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 3k3s_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTNL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.848 174.900 -0.087 0.000 0.946 0 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 3 Y N -1.166 119.198 120.300 0.107 0.000 2.638 3 Y HA 0.805 5.355 4.550 -0.000 0.000 0.335 3 Y C -1.014 174.946 175.900 0.099 0.000 1.155 3 Y CA -1.405 56.794 58.100 0.165 0.000 1.046 3 Y CB 1.476 40.117 38.460 0.302 0.000 1.303 3 Y HN -0.056 nan 8.280 nan 0.000 0.460 4 I N 2.000 122.714 120.570 0.240 0.000 2.534 4 I HA 0.434 4.604 4.170 0.000 0.000 0.288 4 I C -1.373 174.802 176.117 0.097 0.000 1.077 4 I CA -0.940 60.446 61.300 0.142 0.000 1.051 4 I CB 1.718 39.765 38.000 0.077 0.000 1.234 4 I HN 0.765 nan 8.210 nan 0.000 0.425 5 K N 7.294 127.746 120.400 0.087 0.000 2.262 5 K HA 0.391 4.711 4.320 0.000 0.000 0.282 5 K C 0.315 176.930 176.600 0.025 0.000 1.066 5 K CA -0.372 55.924 56.287 0.014 0.000 0.901 5 K CB 0.987 33.497 32.500 0.015 0.000 1.089 5 K HN 0.734 nan 8.250 nan 0.000 0.476 6 I N 2.200 122.779 120.570 0.015 0.000 2.333 6 I HA -0.101 4.069 4.170 0.000 0.000 0.246 6 I C 1.133 177.312 176.117 0.103 0.000 1.106 6 I CA 0.712 62.051 61.300 0.064 0.000 1.411 6 I CB -0.058 37.988 38.000 0.076 0.000 1.082 6 I HN 0.606 nan 8.210 nan 0.000 0.420 7 H N -0.277 118.791 119.070 -0.003 0.000 2.690 7 H HA 0.398 4.954 4.556 -0.000 0.000 0.368 7 H C 0.457 175.782 175.328 -0.006 0.000 1.150 7 H CA -0.125 55.928 56.048 0.010 0.000 1.174 7 H CB 2.202 31.977 29.762 0.023 0.000 1.684 7 H HN 0.007 nan 8.280 nan 0.000 0.538 8 A N 4.089 126.789 122.820 -0.200 0.000 2.024 8 A HA -0.095 4.225 4.320 0.000 0.000 0.220 8 A C 2.052 179.704 177.584 0.113 0.000 1.164 8 A CA 1.143 53.153 52.037 -0.045 0.000 0.643 8 A CB -0.393 18.532 19.000 -0.125 0.000 0.806 8 A HN 0.662 nan 8.150 nan 0.000 0.451 9 L N -0.278 121.152 121.223 0.346 0.000 2.558 9 L HA 0.051 4.391 4.340 0.000 0.000 0.225 9 L C -0.251 176.665 176.870 0.077 0.000 1.128 9 L CA -0.379 54.569 54.840 0.181 0.000 0.868 9 L CB -0.284 41.864 42.059 0.148 0.000 1.006 9 L HN 0.173 nan 8.230 nan 0.000 0.454 10 D N 0.935 121.379 120.400 0.073 0.000 2.399 10 D HA -0.006 4.634 4.640 0.000 0.000 0.241 10 D C 0.851 177.125 176.300 -0.044 0.000 1.133 10 D CA 0.185 54.172 54.000 -0.021 0.000 0.890 10 D CB 0.670 41.438 40.800 -0.054 0.000 1.201 10 D HN 0.139 nan 8.370 nan 0.000 0.432 11 N N -0.232 118.426 118.700 -0.070 0.000 2.187 11 N HA 0.037 4.777 4.740 0.000 0.000 0.212 11 N C -0.335 175.110 175.510 -0.109 0.000 1.152 11 N CA -0.329 52.681 53.050 -0.067 0.000 0.872 11 N CB 0.189 38.651 38.487 -0.042 0.000 1.025 11 N HN 0.185 nan 8.380 nan 0.000 0.514 12 V N -3.688 116.129 119.914 -0.161 0.000 2.914 12 V HA 1.017 5.137 4.120 0.000 0.000 0.314 12 V C -0.495 175.393 176.094 -0.342 0.000 1.084 12 