 1.908 34.408 32.500 0.000 0.000 1.108 56 K HN 0.379 nan 8.250 nan 0.000 0.433 57 V N 5.104 124.997 119.914 -0.035 0.000 2.384 57 V HA 0.430 4.551 4.120 0.000 0.000 0.287 57 V C -0.134 175.943 176.094 -0.028 0.000 1.020 57 V CA -0.788 61.485 62.300 -0.044 0.000 0.850 57 V CB 1.318 33.122 31.823 -0.030 0.000 0.987 57 V HN 0.743 nan 8.190 nan 0.000 0.436 58 R N 2.799 123.276 120.500 -0.040 0.000 2.532 58 R HA 0.730 5.070 4.340 0.000 0.000 0.295 58 R C 0.482 176.772 176.300 -0.016 0.000 0.968 58 R CA 0.299 56.387 56.100 -0.020 0.000 0.916 58 R CB 1.921 32.207 30.300 -0.023 0.000 1.124 58 R HN 1.090 nan 8.270 nan 0.000 0.463 59 G N 2.211 111.009 108.800 -0.003 0.000 2.728 59 G HA2 -0.206 3.755 3.960 0.000 0.000 0.294 59 G HA3 -0.206 3.755 3.960 0.000 0.000 0.294 59 G C -1.036 173.869 174.900 0.008 0.000 1.342 59 G CA -0.816 44.284 45.100 0.001 0.000 0.866 59 G HN 0.385 nan 8.290 nan 0.000 0.534 60 K N 0.679 121.087 120.400 0.013 0.000 2.276 60 K HA 0.677 4.997 4.320 0.000 0.000 0.285 60 K C 0.276 176.896 176.600 0.034 0.000 1.062 60 K CA 0.534 56.835 56.287 0.024 0.000 0.918 60 K CB 1.071 33.585 32.500 0.023 0.000 1.055 60 K HN 1.576 nan 8.250 nan 0.000 0.477 61 A N 3.614 126.464 122.820 0.051 0.000 2.604 61 A HA 0.358 4.678 4.320 0.000 0.000 0.295 61 A C -2.141 175.516 177.584 0.122 0.000 1.067 61 A CA -0.780 51.299 52.037 0.070 0.000 0.683 61 A CB 0.976 19.995 19.000 0.031 0.000 1.281 61 A HN 0.624 nan 8.150 nan 0.000 0.407 62 Y N 1.762 122.064 120.300 0.002 0.000 2.331 62 Y HA 0.768 5.318 4.550 0.000 0.000 0.338 62 Y C -0.864 175.040 175.900 0.008 0.000 0.992 62 Y CA -0.911 57.193 58.100 0.006 0.000 1.121 62 Y CB 0.945 39.409 38.460 0.007 0.000 1.184 62 Y HN 0.553 nan 8.280 nan 0.000 0.469 63 I N 6.420 126.673 120.570 -0.527 0.000 2.498 63 I HA 0.348 4.519 4.170 0.000 0.000 0.290 63 I C -1.048 174.771 176.117 -0.497 0.000 1.032 63 I CA -0.794 60.283 61.300 -0.373 0.000 1.073 63 I CB 2.064 39.960 38.000 -0.174 0.000 1.251 63 I HN 0.546 nan 8.210 nan 0.000 0.426 64 Q N 4.495 124.089 119.800 -0.343 0.000 2.312 64 Q HA 0.634 4.974 4.340 0.000 0.000 0.263 64 Q C -0.420 175.483 176.000 -0.161 0.000 0.995 64 Q CA -0.749 54.911 55.803 -0.237 0.000 0.853 64 Q CB 2.776 31.425 28.738 -0.148 0.000 1.300 64 Q HN 0.777 nan 8.270 nan 0.000 0.448 65 T N -2.580 111.880 114.554 -0.157 0.000 2.716 65 T HA 0.341 4.691 4.350 0.000 0.000 0.286 65 T C 0.638 175.199 174.700 -0.231 0.000 1.052 65 T