V CA -1.256 60.891 62.300 -0.255 0.000 0.963 12 V CB 1.313 33.010 31.823 -0.209 0.000 1.025 12 V HN 0.231 nan 8.190 nan 0.000 0.432 13 A N 2.391 124.836 122.820 -0.625 0.000 2.386 13 A HA 0.936 5.256 4.320 0.000 0.000 0.308 13 A C -0.765 176.523 177.584 -0.494 0.000 1.128 13 A CA -0.825 50.874 52.037 -0.564 0.000 0.789 13 A CB 2.045 20.680 19.000 -0.608 0.000 1.325 13 A HN 1.405 nan 8.150 nan 0.000 0.437 14 V N 1.311 121.145 119.914 -0.133 0.000 2.370 14 V HA 0.563 4.683 4.120 0.000 0.000 0.283 14 V C 0.763 177.011 176.094 0.256 0.000 1.023 14 V CA -0.384 61.955 62.300 0.063 0.000 0.857 14 V CB 1.005 32.866 31.823 0.064 0.000 0.985 14 V HN 1.189 nan 8.190 nan 0.000 0.443 15 A N 5.214 128.260 122.820 0.376 0.000 2.477 15 A HA 0.494 4.814 4.320 0.000 0.000 0.246 15 A C 0.629 178.337 177.584 0.206 0.000 1.078 15 A CA 0.014 52.266 52.037 0.359 0.000 0.770 15 A CB 0.084 19.248 19.000 0.274 0.000 1.011 15 A HN 0.921 nan 8.150 nan 0.000 0.494 16 L N 1.131 122.451 121.223 0.160 0.000 2.693 16 L HA 0.411 4.751 4.340 0.000 0.000 0.235 16 L C 0.849 177.749 176.870 0.051 0.000 1.127 16 L CA 0.596 55.488 54.840 0.087 0.000 0.914 16 L CB -0.242 41.846 42.059 0.049 0.000 1.193 16 L HN 0.821 nan 8.230 nan 0.000 0.502 17 A N -1.172 121.678 122.820 0.050 0.000 2.568 17 A HA 0.530 4.850 4.320 0.000 0.000 0.291 17 A C -1.529 176.053 177.584 -0.003 0.000 1.159 17 A CA -0.669 51.377 52.037 0.015 0.000 0.679 17 A CB 0.987 19.990 19.000 0.004 0.000 1.285 17 A HN -0.038 nan 8.150 nan 0.000 0.428 18 D N 1.814 122.194 120.400 -0.033 0.000 2.336 18 D HA 0.424 5.064 4.640 0.000 0.000 0.249 18 D C -0.482 175.775 176.300 -0.071 0.000 1.213 18 D CA 0.599 54.555 54.000 -0.073 0.000 0.870 18 D CB 0.569 41.318 40.800 -0.084 0.000 1.076 18 D HN 0.381 nan 8.370 nan 0.000 0.483 19 L N 1.559 122.728 121.223 -0.091 0.000 2.307 19 L HA 0.532 4.872 4.340 0.000 0.000 0.282 19 L C 0.761 177.556 176.870 -0.126 0.000 1.051 19 L CA -1.002 53.779 54.840 -0.100 0.000 0.804 19 L CB 1.356 43.336 42.059 -0.133 0.000 1.197 19 L HN 0.262 nan 8.230 nan 0.000 0.431 20 A N 2.381 125.140 122.820 -0.102 0.000 2.340 20 A HA 0.220 4.540 4.320 0.000 0.000 0.268 20 A C 0.124 177.644 177.584 -0.107 0.000 1.100 20 A CA -0.441 51.538 52.037 -0.096 0.000 0.803 20 A CB 0.439 19.398 19.000 -0.070 0.000 1.043 20 A HN 0.812 nan 8.150 nan 0.000 0.488 21 E N 0.536 120.678 120.200 -0.096 0.000 2.529 21 E HA 0.273 4.623 4.350 0.000 0.000 0.259 21 E C 1.125 177.681 176.600 -0.073 0.000 0.966 21 E CA 1.124 57.473 56.400 -0.085 0.000 0.937 21 E CB -0.040 29.623 29.700 -0.063 0.000 0.923 21 E HN 1.406 nan 8.360 nan 0.000 0.468 22 G N 3.272 112.026 108.800 -0.076 0.000 2.253 22 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 22 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 22 G C 0.231 175.090 174.900 -0.069 0.000 0.997 22 G CA 0.024 45.088 45.100 -0.061 0.000 0.640 22 G HN 0.639 nan 8.290 nan 0.000 0.496 23 T N 2.051 116.549 114.554 -0.093 0.000 2.902 23 T HA 0.411 4.761 4.350 0.000 0.000 0.301 23 T C 0.170 174.808 174.700 -0.104 0.000 1.012 23 T CA 0.470 62.516 62.100 -0.090 0.000 1.151 23 T CB 1.347 70.147 68.868 -0.114 0.000 0.946 23 T HN 0.399 nan 8.240 nan 0.000 0.542 24 E N 1.832 121.993 120.200 -0.065 0.000 2.200 24 E HA 0.414 4.764 4.350 0.000 0.000 0.283 24 E C -0.669 175.884 176.600 -0.078 0.000 1.015 24 E CA -0.518 55.843 56.400 -0.066 0.000 0.819 24 E CB 1.073 30.756 29.700 -0.029 0.000 1.081 24 E HN 0.282 nan 8.360 nan 0.000 0.397 25 V N 2.634 122.451 119.914 -0.161 0.000 2.581 25 V HA 0.374 4.495 4.120 0.000 0.000 0.303 25 V C -0.366 175.608 176.094 -0.200 0.000 1.041 25 V CA -0.576 61.520 62.300 -0.340 0.000 0.907 25 V CB 2.028 33.499 31.823 -0.587 0.000 0.994 25 V HN 0.606 nan 8.190 nan 0.000 0.442 26 S N 2.982 118.624 115.700 -0.096 0.000 2.707 26 S HA 0.744 5.214 4.470 0.000 0.000 0.303 26 S C -0.902 173.803 174.600 0.174 0.000 1.132 26 S CA -0.501 57.727 58.200 0.047 0.000 1.046 26 S CB 1.728 64.990 63.200 0.103 0.000 1.004 26 S HN 0.598 nan 8.310 nan 0.000 0.483 27 V N 2.559 122.535 119.914 0.104 0.000 3.012 27 V HA 0.499 4.619 4.120 0.000 0.000 0.307 27 V C -0.915 175.227 176.094 0.081 0.000 1.166 27 V CA -0.572 61.825 62.300 0.161 0.000 0.974 27 V CB 2.029 33.979 31.823 0.212 0.000 1.040 27 V HN 0.968 nan 8.190 nan 0.000 0.428 28 D N 4.237 124.680 120.400 0.073 0.000 2.737 28 D HA -0.203 4.437 4.640 0.000 0.000 0.233 28 D C 0.791 177.108 176.300 0.029 0.000 1.155 28 D CA 1.575 55.599 54.000 0.039 0.000 0.667 28 D CB -0.945 39.871 40.800 0.026 0.000 1.060 28 D HN 0.876 nan 8.370 nan 0.000 0.427 29 N N -1.481 117.241 118.700 0.036 0.000 2.900 29 N HA -0.238 4.502 4.740 0.000 0.000 0.240 29 N C -0.542 174.981 175.510 0.022 0.000 0.953 29 N CA 1.565 54.632 53.050 0.027 0.000 0.950 29 N CB -1.079 37.419 38.487 0.019 0.000 1.102 29 N HN 0.688 nan 8.380 nan 0.000 0.593 30 Q N 0.275 120.088 119.800 0.022 0.000 2.241 30 Q HA 0.499 4.839 4.340 0.000 0.000 0.254 30 Q C 0.444 176.448 176.000 0.007 0.000 0.917 30 Q CA -0.213 55.598 55.803 0.013 0.000 0.919 30 Q CB 1.976 30.718 28.738 0.008 0.000 1.237 30 Q HN 0.189 nan 8.270 nan 0.000 0.434 31 T N 0.269 114.824 114.554 0.002 0.000 2.945 31 T HA 0.712 5.062 4.350 0.000 0.000 0.286 31 T C -1.072 173.622 174.700 -0.011 0.000 1.025 31 T CA -0.623 61.471 62.100 -0.011 0.000 1.039 31 T CB 1.389 70.255 68.868 -0.005 0.000 1.068 31 T HN 0.371 nan 8.240 nan 0.000 0.497 32 V N 2.102 122.000 119.914 -0.027 0.000 3.108 32 V HA 0.514 4.635 4.120 0.000 0.000 0.287 32 V C -0.932 175.133 176.094 -0.049 0.000 1.436 32 V CA -0.630 61.663 62.300 -0.012 0.000 1.001 32 V CB 2.699 34.547 31.823 0.041 0.000 1.141 32 V HN 1.125 nan 8.190 nan 0.000 0.443 33 T N 6.416 