CA -0.915 61.060 62.100 -0.209 0.000 1.024 65 T CB 1.385 70.151 68.868 -0.169 0.000 1.349 65 T HN 0.660 nan 8.240 nan 0.000 0.525 66 R N -0.479 119.809 120.500 -0.352 0.000 2.200 66 R HA -0.126 4.214 4.340 0.000 0.000 0.234 66 R C 1.069 177.260 176.300 -0.182 0.000 1.127 66 R CA 1.397 57.303 56.100 -0.323 0.000 0.989 66 R CB -0.403 29.642 30.300 -0.425 0.000 0.869 66 R HN 0.661 nan 8.270 nan 0.000 0.459 67 H N -1.218 117.819 119.070 -0.056 0.000 2.539 67 H HA 0.312 4.868 4.556 0.000 0.000 0.269 67 H C 0.980 176.288 175.328 -0.033 0.000 0.980 67 H CA 0.774 56.800 56.048 -0.037 0.000 1.152 67 H CB 0.802 30.547 29.762 -0.028 0.000 1.407 67 H HN 0.480 nan 8.280 nan 0.000 0.564 68 G N -0.046 108.779 108.800 0.043 0.000 2.280 68 G HA2 -0.003 3.957 3.960 0.000 0.000 0.277 68 G HA3 -0.003 3.957 3.960 0.000 0.000 0.277 68 G C -0.933 173.949 174.900 -0.029 0.000 1.288 68 G CA -0.385 44.725 45.100 0.016 0.000 1.075 68 G HN 0.444 nan 8.290 nan 0.000 0.480 69 V N -1.477 118.421 119.914 -0.026 0.000 2.919 69 V HA 0.969 5.089 4.120 0.000 0.000 0.316 69 V C -0.002 176.060 176.094 -0.054 0.000 1.077 69 V CA -0.542 61.703 62.300 -0.092 0.000 0.977 69 V CB 1.706 33.499 31.823 -0.050 0.000 1.039 69 V HN 1.837 nan 8.190 nan 0.000 0.441 70 I N 0.791 121.295 120.570 -0.110 0.000 2.947 70 I HA 0.556 4.727 4.170 0.000 0.000 0.301 70 I C -1.231 174.871 176.117 -0.025 0.000 1.453 70 I CA -0.365 60.916 61.300 -0.033 0.000 0.984 70 I CB 2.544 40.530 38.000 -0.022 0.000 1.333 70 I HN 0.906 nan 8.210 nan 0.000 0.475 71 E N 3.458 123.683 120.200 0.041 0.000 2.176 71 E HA 0.395 4.745 4.350 0.000 0.000 0.267 71 E C -0.900 175.723 176.600 0.039 0.000 0.893 71 E CA -0.675 55.765 56.400 0.067 0.000 0.761 71 E CB 1.898 31.667 29.700 0.116 0.000 1.133 71 E HN 0.586 nan 8.360 nan 0.000 0.409 72 S N 2.611 118.329 115.700 0.029 0.000 2.603 72 S HA 0.365 4.835 4.470 0.000 0.000 0.268 72 S C 0.040 174.657 174.600 0.029 0.000 1.317 72 S CA -0.703 57.511 58.200 0.023 0.000 1.012 72 S CB 1.470 64.677 63.200 0.013 0.000 0.926 72 S HN 0.473 nan 8.310 nan 0.000 0.539 73 E N -0.582 119.631 120.200 0.023 0.000 2.369 73 E HA 0.630 4.980 4.350 0.000 0.000 0.270 73 E C 0.092 176.702 176.600 0.017 0.000 0.909 73 E CA -0.911 55.502 56.400 0.022 0.000 0.775 73 E CB 2.030 31.743 29.700 0.021 0.000 1.270 73 E HN 0.809 nan 8.360 nan 0.000 0.445 74 G N 0.000 108.809 108.800 0.015 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925