120.946 114.554 -0.041 0.000 2.758 33 T HA 0.552 4.902 4.350 0.000 0.000 0.285 33 T C -0.186 174.468 174.700 -0.077 0.000 0.981 33 T CA -0.264 61.797 62.100 -0.066 0.000 0.965 33 T CB 0.780 69.623 68.868 -0.042 0.000 0.927 33 T HN 0.508 nan 8.240 nan 0.000 0.448 34 L N 3.863 125.000 121.223 -0.143 0.000 2.490 34 L HA 0.236 4.576 4.340 0.000 0.000 0.274 34 L C 1.646 178.467 176.870 -0.082 0.000 1.201 34 L CA 0.129 54.875 54.840 -0.158 0.000 0.869 34 L CB 0.539 42.441 42.059 -0.262 0.000 1.123 34 L HN 0.636 nan 8.230 nan 0.000 0.484 35 R N 1.256 121.733 120.500 -0.039 0.000 2.307 35 R HA 0.140 4.480 4.340 0.000 0.000 0.200 35 R C -0.090 176.206 176.300 -0.006 0.000 0.893 35 R CA 0.043 56.137 56.100 -0.010 0.000 1.042 35 R CB 0.550 30.863 30.300 0.023 0.000 1.059 35 R HN 0.607 nan 8.270 nan 0.000 0.530 36 Q N -0.099 119.694 119.800 -0.012 0.000 2.484 36 Q HA 0.207 4.547 4.340 0.000 0.000 0.285 36 Q C -1.440 174.503 176.000 -0.095 0.000 1.097 36 Q CA -0.821 54.965 55.803 -0.029 0.000 0.802 36 Q CB 1.662 30.414 28.738 0.023 0.000 1.444 36 Q HN -0.096 nan 8.270 nan 0.000 0.429 37 D N 0.369 120.695 120.400 -0.124 0.000 2.506 37 D HA 0.128 4.768 4.640 0.000 0.000 0.234 37 D C -0.871 175.258 176.300 -0.284 0.000 1.143 37 D CA 0.479 54.371 54.000 -0.180 0.000 0.871 37 D CB 0.617 41.314 40.800 -0.173 0.000 1.190 37 D HN 0.096 nan 8.370 nan 0.000 0.459 38 V N 1.946 121.691 119.914 -0.281 0.000 2.419 38 V HA 0.454 4.574 4.120 0.000 0.000 0.287 38 V C 0.397 176.316 176.094 -0.292 0.000 1.017 38 V CA -1.106 60.996 62.300 -0.330 0.000 0.844 38 V CB 1.368 33.103 31.823 -0.148 0.000 1.011 38 V HN 0.697 nan 8.190 nan 0.000 0.429 39 A N 5.513 128.038 122.820 -0.490 0.000 2.520 39 A HA 0.404 4.724 4.320 0.000 0.000 0.235 39 A C 0.867 178.318 177.584 -0.223 0.000 1.065 39 A CA -0.189 51.578 52.037 -0.450 0.000 0.764 39 A CB 0.102 18.633 19.000 -0.782 0.000 1.002 39 A HN 1.046 nan 8.150 nan 0.000 0.502 40 R N 1.350 121.795 120.500 -0.092 0.000 2.638 40 R HA 0.303 4.643 4.340 0.000 0.000 0.268 40 R C 0.897 177.278 176.300 0.134 0.000 1.006 40 R CA 0.560 56.678 56.100 0.030 0.000 1.088 40 R CB -0.259 30.055 30.300 0.023 0.000 0.950 40 R HN 2.026 nan 8.270 nan 0.000 0.419 41 G N 0.985 109.894 108.800 0.181 0.000 2.225 41 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 41 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 41 G C 0.034 175.110 174.900 0.294 0.000 0.988 41 G CA 0.358 45.591 45.100 0.221 0.000 0.625 41 G HN 0.858 nan 8.290 nan 0.000 0.527 42 H N 0.806 119.948 119.070 0.120 0.000 2.488 42 H HA 0.457 5.013 4.556 -0.000 0.000 0.347 42 H C 0.244 175.710 175.328 0.230 0.000 1.174 42 H CA -0.328 55.825 56.048 0.175 0.000 1.307 42 H CB 0.931 30.780 29.762 0.145 0.000 1.517 42 H HN 0.162 nan 8.280 nan 0.000 0.554 43 K N 1.612 122.218 120.400 0.343 0.000 2.118 43 K HA 0.285 4.605 4.320 0.000 0.000 0.264 43 K C -0.862 175.955 176.600 0.362 0.000 1.000 43 K CA -0.368 56.037 56.287 0.198 0.000 0.929 43 K CB 0.912 33.450 32.500 0.064 0.000 1.021 43 K HN 0.329 nan 8.250 nan 0.000 0.463 44 F N -1.393 118.633 119.950 0.126 0.000 2.613 44 F HA 0.653 5.180 4.527 -0.000 0.000 0.310 44 F C -0.871 174.955 175.800 0.043 0.000 1.085 44 F CA -1.571 56.493 58.000 0.106 0.000 0.945 44 F CB 0.902 39.955 39.000 0.088 0.000 1.298 44 F HN 0.436 nan 8.300 nan 0.000 0.455 45 A N 2.882 125.805 122.820 0.171 0.000 2.409 45 A HA 0.507 4.827 4.320 0.000 0.000 0.262 45 A C 0.408 178.038 177.584 0.077 0.000 1.113 45 A CA -0.555 51.511 52.037 0.047 0.000 0.790 45 A CB 0.256 19.294 19.000 0.063 0.000 1.046 45 A HN 1.023 nan 8.150 nan 0.000 0.496 46 L N 1.411 122.618 121.223 -0.027 0.000 2.446 46 L HA 0.128 4.468 4.340 0.000 0.000 0.219 46 L C 1.231 178.111 176.870 0.016 0.000 1.116 46 L CA 0.961 55.799 54.840 -0.003 0.000 0.844 46 L CB 0.049 42.071 42.059 -0.063 0.000 0.970 46 L HN 0.798 nan 8.230 nan 0.000 0.457 47 T N -2.032 112.528 114.554 0.010 0.000 2.792 47 T HA 0.214 4.564 4.350 0.000 0.000 0.303 47 T C -1.461 173.248 174.700 0.014 0.000 1.310 47 T CA -0.818 61.289 62.100 0.012 0.000 1.007 47 T CB 1.483 70.353 68.868 0.002 0.000 1.335 47 T HN -0.198 nan 8.240 nan 0.000 0.504 48 D N 1.670 122.078 120.400 0.014 0.000 2.472 48 D HA 0.293 4.933 4.640 0.000 0.000 0.237 48 D C -0.188 176.116 176.300 0.007 0.000 1.141 48 D CA 0.744 54.752 54.000 0.014 0.000 0.875 48 D CB 0.289 41.097 40.800 0.012 0.000 1.192 48 D HN 0.406 nan 8.370 nan 0.000 0.450 49 I N 1.682 122.256 120.570 0.007 0.000 2.468 49 I HA 0.359 4.529 4.170 0.000 0.000 0.284 49 I C 0.180 176.301 176.117 0.007 0.000 1.038 49 I CA -0.888 60.414 61.300 0.003 0.000 1.083 49 I CB 1.640 39.636 38.000 -0.006 0.000 1.223 49 I HN 0.272 nan 8.210 nan 0.000 0.443 50 A N 5.879 128.704 122.820 0.009 0.000 2.332 50 A HA 0.287 4.607 4.320 0.000 0.000 0.258 50 A C 0.289 177.884 177.584 0.018 0.000 1.087 50 A CA -0.383 51.660 52.037 0.011 0.000 0.802 50 A CB 0.421 19.426 19.000 0.007 0.000 1.042 50 A HN 0.783 nan 8.150 nan 0.000 0.489 51 K N 0.262 120.673 120.400 0.019 0.000 2.504 51 K HA 0.207 4.527 4.320 0.000 0.000 0.278 51 K C 1.254 177.875 176.600 0.034 0.000 1.025 51 K CA 1.405 57.711 56.287 0.032 0.000 1.093 51 K CB -0.327 32.187 32.500 0.023 0.000 0.873 51 K HN 1.650 nan 8.250 nan 0.000 0.483 52 G N 1.982 110.828 108.800 0.076 0.000 2.253 52 G HA2 -0.318 3.642 3.960 0.000 0.000 0.251 52 G HA3 -0.318 3.642 3.960 0.000 0.000 0.251 52 G C 0.163 175.087 174.900 0.039 0.000 0.998 52 G CA 0.110 45.228 45.100 0.030 0.000 0.621 52 G HN 0.970 nan 8.290 nan 0.000 0.524 53 A N 0.337 123.187 122.820 0.051 0.000 2.371 53 A HA 0.582 4.902 4.320 0.000 0.000 0.257 53 A C 0.563 178.189 177.584 0.070 0.000 1.089 53 A CA -0.095 51.964 52.037 0.037 0.000 0.794 53 A CB 0.211 19.222 19.000 0.019 0.000 1.029 53 A HN 0.389 nan 8.150 nan 0.000 0.488 54 N N 0.412 119.142 118.700 0.050 0.000 2.458 54 N HA 0.145 4.885 4.740 0.000 0.000 0.258 54 N C -0.267 175.253 175.510 0.016 0.000 1.219 54 N CA 0.109 53.190 53.050 0.052 0.000 0.902 54 N CB 0.795 39.297 38.487 0.025 0.000 1.076 54 N HN 0.346 nan 8.380 nan 0.000 0.455 55 V N 3.909 123.822 119.914 -0.001 0.000 2.530 55 V HA 0.202 4.322 4.120 0.000 0.000 0.282 55 V C 0.527 176.590 176.094 -0.051 0.000 1.048 55 V CA -0.296 61.978 62.300 -0.044 0.000 0.997 55 V CB 0.717 32.495 31.823 -0.074 0.000 0.987 55 V HN 0.401 nan 8.190 nan 0.000 0.477 56 I N 5.547 126.075 120.570 -0.069 0.000 2.362 56 I HA 0.570 4.740 4.170 0.000 0.000 0.289 56 I C -0.150 175.884 176.117 -0.139 0.000 0.994 56 I CA -0.411 60.841 61.300 -0.080 0.000 1.158 56 I CB 1.327 39.293 38.000 -0.058 0.000 1.315 56 I HN 0.656 nan 8.210 nan 0.000 0.451 57 K N 5.595 125.880 120.400 -0.191 0.000 2.525 57 K HA 0.353 4.673 4.320 0.000 0.000 0.254 57 K C -1.023 175.348 176.600 -0.382 0.000 0.934 57 K CA -0.348 55.695 56.287 -0.407 0.000 0.802 57 K CB 1.632 33.766 32.500 -0.609 0.000 1.295 57 K HN 0.392 nan 8.250 nan 0.000 0.433 58 Y N 0.909 121.200 120.300 -0.015 0.000 4.604 58 Y HA -0.276 4.274 4.550 -0.000 0.000 0.230 58 Y C 0.889 176.677 175.900 -0.187 0.000 1.066 58 Y CA 1.151 59.241 58.100 -0.017 0.000 1.990 58 Y CB -2.290 36.156 38.460 -0.023 0.000 1.619 58 Y HN 1.072 nan 8.280 nan 0.000 0.649 59 G N -0.851 107.786 108.800 -0.272 0.000 2.184 59 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 59 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 59 G C -0.047 174.672 174.900 -0.301 0.000 0.975 59 G CA 0.321 44.981 45.100 -0.733 0.000 0.642 59 G HN 0.529 nan 8.290 nan 0.000 0.536 60 L N 1.073 122.231 121.223 -0.109 0.000 2.330 60 L HA 0.565 4.905 4.340 0.000 0.000 0.271 60 L C -2.069 174.790 176.870 -0.018 0.000 1.013 60 L CA -2.687 52.134 54.840 -0.032 0.000 0.816 60 L CB 2.230 44.320 42.059 0.050 0.000 1.287 60 L HN -0.144 nan 8.230 nan 0.000 0.435 61 P HA 0.121 nan 4.420 nan 0.000 0.281 61 P C 0.268 177.582 177.300 0.024 0.000 1.286 61 P CA 0.012 63.115 63.100 0.004 0.000 0.772 61 P CB 0.472 32.178 31.700 0.009 0.000 0.862 62 I N 0.717 121.299 120.570 0.018 0.000 4.057 62 I HA 0.540 4.710 4.170 0.000 0.000 0.334 62 I C 0.611 176.732 176.117 0.006 0.000 1.308 62 I CA -0.112 61.207 61.300 0.031 0.000 1.125 62 I CB 0.378 38.405 38.000 0.045 0.000 1.034 62 I HN 0.391 nan 8.210 nan 0.000 0.401 63 G N 0.842 109.648 108.800 0.011 0.000 2.336 63 G HA2 0.360 4.320 3.960 0.000 0.000 0.286 63 G HA3 0.360 4.320 3.960 0.000 0.000 0.286 63 G C -1.966 172.972 174.900 0.063 0.000 1.269 63 G CA -0.203 44.888 45.100 -0.015 0.000 0.873 63 G HN 0.380 nan 8.290 nan 0.000 0.494 64 Y N -2.080 118.191 120.300 -0.049 0.000 2.625 64 Y HA 0.859 5.409 4.550 0.000 0.000 0.338 64 Y C 0.005 175.869 175.900 -0.059 0.000 1.123 64 Y CA -1.298 56.773 58.100 -0.048 0.000 1.046 64 Y CB 1.093 39.530 38.460 -0.039 0.000 1.299 64 Y HN 1.348 nan 8.280 nan 0.000 0.464 65 A N 2.181 125.076 122.820 0.125 0.000 2.363 65 A HA 0.481 4.801 4.320 0.000 0.000 0.270 65 A C 0.248 177.889 177.584 0.095 0.000 1.121 65 A CA -0.650 51.401 52.037 0.023 0.000 0.800 65 A CB 0.071 19.081 19.000 0.018 0.000 1.052 65 A HN 0.964 nan 8.150 nan 0.000 0.493 66 L N 0.991 122.207 121.223 -0.012 0.000 2.509 66 L HA 0.294 4.634 4.340 0.000 0.000 0.222 66 L C 1.036 177.921 176.870 0.025 0.000 1.123 66 L CA 0.979 55.837 54.840 0.030 0.000 0.856 66 L CB -0.336 41.701 42.059 -0.037 0.000 0.985 66 L HN 0.822 nan 8.230 nan 0.000 0.456 67 A N -1.468 121.354 122.820 0.004 0.000 2.610 67 A HA 0.422 4.742 4.320 0.000 0.000 0.291 67 A C -1.468 176.118 177.584 0.004 0.000 1.086 67 A CA -0.798 51.243 52.037 0.007 0.000 0.677 67 A CB 0.766 19.768 19.000 0.003 0.000 1.278 67 A HN -0.084 nan 8.150 nan 0.000 0.414 68 D N 0.845 121.251 120.400 0.010 0.000 2.493 68 D HA 0.324 4.964 4.640 0.000 0.000 0.240 68 D C -0.336 175.969 176.300 0.009 0.000 1.142 68 D CA 1.213 55.219 54.000 0.010 0.000 0.872 68 D CB 0.291 41.099 40.800 0.013 0.000 1.173 68 D HN 0.386 nan 8.370 nan 0.000 0.467 69 I N 1.706 122.280 120.570 0.007 0.000 2.406 69 I HA 0.384 4.554 4.170 0.000 0.000 0.290 69 I C 0.337 176.468 176.117 0.024 0.000 0.999 69 I CA -0.969 60.338 61.300 0.011 0.000 1.124 69 I CB 1.748 39.745 38.000 -0.005 0.000 1.289 69 I HN 0.271 nan 8.210 nan 0.000 0.441 70 A N 4.829 127.671 122.820 0.036 0.000 2.340 70 A HA 0.740 5.060 4.320 0.000 0.000 0.268 70 A C 0.450 178.064 177.584 0.050 0.000 1.100 70 A CA -0.450 51.609 52.037 0.038 0.000 0.803 70 A CB 0.639 19.661 19.000 0.037 0.000 1.043 70 A HN 0.855 nan 8.150 nan 0.000 0.488 71 A N 0.855 123.701 122.820 0.044 0.000 2.567 71 A HA 0.447 4.767 4.320 0.000 0.000 0.240 71 A C 1.596 179.225 177.584 0.074 0.000 1.053 71 A CA 0.954 53.026 52.037 0.058 0.000 0.755 71 A CB -0.854 18.170 19.000 0.041 0.000 0.978 71 A HN 2.762 nan 8.150 nan 0.000 0.507 72 G N 1.585 110.461 108.800 0.126 0.000 2.176 72 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 72 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 72 G C 0.035 175.005 174.900 0.118 0.000 0.979 72 G CA 0.467 45.636 45.100 0.115 0.000 0.641 72 G HN 0.889 nan 8.290 nan 0.000 0.530 73 E N 0.231 120.520 120.200 0.148 0.000 2.343 73 E HA 0.266 4.616 4.350 0.000 0.000 0.269 73 E C 0.312 177.083 176.600 0.284 0.000 1.047 73 E CA -0.723 55.784 56.400 0.177 0.000 0.874 73 E CB 0.640 30.426 29.700 0.144 0.000 1.033 73 E HN 0.473 nan 8.360 nan 0.000 0.409 74 H N 1.989 121.173 119.070 0.189 0.000 3.107 74 H HA 0.039 4.595 4.556 0.000 0.000 0.301 74 H C -0.847 174.665 175.328 0.306 0.000 0.981 74 H CA -0.378 55.824 56.048 0.257 0.000 1.443 74 H CB 0.382 30.270 29.762 0.210 0.000 1.479 74 H HN 0.059 nan 8.280 nan 0.000 0.564 75 V N 6.672 126.709 119.914 0.204 0.000 2.350 75 V HA 0.199 4.319 4.120 0.000 0.000 0.276 75 V C -0.276 175.798 176.094 -0.033 0.000 1.028 75 V CA -0.160 62.136 62.300 -0.007 0.000 0.860 75 V CB 1.018 32.848 31.823 0.013 0.000 0.990 75 V HN 0.837 nan 8.190 nan 0.000 0.453 76 H N 3.021 121.891 119.070 -0.333 0.000 3.234 76 H HA 0.591 5.147 4.556 -0.000 0.000 0.280 76 H C 1.072 176.289 175.328 -0.184 0.000 1.601 76 H CA 0.156 56.081 56.048 -0.206 0.000 1.198 76 H CB 1.359 31.025 29.762 -0.160 0.000 1.840 76 H HN 0.388 nan 8.280 nan 0.000 0.681 77 A N -0.083 122.517 122.820 -0.367 0.000 2.024 77 A HA -0.208 4.112 4.320 0.000 0.000 0.220 77 A C 1.861 179.395 177.584 -0.084 0.000 1.164 77 A CA 2.130 54.019 52.037 -0.247 0.000 0.643 77 A CB -1.131 17.734 19.000 -0.224 0.000 0.806 77 A HN 0.767 nan 8.150 nan 0.000 0.451 78 H N 0.273 119.303 119.070 -0.068 0.000 2.423 78 H HA -0.058 4.498 4.556 0.000 0.000 0.297 78 H C 0.881 176.181 175.328 -0.046 0.000 1.075 78 H CA 1.515 57.544 56.048 -0.032 0.000 1.342 78 H CB -0.353 29.415 29.762 0.010 0.000 1.395 78 H HN 0.653 nan 8.280 nan 0.000 0.530 79 N N 0.424 118.745 118.700 -0.632 0.000 2.160 79 N HA 0.034 4.774 4.740 0.000 0.000 0.226 79 N C -0.241 175.085 175.510 -0.307 0.000 1.256 79 N CA 0.403 53.195 53.050 -0.429 0.000 0.890 79 N CB 0.682 38.872 38.487 -0.495 0.000 1.116 79 N HN 0.438 nan 8.380 nan 0.000 0.517 80 T N -2.812 111.550 114.554 -0.319 0.000 2.883 80 T HA 0.534 4.884 4.350 0.000 0.000 0.301 80 T C -1.144 173.343 174.700 -0.355 0.000 1.158 80 T CA -0.937 60.979 62.100 -0.306 0.000 1.007 80 T CB 2.884 71.594 68.868 -0.263 0.000 1.186 80 T HN 0.088 nan 8.240 nan 0.000 0.499 81 R N 0.691 120.878 120.500 -0.522 0.000 2.599 81 R HA 0.572 4.912 4.340 0.000 0.000 0.295 81 R C -1.046 175.004 176.300 -0.416 0.000 0.963 81 R CA -0.473 55.327 56.100 -0.501 0.000 0.883 81 R CB 1.966 31.851 30.300 -0.692 0.000 1.171 81 R HN 0.851 nan 8.270 nan 0.000 0.450 82 T N 3.062 117.470 114.554 -0.245 0.000 2.799 82 T HA 0.248 4.598 4.350 0.000 0.000 0.286 82 T C 0.423 175.070 174.700 -0.087 0.000 0.973 82 T CA -0.447 61.566 62.100 -0.145 0.000 1.035 82 T CB 0.784 69.587 68.868 -0.109 0.000 0.932 82 T HN 0.473 nan 8.240 nan 0.000 0.469 83 N N 2.095 120.775 118.700 -0.033 0.000 2.200 83 N HA 0.261 5.001 4.740 0.000 0.000 0.224 83 N C 0.338 175.857 175.510 0.015 0.000 1.179 83 N CA -0.111 52.948 53.050 0.014 0.000 0.877 83 N CB 0.207 38.737 38.487 0.072 0.000 1.072 83 N HN 0.513 nan 8.380 nan 0.000 0.519 84 L N 0.000 121.228 121.223 0.008 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.846 54.840 0.010 0.000 0.813 84 L CB 0.000 42.068 42.059 0.016 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502